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 3kla_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.155 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N 0.134 115.720 115.700 -0.189 0.000 2.593 2 S HA 0.628 5.098 4.470 0.000 0.000 0.269 2 S C -0.488 173.863 174.600 -0.415 0.000 1.334 2 S CA -0.263 57.844 58.200 -0.156 0.000 1.015 2 S CB 0.469 63.623 63.200 -0.077 0.000 0.912 2 S HN 0.517 nan 8.310 nan 0.000 0.541 3 H N -0.089 118.991 119.070 0.016 0.000 2.946 3 H HA 0.625 5.181 4.556 0.000 0.000 0.365 3 H C -0.583 174.740 175.328 -0.008 0.000 1.197 3 H CA -0.660 55.374 56.048 -0.023 0.000 1.131 3 H CB 1.951 31.640 29.762 -0.123 0.000 1.849 3 H HN 0.701 nan 8.280 nan 0.000 0.555 4 S N 0.851 116.644 115.700 0.155 0.000 2.569 4 S HA 0.610 5.080 4.470 0.000 0.000 0.280 4 S C -0.685 174.000 174.600 0.143 0.000 1.111 4 S CA -0.953 57.324 58.200 0.128 0.000 0.887 4 S CB 2.703 65.961 63.200 0.097 0.000 1.095 4 S HN 0.595 nan 8.310 nan 0.000 0.476 5 M N 2.355 122.051 119.600 0.160 0.000 2.321 5 M HA 0.627 5.107 4.480 0.000 0.000 0.315 5 M C -1.487 174.900 176.300 0.145 0.000 1.052 5 M CA -0.395 55.015 55.300 0.184 0.000 0.936 5 M CB 1.446 34.190 32.600 0.239 0.000 1.639 5 M HN 0.771 nan 8.290 nan 0.000 0.433 6 R N 3.595 124.124 120.500 0.048 0.000 2.604 6 R HA 0.433 4.773 4.340 0.000 0.000 0.281 6 R C -2.128 173.937 176.300 -0.391 0.000 1.020 6 R CA -0.576 55.433 56.100 -0.151 0.000 0.899 6 R CB 1.996 32.177 30.300 -0.199 0.000 1.205 6 R HN 0.701 nan 8.270 nan 0.000 0.450 7 Y N 1.462 121.499 120.300 -0.439 0.000 2.409 7 Y HA 0.520 5.071 4.550 0.000 0.000 0.339 7 Y C -0.243 175.056 175.900 -1.000 0.000 1.033 7 Y CA -0.558 57.161 58.100 -0.634 0.000 1.094 7 Y CB 1.573 39.612 38.460 -0.701 0.000 1.210 7 Y HN 0.370 nan 8.280 nan 0.000 0.456 8 F N 3.365 123.004 119.950 -0.519 0.000 2.518 8 F HA 0.565 5.092 4.527 0.000 0.000 0.323 8 F C -1.218 174.185 175.800 -0.660 0.000 1.129 8 F CA -1.024 56.753 58.000 -0.371 0.000 0.920 8 F CB 1.084 39.987 39.000 -0.163 0.000 1.160 8 F HN 0.205 nan 8.300 nan 0.000 0.440 9 F N 0.853 120.882 119.950 0.132 0.000 2.507 9 F HA 0.639 5.166 4.527 0.000 0.000 0.325 9 F C -0.099 175.744 175.800 0.072 0.000 1.116 9 F CA -0.881 57.120 58.000 0.002 0.000 0.930 9 F CB 2.296 41.367 39.000 0.118 0.000 1.146 9 F HN 0.213 nan 8.300 nan 0.000 0.447 10 T N 1.388 115.988 114.554 0.077 0.000 2.841 10 T HA 0.466 4.817 4.350 0.000 0.000 0.285 10 T C -0.840 173.977 174.700 0.195 0.000 0.991 10 T CA -0.775 61.407 62.100 0.136 0.000 0.966 10 T CB 1.652 70.548 68.868 0.046 0.000 0.962 10 T HN 0.506 nan 8.240 nan 0.000 0.438 11 S N 2.258 118.173 115.700 0.358 0.000 2.519 11 S HA 0.701 5.172 4.470 0.000 0.000 0.309 11 S C -0.849 173.903 174.600 0.253 0.000 1.100 11 S CA -0.547 57.905 58.200 0.420 0.000 1.059 11 S CB 0.672 64.250 63.200 0.629 0.000 1.008 11 S HN 0.499 nan 8.310 nan 0.000 0.478 12 V N 4.809 124.843 119.914 0.200 0.000 2.443 12 V HA 0.453 4.573 4.120 0.000 0.000 0.293 12 V C 0.247 176.419 176.094 0.131 0.000 1.021 12 V CA -0.921 61.460 62.300 0.136 0.000 0.848 12 V CB 1.475 33.346 31.823 0.081 0.000 0.998 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 5.157 120.940 115.700 0.137 0.000 2.572 13 S HA 0.474 4.944 4.470 0.000 0.000 0.279 13 S C 0.106 174.755 174.600 0.082 0.000 1.341 13 S CA -0.496 57.777 58.200 0.122 0.000 1.043 13 S CB 0.598 63.891 63.200 0.154 0.000 0.887 13 S HN 0.736 nan 8.310 nan 0.000 0.516 14 R N 1.475 122.017 120.500 0.070 0.000 2.653 14 R HA 0.289 4.630 4.340 0.000 0.000 0.269 14 R C -3.073 173.253 176.300 0.043 0.000 1.603 14 R CA -1.493 54.635 56.100 0.046 0.000 1.671 14 R CB 0.912 31.237 30.300 0.042 0.000 1.300 14 R HN 0.461 nan 8.270 nan 0.000 0.668 15 P HA 0.017 nan 4.420 nan 0.000 0.267 15 P C 0.872 178.191 177.300 0.031 0.000 1.209 15 P CA 0.997 64.124 63.100 0.044 0.000 0.763 15 P CB 0.908 32.641 31.700 0.054 0.000 0.816 16 G N 3.473 112.289 108.800 0.027 0.000 2.179 16 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 16 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 16 G C 0.639 175.550 174.900 0.018 0.000 0.977 16 G CA -0.181 44.931 45.100 0.020 0.000 0.641 16 G HN 0.580 nan 8.290 nan 0.000 0.533 17 R N -0.055 120.457 120.500 0.021 0.000 2.690 17 R HA 0.501 4.841 4.340 0.000 0.000 0.419 17 R C 1.112 177.426 176.300 0.023 0.000 1.090 17 R CA 0.359 56.470 56.100 0.018 0.000 1.064 17 R CB 0.642 30.951 30.300 0.015 0.000 1.391 17 R HN 1.452 nan 8.270 nan 0.000 0.586 18 G N 1.397 110.213 108.800 0.025 0.000 2.627 18 G HA2 -0.248 3.712 3.960 0.000 0.000 0.214 18 G HA3 -0.248 3.712 3.960 0.000 0.000 0.214 18 G C -0.823 174.100 174.900 0.039 0.000 1.331 18 G CA -0.815 44.302 45.100 0.029 0.000 0.891 18 G HN 0.203 nan 8.290 nan 0.000 0.539 19 E N 1.832 122.058 120.200 0.044 0.000 2.390 19 E HA 0.495 4.845 4.350 0.000 0.000 0.261 19 E C -1.571 175.074 176.600 0.075 0.000 1.076 19 E CA -0.868 55.565 56.400 0.056 0.000 0.905 19 E CB 0.425 30.158 29.700 0.055 0.000 0.984 19 E HN 0.418 nan 8.360 nan 0.000 0.427 20 P HA 0.005 nan 4.420 nan 0.000 0.266 20 P C -0.586 176.807 177.300 0.156 0.000 1.195 20 P CA -0.125 63.049 63.100 0.124 0.000 0.768 20 P CB 0.492 32.280 31.700 0.147 0.000 0.838 21 R N 2.422 123.011 120.500 0.149 0.000 2.489 21 R HA 0.291 4.631 4.340 0.000 0.000 0.287 21 R C -1.188 175.280 176.300 0.279 0.000 1.053 21 R CA 0.227 56.423 56.100 0.160 0.000 1.036 21 R CB -0.793 29.564 30.300 0.094 0.000 0.966 21 R HN 0.404 nan 8.270 nan 0.000 0.432 22 F N 5.755 125.776 119.950 0.119 0.000 2.536 22 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 22 F C -1.212 174.693 175.800 0.175 0.000 1.144 22 F CA -1.058 57.045 58.000 0.173 0.000 0.924 22 F CB 1.076 40.208 39.000 0.221 0.000 1.181 22 F HN 0.418 nan 8.300 nan 0.000 0.438 23 I N 5.456 125.755 120.570 -0.452 0.000 2.466 23 I HA 0.704 4.874 4.170 0.000 0.000 0.289 23 I C -0.787 175.007 176.117 -0.539 0.000 1.026 23 I CA -0.861 60.228 61.300 -0.352 0.000 1.078 23 I CB 1.940 39.835 38.000 -0.174 0.000 1.249 23 I HN 0.738 nan 8.210 nan 0.000 0.429 24 A N 6.207 128.820 122.820 -0.345 0.000 2.355 24 A HA 0.905 5.225 4.320 0.000 0.000 0.317 24 A C -0.806 176.652 177.584 -0.210 0.000 1.094 24 A CA -0.578 51.256 52.037 -0.337 0.000 0.764 24 A CB 1.701 20.637 19.000 -0.107 0.000 1.230 24 A HN 0.609 nan 8.150 nan 0.000 0.448 25 V N -0.535 119.239 119.914 -0.233 0.000 2.925 25 V HA 0.992 5.112 4.120 0.000 0.000 0.311 25 V C 0.006 176.034 176.094 -0.109 0.000 1.104 25 V CA -0.114 62.099 62.300 -0.145 0.000 0.954 25 V CB 1.529 33.318 31.823 -0.056 0.000 1.022 25 V HN 1.521 nan 8.190 nan 0.000 0.427 26 G N 1.812 110.410 108.800 -0.336 0.000 2.495 26 G HA2 0.712 4.672 3.960 0.000 0.000 0.318 26 G HA3 0.712 4.672 3.960 0.000 0.000 0.318 26 G C -2.002 172.684 174.900 -0.356 0.000 1.257 26 G CA -0.657 44.114 45.100 -0.547 0.000 0.962 26 G HN 0.683 nan 8.290 nan 0.000 0.483 27 Y N 0.284 120.641 120.300 0.095 0.000 2.485 27 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 27 Y C -0.026 176.121 175.900 0.411 0.000 0.998 27 Y CA -0.813 57.502 58.100 0.359 0.000 1.059 27 Y CB 2.867 41.499 38.460 0.286 0.000 1.234 27 Y HN 0.355 nan 8.280 nan 0.000 0.461 28 V N 4.116 124.342 119.914 0.520 0.000 2.384 28 V HA 0.279 4.399 4.120 0.000 0.000 0.287 28 V C -0.218 176.080 176.094 0.340 0.000 1.020 28 V CA -0.767 61.698 62.300 0.276 0.000 0.850 28 V CB 0.807 32.657 31.823 0.046 0.000 0.987 28 V HN 0.964 nan 8.190 nan 0.000 0.436 29 D N 3.350 123.916 120.400 0.277 0.000 3.608 29 D HA -0.238 4.402 4.640 0.000 0.000 0.152 29 D C 0.524 177.005 176.300 0.302 0.000 0.971 29 D CA 1.786 55.935 54.000 0.249 0.000 1.072 29 D CB -0.288 40.685 40.800 0.288 0.000 0.507 29 D HN 0.711 nan 8.370 nan 0.000 0.520 30 D N 0.685 121.289 120.400 0.340 0.000 2.395 30 D HA 0.137 4.777 4.640 0.000 0.000 0.226 30 D C -0.251 176.482 176.300 0.722 0.000 1.146 30 D CA 0.437 54.691 54.000 0.424 0.000 0.830 30 D CB 0.126 41.032 40.800 0.178 0.000 0.958 30 D HN 0.044 nan 8.370 nan 0.000 0.501 31 T N 0.918 115.879 114.554 0.678 0.000 2.791 31 T HA 0.169 4.519 4.350 0.000 0.000 0.288 31 T C 0.042 174.936 174.700 0.324 0.000 0.999 31 T CA -0.548 61.855 62.100 0.505 0.000 0.952 31 T CB 2.458 71.600 68.868 0.456 0.000 0.938 31 T HN -0.028 nan 8.240 nan 0.000 0.444 32 Q N 2.267 122.013 119.800 -0.091 0.000 2.373 32 Q HA 0.309 4.650 4.340 0.000 0.000 0.255 32 Q C -0.117 175.784 176.000 -0.165 0.000 0.980 32 Q CA -0.040 55.415 55.803 -0.581 0.000 0.882 32 Q CB 0.355 28.649 28.738 -0.740 0.000 1.249 32 Q HN 0.822 nan 8.270 nan 0.000 0.438 33 F N 1.756 121.479 119.950 -0.379 0.000 2.856 33 F HA 0.307 4.834 4.527 0.001 0.000 0.338 33 F C -0.649 174.977 175.800 -0.290 0.000 1.005 33 F CA -0.335 57.399 58.000 -0.444 0.000 1.155 33 F CB 0.323 38.945 39.000 -0.630 0.000 1.010 33 F HN 0.203 nan 8.300 nan 0.000 0.587 34 V N 0.553 119.979 119.914 -0.813 0.000 3.114 34 V HA 0.853 4.973 4.120 0.000 0.000 0.308 34 V C -0.872 175.039 176.094 -0.305 0.000 1.168 34 V CA -1.145 60.898 62.300 -0.427 0.000 1.015 34 V CB 1.932 33.533 31.823 -0.369 0.000 1.050 34 V HN 0.605 nan 8.190 nan 0.000 0.433 35 R N 1.603 122.023 120.500 -0.134 0.000 2.739 35 R HA 0.847 5.187 4.340 0.000 0.000 0.271 35 R C -2.220 174.115 176.300 0.059 0.000 1.010 35 R CA -0.667 55.381 56.100 -0.087 0.000 0.897 35 R CB 2.235 32.458 30.300 -0.129 0.000 1.236 35 R HN 0.893 nan 8.270 nan 0.000 0.466 36 F N 1.482 121.379 119.950 -0.089 0.000 2.561 36 F HA 0.442 4.970 4.527 0.000 0.000 0.313 36 F C -1.770 174.004 175.800 -0.044 0.000 1.126 36 F CA -0.637 57.347 58.000 -0.028 0.000 0.918 36 F CB 2.380 41.412 39.000 0.053 0.000 1.199 36 F HN 0.756 nan 8.300 nan 0.000 0.444 37 D N 2.697 122.643 120.400 -0.756 0.000 2.620 37 D HA 0.207 4.847 4.640 0.000 0.000 0.252 37 D C 0.529 176.418 176.300 -0.685 0.000 1.207 37 D CA -0.064 53.636 54.000 -0.501 0.000 0.884 37 D CB 2.044 42.670 40.800 -0.290 0.000 1.262 37 D HN 0.493 nan 8.370 nan 0.000 0.552 38 S N 2.585 118.107 115.700 -0.296 0.000 2.440 38 S HA -0.180 4.291 4.470 0.000 0.000 0.238 38 S C 0.966 175.507 174.600 -0.098 0.000 1.010 38 S CA 0.931 59.086 58.200 -0.075 0.000 0.972 38 S CB 0.002 63.350 63.200 0.248 0.000 0.774 38 S HN 0.436 nan 8.310 nan 0.000 0.501 39 D N 1.804 122.137 120.400 -0.112 0.000 2.350 39 D HA 0.440 5.080 4.640 0.000 0.000 0.213 39 D C 0.765 177.004 176.300 -0.103 0.000 1.031 39 D CA 0.543 54.498 54.000 -0.074 0.000 0.861 39 D CB 0.160 40.932 40.800 -0.047 0.000 0.926 39 D HN 0.602 nan 8.370 nan 0.000 0.520 40 A N 0.232 122.950 122.820 -0.170 0.000 2.304 40 A HA 0.580 4.900 4.320 0.000 0.000 0.271 40 A C 1.469 178.977 177.584 -0.126 0.000 1.091 40 A CA 0.222 52.165 52.037 -0.157 0.000 0.812 40 A CB 0.792 19.667 19.000 -0.208 0.000 1.056 40 A HN 0.106 nan 8.150 nan 0.000 0.489 41 A N 0.695 123.460 122.820 -0.093 0.000 1.968 41 A HA -0.017 4.303 4.320 0.000 0.000 0.217 41 A C 2.385 179.937 177.584 -0.053 0.000 1.169 41 A CA 2.135 54.135 52.037 -0.062 0.000 0.638 41 A CB -1.033 17.938 19.000 -0.050 0.000 0.812 41 A HN 1.635 nan 8.150 nan 0.000 0.446 42 S N -1.688 113.969 115.700 -0.071 0.000 2.382 42 S HA -0.189 4.281 4.470 0.000 0.000 0.228 42 S C 0.951 175.553 174.600 0.004 0.000 1.027 42 S CA 1.270 59.444 58.200 -0.043 0.000 0.991 42 S CB -0.320 62.842 63.200 -0.063 0.000 0.823 42 S HN 0.535 nan 8.310 nan 0.000 0.469 43 Q N 0.252 120.046 119.800 -0.009 0.000 2.481 43 Q HA -0.141 4.199 4.340 0.000 0.000 0.272 43 Q C -0.514 175.685 176.000 0.332 0.000 1.157 43 Q CA 1.022 56.913 55.803 0.146 0.000 0.935 43 Q CB -1.655 27.167 28.738 0.141 0.000 1.338 43 Q HN 0.753 nan 8.270 nan 0.000 0.494 44 R N -0.512 120.139 120.500 0.252 0.000 2.854 44 R HA 0.589 4.929 4.340 0.000 0.000 0.271 44 R C 0.168 176.703 176.300 0.392 0.000 0.994 44 R CA -1.264 55.004 56.100 0.280 0.000 0.945 44 R CB 0.972 31.340 30.300 0.113 0.000 1.194 44 R HN 0.086 nan 8.270 nan 0.000 0.476 45 M N 1.872 121.691 119.600 0.365 0.000 2.238 45 M HA 0.052 4.532 4.480 0.000 0.000 0.350 45 M C -0.737 175.689 176.300 0.211 0.000 1.321 45 M CA 1.202 56.710 55.300 0.348 0.000 1.097 45 M CB 0.340 33.122 32.600 0.304 0.000 1.713 45 M HN 0.391 nan 8.290 nan 0.000 0.455 46 E N 6.506 126.751 120.200 0.075 0.000 2.238 46 E HA 0.514 4.864 4.350 0.000 0.000 0.267 46 E C -2.535 173.959 176.600 -0.177 0.000 0.887 46 E CA -2.155 54.121 56.400 -0.206 0.000 0.769 46 E CB 1.358 30.953 29.700 -0.176 0.000 1.187 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 P HA 0.112 nan 4.420 nan 0.000 0.271 47 P C -0.254 176.942 177.300 -0.174 0.000 1.216 47 P CA -0.247 62.775 63.100 -0.131 0.000 0.776 47 P CB 0.928 32.505 31.700 -0.204 0.000 0.881 48 R N 0.666 121.053 120.500 -0.188 0.000 2.566 48 R HA 0.484 4.825 4.340 0.000 0.000 0.388 48 R C -0.013 176.136 176.300 -0.252 0.000 0.989 48 R CA -0.268 55.704 56.100 -0.214 0.000 1.164 48 R CB 0.778 30.942 30.300 -0.227 0.000 1.459 48 R HN 0.543 nan 8.270 nan 0.000 0.553 49 A N 1.164 123.771 122.820 -0.356 0.000 2.449 49 A HA 0.619 4.939 4.320 0.000 0.000 0.302 49 A C -2.236 175.059 177.584 -0.481 0.000 1.048 49 A CA -1.288 50.434 52.037 -0.525 0.000 0.708 49 A CB 1.916 20.267 19.000 -1.083 0.000 1.274 49 A HN -0.191 nan 8.150 nan 0.000 0.410 50 P HA -0.086 nan 4.420 nan 0.000 0.223 50 P C 1.136 178.408 177.300 -0.046 0.000 1.151 50 P CA 1.017 64.044 63.100 -0.122 0.000 0.787 50 P CB -0.042 31.648 31.700 -0.017 0.000 0.788 51 W N -1.472 119.849 121.300 0.035 0.000 3.047 51 W HA 0.255 4.915 4.660 0.000 0.000 0.250 51 W C 0.939 177.484 176.519 0.042 0.000 1.314 51 W CA -0.197 57.166 57.345 0.029 0.000 1.540 51 W CB -0.948 28.513 29.460 0.002 0.000 1.127 51 W HN -0.105 nan 8.180 nan 0.000 0.679 52 I N 1.161 121.657 120.570 -0.124 0.000 3.941 52 I HA 0.027 4.198 4.170 0.000 0.000 0.321 52 I C 2.226 178.481 176.117 0.231 0.000 1.284 52 I CA 0.671 61.976 61.300 0.008 0.000 1.226 52 I CB -0.081 37.815 38.000 -0.174 0.000 1.045 52 I HN -0.182 nan 8.210 nan 0.000 0.420 53 E N 0.306 120.600 120.200 0.157 0.000 2.118 53 E HA -0.290 4.060 4.350 0.000 0.000 0.195 53 E C 1.499 178.262 176.600 0.271 0.000 0.992 53 E CA 1.378 57.895 56.400 0.196 0.000 0.804 53 E CB -0.072 29.651 29.700 0.039 0.000 0.741 53 E HN 0.643 nan 8.360 nan 0.000 0.458 54 Q N 0.613 120.537 119.800 0.207 0.000 2.444 54 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 54 Q C 0.072 176.191 176.000 0.197 0.000 0.948 54 Q CA 0.239 56.152 55.803 0.183 0.000 0.946 54 Q CB 0.258 29.076 28.738 0.133 0.000 1.027 54 Q HN 0.076 nan 8.270 nan 0.000 0.513 55 E N 1.224 121.539 120.200 0.193 0.000 2.415 55 E HA 0.086 4.436 4.350 0.000 0.000 0.262 55 E C 0.494 177.221 176.600 0.213 0.000 1.038 55 E CA 0.345 56.763 56.400 0.030 0.000 0.921 55 E CB 0.479 29.860 29.700 -0.532 0.000 0.950 55 E HN 0.291 nan 8.360 nan 0.000 0.438 56 G N 2.163 111.068 108.800 0.176 0.000 2.588 56 G HA2 0.144 4.104 3.960 0.000 0.000 0.278 56 G HA3 0.144 4.104 3.960 0.000 0.000 0.278 56 G C -1.448 173.659 174.900 0.346 0.000 1.307 56 G CA -0.745 44.504 45.100 0.248 0.000 1.016 56 G HN 0.326 nan 8.290 nan 0.000 0.503 57 P HA -0.111 nan 4.420 nan 0.000 0.218 57 P C 1.281 178.719 177.300 0.229 0.000 1.149 57 P CA 1.137 64.414 63.100 0.296 0.000 0.817 57 P CB 0.300 32.118 31.700 0.195 0.000 0.785 58 E N -0.130 120.178 120.200 0.179 0.000 2.070 58 E HA -0.233 4.117 4.350 0.000 0.000 0.197 58 E C 2.144 178.808 176.600 0.107 0.000 1.004 58 E CA 1.373 57.856 56.400 0.138 0.000 0.805 58 E CB -1.405 28.379 29.700 0.141 0.000 0.744 58 E HN 0.246 nan 8.360 nan 0.000 0.451 59 Y N -0.858 119.425 120.300 -0.028 0.000 2.070 59 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 59 Y C 2.038 177.771 175.900 -0.278 0.000 1.148 59 Y CA 2.489 60.459 58.100 -0.217 0.000 1.125 59 Y CB -0.585 37.636 38.460 -0.399 0.000 0.975 59 Y HN 0.131 nan 8.280 nan 0.000 0.492 60 W N 0.559 121.963 121.300 0.174 0.000 2.388 60 W HA -0.153 4.507 4.660 0.000 0.000 0.294 60 W C 2.156 178.658 176.519 -0.027 0.000 1.212 60 W CA 0.931 58.313 57.345 0.062 0.000 1.271 60 W CB -0.421 29.120 29.460 0.135 0.000 1.126 60 W HN 0.078 nan 8.180 nan 0.000 0.535 61 D N -0.438 120.075 120.400 0.188 0.000 2.117 61 D HA -0.130 4.510 4.640 0.000 0.000 0.197 61 D C 2.399 178.701 176.300 0.003 0.000 0.987 61 D CA 1.861 55.919 54.000 0.097 0.000 0.829 61 D CB -1.060 39.793 40.800 0.089 0.000 0.961 61 D HN 0.191 nan 8.370 nan 0.000 0.460 62 G N 0.739 109.500 108.800 -0.066 0.000 2.402 62 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 62 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 62 G C 1.498 176.273 174.900 -0.207 0.000 1.162 62 G CA 0.394 45.417 45.100 -0.129 0.000 0.777 62 G HN 0.136 nan 8.290 nan 0.000 0.539 63 E N 0.550 120.554 120.200 -0.327 0.000 2.150 63 E HA -0.065 4.285 4.350 0.000 0.000 0.193 63 E C 2.711 179.206 176.600 -0.175 0.000 0.985 63 E CA 1.108 57.305 56.400 -0.338 0.000 0.814 63 E CB -0.642 28.758 29.700 -0.500 0.000 0.752 63 E HN 0.324 nan 8.360 nan 0.000 0.466 64 T N 1.130 115.645 114.554 -0.065 0.000 2.737 64 T HA -0.139 4.211 4.350 0.000 0.000 0.265 64 T C 1.962 176.591 174.700 -0.119 0.000 1.038 64 T CA 1.347 63.423 62.100 -0.039 0.000 1.144 64 T CB -0.102 68.808 68.868 0.069 0.000 0.866 64 T HN 0.145 nan 8.240 nan 0.000 0.434 65 R N 1.185 121.632 120.500 -0.087 0.000 2.094 65 R HA -0.143 4.197 4.340 0.000 0.000 0.239 65 R C 2.317 178.544 176.300 -0.122 0.000 1.137 65 R CA 1.737 57.785 56.100 -0.088 0.000 0.943 65 R CB -0.093 30.170 30.300 -0.061 0.000 0.850 65 R HN 0.319 nan 8.270 nan 0.000 0.433 66 K N -0.454 119.860 120.400 -0.143 0.000 2.097 66 K HA -0.089 4.231 4.320 0.000 0.000 0.205 66 K C 2.012 178.502 176.600 -0.182 0.000 1.050 66 K CA 1.253 57.462 56.287 -0.130 0.000 0.938 66 K CB -0.144 32.257 32.500 -0.165 0.000 0.718 66 K HN 0.091 nan 8.250 nan 0.000 0.442 67 V N 1.787 121.516 119.914 -0.310 0.000 2.548 67 V HA -0.201 3.919 4.120 0.000 0.000 0.249 67 V C 1.763 177.596 176.094 -0.436 0.000 1.055 67 V CA 1.629 63.696 62.300 -0.388 0.000 1.065 67 V CB -0.163 31.419 31.823 -0.401 0.000 0.681 67 V HN 0.245 nan 8.190 nan 0.000 0.462 68 K N 0.133 120.259 120.400 -0.457 0.000 2.097 68 K HA -0.116 4.204 4.320 0.000 0.000 0.206 68 K C 2.208 178.659 176.600 -0.249 0.000 1.049 68 K CA 1.482 57.549 56.287 -0.367 0.000 0.933 68 K CB -0.379 31.988 32.500 -0.221 0.000 0.717 68 K HN 0.540 nan 8.250 nan 0.000 0.442 69 A N 0.960 123.686 122.820 -0.157 0.000 1.930 69 A HA -0.165 4.155 4.320 0.000 0.000 0.217 69 A C 1.668 179.173 177.584 -0.132 0.000 1.175 69 A CA 1.387 53.358 52.037 -0.111 0.000 0.627 69 A CB -0.651 18.311 19.000 -0.064 0.000 0.815 69 A HN 0.247 nan 8.150 nan 0.000 0.443 70 H N -0.452 118.434 119.070 -0.306 0.000 2.319 70 H HA -0.108 4.449 4.556 0.000 0.000 0.299 70 H C 2.626 177.547 175.328 -0.678 0.000 1.092 70 H CA 1.673 57.490 56.048 -0.386 0.000 1.302 70 H CB -0.394 29.147 29.762 -0.368 0.000 1.373 70 H HN 0.497 nan 8.280 nan 0.000 0.497 71 S N -0.340 114.836 115.700 -0.873 0.000 2.370 71 S HA -0.200 4.271 4.470 0.000 0.000 0.226 71 S C 2.020 176.296 174.600 -0.541 0.000 1.033 71 S CA 1.252 58.648 58.200 -1.340 0.000 1.011 71 S CB -0.010 62.644 63.200 -0.911 0.000 0.852 71 S HN 0.364 nan 8.310 nan 0.000 0.457 72 Q N 0.438 120.053 119.800 -0.308 0.000 2.119 72 Q HA -0.027 4.314 4.340 0.000 0.000 0.201 72 Q C 2.399 178.343 176.000 -0.094 0.000 0.972 72 Q CA 1.654 57.364 55.803 -0.154 0.000 0.847 72 Q CB -1.428 27.240 28.738 -0.117 0.000 0.903 72 Q HN 0.558 nan 8.270 nan 0.000 0.433 73 T N 0.500 115.000 114.554 -0.090 0.000 2.684 73 T HA -0.159 4.191 4.350 0.000 0.000 0.267 73 T C 1.558 176.305 174.700 0.079 0.000 1.036 73 T CA 1.713 63.806 62.100 -0.012 0.000 1.148 73 T CB -0.282 68.573 68.868 -0.022 0.000 0.863 73 T HN 0.349 nan 8.240 nan 0.000 0.436 74 H N 0.490 119.507 119.070 -0.088 0.000 2.387 74 H HA 0.097 4.654 4.556 0.000 0.000 0.299 74 H C 2.410 177.745 175.328 0.013 0.000 1.090 74 H CA 1.253 57.312 56.048 0.018 0.000 1.332 74 H CB -0.139 29.661 29.762 0.062 0.000 1.386 74 H HN 0.199 nan 8.280 nan 0.000 0.516 75 R N 0.254 120.804 120.500 0.083 0.000 2.073 75 R HA -0.114 4.226 4.340 0.000 0.000 0.234 75 R C 1.955 178.264 176.300 0.015 0.000 1.134 75 R CA 1.486 57.614 56.100 0.047 0.000 0.952 75 R CB -0.311 29.994 30.300 0.008 0.000 0.850 75 R HN 0.153 nan 8.270 nan 0.000 0.433 76 V N 1.643 121.552 119.914 -0.009 0.000 2.287 76 V HA -0.255 3.865 4.120 0.000 0.000 0.248 76 V C 1.717 177.770 176.094 -0.069 0.000 1.053 76 V CA 2.154 64.431 62.300 -0.039 0.000 1.027 76 V CB -0.560 31.239 31.823 -0.041 0.000 0.646 76 V HN 0.378 nan 8.190 nan 0.000 0.447 77 D N 0.039 120.408 120.400 -0.051 0.000 2.149 77 D HA -0.153 4.488 4.640 0.000 0.000 0.198 77 D C 2.100 178.311 176.300 -0.149 0.000 0.990 77 D CA 1.175 55.115 54.000 -0.100 0.000 0.839 77 D CB -0.318 40.471 40.800 -0.019 0.000 0.948 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 L N 0.397 121.584 121.223 -0.059 0.000 2.042 78 L HA -0.105 4.235 4.340 0.000 0.000 0.210 78 L C 2.559 179.373 176.870 -0.093 0.000 1.076 78 L CA 1.550 56.370 54.840 -0.032 0.000 0.749 78 L CB -0.654 41.450 42.059 0.076 0.000 0.893 78 L HN 0.099 nan 8.230 nan 0.000 0.432 79 G N -1.092 107.653 108.800 -0.091 0.000 2.421 79 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 79 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 79 G C 1.554 176.323 174.900 -0.218 0.000 1.171 79 G CA 1.316 46.347 45.100 -0.114 0.000 0.775 79 G HN 0.304 nan 8.290 nan 0.000 0.543 80 T N 1.452 115.823 114.554 -0.304 0.000 2.652 80 T HA -0.092 4.258 4.350 0.000 0.000 0.267 80 T C 2.440 176.677 174.700 -0.771 0.000 1.039 80 T CA 1.194 62.967 62.100 -0.545 0.000 1.153 80 T CB -0.288 68.248 68.868 -0.554 0.000 0.863 80 T HN 0.143 nan 8.240 nan 0.000 0.428 81 L N 0.324 121.166 121.223 -0.635 0.000 2.046 81 L HA -0.069 4.271 4.340 0.000 0.000 0.208 81 L C 2.892 179.596 176.870 -0.277 0.000 1.077 81 L CA 1.277 55.754 54.840 -0.606 0.000 0.747 81 L CB -0.470 40.960 42.059 -1.048 0.000 0.896 81 L HN 0.155 nan 8.230 nan 0.000 0.432 82 R N 0.133 120.499 120.500 -0.223 0.000 2.091 82 R HA -0.176 4.164 4.340 0.000 0.000 0.238 82 R C 2.228 178.502 176.300 -0.045 0.000 1.136 82 R CA 1.644 57.688 56.100 -0.094 0.000 0.959 82 R CB -0.516 29.733 30.300 -0.085 0.000 0.856 82 R HN 0.432 nan 8.270 nan 0.000 0.437 83 G N -0.472 108.257 108.800 -0.119 0.000 2.418 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 83 G C 0.987 175.898 174.900 0.017 0.000 1.158 83 G CA 0.511 45.569 45.100 -0.070 0.000 0.771 83 G HN 0.289 nan 8.290 nan 0.000 0.545 84 Y N -0.149 120.050 120.300 -0.170 0.000 2.224 84 Y HA -0.019 4.531 4.550 0.000 0.000 0.289 84 Y C 1.986 177.656 175.900 -0.382 0.000 1.146 84 Y CA 0.060 57.972 58.100 -0.313 0.000 1.182 84 Y CB -0.689 37.488 38.460 -0.472 0.000 0.983 84 Y HN 0.317 nan 8.280 nan 0.000 0.524 85 Y N -0.293 120.083 120.300 0.126 0.000 2.493 85 Y HA 0.149 4.699 4.550 0.000 0.000 0.275 85 Y C 0.392 176.332 175.900 0.067 0.000 1.183 85 Y CA -0.602 57.562 58.100 0.106 0.000 1.258 85 Y CB -0.963 37.589 38.460 0.153 0.000 1.108 85 Y HN 0.112 nan 8.280 nan 0.000 0.521 86 N N 1.320 120.101 118.700 0.135 0.000 2.705 86 N HA -0.247 4.493 4.740 0.000 0.000 0.255 86 N C -0.684 174.884 175.510 0.098 0.000 1.008 86 N CA 0.312 53.416 53.050 0.089 0.000 0.742 86 N CB -0.717 37.811 38.487 0.069 0.000 0.906 86 N HN 0.508 nan 8.380 nan 0.000 0.541 87 Q N 0.109 119.966 119.800 0.095 0.000 2.222 87 Q HA 0.466 4.806 4.340 0.000 0.000 0.252 87 Q C 0.164 176.206 176.000 0.071 0.000 0.926 87 Q CA -0.795 55.060 55.803 0.086 0.000 0.899 87 Q CB 1.240 29.997 28.738 0.032 0.000 1.250 87 Q HN 0.392 nan 8.270 nan 0.000 0.441 88 S N 0.202 115.958 115.700 0.095 0.000 2.593 88 S HA 0.027 4.497 4.470 0.000 0.000 0.269 88 S C 0.599 175.256 174.600 0.095 0.000 1.334 88 S CA -0.645 57.603 58.200 0.081 0.000 1.015 88 S CB 1.014 64.259 63.200 0.075 0.000 0.912 88 S HN 0.782 nan 8.310 nan 0.000 0.541 89 E N 0.266 120.507 120.200 0.069 0.000 2.502 89 E HA 0.083 4.434 4.350 0.000 0.000 0.194 89 E C 1.713 178.360 176.600 0.078 0.000 1.062 89 E CA 0.396 56.838 56.400 0.069 0.000 0.867 89 E CB -0.316 29.410 29.700 0.043 0.000 0.888 89 E HN 0.795 nan 8.360 nan 0.000 0.510 90 A N 0.439 123.305 122.820 0.077 0.000 1.935 90 A HA 0.155 4.475 4.320 0.000 0.000 0.214 90 A C 1.429 179.048 177.584 0.058 0.000 1.178 90 A CA 0.796 52.868 52.037 0.058 0.000 0.640 90 A CB -0.242 18.783 19.000 0.043 0.000 0.825 90 A HN 0.267 nan 8.150 nan 0.000 0.447 91 G N -0.523 108.329 108.800 0.088 0.000 2.507 91 G HA2 0.409 4.370 3.960 0.000 0.000 0.271 91 G HA3 0.409 4.370 3.960 0.000 0.000 0.271 91 G C -0.038 174.852 174.900 -0.016 0.000 1.189 91 G CA 0.364 45.470 45.100 0.010 0.000 0.859 91 G HN 0.269 nan 8.290 nan 0.000 0.542 92 S N 0.059 115.665 115.700 -0.157 0.000 2.545 92 S HA 0.500 4.970 4.470 0.000 0.000 0.275 92 S C -0.426 173.926 174.600 -0.414 0.000 1.299 92 S CA -0.496 57.621 58.200 -0.139 0.000 1.048 92 S CB 0.200 63.344 63.200 -0.093 0.000 0.938 92 S HN 0.615 nan 8.310 nan 0.000 0.496 93 H N 0.920 119.997 119.070 0.012 0.000 2.894 93 H HA 0.554 5.110 4.556 0.000 0.000 0.368 93 H C -0.633 174.699 175.328 0.007 0.000 1.181 93 H CA -0.575 55.452 56.048 -0.035 0.000 1.146 93 H CB 2.033 31.815 29.762 0.034 0.000 1.839 93 H HN 0.513 nan 8.280 nan 0.000 0.557 94 T N 1.589 116.179 114.554 0.060 0.000 2.848 94 T HA 0.482 4.832 4.350 0.000 0.000 0.285 94 T C -0.786 173.994 174.700 0.133 0.000 0.995 94 T CA -0.687 61.457 62.100 0.073 0.000 0.970 94 T CB 1.205 70.071 68.868 -0.004 0.000 0.976 94 T HN 0.195 nan 8.240 nan 0.000 0.441 95 V N 3.447 123.454 119.914 0.156 0.000 2.581 95 V HA 0.551 4.672 4.120 0.000 0.000 0.303 95 V C -0.426 175.678 176.094 0.017 0.000 1.041 95 V CA -0.769 61.552 62.300 0.035 0.000 0.907 95 V CB 1.940 33.700 31.823 -0.105 0.000 0.994 95 V HN 0.828 nan 8.190 nan 0.000 0.442 96 Q N 3.025 122.771 119.800 -0.091 0.000 2.347 96 Q HA 0.637 4.978 4.340 0.000 0.000 0.271 96 Q C -0.932 175.069 176.000 0.003 0.000 1.064 96 Q CA -0.684 55.152 55.803 0.056 0.000 0.800 96 Q CB 3.247 32.037 28.738 0.086 0.000 1.304 96 Q HN 0.644 nan 8.270 nan 0.000 0.438 97 R N 2.500 123.151 120.500 0.252 0.000 2.686 97 R HA 0.634 4.974 4.340 0.000 0.000 0.283 97 R C -1.635 174.875 176.300 0.350 0.000 0.978 97 R CA -0.590 55.695 56.100 0.309 0.000 0.897 97 R CB 1.715 32.298 30.300 0.472 0.000 1.192 97 R HN 0.600 nan 8.270 nan 0.000 0.457 98 M N 4.891 124.607 119.600 0.194 0.000 2.386 98 M HA 0.359 4.839 4.480 0.000 0.000 0.293 98 M C -2.081 174.288 176.300 0.116 0.000 1.120 98 M CA -0.641 54.653 55.300 -0.010 0.000 0.909 98 M CB 1.943 34.467 32.600 -0.127 0.000 1.661 98 M HN 0.730 nan 8.290 nan 0.000 0.452 99 Y N 1.466 121.847 120.300 0.134 0.000 2.597 99 Y HA 0.932 5.482 4.550 0.000 0.000 0.340 99 Y C -0.535 175.569 175.900 0.340 0.000 1.097 99 Y CA -0.403 57.871 58.100 0.290 0.000 1.037 99 Y CB 1.121 39.848 38.460 0.445 0.000 1.305 99 Y HN 0.961 nan 8.280 nan 0.000 0.463 100 G N -0.580 108.646 108.800 0.711 0.000 2.333 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.288 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.288 100 G C -1.591 173.636 174.900 0.546 0.000 1.286 100 G CA -0.402 45.054 45.100 0.593 0.000 0.865 100 G HN 1.710 nan 8.290 nan 0.000 0.506 101 c N -1.017 117.829 118.600 0.410 0.000 3.090 101 c HA 0.899 5.469 4.570 0.000 0.000 0.305 101 c C -1.422 172.817 174.090 0.249 0.000 1.292 101 c CA -1.190 55.354 56.329 0.359 0.000 1.482 101 c CB 1.690 44.401 42.510 0.334 0.000 1.897 101 c HN 0.744 nan 8.230 nan 0.000 0.469 102 D N 1.149 121.637 120.400 0.148 0.000 2.248 102 D HA 0.658 5.298 4.640 0.000 0.000 0.246 102 D C -0.075 176.207 176.300 -0.030 0.000 1.027 102 D CA -0.082 53.960 54.000 0.070 0.000 0.853 102 D CB 2.113 42.951 40.800 0.064 0.000 1.243 102 D HN 0.926 nan 8.370 nan 0.000 0.462 103 V N -1.309 118.625 119.914 0.033 0.000 2.960 103 V HA 0.964 5.084 4.120 0.000 0.000 0.315 103 V C 0.637 176.781 176.094 0.082 0.000 1.087 103 V CA -0.776 61.559 62.300 0.058 0.000 0.982 103 V CB 1.525 33.417 31.823 0.116 0.000 1.039 103 V HN 0.490 nan 8.190 nan 0.000 0.437 104 G N 1.050 109.911 108.800 0.102 0.000 2.535 104 G HA2 0.382 4.343 3.960 0.000 0.000 0.282 104 G HA3 0.382 4.343 3.960 0.000 0.000 0.282 104 G C 1.059 176.087 174.900 0.214 0.000 1.350 104 G CA 0.107 45.270 45.100 0.104 0.000 1.039 104 G HN 1.556 nan 8.290 nan 0.000 0.509 105 S N -0.606 115.181 115.700 0.145 0.000 2.442 105 S HA -0.151 4.320 4.470 0.000 0.000 0.236 105 S C 1.401 176.082 174.600 0.134 0.000 1.007 105 S CA 1.711 60.010 58.200 0.164 0.000 0.965 105 S CB -0.197 63.038 63.200 0.059 0.000 0.773 105 S HN 0.646 nan 8.310 nan 0.000 0.504 106 D N -1.205 119.259 120.400 0.107 0.000 2.328 106 D HA -0.033 4.607 4.640 0.000 0.000 0.226 106 D C -0.128 176.271 176.300 0.165 0.000 1.066 106 D CA -0.331 53.681 54.000 0.021 0.000 0.861 106 D CB -0.843 39.967 40.800 0.017 0.000 0.912 106 D HN 0.430 nan 8.370 nan 0.000 0.521 107 W N 0.702 122.036 121.300 0.056 0.000 3.834 107 W HA -0.239 4.421 4.660 0.001 0.000 0.320 107 W C -0.188 176.363 176.519 0.055 0.000 1.201 107 W CA -0.581 56.800 57.345 0.059 0.000 0.701 107 W CB -2.612 26.864 29.460 0.026 0.000 2.264 107 W HN 0.109 nan 8.180 nan 0.000 1.413 108 R N 0.101 120.750 120.500 0.248 0.000 2.457 108 R HA 0.436 4.776 4.340 0.000 0.000 0.284 108 R C 0.403 176.819 176.300 0.192 0.000 1.024 108 R CA -1.150 55.066 56.100 0.193 0.000 1.025 108 R CB 0.561 30.947 30.300 0.142 0.000 1.063 108 R HN -0.150 nan 8.270 nan 0.000 0.493 109 F N 2.240 122.225 119.950 0.059 0.000 2.635 109 F HA -0.147 4.380 4.527 0.000 0.000 0.379 109 F C 0.429 176.254 175.800 0.042 0.000 1.094 109 F CA 0.464 58.490 58.000 0.045 0.000 1.300 109 F CB 0.460 39.473 39.000 0.023 0.000 1.035 109 F HN 0.373 nan 8.300 nan 0.000 0.581 110 L N 4.767 125.530 121.223 -0.766 0.000 2.588 110 L HA 0.437 4.778 4.340 0.000 0.000 0.194 110 L C 0.047 176.354 176.870 -0.938 0.000 1.070 110 L CA 0.636 55.128 54.840 -0.580 0.000 0.852 110 L CB -0.155 41.742 42.059 -0.270 0.000 1.199 110 L HN 0.730 nan 8.230 nan 0.000 0.486 111 R N -1.613 118.202 120.500 -1.142 0.000 2.663 111 R HA 0.562 4.902 4.340 0.000 0.000 0.267 111 R C -1.222 174.809 176.300 -0.449 0.000 1.038 111 R CA -0.236 55.407 56.100 -0.761 0.000 0.886 111 R CB 1.461 31.493 30.300 -0.447 0.000 1.249 111 R HN 0.158 nan 8.270 nan 0.000 0.463 112 G N 1.399 110.113 108.800 -0.142 0.000 2.498 112 G HA2 0.675 4.635 3.960 0.000 0.000 0.312 112 G HA3 0.675 4.635 3.960 0.000 0.000 0.312 112 G C -1.882 172.897 174.900 -0.203 0.000 1.230 112 G CA -0.346 44.820 45.100 0.110 0.000 0.968 112 G HN 0.353 nan 8.290 nan 0.000 0.481 113 Y N -1.153 119.306 120.300 0.264 0.000 2.534 113 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 113 Y C -0.456 175.677 175.900 0.389 0.000 1.031 113 Y CA -1.073 57.183 58.100 0.261 0.000 1.022 113 Y CB 2.706 41.290 38.460 0.207 0.000 1.292 113 Y HN 0.796 nan 8.280 nan 0.000 0.459 114 H N 1.085 120.416 119.070 0.436 0.000 3.277 114 H HA 0.498 5.054 4.556 0.000 0.000 0.329 114 H C -1.681 173.943 175.328 0.493 0.000 1.034 114 H CA -0.347 55.987 56.048 0.476 0.000 1.530 114 H CB 0.966 30.956 29.762 0.380 0.000 1.837 114 H HN 0.751 nan 8.280 nan 0.000 0.493 115 Q N 3.510 123.489 119.800 0.299 0.000 2.377 115 Q HA 0.348 4.688 4.340 0.000 0.000 0.271 115 Q C -1.653 174.589 176.000 0.403 0.000 1.077 115 Q CA -1.121 54.917 55.803 0.391 0.000 0.820 115 Q CB 3.236 32.161 28.738 0.310 0.000 1.347 115 Q HN 0.588 nan 8.270 nan 0.000 0.444 116 Y N 0.160 120.662 120.300 0.337 0.000 2.442 116 Y HA 0.707 5.258 4.550 0.000 0.000 0.344 116 Y C -1.511 174.586 175.900 0.328 0.000 0.976 116 Y CA -0.639 57.659 58.100 0.331 0.000 1.040 116 Y CB 1.741 40.456 38.460 0.426 0.000 1.228 116 Y HN 0.725 nan 8.280 nan 0.000 0.451 117 A N 4.379 127.293 122.820 0.156 0.000 2.401 117 A HA 0.658 4.979 4.320 0.000 0.000 0.310 117 A C -2.551 175.128 177.584 0.159 0.000 1.075 117 A CA -0.576 51.595 52.037 0.223 0.000 0.746 117 A CB 1.139 20.228 19.000 0.148 0.000 1.277 117 A HN 0.666 nan 8.150 nan 0.000 0.425 118 Y N 1.232 121.585 120.300 0.088 0.000 2.350 118 Y HA 0.423 4.973 4.550 0.000 0.000 0.338 118 Y C -0.240 175.659 175.900 -0.002 0.000 0.961 118 Y CA -1.049 57.050 58.100 -0.001 0.000 1.100 118 Y CB 1.163 39.604 38.460 -0.032 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.527 124.673 120.400 -0.423 0.000 2.701 119 D HA -0.189 4.451 4.640 0.000 0.000 0.235 119 D C 1.171 177.381 176.300 -0.149 0.000 1.155 119 D CA 1.948 55.737 54.000 -0.352 0.000 0.649 119 D CB -1.117 39.375 40.800 -0.514 0.000 1.050 119 D HN 1.249 nan 8.370 nan 0.000 0.425 120 G N -0.788 107.977 108.800 -0.059 0.000 2.159 120 G HA2 -0.355 3.606 3.960 0.000 0.000 0.256 120 G HA3 -0.355 3.606 3.960 0.000 0.000 0.256 120 G C 0.259 175.173 174.900 0.024 0.000 0.977 120 G CA 0.794 45.887 45.100 -0.012 0.000 0.652 120 G HN 0.510 nan 8.290 nan 0.000 0.531 121 K N 0.349 120.780 120.400 0.051 0.000 2.375 121 K HA 0.433 4.753 4.320 0.000 0.000 0.249 121 K C -0.852 175.855 176.600 0.177 0.000 0.942 121 K CA -1.170 55.174 56.287 0.095 0.000 0.806 121 K CB 1.361 33.905 32.500 0.074 0.000 1.227 121 K HN 0.020 nan 8.250 nan 0.000 0.430 122 D N 1.234 121.742 120.400 0.179 0.000 2.506 122 D HA -0.106 4.535 4.640 0.000 0.000 0.234 122 D C 0.035 176.530 176.300 0.324 0.000 1.143 122 D CA 0.784 54.926 54.000 0.237 0.000 0.871 122 D CB 0.413 41.323 40.800 0.183 0.000 1.190 122 D HN 0.494 nan 8.370 nan 0.000 0.459 123 Y N 2.205 122.667 120.300 0.269 0.000 2.740 123 Y HA 0.400 4.950 4.550 0.000 0.000 0.257 123 Y C 0.133 176.145 175.900 0.187 0.000 1.064 123 Y CA 0.068 58.332 58.100 0.273 0.000 1.351 123 Y CB 0.672 39.384 38.460 0.421 0.000 1.439 123 Y HN 0.421 nan 8.280 nan 0.000 0.488 124 I N 0.546 121.266 120.570 0.250 0.000 2.918 124 I HA 0.657 4.827 4.170 0.000 0.000 0.301 124 I C -1.877 174.510 176.117 0.451 0.000 1.312 124 I CA -1.036 60.350 61.300 0.144 0.000 1.007 124 I CB 2.155 40.064 38.000 -0.152 0.000 1.281 124 I HN 0.180 nan 8.210 nan 0.000 0.440 125 A N 5.450 128.583 122.820 0.523 0.000 2.549 125 A HA 0.643 4.964 4.320 0.000 0.000 0.297 125 A C -1.856 176.062 177.584 0.556 0.000 1.061 125 A CA -0.521 51.863 52.037 0.578 0.000 0.690 125 A CB 1.661 20.890 19.000 0.382 0.000 1.287 125 A HN 0.589 nan 8.150 nan 0.000 0.402 126 L N 1.758 123.191 121.223 0.350 0.000 2.410 126 L HA 0.292 4.632 4.340 0.000 0.000 0.273 126 L C 0.585 177.419 176.870 -0.059 0.000 1.144 126 L CA 0.525 55.233 54.840 -0.220 0.000 0.863 126 L CB 0.100 41.986 42.059 -0.288 0.000 1.140 126 L HN 0.710 nan 8.230 nan 0.000 0.463 127 K N 3.284 123.603 120.400 -0.135 0.000 2.149 127 K HA 0.017 4.337 4.320 0.000 0.000 0.245 127 K C 0.899 177.454 176.600 -0.074 0.000 1.024 127 K CA -0.174 56.081 56.287 -0.052 0.000 0.899 127 K CB 0.504 32.975 32.500 -0.049 0.000 1.038 127 K HN 0.668 nan 8.250 nan 0.000 0.496 128 E N 1.187 121.358 120.200 -0.049 0.000 2.160 128 E HA -0.229 4.121 4.350 0.000 0.000 0.195 128 E C 1.050 177.620 176.600 -0.051 0.000 0.991 128 E CA 1.718 58.075 56.400 -0.071 0.000 0.810 128 E CB 0.073 29.738 29.700 -0.059 0.000 0.742 128 E HN 0.577 nan 8.360 nan 0.000 0.466 129 D N 0.123 120.496 120.400 -0.046 0.000 2.378 129 D HA -0.184 4.457 4.640 0.000 0.000 0.222 129 D C 1.051 177.318 176.300 -0.056 0.000 0.980 129 D CA 0.445 54.424 54.000 -0.034 0.000 0.907 129 D CB -0.392 40.390 40.800 -0.030 0.000 0.899 129 D HN 0.361 nan 8.370 nan 0.000 0.527 130 L N -1.730 119.432 121.223 -0.101 0.000 4.040 130 L HA -0.295 4.046 4.340 0.000 0.000 0.410 130 L C 0.841 177.598 176.870 -0.188 0.000 1.187 130 L CA 0.623 55.376 54.840 -0.145 0.000 0.956 130 L CB -1.688 40.332 42.059 -0.064 0.000 2.022 130 L HN 0.205 nan 8.230 nan 0.000 0.897 131 R N -1.117 119.268 120.500 -0.193 0.000 2.521 131 R HA 0.242 4.582 4.340 0.000 0.000 0.289 131 R C 0.505 176.703 176.300 -0.170 0.000 0.936 131 R CA 0.733 56.749 56.100 -0.140 0.000 1.089 131 R CB 1.152 31.415 30.300 -0.061 0.000 1.348 131 R HN 0.466 nan 8.270 nan 0.000 0.536 132 S N -1.202 114.318 115.700 -0.299 0.000 2.656 132 S HA 0.601 5.071 4.470 0.000 0.000 0.273 132 S C -1.656 172.710 174.600 -0.391 0.000 1.168 132 S CA -1.013 57.064 58.200 -0.205 0.000 0.817 132 S CB 1.389 64.570 63.200 -0.032 0.000 1.146 132 S HN 0.191 nan 8.310 nan 0.000 0.475 133 W N 0.053 121.397 121.300 0.073 0.000 2.844 133 W HA 0.623 5.284 4.660 0.000 0.000 0.340 133 W C -0.736 175.809 176.519 0.043 0.000 1.093 133 W CA -0.552 56.840 57.345 0.079 0.000 1.212 133 W CB 2.238 31.747 29.460 0.081 0.000 1.422 133 W HN 0.605 nan 8.180 nan 0.000 0.515 134 T N 2.562 117.305 114.554 0.315 0.000 2.770 134 T HA 0.596 4.946 4.350 0.000 0.000 0.297 134 T C -0.244 174.531 174.700 0.126 0.000 0.997 134 T CA -0.414 61.793 62.100 0.177 0.000 0.949 134 T CB 0.549 69.505 68.868 0.147 0.000 0.941 134 T HN 0.477 nan 8.240 nan 0.000 0.457 135 A N 2.349 125.180 122.820 0.018 0.000 2.260 135 A HA 0.714 5.035 4.320 0.000 0.000 0.308 135 A C 1.327 178.859 177.584 -0.086 0.000 1.254 135 A CA -0.638 51.322 52.037 -0.128 0.000 0.874 135 A CB 0.396 19.258 19.000 -0.230 0.000 1.153 135 A HN 0.939 nan 8.150 nan 0.000 0.527 136 A N 2.345 125.112 122.820 -0.088 0.000 2.067 136 A HA 0.321 4.642 4.320 0.000 0.000 0.217 136 A C 0.661 178.243 177.584 -0.004 0.000 1.156 136 A CA 1.523 53.558 52.037 -0.004 0.000 0.683 136 A CB -0.289 18.748 19.000 0.061 0.000 0.808 136 A HN 0.919 nan 8.150 nan 0.000 0.455 137 D N -4.666 115.700 120.400 -0.057 0.000 2.759 137 D HA 0.282 4.922 4.640 0.000 0.000 0.321 137 D C 0.395 176.639 176.300 -0.095 0.000 1.267 137 D CA -0.560 53.429 54.000 -0.018 0.000 0.933 137 D CB -0.094 40.763 40.800 0.094 0.000 1.431 137 D HN -0.164 nan 8.370 nan 0.000 0.504 138 M N 0.797 120.356 119.600 -0.068 0.000 2.086 138 M HA 0.094 4.575 4.480 0.000 0.000 0.261 138 M C 1.891 178.052 176.300 -0.232 0.000 1.067 138 M CA 2.619 57.843 55.300 -0.128 0.000 1.116 138 M CB -1.047 31.501 32.600 -0.088 0.000 1.348 138 M HN 0.612 nan 8.290 nan 0.000 0.407 139 A N -0.250 122.426 122.820 -0.240 0.000 1.892 139 A HA -0.117 4.203 4.320 0.000 0.000 0.218 139 A C 2.344 179.659 177.584 -0.447 0.000 1.188 139 A CA 2.495 54.290 52.037 -0.403 0.000 0.631 139 A CB -1.575 17.147 19.000 -0.464 0.000 0.822 139 A HN 0.661 nan 8.150 nan 0.000 0.447 140 A N -1.106 121.422 122.820 -0.487 0.000 2.121 140 A HA -0.134 4.186 4.320 0.000 0.000 0.218 140 A C 1.994 179.197 177.584 -0.634 0.000 1.154 140 A CA 1.400 52.929 52.037 -0.845 0.000 0.679 140 A CB -0.492 17.820 19.000 -1.146 0.000 0.795 140 A HN 0.700 nan 8.150 nan 0.000 0.458 141 Q N -1.029 118.471 119.800 -0.501 0.000 2.226 141 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 141 Q C 1.871 177.349 176.000 -0.870 0.000 0.975 141 Q CA 1.683 57.140 55.803 -0.576 0.000 0.866 141 Q CB -0.275 28.235 28.738 -0.381 0.000 0.915 141 Q HN 0.633 nan 8.270 nan 0.000 0.440 142 T N 0.014 114.187 114.554 -0.635 0.000 2.857 142 T HA -0.087 4.264 4.350 0.000 0.000 0.266 142 T C 1.875 176.269 174.700 -0.510 0.000 1.048 142 T CA 1.502 63.289 62.100 -0.521 0.000 1.139 142 T CB -0.157 68.412 68.868 -0.498 0.000 0.874 142 T HN 0.311 nan 8.240 nan 0.000 0.455 143 T N 1.749 115.939 114.554 -0.608 0.000 2.777 143 T HA -0.069 4.281 4.350 0.000 0.000 0.266 143 T C 1.940 176.113 174.700 -0.878 0.000 1.040 143 T CA 1.200 62.812 62.100 -0.813 0.000 1.141 143 T CB -0.150 68.153 68.868 -0.943 0.000 0.868 143 T HN 0.395 nan 8.240 nan 0.000 0.444 144 K N 0.315 120.270 120.400 -0.741 0.000 2.020 144 K HA -0.242 4.078 4.320 0.000 0.000 0.212 144 K C 2.239 178.665 176.600 -0.291 0.000 1.050 144 K CA 1.713 57.673 56.287 -0.546 0.000 0.929 144 K CB -0.178 32.093 32.500 -0.383 0.000 0.714 144 K HN 0.400 nan 8.250 nan 0.000 0.443 145 H N 0.349 119.290 119.070 -0.214 0.000 2.353 145 H HA -0.103 4.453 4.556 0.000 0.000 0.300 145 H C 2.082 177.341 175.328 -0.115 0.000 1.090 145 H CA 1.630 57.599 56.048 -0.132 0.000 1.327 145 H CB -0.265 29.421 29.762 -0.128 0.000 1.383 145 H HN 0.256 nan 8.280 nan 0.000 0.508 146 K N -0.038 120.333 120.400 -0.048 0.000 2.026 146 K HA -0.146 4.174 4.320 0.000 0.000 0.208 146 K C 1.978 178.639 176.600 0.102 0.000 1.048 146 K CA 1.312 57.587 56.287 -0.019 0.000 0.929 146 K CB -0.059 32.378 32.500 -0.104 0.000 0.713 146 K HN 0.138 nan 8.250 nan 0.000 0.439 147 W N 1.730 122.882 121.300 -0.246 0.000 2.402 147 W HA -0.035 4.625 4.660 0.000 0.000 0.286 147 W C 1.725 178.183 176.519 -0.101 0.000 1.221 147 W CA 0.649 57.834 57.345 -0.267 0.000 1.257 147 W CB -0.617 28.463 29.460 -0.634 0.000 1.120 147 W HN 0.276 nan 8.180 nan 0.000 0.551 148 E N 0.060 120.348 120.200 0.146 0.000 2.051 148 E HA -0.162 4.188 4.350 0.000 0.000 0.192 148 E C 2.323 178.852 176.600 -0.118 0.000 0.991 148 E CA 1.662 58.132 56.400 0.118 0.000 0.799 148 E CB -0.497 29.289 29.700 0.142 0.000 0.748 148 E HN 0.114 nan 8.360 nan 0.000 0.449 149 A N 0.928 123.688 122.820 -0.100 0.000 2.067 149 A HA 0.038 4.358 4.320 0.000 0.000 0.219 149 A C 2.136 179.563 177.584 -0.262 0.000 1.158 149 A CA 1.357 53.282 52.037 -0.187 0.000 0.661 149 A CB -0.177 18.784 19.000 -0.066 0.000 0.801 149 A HN 0.252 nan 8.150 nan 0.000 0.452 150 A N -1.813 120.923 122.820 -0.140 0.000 2.345 150 A HA 0.292 4.612 4.320 0.000 0.000 0.225 150 A C 0.529 178.120 177.584 0.013 0.000 1.243 150 A CA 0.177 52.189 52.037 -0.042 0.000 0.875 150 A CB -0.508 18.501 19.000 0.015 0.000 0.929 150 A HN 0.576 nan 8.150 nan 0.000 0.502 151 H N -1.343 117.771 119.070 0.072 0.000 2.713 151 H HA -0.143 4.413 4.556 0.000 0.000 0.311 151 H C 1.206 176.559 175.328 0.041 0.000 1.175 151 H CA 0.633 56.722 56.048 0.068 0.000 1.143 151 H CB -2.050 27.731 29.762 0.032 0.000 1.434 151 H HN 0.299 nan 8.280 nan 0.000 0.418 152 V N 0.030 120.005 119.914 0.102 0.000 2.358 152 V HA -0.264 3.856 4.120 0.000 0.000 0.246 152 V C 2.681 178.823 176.094 0.080 0.000 1.047 152 V CA 2.029 64.314 62.300 -0.025 0.000 1.035 152 V CB -0.623 30.995 31.823 -0.342 0.000 0.658 152 V HN 0.719 nan 8.190 nan 0.000 0.452 153 A N -0.034 122.936 122.820 0.250 0.000 1.948 153 A HA -0.275 4.045 4.320 0.000 0.000 0.220 153 A C 2.104 179.674 177.584 -0.023 0.000 1.177 153 A CA 2.159 54.212 52.037 0.027 0.000 0.636 153 A CB -0.480 18.463 19.000 -0.094 0.000 0.815 153 A HN 0.558 nan 8.150 nan 0.000 0.449 154 E N -0.244 119.977 120.200 0.034 0.000 2.072 154 E HA -0.166 4.184 4.350 0.000 0.000 0.191 154 E C 2.191 178.781 176.600 -0.016 0.000 0.985 154 E CA 1.442 57.846 56.400 0.007 0.000 0.801 154 E CB -0.317 29.401 29.700 0.030 0.000 0.750 154 E HN 0.761 nan 8.360 nan 0.000 0.452 155 Q N -0.015 119.770 119.800 -0.024 0.000 2.030 155 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 155 Q C 2.204 178.176 176.000 -0.046 0.000 0.986 155 Q CA 1.377 57.150 55.803 -0.050 0.000 0.843 155 Q CB -0.195 28.482 28.738 -0.101 0.000 0.904 155 Q HN 0.282 nan 8.270 nan 0.000 0.420 156 L N -0.121 121.055 121.223 -0.079 0.000 2.056 156 L HA -0.181 4.159 4.340 0.000 0.000 0.207 156 L C 2.645 179.533 176.870 0.031 0.000 1.078 156 L CA 1.129 55.934 54.840 -0.058 0.000 0.749 156 L CB -0.460 41.513 42.059 -0.144 0.000 0.901 156 L HN 0.223 nan 8.230 nan 0.000 0.433 157 R N 0.452 120.937 120.500 -0.025 0.000 2.094 157 R HA -0.227 4.113 4.340 0.000 0.000 0.239 157 R C 2.366 178.639 176.300 -0.045 0.000 1.137 157 R CA 1.742 57.816 56.100 -0.044 0.000 0.943 157 R CB -0.321 29.936 30.300 -0.072 0.000 0.850 157 R HN 0.345 nan 8.270 nan 0.000 0.433 158 A N 0.104 122.912 122.820 -0.020 0.000 1.892 158 A HA -0.263 4.058 4.320 0.000 0.000 0.218 158 A C 2.064 179.670 177.584 0.038 0.000 1.188 158 A CA 1.704 53.735 52.037 -0.011 0.000 0.631 158 A CB -1.003 18.002 19.000 0.008 0.000 0.822 158 A HN 0.679 nan 8.150 nan 0.000 0.447 159 Y N 0.272 120.558 120.300 -0.024 0.000 2.133 159 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 159 Y C 1.977 177.921 175.900 0.074 0.000 1.134 159 Y CA 1.862 59.982 58.100 0.033 0.000 1.133 159 Y CB -0.368 38.099 38.460 0.012 0.000 0.987 159 Y HN 0.197 nan 8.280 nan 0.000 0.502 160 L N 0.162 121.426 121.223 0.068 0.000 2.046 160 L HA -0.200 4.140 4.340 0.000 0.000 0.208 160 L C 2.179 179.016 176.870 -0.054 0.000 1.077 160 L CA 1.866 56.740 54.840 0.058 0.000 0.747 160 L CB -0.469 41.730 42.059 0.233 0.000 0.896 160 L HN 0.309 nan 8.230 nan 0.000 0.432 161 E N -0.793 119.230 120.200 -0.294 0.000 2.371 161 E HA -0.006 4.344 4.350 0.000 0.000 0.194 161 E C 1.629 178.050 176.600 -0.299 0.000 1.012 161 E CA 0.570 56.586 56.400 -0.639 0.000 0.860 161 E CB 0.219 29.475 29.700 -0.739 0.000 0.811 161 E HN 0.552 nan 8.360 nan 0.000 0.502 162 G N 0.585 109.282 108.800 -0.172 0.000 2.487 162 G HA2 -0.073 3.887 3.960 0.000 0.000 0.212 162 G HA3 -0.073 3.887 3.960 0.000 0.000 0.212 162 G C 1.348 176.205 174.900 -0.071 0.000 1.988 162 G CA 0.380 45.420 45.100 -0.098 0.000 0.724 162 G HN 0.019 nan 8.290 nan 0.000 0.755 163 T N 0.773 115.303 114.554 -0.040 0.000 2.620 163 T HA -0.314 4.036 4.350 0.000 0.000 0.267 163 T C 2.292 177.009 174.700 0.028 0.000 1.044 163 T CA 1.841 63.979 62.100 0.062 0.000 1.161 163 T CB -0.868 68.117 68.868 0.194 0.000 0.862 163 T HN 0.391 nan 8.240 nan 0.000 0.438 164 c N 1.916 120.306 118.600 -0.350 0.000 2.413 164 c HA -0.086 4.484 4.570 0.000 0.000 0.276 164 c C 2.918 177.032 174.090 0.040 0.000 1.236 164 c CA 1.227 57.422 56.329 -0.222 0.000 1.735 164 c CB -1.382 40.902 42.510 -0.377 0.000 2.031 164 c HN 0.564 nan 8.230 nan 0.000 0.474 165 V N -0.701 119.229 119.914 0.026 0.000 2.548 165 V HA -0.093 4.027 4.120 0.000 0.000 0.249 165 V C 2.190 178.271 176.094 -0.022 0.000 1.055 165 V CA 2.175 64.509 62.300 0.056 0.000 1.065 165 V CB -1.156 30.742 31.823 0.125 0.000 0.681 165 V HN 0.583 nan 8.190 nan 0.000 0.462 166 E N -0.075 120.087 120.200 -0.063 0.000 2.047 166 E HA -0.174 4.176 4.350 0.000 0.000 0.191 166 E C 1.900 178.302 176.600 -0.330 0.000 0.987 166 E CA 1.879 58.164 56.400 -0.192 0.000 0.799 166 E CB -0.291 29.263 29.700 -0.244 0.000 0.752 166 E HN 0.753 nan 8.360 nan 0.000 0.449 167 W N 0.810 121.983 121.300 -0.211 0.000 2.358 167 W HA -0.144 4.516 4.660 0.001 0.000 0.303 167 W C 2.227 178.345 176.519 -0.668 0.000 1.208 167 W CA 0.206 57.280 57.345 -0.451 0.000 1.274 167 W CB -0.467 28.837 29.460 -0.260 0.000 1.138 167 W HN 0.128 nan 8.180 nan 0.000 0.515 168 L N 1.202 122.358 121.223 -0.112 0.000 2.012 168 L HA -0.190 4.150 4.340 0.000 0.000 0.210 168 L C 2.314 178.966 176.870 -0.363 0.000 1.073 168 L CA 1.916 56.667 54.840 -0.147 0.000 0.748 168 L CB -0.921 41.102 42.059 -0.060 0.000 0.891 168 L HN -0.048 nan 8.230 nan 0.000 0.431 169 R N -0.821 119.470 120.500 -0.348 0.000 2.083 169 R HA -0.200 4.141 4.340 0.000 0.000 0.237 169 R C 2.489 178.583 176.300 -0.343 0.000 1.137 169 R CA 1.790 57.651 56.100 -0.397 0.000 0.951 169 R CB -0.470 29.770 30.300 -0.099 0.000 0.851 169 R HN 0.408 nan 8.270 nan 0.000 0.434 170 R N -0.003 120.291 120.500 -0.343 0.000 2.081 170 R HA -0.183 4.158 4.340 0.000 0.000 0.235 170 R C 1.813 178.008 176.300 -0.174 0.000 1.131 170 R CA 1.599 57.528 56.100 -0.285 0.000 0.960 170 R CB -0.187 29.867 30.300 -0.411 0.000 0.856 170 R HN 0.212 nan 8.270 nan 0.000 0.436 171 Y N 0.737 120.921 120.300 -0.193 0.000 2.242 171 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 171 Y C 2.132 177.650 175.900 -0.637 0.000 1.137 171 Y CA 0.742 58.627 58.100 -0.358 0.000 1.181 171 Y CB -0.598 37.630 38.460 -0.386 0.000 0.989 171 Y HN 0.046 nan 8.280 nan 0.000 0.527 172 L N 0.163 121.095 121.223 -0.485 0.000 2.093 172 L HA -0.200 4.141 4.340 0.000 0.000 0.208 172 L C 2.463 179.133 176.870 -0.334 0.000 1.085 172 L CA 1.862 56.326 54.840 -0.627 0.000 0.755 172 L CB -0.580 40.777 42.059 -1.171 0.000 0.904 172 L HN 0.338 nan 8.230 nan 0.000 0.435 173 E N 0.169 120.262 120.200 -0.177 0.000 2.046 173 E HA -0.217 4.133 4.350 0.000 0.000 0.190 173 E C 1.580 178.150 176.600 -0.050 0.000 0.982 173 E CA 1.640 58.044 56.400 0.008 0.000 0.800 173 E CB -0.434 29.305 29.700 0.066 0.000 0.756 173 E HN 0.586 nan 8.360 nan 0.000 0.449 174 N N 0.588 119.240 118.700 -0.080 0.000 2.250 174 N HA -0.022 4.718 4.740 0.000 0.000 0.181 174 N C 1.590 177.053 175.510 -0.079 0.000 1.017 174 N CA 0.717 53.758 53.050 -0.015 0.000 0.866 174 N CB 0.016 38.561 38.487 0.097 0.000 0.985 174 N HN 0.269 nan 8.380 nan 0.000 0.429 175 G N 1.010 109.559 108.800 -0.418 0.000 3.383 175 G HA2 -0.033 3.927 3.960 0.000 0.000 0.251 175 G HA3 -0.033 3.927 3.960 0.000 0.000 0.251 175 G C 1.002 175.635 174.900 -0.445 0.000 1.203 175 G CA -0.315 44.331 45.100 -0.755 0.000 0.852 175 G HN 0.152 nan 8.290 nan 0.000 0.531 176 K N 0.791 121.060 120.400 -0.220 0.000 2.052 176 K HA -0.260 4.061 4.320 0.000 0.000 0.215 176 K C 2.077 178.641 176.600 -0.059 0.000 1.053 176 K CA 2.023 58.252 56.287 -0.097 0.000 0.934 176 K CB -0.132 32.359 32.500 -0.016 0.000 0.717 176 K HN 0.427 nan 8.250 nan 0.000 0.450 177 E N -0.828 119.349 120.200 -0.038 0.000 2.118 177 E HA -0.167 4.183 4.350 0.000 0.000 0.195 177 E C 1.381 177.972 176.600 -0.015 0.000 0.992 177 E CA 1.955 58.353 56.400 -0.004 0.000 0.804 177 E CB 0.092 29.803 29.700 0.020 0.000 0.741 177 E HN 0.419 nan 8.360 nan 0.000 0.458 178 T N 0.301 114.823 114.554 -0.053 0.000 2.866 178 T HA 0.060 4.410 4.350 0.000 0.000 0.250 178 T C 1.855 176.483 174.700 -0.120 0.000 1.033 178 T CA 0.674 62.734 62.100 -0.067 0.000 1.145 178 T CB -0.074 68.817 68.868 0.040 0.000 0.866 178 T HN 0.094 nan 8.240 nan 0.000 0.434 179 L N 0.683 121.808 121.223 -0.163 0.000 2.179 179 L HA 0.099 4.439 4.340 0.000 0.000 0.208 179 L C 2.283 179.213 176.870 0.100 0.000 1.096 179 L CA 1.031 55.823 54.840 -0.080 0.000 0.779 179 L CB -0.378 41.492 42.059 -0.316 0.000 0.922 179 L HN 0.219 nan 8.230 nan 0.000 0.443 180 Q N 0.600 120.438 119.800 0.063 0.000 2.280 180 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 180 Q C 0.208 176.325 176.000 0.194 0.000 0.903 180 Q CA -0.185 55.725 55.803 0.178 0.000 0.948 180 Q CB 0.255 29.086 28.738 0.155 0.000 1.058 180 Q HN 0.446 nan 8.270 nan 0.000 0.493 181 R N 0.359 120.971 120.500 0.187 0.000 2.500 181 R HA 0.412 4.752 4.340 0.000 0.000 0.277 181 R C -0.506 175.978 176.300 0.306 0.000 1.026 181 R CA -0.298 55.916 56.100 0.189 0.000 1.058 181 R CB 0.812 31.183 30.300 0.118 0.000 1.078 181 R HN -0.184 nan 8.270 nan 0.000 0.509 182 T N -0.600 114.114 114.554 0.267 0.000 2.841 182 T HA 0.323 4.673 4.350 0.000 0.000 0.283 182 T C -1.039 173.841 174.700 0.300 0.000 1.000 182 T CA -1.085 61.217 62.100 0.336 0.000 0.977 182 T CB 1.632 70.656 68.868 0.261 0.000 0.979 182 T HN 0.531 nan 8.240 nan 0.000 0.446 183 D N 2.290 122.913 120.400 0.371 0.000 2.427 183 D HA 0.539 5.179 4.640 0.000 0.000 0.226 183 D C 0.259 176.705 176.300 0.244 0.000 1.076 183 D CA -0.258 53.904 54.000 0.270 0.000 0.849 183 D CB 1.307 42.263 40.800 0.261 0.000 1.052 183 D HN 0.906 nan 8.370 nan 0.000 0.515 184 A N 3.986 126.909 122.820 0.172 0.000 2.483 184 A HA 0.393 4.713 4.320 0.000 0.000 0.238 184 A C -2.023 175.571 177.584 0.017 0.000 1.070 184 A CA -0.879 51.202 52.037 0.073 0.000 0.770 184 A CB -0.189 18.870 19.000 0.099 0.000 1.008 184 A HN 0.330 nan 8.150 nan 0.000 0.497 185 P HA 0.123 nan 4.420 nan 0.000 0.268 185 P C -0.848 176.503 177.300 0.086 0.000 1.204 185 P CA 0.151 63.269 63.100 0.030 0.000 0.768 185 P CB 0.442 32.024 31.700 -0.197 0.000 0.842 186 K N 1.801 122.295 120.400 0.158 0.000 2.258 186 K HA 0.371 4.691 4.320 0.000 0.000 0.284 186 K C 0.620 177.339 176.600 0.198 0.000 1.051 186 K CA -0.293 56.081 56.287 0.144 0.000 0.923 186 K CB 0.650 33.229 32.500 0.131 0.000 1.046 186 K HN 0.504 nan 8.250 nan 0.000 0.474 187 T N 0.133 114.791 114.554 0.174 0.000 2.912 187 T HA 0.491 4.841 4.350 0.000 0.000 0.288 187 T C -0.536 174.334 174.700 0.283 0.000 1.030 187 T CA -0.891 61.330 62.100 0.203 0.000 1.020 187 T CB 1.493 70.417 68.868 0.094 0.000 1.056 187 T HN 0.815 nan 8.240 nan 0.000 0.480 188 H N 0.959 120.155 119.070 0.209 0.000 2.981 188 H HA 0.567 5.123 4.556 0.000 0.000 0.327 188 H C -2.012 173.524 175.328 0.346 0.000 1.342 188 H CA -1.249 54.923 56.048 0.207 0.000 1.123 188 H CB 1.572 31.413 29.762 0.132 0.000 1.851 188 H HN 0.728 nan 8.280 nan 0.000 0.531 189 M N 1.939 121.750 119.600 0.351 0.000 2.528 189 M HA 0.362 4.842 4.480 0.000 0.000 0.321 189 M C -0.593 176.061 176.300 0.590 0.000 1.153 189 M CA -0.635 54.931 55.300 0.444 0.000 0.951 189 M CB 2.237 35.202 32.600 0.608 0.000 1.705 189 M HN 0.875 nan 8.290 nan 0.000 0.451 190 T N -0.915 113.911 114.554 0.453 0.000 2.918 190 T HA 0.479 4.829 4.350 0.000 0.000 0.286 190 T C -0.985 173.775 174.700 0.100 0.000 1.026 190 T CA -0.661 61.661 62.100 0.370 0.000 1.031 190 T CB 1.506 70.564 68.868 0.316 0.000 1.046 190 T HN 0.718 nan 8.240 nan 0.000 0.479 191 H N 1.611 120.584 119.070 -0.162 0.000 2.658 191 H HA 0.335 4.891 4.556 0.000 0.000 0.337 191 H C -1.594 173.616 175.328 -0.196 0.000 1.009 191 H CA -0.418 55.342 56.048 -0.481 0.000 1.231 191 H CB 1.150 30.209 29.762 -1.171 0.000 1.508 191 H HN 0.833 nan 8.280 nan 0.000 0.517 192 H N 3.708 122.561 119.070 -0.362 0.000 2.744 192 H HA 0.377 4.934 4.556 0.000 0.000 0.339 192 H C -1.110 174.059 175.328 -0.265 0.000 1.004 192 H CA -0.371 55.563 56.048 -0.190 0.000 1.257 192 H CB 1.374 31.049 29.762 -0.146 0.000 1.552 192 H HN 0.772 nan 8.280 nan 0.000 0.522 193 A N 5.724 128.295 122.820 -0.414 0.000 2.541 193 A HA 0.159 4.479 4.320 0.000 0.000 0.293 193 A C 1.325 178.829 177.584 -0.132 0.000 1.307 193 A CA -0.151 51.728 52.037 -0.264 0.000 0.978 193 A CB -0.523 18.357 19.000 -0.200 0.000 1.111 193 A HN 0.606 nan 8.150 nan 0.000 0.535 194 V N 2.609 122.490 119.914 -0.055 0.000 2.324 194 V HA -0.170 3.950 4.120 0.000 0.000 0.250 194 V C 1.535 177.586 176.094 -0.071 0.000 1.060 194 V CA 2.248 64.532 62.300 -0.026 0.000 1.042 194 V CB -1.293 30.454 31.823 -0.128 0.000 0.650 194 V HN 1.101 nan 8.190 nan 0.000 0.450 195 S N -0.987 114.624 115.700 -0.150 0.000 2.843 195 S HA 0.226 4.696 4.470 0.000 0.000 0.301 195 S C 0.488 175.027 174.600 -0.103 0.000 1.206 195 S CA 0.039 58.166 58.200 -0.122 0.000 0.875 195 S CB 1.211 64.311 63.200 -0.167 0.000 1.248 195 S HN 0.328 nan 8.310 nan 0.000 0.555 196 D N 0.386 120.789 120.400 0.004 0.000 2.348 196 D HA -0.142 4.498 4.640 0.000 0.000 0.216 196 D C 1.029 177.380 176.300 0.086 0.000 0.970 196 D CA 1.526 55.557 54.000 0.052 0.000 0.889 196 D CB -0.564 40.290 40.800 0.089 0.000 0.912 196 D HN 0.849 nan 8.370 nan 0.000 0.524 197 H N -1.931 117.119 119.070 -0.032 0.000 3.230 197 H HA 0.491 5.047 4.556 0.000 0.000 0.259 197 H C -0.475 174.822 175.328 -0.052 0.000 1.195 197 H CA -0.485 55.544 56.048 -0.032 0.000 1.112 197 H CB 0.271 30.020 29.762 -0.023 0.000 1.638 197 H HN 0.043 nan 8.280 nan 0.000 0.624 198 E N 0.703 120.655 120.200 -0.413 0.000 2.383 198 E HA 0.746 5.096 4.350 0.000 0.000 0.275 198 E C -1.411 175.008 176.600 -0.302 0.000 0.918 198 E CA -1.046 55.150 56.400 -0.339 0.000 0.764 198 E CB 2.925 32.390 29.700 -0.391 0.000 1.252 198 E HN 0.393 nan 8.360 nan 0.000 0.449 199 A N 1.276 123.880 122.820 -0.361 0.000 2.449 199 A HA 0.608 4.928 4.320 0.000 0.000 0.302 199 A C -0.739 176.522 177.584 -0.539 0.000 1.048 199 A CA -0.681 51.050 52.037 -0.509 0.000 0.708 199 A CB 1.685 20.182 19.000 -0.838 0.000 1.274 199 A HN 0.444 nan 8.150 nan 0.000 0.410 200 T N 2.630 116.905 114.554 -0.466 0.000 2.832 200 T HA 0.473 4.823 4.350 0.000 0.000 0.296 200 T C -0.160 174.222 174.700 -0.530 0.000 0.968 200 T CA 0.248 62.089 62.100 -0.433 0.000 1.107 200 T CB -0.012 68.680 68.868 -0.293 0.000 0.916 200 T HN 0.409 nan 8.240 nan 0.000 0.517 201 L N 3.848 124.741 121.223 -0.551 0.000 2.296 201 L HA 0.565 4.905 4.340 0.000 0.000 0.286 201 L C 0.399 177.162 176.870 -0.178 0.000 1.023 201 L CA -0.714 53.879 54.840 -0.412 0.000 0.812 201 L CB 1.386 43.131 42.059 -0.522 0.000 1.223 201 L HN 0.449 nan 8.230 nan 0.000 0.421 202 R N 2.865 123.380 120.500 0.024 0.000 2.437 202 R HA 0.429 4.769 4.340 0.000 0.000 0.310 202 R C -1.313 175.104 176.300 0.194 0.000 0.955 202 R CA -0.443 55.681 56.100 0.040 0.000 0.851 202 R CB 1.647 31.777 30.300 -0.282 0.000 1.161 202 R HN 0.682 nan 8.270 nan 0.000 0.446 203 c N 6.443 125.197 118.600 0.257 0.000 2.273 203 c HA 0.533 5.103 4.570 0.000 0.000 0.328 203 c C -0.942 173.111 174.090 -0.062 0.000 1.275 203 c CA -0.597 55.788 56.329 0.092 0.000 1.704 203 c CB -0.558 41.862 42.510 -0.150 0.000 2.326 203 c HN 0.892 nan 8.230 nan 0.000 0.517 204 W N 4.256 125.526 121.300 -0.050 0.000 2.551 204 W HA 0.618 5.279 4.660 0.000 0.000 0.330 204 W C -0.023 176.533 176.519 0.061 0.000 1.063 204 W CA -0.377 56.969 57.345 0.002 0.000 1.222 204 W CB 1.510 30.798 29.460 -0.286 0.000 1.349 204 W HN 0.895 nan 8.180 nan 0.000 0.536 205 A N 4.561 127.638 122.820 0.428 0.000 2.330 205 A HA 0.883 5.204 4.320 0.000 0.000 0.313 205 A C -1.378 176.593 177.584 0.644 0.000 1.124 205 A CA -0.576 51.684 52.037 0.372 0.000 0.774 205 A CB 0.623 19.669 19.000 0.077 0.000 1.198 205 A HN 0.681 nan 8.150 nan 0.000 0.465 206 L N 1.178 122.722 121.223 0.535 0.000 2.333 206 L HA 0.657 4.997 4.340 0.000 0.000 0.263 206 L C 0.973 178.040 176.870 0.328 0.000 1.014 206 L CA -0.793 54.297 54.840 0.416 0.000 0.820 206 L CB 1.979 44.206 42.059 0.280 0.000 1.352 206 L HN 0.913 nan 8.230 nan 0.000 0.421 207 S N 1.069 116.846 115.700 0.128 0.000 3.698 207 S HA -0.206 4.264 4.470 0.000 0.000 0.338 207 S C -0.308 174.386 174.600 0.156 0.000 1.089 207 S CA 0.786 59.030 58.200 0.074 0.000 0.991 207 S CB -1.240 62.008 63.200 0.081 0.000 0.909 207 S HN 0.512 nan 8.310 nan 0.000 0.485 208 F N -0.322 119.703 119.950 0.125 0.000 2.483 208 F HA 0.844 5.372 4.527 0.000 0.000 0.329 208 F C -0.565 175.449 175.800 0.357 0.000 1.064 208 F CA -1.377 56.674 58.000 0.085 0.000 0.986 208 F CB 0.670 39.520 39.000 -0.249 0.000 1.218 208 F HN 0.144 nan 8.300 nan 0.000 0.484 209 Y N 2.665 123.249 120.300 0.473 0.000 2.480 209 Y HA 0.479 5.029 4.550 0.000 0.000 0.329 209 Y C -2.930 173.285 175.900 0.524 0.000 1.127 209 Y CA -2.324 56.069 58.100 0.488 0.000 1.037 209 Y CB 2.309 40.968 38.460 0.331 0.000 1.320 209 Y HN 0.525 nan 8.280 nan 0.000 0.446 210 P HA 0.206 nan 4.420 nan 0.000 0.286 210 P C -0.154 177.086 177.300 -0.099 0.000 1.293 210 P CA 0.453 63.105 63.100 -0.746 0.000 0.770 210 P CB 0.920 32.248 31.700 -0.620 0.000 1.206 211 A N -1.022 121.527 122.820 -0.452 0.000 2.014 211 A HA -0.086 4.234 4.320 0.000 0.000 0.218 211 A C 1.146 178.729 177.584 -0.002 0.000 1.163 211 A CA 0.953 52.679 52.037 -0.519 0.000 0.652 211 A CB -1.075 17.195 19.000 -1.217 0.000 0.808 211 A HN 0.607 nan 8.150 nan 0.000 0.449 212 E N -0.102 120.041 120.200 -0.095 0.000 2.415 212 E HA 0.414 4.765 4.350 0.000 0.000 0.263 212 E C -0.543 176.045 176.600 -0.021 0.000 0.995 212 E CA 0.392 56.745 56.400 -0.078 0.000 0.915 212 E CB 0.095 29.708 29.700 -0.145 0.000 0.951 212 E HN 0.404 nan 8.360 nan 0.000 0.449 213 I N 2.828 123.376 120.570 -0.037 0.000 2.882 213 I HA 0.316 4.486 4.170 0.000 0.000 0.298 213 I C -1.473 174.589 176.117 -0.091 0.000 1.462 213 I CA -0.307 60.941 61.300 -0.088 0.000 1.000 213 I CB 2.228 40.047 38.000 -0.301 0.000 1.340 213 I HN 0.518 nan 8.210 nan 0.000 0.462 214 T N 6.789 121.286 114.554 -0.095 0.000 2.841 214 T HA 0.608 4.958 4.350 0.000 0.000 0.285 214 T C -0.898 173.754 174.700 -0.081 0.000 0.991 214 T CA -0.450 61.605 62.100 -0.074 0.000 0.966 214 T CB 1.336 70.170 68.868 -0.057 0.000 0.962 214 T HN 0.290 nan 8.240 nan 0.000 0.438 215 L N 3.806 124.985 121.223 -0.073 0.000 2.356 215 L HA 0.728 5.068 4.340 0.000 0.000 0.277 215 L C 0.169 177.009 176.870 -0.051 0.000 0.996 215 L CA -0.801 53.987 54.840 -0.087 0.000 0.822 215 L CB 2.008 44.012 42.059 -0.092 0.000 1.256 215 L HN 0.797 nan 8.230 nan 0.000 0.413 216 T N -2.277 112.243 114.554 -0.057 0.000 2.903 216 T HA 0.578 4.928 4.350 0.000 0.000 0.299 216 T C -1.279 173.433 174.700 0.021 0.000 1.093 216 T CA -0.750 61.366 62.100 0.026 0.000 1.002 216 T CB 1.598 70.489 68.868 0.038 0.000 1.127 216 T HN 0.367 nan 8.240 nan 0.000 0.488 217 W N 0.767 122.153 121.300 0.144 0.000 2.570 217 W HA 0.637 5.298 4.660 0.000 0.000 0.337 217 W C 0.159 176.787 176.519 0.181 0.000 1.067 217 W CA -0.539 56.926 57.345 0.201 0.000 1.229 217 W CB 1.893 31.467 29.460 0.190 0.000 1.355 217 W HN 0.677 nan 8.180 nan 0.000 0.555 218 Q N 1.960 122.073 119.800 0.521 0.000 2.413 218 Q HA 0.526 4.866 4.340 0.000 0.000 0.276 218 Q C -0.898 175.203 176.000 0.168 0.000 1.099 218 Q CA -1.344 54.623 55.803 0.273 0.000 0.814 218 Q CB 3.053 31.910 28.738 0.199 0.000 1.379 218 Q HN 0.359 nan 8.270 nan 0.000 0.436 219 R N 1.427 121.893 120.500 -0.057 0.000 2.393 219 R HA 0.166 4.507 4.340 0.000 0.000 0.315 219 R C -1.044 175.162 176.300 -0.158 0.000 0.952 219 R CA -0.197 55.698 56.100 -0.341 0.000 0.842 219 R CB 0.653 30.610 30.300 -0.572 0.000 1.163 219 R HN 0.646 nan 8.270 nan 0.000 0.450 220 D N 3.500 123.832 120.400 -0.112 0.000 2.792 220 D HA -0.200 4.440 4.640 0.000 0.000 0.231 220 D C 0.783 177.079 176.300 -0.006 0.000 1.160 220 D CA 2.003 55.980 54.000 -0.038 0.000 0.697 220 D CB -1.008 39.764 40.800 -0.047 0.000 1.070 220 D HN 1.062 nan 8.370 nan 0.000 0.426 221 G N -0.743 108.071 108.800 0.023 0.000 2.179 221 G HA2 -0.352 3.609 3.960 0.000 0.000 0.260 221 G HA3 -0.352 3.609 3.960 0.000 0.000 0.260 221 G C 0.026 174.920 174.900 -0.010 0.000 0.977 221 G CA 0.459 45.573 45.100 0.023 0.000 0.641 221 G HN 0.504 nan 8.290 nan 0.000 0.533 222 E N 1.062 121.254 120.200 -0.014 0.000 2.197 222 E HA 0.434 4.784 4.350 0.000 0.000 0.281 222 E C -0.683 175.918 176.600 0.002 0.000 0.995 222 E CA -0.657 55.733 56.400 -0.016 0.000 0.808 222 E CB 0.816 30.503 29.700 -0.022 0.000 1.093 222 E HN 0.415 nan 8.360 nan 0.000 0.394 223 D N 2.377 122.778 120.400 0.001 0.000 2.382 223 D HA 0.002 4.642 4.640 0.000 0.000 0.245 223 D C 0.164 176.498 176.300 0.056 0.000 1.120 223 D CA 0.128 54.145 54.000 0.028 0.000 0.890 223 D CB 0.710 41.512 40.800 0.003 0.000 1.201 223 D HN 0.163 nan 8.370 nan 0.000 0.433 224 Q N 1.551 121.418 119.800 0.111 0.000 2.268 224 Q HA 0.080 4.420 4.340 0.000 0.000 0.289 224 Q C 0.834 176.898 176.000 0.107 0.000 0.893 224 Q CA -0.043 55.831 55.803 0.118 0.000 1.057 224 Q CB 0.411 29.262 28.738 0.188 0.000 1.173 224 Q HN 0.506 nan 8.270 nan 0.000 0.449 225 T N 0.769 115.369 114.554 0.076 0.000 2.624 225 T HA -0.234 4.116 4.350 0.000 0.000 0.268 225 T C 1.595 176.323 174.700 0.048 0.000 1.041 225 T CA 1.596 63.732 62.100 0.061 0.000 1.159 225 T CB 0.124 69.012 68.868 0.034 0.000 0.863 225 T HN 0.448 nan 8.240 nan 0.000 0.434 226 Q N 0.375 120.197 119.800 0.036 0.000 2.369 226 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 226 Q C 1.132 177.146 176.000 0.024 0.000 0.963 226 Q CA 0.733 56.550 55.803 0.024 0.000 0.894 226 Q CB 0.174 28.922 28.738 0.017 0.000 0.965 226 Q HN 0.521 nan 8.270 nan 0.000 0.475 227 D N -0.041 120.381 120.400 0.036 0.000 2.395 227 D HA 0.064 4.704 4.640 0.000 0.000 0.213 227 D C -0.313 175.996 176.300 0.014 0.000 1.110 227 D CA 0.271 54.284 54.000 0.022 0.000 0.835 227 D CB 0.836 41.655 40.800 0.031 0.000 0.965 227 D HN 0.009 nan 8.370 nan 0.000 0.505 228 T N 0.970 115.553 114.554 0.049 0.000 2.795 228 T HA 0.180 4.531 4.350 0.000 0.000 0.282 228 T C 0.014 174.750 174.700 0.060 0.000 0.980 228 T CA -0.494 61.655 62.100 0.081 0.000 1.012 228 T CB 2.443 71.422 68.868 0.184 0.000 0.936 228 T HN -0.042 nan 8.240 nan 0.000 0.457 229 E N 3.142 123.387 120.200 0.075 0.000 2.130 229 E HA 0.403 4.753 4.350 0.000 0.000 0.284 229 E C -1.210 175.401 176.600 0.018 0.000 1.018 229 E CA -0.677 55.761 56.400 0.063 0.000 0.817 229 E CB 0.492 30.286 29.700 0.157 0.000 1.078 229 E HN 0.293 nan 8.360 nan 0.000 0.396 230 L N 5.889 127.043 121.223 -0.115 0.000 2.346 230 L HA 0.419 4.759 4.340 0.000 0.000 0.276 230 L C -0.894 175.713 176.870 -0.438 0.000 1.006 230 L CA -0.874 53.823 54.840 -0.237 0.000 0.817 230 L CB 1.790 43.781 42.059 -0.113 0.000 1.272 230 L HN 0.440 nan 8.230 nan 0.000 0.421 231 V N 1.058 120.541 119.914 -0.718 0.000 2.834 231 V HA 0.589 4.709 4.120 0.000 0.000 0.313 231 V C 0.043 175.922 176.094 -0.358 0.000 1.060 231 V CA -0.922 60.997 62.300 -0.635 0.000 0.989 231 V CB 1.484 32.711 31.823 -0.994 0.000 1.041 231 V HN 0.903 nan 8.190 nan 0.000 0.459 232 E N 1.577 121.639 120.200 -0.230 0.000 2.414 232 E HA 0.110 4.460 4.350 0.000 0.000 0.263 232 E C -0.088 176.464 176.600 -0.080 0.000 1.000 232 E CA -0.262 56.062 56.400 -0.127 0.000 0.914 232 E CB 0.571 30.219 29.700 -0.087 0.000 0.948 232 E HN 0.876 nan 8.360 nan 0.000 0.444 233 T N 5.282 119.827 114.554 -0.015 0.000 2.908 233 T HA 0.072 4.422 4.350 0.000 0.000 0.301 233 T C 0.016 174.786 174.700 0.117 0.000 1.019 233 T CA 0.182 62.336 62.100 0.090 0.000 1.152 233 T CB 0.114 69.050 68.868 0.115 0.000 0.966 233 T HN 0.477 nan 8.240 nan 0.000 0.540 234 R N 3.071 123.679 120.500 0.180 0.000 2.744 234 R HA 0.572 4.912 4.340 0.000 0.000 0.279 234 R C -3.278 173.128 176.300 0.178 0.000 0.977 234 R CA -2.486 53.712 56.100 0.163 0.000 0.906 234 R CB 1.480 31.838 30.300 0.098 0.000 1.197 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.087 nan 4.420 nan 0.000 0.276 235 P C 0.003 177.189 177.300 -0.189 0.000 1.230 235 P CA -0.168 62.792 63.100 -0.233 0.000 0.776 235 P CB 1.630 33.236 31.700 -0.158 0.000 0.888 236 A N 3.079 125.725 122.820 -0.289 0.000 2.067 236 A HA 0.266 4.586 4.320 0.000 0.000 0.217 236 A C 1.701 179.205 177.584 -0.134 0.000 1.156 236 A CA 1.422 53.363 52.037 -0.159 0.000 0.683 236 A CB -1.246 17.661 19.000 -0.155 0.000 0.808 236 A HN 0.701 nan 8.150 nan 0.000 0.455 237 G N -0.061 108.633 108.800 -0.176 0.000 2.213 237 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 237 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 237 G C 0.331 175.158 174.900 -0.121 0.000 0.992 237 G CA 0.762 45.786 45.100 -0.126 0.000 0.632 237 G HN 0.849 nan 8.290 nan 0.000 0.511 238 D N -0.142 120.175 120.400 -0.138 0.000 2.462 238 D HA 0.446 5.086 4.640 0.000 0.000 0.221 238 D C 1.599 177.825 176.300 -0.123 0.000 1.173 238 D CA 0.375 54.311 54.000 -0.107 0.000 0.831 238 D CB -0.284 40.467 40.800 -0.083 0.000 1.001 238 D HN 1.580 nan 8.370 nan 0.000 0.499 239 G N 0.177 108.871 108.800 -0.177 0.000 2.176 239 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 239 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 239 G C 0.463 175.249 174.900 -0.190 0.000 0.979 239 G CA 0.523 45.525 45.100 -0.163 0.000 0.641 239 G HN 0.824 nan 8.290 nan 0.000 0.530 240 T N -1.900 112.476 114.554 -0.297 0.000 2.938 240 T HA 0.835 5.185 4.350 0.000 0.000 0.285 240 T C -0.223 174.025 174.700 -0.752 0.000 1.028 240 T CA -0.880 61.060 62.100 -0.268 0.000 1.005 240 T CB 2.290 71.093 68.868 -0.107 0.000 1.157 240 T HN 0.411 nan 8.240 nan 0.000 0.550 241 F N -0.306 119.373 119.950 -0.452 0.000 2.611 241 F HA 0.658 5.185 4.527 0.000 0.000 0.324 241 F C 0.321 175.569 175.800 -0.920 0.000 1.061 241 F CA -0.932 56.657 58.000 -0.686 0.000 0.954 241 F CB 2.408 40.947 39.000 -0.768 0.000 1.301 241 F HN 0.593 nan 8.300 nan 0.000 0.482 242 Q N 0.915 120.590 119.800 -0.208 0.000 2.456 242 Q HA 0.635 4.975 4.340 0.000 0.000 0.284 242 Q C -1.497 174.751 176.000 0.412 0.000 1.061 242 Q CA -1.318 54.608 55.803 0.205 0.000 0.799 242 Q CB 3.886 32.804 28.738 0.300 0.000 1.445 242 Q HN 0.535 nan 8.270 nan 0.000 0.411 243 K N 1.137 121.855 120.400 0.531 0.000 2.597 243 K HA 0.503 4.823 4.320 0.000 0.000 0.282 243 K C -2.006 174.680 176.600 0.144 0.000 0.975 243 K CA -0.614 55.817 56.287 0.240 0.000 0.867 243 K CB 1.953 34.602 32.500 0.249 0.000 1.465 243 K HN 0.755 nan 8.250 nan 0.000 0.417 244 W N 0.689 121.866 121.300 -0.206 0.000 3.083 244 W HA 0.816 5.476 4.660 -0.000 0.000 0.333 244 W C -1.980 174.392 176.519 -0.244 0.000 1.217 244 W CA -1.052 56.022 57.345 -0.453 0.000 1.170 244 W CB 1.339 30.070 29.460 -1.214 0.000 1.437 244 W HN 0.690 nan 8.180 nan 0.000 0.557 245 A N 1.380 124.384 122.820 0.306 0.000 2.422 245 A HA 0.883 5.203 4.320 0.000 0.000 0.302 245 A C -1.423 176.549 177.584 0.646 0.000 1.041 245 A CA -0.486 51.785 52.037 0.390 0.000 0.708 245 A CB 1.377 20.538 19.000 0.268 0.000 1.257 245 A HN 1.338 nan 8.150 nan 0.000 0.414 246 A N 1.007 124.134 122.820 0.512 0.000 2.413 246 A HA 0.878 5.198 4.320 0.000 0.000 0.307 246 A C -0.443 177.035 177.584 -0.177 0.000 1.087 246 A CA -0.169 51.970 52.037 0.170 0.000 0.750 246 A CB 1.497 20.528 19.000 0.052 0.000 1.296 246 A HN 2.234 nan 8.150 nan 0.000 0.423 247 V N -0.808 118.748 119.914 -0.598 0.000 2.876 247 V HA 0.802 4.922 4.120 0.000 0.000 0.312 247 V C -0.665 175.082 176.094 -0.578 0.000 1.085 247 V CA -0.827 61.098 62.300 -0.624 0.000 0.945 247 V CB 1.368 32.637 31.823 -0.923 0.000 1.017 247 V HN 0.675 nan 8.190 nan 0.000 0.428 248 V N 4.575 124.243 119.914 -0.411 0.000 2.364 248 V HA 0.534 4.654 4.120 0.000 0.000 0.272 248 V C 0.239 176.081 176.094 -0.420 0.000 1.036 248 V CA -0.043 62.029 62.300 -0.380 0.000 0.880 248 V CB 1.393 33.070 31.823 -0.242 0.000 0.991 248 V HN 1.061 nan 8.190 nan 0.000 0.460 249 V N 5.161 124.765 119.914 -0.516 0.000 2.513 249 V HA 0.744 4.864 4.120 0.000 0.000 0.299 249 V C -2.475 173.469 176.094 -0.251 0.000 1.035 249 V CA -2.277 59.721 62.300 -0.503 0.000 0.889 249 V CB 1.626 32.964 31.823 -0.809 0.000 0.988 249 V HN 0.633 nan 8.190 nan 0.000 0.440 250 P HA 0.264 nan 4.420 nan 0.000 0.302 250 P C -0.192 177.106 177.300 -0.004 0.000 1.301 250 P CA -0.359 62.727 63.100 -0.023 0.000 0.745 250 P CB 0.248 31.977 31.700 0.048 0.000 1.331 251 S N -0.172 115.553 115.700 0.041 0.000 2.466 251 S HA 0.360 4.830 4.470 0.000 0.000 0.286 251 S C 1.274 175.907 174.600 0.056 0.000 1.221 251 S CA 0.617 58.847 58.200 0.050 0.000 1.091 251 S CB -1.303 61.940 63.200 0.072 0.000 0.956 251 S HN 0.899 nan 8.310 nan 0.000 0.501 252 G N 3.379 112.213 108.800 0.057 0.000 2.168 252 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 252 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 252 G C 0.382 175.342 174.900 0.100 0.000 0.997 252 G CA 0.247 45.392 45.100 0.076 0.000 0.708 252 G HN 0.709 nan 8.290 nan 0.000 0.520 253 Q N -0.881 118.986 119.800 0.112 0.000 2.246 253 Q HA 0.246 4.586 4.340 0.000 0.000 0.202 253 Q C 1.887 178.042 176.000 0.258 0.000 0.883 253 Q CA 0.252 56.160 55.803 0.175 0.000 0.952 253 Q CB 0.184 29.051 28.738 0.216 0.000 1.078 253 Q HN 0.639 nan 8.270 nan 0.000 0.493 254 E N 1.418 121.731 120.200 0.188 0.000 2.130 254 E HA -0.261 4.090 4.350 0.000 0.000 0.196 254 E C 1.970 178.778 176.600 0.346 0.000 0.998 254 E CA 1.461 57.992 56.400 0.218 0.000 0.806 254 E CB 0.039 29.858 29.700 0.199 0.000 0.738 254 E HN 0.352 nan 8.360 nan 0.000 0.459 255 Q N 0.837 120.807 119.800 0.282 0.000 2.364 255 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 255 Q C 1.435 177.566 176.000 0.219 0.000 0.970 255 Q CA 1.154 57.103 55.803 0.243 0.000 0.888 255 Q CB -0.120 28.720 28.738 0.170 0.000 0.951 255 Q HN 0.298 nan 8.270 nan 0.000 0.469 256 R N -0.670 119.965 120.500 0.226 0.000 2.236 256 R HA 0.069 4.409 4.340 0.000 0.000 0.208 256 R C 0.010 176.334 176.300 0.041 0.000 1.036 256 R CA 0.387 56.534 56.100 0.079 0.000 1.001 256 R CB 0.073 30.343 30.300 -0.050 0.000 0.896 256 R HN 0.198 nan 8.270 nan 0.000 0.464 257 Y N 0.497 120.913 120.300 0.194 0.000 2.361 257 Y HA 0.223 4.773 4.550 0.000 0.000 0.332 257 Y C 0.484 176.643 175.900 0.431 0.000 1.101 257 Y CA -0.609 57.675 58.100 0.307 0.000 1.137 257 Y CB 1.861 40.455 38.460 0.223 0.000 1.207 257 Y HN -0.118 nan 8.280 nan 0.000 0.463 258 T N -0.821 114.082 114.554 0.583 0.000 2.886 258 T HA 0.441 4.791 4.350 0.000 0.000 0.292 258 T C -1.082 173.595 174.700 -0.037 0.000 1.012 258 T CA -0.858 61.377 62.100 0.225 0.000 0.982 258 T CB 1.005 69.906 68.868 0.056 0.000 1.018 258 T HN 0.774 nan 8.240 nan 0.000 0.451 259 c N 4.267 122.499 118.600 -0.612 0.000 2.319 259 c HA 0.596 5.166 4.570 0.000 0.000 0.335 259 c C -0.337 173.366 174.090 -0.645 0.000 1.274 259 c CA -0.342 55.404 56.329 -0.971 0.000 1.806 259 c CB -0.790 40.915 42.510 -1.341 0.000 2.329 259 c HN 0.993 nan 8.230 nan 0.000 0.524 260 H N 4.278 123.162 119.070 -0.309 0.000 2.505 260 H HA 0.521 5.077 4.556 0.000 0.000 0.338 260 H C -0.842 174.389 175.328 -0.163 0.000 1.057 260 H CA -0.309 55.638 56.048 -0.168 0.000 1.202 260 H CB 1.872 31.573 29.762 -0.102 0.000 1.466 260 H HN 0.514 nan 8.280 nan 0.000 0.499 261 V N 4.267 124.149 119.914 -0.053 0.000 2.444 261 V HA 0.217 4.337 4.120 0.000 0.000 0.294 261 V C -0.305 175.766 176.094 -0.038 0.000 1.022 261 V CA -0.750 61.504 62.300 -0.077 0.000 0.850 261 V CB 1.823 33.584 31.823 -0.104 0.000 0.992 261 V HN 0.726 nan 8.190 nan 0.000 0.426 262 Q N 3.291 123.065 119.800 -0.043 0.000 2.331 262 Q HA 0.700 5.040 4.340 0.000 0.000 0.267 262 Q C -1.172 174.822 176.000 -0.010 0.000 1.006 262 Q CA -0.628 55.161 55.803 -0.023 0.000 0.818 262 Q CB 2.630 31.348 28.738 -0.033 0.000 1.276 262 Q HN 0.880 nan 8.270 nan 0.000 0.450 263 H N -0.095 118.914 119.070 -0.102 0.000 3.079 263 H HA 0.071 4.627 4.556 0.000 0.000 0.356 263 H C -0.076 175.221 175.328 -0.052 0.000 1.221 263 H CA -0.393 55.589 56.048 -0.111 0.000 1.185 263 H CB 1.669 31.331 29.762 -0.167 0.000 1.882 263 H HN 0.729 nan 8.280 nan 0.000 0.543 264 E N 2.244 122.105 120.200 -0.564 0.000 2.267 264 E HA -0.111 4.239 4.350 0.000 0.000 0.197 264 E C 1.381 177.962 176.600 -0.032 0.000 0.998 264 E CA 1.331 57.570 56.400 -0.268 0.000 0.830 264 E CB -0.205 29.306 29.700 -0.315 0.000 0.751 264 E HN 0.812 nan 8.360 nan 0.000 0.491 265 G N 0.390 109.323 108.800 0.221 0.000 2.623 265 G HA2 0.029 3.990 3.960 0.000 0.000 0.214 265 G HA3 0.029 3.990 3.960 0.000 0.000 0.214 265 G C 0.608 175.622 174.900 0.189 0.000 1.138 265 G CA -0.238 45.046 45.100 0.308 0.000 0.794 265 G HN 0.063 nan 8.290 nan 0.000 0.535 266 L N 1.546 122.864 121.223 0.158 0.000 2.305 266 L HA 0.246 4.586 4.340 0.000 0.000 0.281 266 L C -0.707 176.196 176.870 0.055 0.000 1.085 266 L CA -1.745 53.148 54.840 0.089 0.000 0.813 266 L CB 1.788 43.889 42.059 0.069 0.000 1.157 266 L HN -0.026 nan 8.230 nan 0.000 0.436 267 P HA -0.100 nan 4.420 nan 0.000 0.215 267 P C -0.076 177.237 177.300 0.021 0.000 1.153 267 P CA 1.345 64.463 63.100 0.030 0.000 0.853 267 P CB 0.341 32.058 31.700 0.027 0.000 0.788 268 K N -0.814 119.599 120.400 0.021 0.000 2.469 268 K HA 0.445 4.766 4.320 0.000 0.000 0.254 268 K C -2.696 173.914 176.600 0.016 0.000 0.939 268 K CA -2.490 53.807 56.287 0.016 0.000 0.812 268 K CB 1.532 34.041 32.500 0.014 0.000 1.301 268 K HN -0.144 nan 8.250 nan 0.000 0.433 269 P HA 0.043 nan 4.420 nan 0.000 0.267 269 P C -0.773 176.533 177.300 0.010 0.000 1.200 269 P CA -0.031 63.078 63.100 0.016 0.000 0.772 269 P CB 0.493 32.210 31.700 0.028 0.000 0.855 270 L N 1.852 123.068 121.223 -0.012 0.000 2.325 270 L HA 0.388 4.728 4.340 0.000 0.000 0.279 270 L C 0.691 177.499 176.870 -0.102 0.000 1.054 270 L CA -0.186 54.627 54.840 -0.044 0.000 0.804 270 L CB 1.105 43.132 42.059 -0.053 0.000 1.200 270 L HN 0.288 nan 8.230 nan 0.000 0.436 271 T N 3.970 118.443 114.554 -0.136 0.000 2.809 271 T HA 0.581 4.931 4.350 0.000 0.000 0.296 271 T C -0.505 174.064 174.700 -0.218 0.000 1.015 271 T CA -0.454 61.468 62.100 -0.297 0.000 0.954 271 T CB 0.803 69.548 68.868 -0.205 0.000 0.950 271 T HN 0.085 nan 8.240 nan 0.000 0.450 272 L N 3.087 124.151 121.223 -0.265 0.000 2.325 272 L HA 0.700 5.041 4.340 0.000 0.000 0.278 272 L C 0.284 177.116 176.870 -0.064 0.000 1.023 272 L CA -0.571 54.187 54.840 -0.137 0.000 0.811 272 L CB 1.337 43.317 42.059 -0.131 0.000 1.249 272 L HN 0.429 nan 8.230 nan 0.000 0.431 273 R N 1.782 122.314 120.500 0.052 0.000 2.564 273 R HA 0.181 4.522 4.340 0.000 0.000 0.284 273 R C -1.416 175.024 176.300 0.233 0.000 1.031 273 R CA -0.650 55.558 56.100 0.181 0.000 0.904 273 R CB 1.485 31.864 30.300 0.133 0.000 1.199 273 R HN 0.758 nan 8.270 nan 0.000 0.443 274 W N 6.744 128.158 121.300 0.191 0.000 2.518 274 W HA 0.062 4.722 4.660 0.001 0.000 0.439 274 W C -0.753 175.834 176.519 0.113 0.000 1.075 274 W CA 1.150 58.593 57.345 0.162 0.000 1.646 274 W CB -0.092 29.492 29.460 0.207 0.000 1.721 274 W HN 0.768 nan 8.180 nan 0.000 0.386 275 E N 0.000 120.150 120.200 -0.083 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 275 E CB 0.000 29.705 29.700 0.008 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440