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 1bui_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGKPQVEPKK cXPGXVVGGc VAHPHSWPWQ VSLRTRFGMH FcGGTLISPE DATA SEQUENCE WVLTAAHcLR PSSYKVILGA HQEVNLEPHV QEIEVSRLFL EPTRXXXXXX DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGETQGXXTF DATA SEQUENCE GAGLLKEAQL PVIENKVcNE FLNGRVQSTE LcAHLAGTDS cQGDSGGPLV DATA SEQUENCE cFEKDKYILQ GVTSWGLXGc RPNKPGVYVR VSRFVTWIEG VMRNN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.160 174.090 0.116 0.000 1.270 1 c CA 0.000 56.396 56.329 0.111 0.000 1.963 1 c CB 0.000 42.542 42.510 0.054 0.000 2.134 2 G N 3.548 112.434 108.800 0.144 0.000 2.245 2 G HA2 0.008 3.968 3.960 0.000 0.000 0.264 2 G HA3 0.008 3.968 3.960 0.000 0.000 0.264 2 G C 0.201 175.384 174.900 0.471 0.000 0.985 2 G CA 0.952 46.124 45.100 0.119 0.000 0.625 2 G HN 1.962 nan 8.290 nan 0.000 0.536 3 K N 1.913 122.540 120.400 0.379 0.000 2.290 3 K HA 0.716 5.036 4.320 0.000 0.000 0.250 3 K C -1.295 175.471 176.600 0.277 0.000 1.092 3 K CA -0.965 55.515 56.287 0.322 0.000 1.006 3 K CB 0.158 32.770 32.500 0.186 0.000 1.549 3 K HN 0.467 nan 8.250 nan 0.000 0.436 4 P HA -0.001 nan 4.420 nan 0.000 0.269 4 P C -0.312 176.970 177.300 -0.029 0.000 1.211 4 P CA 0.108 63.214 63.100 0.009 0.000 0.781 4 P CB 0.910 32.442 31.700 -0.281 0.000 0.877 5 Q N -0.065 119.697 119.800 -0.064 0.000 2.212 5 Q HA 0.305 4.645 4.340 0.000 0.000 0.213 5 Q C -0.786 175.162 176.000 -0.087 0.000 0.874 5 Q CA 0.018 55.794 55.803 -0.044 0.000 0.965 5 Q CB -0.111 28.623 28.738 -0.007 0.000 1.074 5 Q HN 0.190 nan 8.270 nan 0.000 0.473 6 V N 1.517 121.331 119.914 -0.167 0.000 2.737 6 V HA 0.122 4.242 4.120 0.000 0.000 0.298 6 V C -1.076 174.804 176.094 -0.357 0.000 1.163 6 V CA -1.302 60.864 62.300 -0.223 0.000 0.925 6 V CB 1.988 33.696 31.823 -0.193 0.000 1.037 6 V HN 0.399 nan 8.190 nan 0.000 0.433 7 E N 5.357 125.346 120.200 -0.351 0.000 2.606 7 E HA 0.210 4.561 4.350 0.000 0.000 0.248 7 E C -2.654 173.578 176.600 -0.613 0.000 1.005 7 E CA -0.872 55.286 56.400 -0.403 0.000 0.946 7 E CB 0.003 29.514 29.700 -0.315 0.000 0.928 7 E HN 0.376 nan 8.360 nan 0.000 0.494 8 P HA 0.042 nan 4.420 nan 0.000 0.270 8 P C 0.220 177.247 177.300 -0.456 0.000 1.223 8 P CA 0.190 62.814 63.100 -0.794 0.000 0.785 8 P CB 0.480 31.431 31.700 -1.247 0.000 0.923 9 K N 0.695 120.961 120.400 -0.223 0.000 2.476 9 K HA 0.528 4.848 4.320 0.000 0.000 0.263 9 K C 0.545 177.181 176.600 0.060 0.000 1.086 9 K CA 0.952 57.257 56.287 0.030 0.000 0.880 9 K CB -1.085 31.516 32.500 0.170 0.000 1.128 9 K HN 0.706 nan 8.250 nan 0.000 0.497 10 K N -0.823 119.671 120.400 0.156 0.000 2.636 10 K HA 0.548 4.868 4.320 0.000 0.000 0.286 10 K C -0.583 176.133 176.600 0.194 0.000 1.100 10 K CA -0.284 56.132 56.287 0.216 0.000 0.991 10 K CB -0.214 nan 32.500 nan 0.000 1.323 10 K HN 1.764 nan 8.250 nan 0.000 0.478 17 V N 6.679 126.618 119.914 0.042 0.000 2.715 17 V HA 0.775 4.895 4.120 0.000 0.000 0.299 17 V C 1.621 177.731 176.094 0.027 0.000 1.054 17 V CA 1.600 63.922 62.300 0.037 0.000 1.077 17 V CB 0.471 32.315 31.823 0.034 0.000 0.972 17 V HN 2.431 nan 8.190 nan 0.000 0.484 18 G N 3.364 112.171 108.800 0.011 0.000 2.598 18 G HA2 0.282 4.242 3.960 0.000 0.000 0.244 18 G HA3 0.282 4.242 3.960 0.000 0.000 0.244 18 G C 0.657 175.559 174.900 0.004 0.000 1.302 18 G CA -0.261 44.826 45.100 -0.021 0.000 0.903 18 G HN 2.363 nan 8.290 nan 0.000 0.575 19 G N -1.773 107.031 108.800 0.006 0.000 2.564 19 G HA2 0.238 4.198 3.960 0.000 0.000 0.273 19 G HA3 0.238 4.198 3.960 0.000 0.000 0.273 19 G C 1.104 176.048 174.900 0.073 0.000 1.242 19 G CA 2.094 47.226 45.100 0.052 0.000 0.951 19 G HN 3.147 nan 8.290 nan 0.000 0.564 20 c N -2.667 116.001 118.600 0.113 0.000 3.239 20 c HA 0.761 5.331 4.570 0.000 0.000 0.317 20 c C 0.284 174.448 174.090 0.123 0.000 1.310 20 c CA -0.500 55.920 56.329 0.151 0.000 1.371 20 c CB 1.040 43.651 42.510 0.169 0.000 1.714 20 c HN 1.478 nan 8.230 nan 0.000 0.473 21 V N 2.269 122.256 119.914 0.121 0.000 2.843 21 V HA 0.472 4.592 4.120 0.000 0.000 0.305 21 V C 1.161 177.332 176.094 0.129 0.000 1.065 21 V CA 1.008 63.363 62.300 0.092 0.000 1.116 21 V CB 0.678 32.555 31.823 0.090 0.000 0.968 21 V HN 1.366 nan 8.190 nan 0.000 0.487 22 A N 3.632 126.549 122.820 0.162 0.000 2.264 22 A HA 0.411 4.731 4.320 0.000 0.000 0.304 22 A C 0.155 177.845 177.584 0.177 0.000 1.100 22 A CA -0.563 51.601 52.037 0.213 0.000 0.839 22 A CB 0.148 19.331 19.000 0.304 0.000 1.121 22 A HN 0.901 nan 8.150 nan 0.000 0.496 23 H N 1.891 120.933 119.070 -0.047 0.000 2.975 23 H HA 0.093 4.649 4.556 0.000 0.000 0.303 23 H C -1.952 173.237 175.328 -0.231 0.000 1.023 23 H CA -0.673 55.273 56.048 -0.169 0.000 1.473 23 H CB 0.539 30.161 29.762 -0.233 0.000 1.498 23 H HN 0.392 nan 8.280 nan 0.000 0.549 24 P HA -0.081 nan 4.420 nan 0.000 0.256 24 P C -0.625 176.574 177.300 -0.167 0.000 1.189 24 P CA 0.513 63.290 63.100 -0.539 0.000 0.808 24 P CB 0.192 31.364 31.700 -0.880 0.000 0.793 25 H N 0.807 119.803 119.070 -0.123 0.000 3.172 25 H HA -0.113 4.443 4.556 0.000 0.000 0.217 25 H C 1.229 176.396 175.328 -0.267 0.000 1.165 25 H CA 0.900 56.866 56.048 -0.136 0.000 1.119 25 H CB -2.639 27.061 29.762 -0.103 0.000 1.177 25 H HN 0.502 nan 8.280 nan 0.000 0.310 26 S N -1.678 113.854 115.700 -0.279 0.000 2.496 26 S HA 0.015 4.485 4.470 0.000 0.000 0.224 26 S C 0.650 174.583 174.600 -1.111 0.000 0.996 26 S CA 0.348 58.127 58.200 -0.700 0.000 0.927 26 S CB -0.080 62.605 63.200 -0.860 0.000 0.774 26 S HN 0.454 nan 8.310 nan 0.000 0.524 27 W N 2.400 123.361 121.300 -0.565 0.000 1.950 27 W HA 0.434 5.094 4.660 0.000 0.000 0.289 27 W C -2.066 173.876 176.519 -0.962 0.000 0.883 27 W CA -2.155 54.577 57.345 -1.022 0.000 2.031 27 W CB 1.010 30.006 29.460 -0.775 0.000 2.266 27 W HN 0.082 nan 8.180 nan 0.000 0.400 28 P HA -0.231 nan 4.420 nan 0.000 0.218 28 P C 0.953 178.205 177.300 -0.080 0.000 1.146 28 P CA 1.864 64.799 63.100 -0.276 0.000 0.813 28 P CB 0.030 31.651 31.700 -0.130 0.000 0.778 29 W N 0.040 121.409 121.300 0.116 0.000 2.770 29 W HA 0.253 4.913 4.660 0.000 0.000 0.256 29 W C 0.868 177.444 176.519 0.096 0.000 1.291 29 W CA -0.474 56.934 57.345 0.104 0.000 1.396 29 W CB -1.666 27.863 29.460 0.115 0.000 1.114 29 W HN -0.110 nan 8.180 nan 0.000 0.637 30 Q N 2.199 122.040 119.800 0.067 0.000 2.300 30 Q HA 0.276 4.616 4.340 0.000 0.000 0.280 30 Q C -0.606 175.506 176.000 0.187 0.000 1.033 30 Q CA 0.261 56.129 55.803 0.108 0.000 0.903 30 Q CB 0.925 29.620 28.738 -0.071 0.000 1.195 30 Q HN 0.127 nan 8.270 nan 0.000 0.386 31 V N 2.835 122.883 119.914 0.223 0.000 3.166 31 V HA 0.694 4.814 4.120 0.000 0.000 0.317 31 V C -0.806 175.460 176.094 0.287 0.000 1.136 31 V CA -0.689 61.737 62.300 0.210 0.000 1.035 31 V CB 2.314 34.219 31.823 0.137 0.000 1.110 31 V HN 0.796 nan 8.190 nan 0.000 0.450 32 S N 1.770 117.574 115.700 0.173 0.000 2.789 32 S HA 0.522 4.992 4.470 0.000 0.000 0.286 32 S C -1.053 173.505 174.600 -0.071 0.000 1.153 32 S CA -0.526 57.751 58.200 0.128 0.000 1.084 32 S CB 0.417 63.616 63.200 -0.001 0.000 1.036 32 S HN 0.575 nan 8.310 nan 0.000 0.484 33 L N 5.475 126.543 121.223 -0.259 0.000 2.410 33 L HA 0.483 4.823 4.340 0.000 0.000 0.273 33 L C 0.367 176.896 176.870 -0.568 0.000 1.144 33 L CA 0.158 54.742 54.840 -0.427 0.000 0.863 33 L CB 0.463 42.108 42.059 -0.691 0.000 1.140 33 L HN 0.628 nan 8.230 nan 0.000 0.463 34 R N 1.716 122.112 120.500 -0.172 0.000 2.564 34 R HA 0.264 4.604 4.340 0.000 0.000 0.284 34 R C -0.635 175.815 176.300 0.250 0.000 1.031 34 R CA -0.708 55.422 56.100 0.050 0.000 0.904 34 R CB 2.177 32.488 30.300 0.019 0.000 1.199 34 R HN 0.523 nan 8.270 nan 0.000 0.443 35 T N 1.298 116.098 114.554 0.409 0.000 2.898 35 T HA 0.167 4.517 4.350 0.000 0.000 0.301 35 T C 0.308 174.969 174.700 -0.064 0.000 1.049 35 T CA -0.398 61.795 62.100 0.155 0.000 1.095 35 T CB 0.514 69.410 68.868 0.048 0.000 0.976 35 T HN 0.411 nan 8.240 nan 0.000 0.539 36 R N 2.617 122.937 120.500 -0.301 0.000 2.537 36 R HA 0.091 4.431 4.340 0.000 0.000 0.281 36 R C 0.464 176.303 176.300 -0.769 0.000 0.988 36 R CA 0.425 56.127 56.100 -0.664 0.000 1.077 36 R CB -0.467 29.150 30.300 -1.137 0.000 0.932 36 R HN 0.812 nan 8.270 nan 0.000 0.409 37 F N -1.871 118.083 119.950 0.007 0.000 2.925 37 F HA -0.256 4.271 4.527 0.000 0.000 0.239 37 F C 0.191 175.998 175.800 0.011 0.000 1.009 37 F CA 0.342 58.345 58.000 0.005 0.000 0.847 37 F CB -2.087 36.909 39.000 -0.006 0.000 0.719 37 F HN 0.630 nan 8.300 nan 0.000 0.826 38 G N 0.275 109.176 108.800 0.167 0.000 2.696 38 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 38 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 38 G C -0.388 174.600 174.900 0.147 0.000 1.398 38 G CA -1.083 44.110 45.100 0.156 0.000 0.920 38 G HN 0.588 nan 8.290 nan 0.000 0.492 39 M N 0.142 119.836 119.600 0.157 0.000 2.219 39 M HA 0.334 4.814 4.480 0.000 0.000 0.307 39 M C 0.496 176.951 176.300 0.260 0.000 1.116 39 M CA -0.376 55.027 55.300 0.172 0.000 1.181 39 M CB 0.162 32.855 32.600 0.154 0.000 1.410 39 M HN 0.716 nan 8.290 nan 0.000 0.454 40 H N 0.776 119.882 119.070 0.062 0.000 2.848 40 H HA 0.241 4.797 4.556 0.000 0.000 0.341 40 H C -0.389 175.009 175.328 0.117 0.000 1.060 40 H CA 0.148 56.178 56.048 -0.030 0.000 1.444 40 H CB 0.403 30.063 29.762 -0.171 0.000 1.446 40 H HN 0.682 nan 8.280 nan 0.000 0.583 41 F N 0.567 120.276 119.950 -0.401 0.000 2.876 41 F HA 0.425 4.952 4.527 0.000 0.000 0.344 41 F C -0.426 175.213 175.800 -0.269 0.000 1.029 41 F CA -0.693 57.165 58.000 -0.236 0.000 1.154 41 F CB -0.066 38.903 39.000 -0.051 0.000 1.040 41 F HN 0.490 nan 8.300 nan 0.000 0.576 42 c N 0.303 118.389 118.600 -0.857 0.000 3.336 42 c HA 0.882 5.452 4.570 0.000 0.000 0.339 42 c C 0.606 174.464 174.090 -0.387 0.000 1.468 42 c CA -0.303 55.765 56.329 -0.436 0.000 1.287 42 c CB 1.266 43.596 42.510 -0.300 0.000 1.682 42 c HN 0.676 nan 8.230 nan 0.000 0.451 43 G N -0.770 107.966 108.800 -0.108 0.000 3.108 43 G HA2 0.861 4.821 3.960 0.000 0.000 0.268 43 G HA3 0.861 4.821 3.960 0.000 0.000 0.268 43 G C -0.605 174.300 174.900 0.008 0.000 1.361 43 G CA 0.065 45.197 45.100 0.054 0.000 1.047 43 G HN 1.420 nan 8.290 nan 0.000 0.540 44 G N -2.199 106.648 108.800 0.079 0.000 2.550 44 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 44 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 44 G C -1.261 173.721 174.900 0.136 0.000 1.402 44 G CA 0.444 45.588 45.100 0.072 0.000 0.784 44 G HN 1.375 nan 8.290 nan 0.000 0.482 45 T N -1.297 113.347 114.554 0.149 0.000 3.032 45 T HA 0.521 4.872 4.350 0.000 0.000 0.312 45 T C -1.288 173.530 174.700 0.197 0.000 1.078 45 T CA -0.480 61.754 62.100 0.222 0.000 1.028 45 T CB 1.538 70.555 68.868 0.248 0.000 1.091 45 T HN 0.939 nan 8.240 nan 0.000 0.457 46 L N 6.778 128.144 121.223 0.238 0.000 2.369 46 L HA 0.445 4.786 4.340 0.000 0.000 0.279 46 L C 1.394 178.369 176.870 0.176 0.000 1.108 46 L CA -0.034 54.925 54.840 0.199 0.000 0.852 46 L CB 0.048 42.225 42.059 0.196 0.000 1.169 46 L HN 0.790 nan 8.230 nan 0.000 0.452 47 I N -0.113 120.548 120.570 0.153 0.000 2.867 47 I HA 0.259 4.429 4.170 0.000 0.000 0.265 47 I C 0.515 176.708 176.117 0.128 0.000 1.162 47 I CA 0.136 61.502 61.300 0.111 0.000 1.471 47 I CB 0.086 38.132 38.000 0.076 0.000 1.123 47 I HN 0.497 nan 8.210 nan 0.000 0.440 48 S N 0.452 116.261 115.700 0.182 0.000 2.627 48 S HA 0.444 4.914 4.470 0.000 0.000 0.283 48 S C -2.176 172.513 174.600 0.148 0.000 1.127 48 S CA -0.726 57.585 58.200 0.184 0.000 0.863 48 S CB 2.026 65.406 63.200 0.300 0.000 1.121 48 S HN -0.153 nan 8.310 nan 0.000 0.479 49 P HA -0.052 nan 4.420 nan 0.000 0.219 49 P C 0.921 178.230 177.300 0.015 0.000 1.146 49 P CA 1.054 64.190 63.100 0.060 0.000 0.808 49 P CB 0.354 32.081 31.700 0.044 0.000 0.779 50 E N -2.237 117.951 120.200 -0.020 0.000 2.162 50 E HA -0.010 4.340 4.350 0.000 0.000 0.193 50 E C -0.117 176.322 176.600 -0.268 0.000 0.953 50 E CA 0.079 56.354 56.400 -0.209 0.000 0.849 50 E CB 0.065 29.536 29.700 -0.381 0.000 0.810 50 E HN 0.136 nan 8.360 nan 0.000 0.470 51 W N 0.891 122.207 121.300 0.027 0.000 2.351 51 W HA 0.432 5.092 4.660 0.000 0.000 0.311 51 W C -0.877 175.664 176.519 0.037 0.000 1.168 51 W CA -0.795 56.566 57.345 0.027 0.000 1.200 51 W CB 1.182 30.638 29.460 -0.007 0.000 1.221 51 W HN -0.265 nan 8.180 nan 0.000 0.519 52 V N 5.288 125.372 119.914 0.284 0.000 2.495 52 V HA 0.324 4.444 4.120 0.000 0.000 0.298 52 V C -0.647 175.554 176.094 0.178 0.000 1.031 52 V CA -1.125 61.287 62.300 0.187 0.000 0.871 52 V CB 1.453 33.347 31.823 0.118 0.000 0.988 52 V HN 0.317 nan 8.190 nan 0.000 0.432 53 L N 4.971 126.278 121.223 0.140 0.000 2.264 53 L HA 0.717 5.057 4.340 0.000 0.000 0.289 53 L C 0.185 177.100 176.870 0.076 0.000 1.044 53 L CA 1.214 56.122 54.840 0.113 0.000 0.807 53 L CB 1.354 43.472 42.059 0.098 0.000 1.192 53 L HN 0.859 nan 8.230 nan 0.000 0.425 54 T N 3.183 117.766 114.554 0.048 0.000 2.551 54 T HA 0.865 5.216 4.350 0.000 0.000 0.249 54 T C -1.336 173.332 174.700 -0.053 0.000 0.851 54 T CA -0.047 62.047 62.100 -0.010 0.000 1.149 54 T CB 1.267 70.106 68.868 -0.048 0.000 1.456 54 T HN 0.732 nan 8.240 nan 0.000 0.514 55 A N 0.371 123.112 122.820 -0.132 0.000 2.311 55 A HA 0.737 5.057 4.320 0.000 0.000 0.306 55 A C 1.165 178.594 177.584 -0.257 0.000 1.189 55 A CA 0.126 52.036 52.037 -0.212 0.000 0.791 55 A CB 0.693 19.496 19.000 -0.330 0.000 1.172 55 A HN 1.111 nan 8.150 nan 0.000 0.481 56 A N 1.708 124.443 122.820 -0.142 0.000 2.054 56 A HA -0.255 4.065 4.320 0.000 0.000 0.223 56 A C 1.734 179.296 177.584 -0.038 0.000 1.169 56 A CA 2.173 54.166 52.037 -0.073 0.000 0.655 56 A CB -1.085 17.895 19.000 -0.034 0.000 0.812 56 A HN 1.128 nan 8.150 nan 0.000 0.462 57 H N -2.736 116.344 119.070 0.016 0.000 2.547 57 H HA 0.010 4.566 4.556 0.000 0.000 0.272 57 H C 1.774 177.138 175.328 0.060 0.000 0.989 57 H CA 1.055 57.120 56.048 0.028 0.000 1.214 57 H CB -0.620 29.156 29.762 0.024 0.000 1.389 57 H HN 0.461 nan 8.280 nan 0.000 0.577 58 c N 1.071 119.605 118.600 -0.110 0.000 2.468 58 c HA 0.133 4.703 4.570 0.000 0.000 0.277 58 c C 1.020 175.200 174.090 0.150 0.000 1.400 58 c CA -0.410 55.993 56.329 0.123 0.000 1.770 58 c CB -0.736 41.805 42.510 0.051 0.000 1.905 58 c HN 0.285 nan 8.230 nan 0.000 0.519 59 L N -0.056 121.168 121.223 0.002 0.000 2.431 59 L HA 0.399 4.740 4.340 0.000 0.000 0.260 59 L C 0.461 177.389 176.870 0.096 0.000 1.098 59 L CA -0.563 54.250 54.840 -0.045 0.000 0.800 59 L CB -0.259 41.707 42.059 -0.156 0.000 1.210 59 L HN 0.128 nan 8.230 nan 0.000 0.465 60 R N 1.117 121.649 120.500 0.053 0.000 3.856 60 R HA -0.238 4.102 4.340 0.000 0.000 0.090 60 R C -1.756 174.581 176.300 0.062 0.000 0.558 60 R CA 0.174 56.280 56.100 0.010 0.000 0.705 60 R CB -0.814 29.453 30.300 -0.055 0.000 1.208 60 R HN 0.469 nan 8.270 nan 0.000 0.192 61 P HA -0.150 nan 4.420 nan 0.000 0.215 61 P C 0.715 178.068 177.300 0.088 0.000 1.157 61 P CA 1.400 64.583 63.100 0.139 0.000 0.868 61 P CB 0.158 31.871 31.700 0.022 0.000 0.788 62 S N -0.025 115.669 115.700 -0.010 0.000 2.428 62 S HA -0.185 4.285 4.470 0.000 0.000 0.240 62 S C 1.778 176.296 174.600 -0.137 0.000 1.036 62 S CA 1.796 59.959 58.200 -0.061 0.000 1.009 62 S CB -1.257 61.907 63.200 -0.059 0.000 0.803 62 S HN 0.365 nan 8.310 nan 0.000 0.486 63 S N -0.587 114.969 115.700 -0.240 0.000 2.605 63 S HA 0.243 4.713 4.470 0.000 0.000 0.217 63 S C -0.242 174.044 174.600 -0.524 0.000 0.958 63 S CA -0.534 57.422 58.200 -0.406 0.000 0.919 63 S CB -0.234 62.682 63.200 -0.473 0.000 0.780 63 S HN 0.376 nan 8.310 nan 0.000 0.507 64 Y N 1.336 121.617 120.300 -0.031 0.000 2.429 64 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 64 Y C 0.314 176.201 175.900 -0.021 0.000 1.004 64 Y CA -1.255 56.858 58.100 0.022 0.000 1.075 64 Y CB 1.513 40.005 38.460 0.053 0.000 1.214 64 Y HN -0.065 nan 8.280 nan 0.000 0.455 65 K N 1.668 122.158 120.400 0.150 0.000 2.426 65 K HA 0.710 5.030 4.320 0.000 0.000 0.251 65 K C -1.657 174.963 176.600 0.033 0.000 0.941 65 K CA -1.039 55.276 56.287 0.046 0.000 0.808 65 K CB 3.148 35.641 32.500 -0.011 0.000 1.265 65 K HN 0.352 nan 8.250 nan 0.000 0.432 66 V N 3.339 123.259 119.914 0.009 0.000 2.495 66 V HA 0.370 4.490 4.120 0.000 0.000 0.298 66 V C -0.802 175.289 176.094 -0.005 0.000 1.031 66 V CA -0.858 61.443 62.300 0.001 0.000 0.871 66 V CB 1.552 33.382 31.823 0.011 0.000 0.988 66 V HN 0.544 nan 8.190 nan 0.000 0.432 67 I N 6.562 127.127 120.570 -0.008 0.000 2.354 67 I HA 0.465 4.635 4.170 0.000 0.000 0.286 67 I C -0.345 175.789 176.117 0.029 0.000 1.007 67 I CA 0.173 61.464 61.300 -0.014 0.000 1.167 67 I CB 1.260 39.218 38.000 -0.070 0.000 1.320 67 I HN 0.372 nan 8.210 nan 0.000 0.458 68 L N 5.311 126.553 121.223 0.032 0.000 2.334 68 L HA 0.771 5.111 4.340 0.000 0.000 0.276 68 L C 0.914 177.801 176.870 0.029 0.000 1.014 68 L CA -0.557 54.314 54.840 0.052 0.000 0.815 68 L CB 1.711 43.798 42.059 0.046 0.000 1.268 68 L HN 0.765 nan 8.230 nan 0.000 0.428 69 G N 1.530 110.338 108.800 0.013 0.000 2.171 69 G HA2 -0.001 3.959 3.960 0.000 0.000 0.238 69 G HA3 -0.001 3.959 3.960 0.000 0.000 0.238 69 G C -0.103 174.750 174.900 -0.078 0.000 1.039 69 G CA 0.047 45.093 45.100 -0.090 0.000 0.759 69 G HN 0.957 nan 8.290 nan 0.000 0.501 70 A N -1.208 121.665 122.820 0.088 0.000 2.344 70 A HA 0.936 5.256 4.320 0.000 0.000 0.307 70 A C 0.520 178.394 177.584 0.483 0.000 1.151 70 A CA 0.414 52.594 52.037 0.239 0.000 0.842 70 A CB 1.181 20.276 19.000 0.158 0.000 1.350 70 A HN 0.803 nan 8.150 nan 0.000 0.459 71 H N -1.111 118.203 119.070 0.406 0.000 3.329 71 H HA 0.267 4.823 4.556 0.000 0.000 0.234 71 H C -0.025 175.610 175.328 0.512 0.000 0.957 71 H CA 0.195 56.496 56.048 0.422 0.000 1.066 71 H CB 0.555 30.480 29.762 0.270 0.000 1.435 71 H HN 0.708 nan 8.280 nan 0.000 0.513 72 Q N 1.726 121.700 119.800 0.290 0.000 2.243 72 Q HA 0.055 4.396 4.340 0.000 0.000 0.252 72 Q C 0.819 176.715 176.000 -0.172 0.000 0.909 72 Q CA -0.119 55.741 55.803 0.096 0.000 0.922 72 Q CB 2.167 30.945 28.738 0.067 0.000 1.215 72 Q HN 0.445 nan 8.270 nan 0.000 0.427 73 E N 2.008 121.995 120.200 -0.354 0.000 2.122 73 E HA -0.020 4.330 4.350 0.000 0.000 0.190 73 E C -0.386 175.985 176.600 -0.382 0.000 0.977 73 E CA 0.510 56.449 56.400 -0.768 0.000 0.820 73 E CB 0.614 29.879 29.700 -0.726 0.000 0.770 73 E HN 0.413 nan 8.360 nan 0.000 0.462 74 V N 2.878 122.675 119.914 -0.195 0.000 2.347 74 V HA 0.230 4.350 4.120 0.000 0.000 0.280 74 V C -0.723 175.333 176.094 -0.063 0.000 1.021 74 V CA -1.000 61.236 62.300 -0.107 0.000 0.847 74 V CB 1.076 32.864 31.823 -0.059 0.000 0.990 74 V HN 0.265 nan 8.190 nan 0.000 0.444 75 N N 3.174 121.843 118.700 -0.052 0.000 2.573 75 N HA -0.137 4.603 4.740 0.000 0.000 0.275 75 N C -0.407 175.097 175.510 -0.010 0.000 1.208 75 N CA 0.361 53.398 53.050 -0.022 0.000 0.688 75 N CB -0.665 37.818 38.487 -0.008 0.000 0.882 75 N HN 0.752 nan 8.380 nan 0.000 0.548 76 L N 0.209 121.422 121.223 -0.017 0.000 2.473 76 L HA 0.148 4.488 4.340 0.000 0.000 0.268 76 L C 1.492 178.389 176.870 0.045 0.000 1.215 76 L CA -0.557 54.291 54.840 0.012 0.000 0.823 76 L CB 0.297 42.350 42.059 -0.010 0.000 1.099 76 L HN 0.239 nan 8.230 nan 0.000 0.483 77 E N 1.015 121.263 120.200 0.081 0.000 2.438 77 E HA -0.004 4.347 4.350 0.000 0.000 0.261 77 E C -2.064 174.594 176.600 0.098 0.000 1.103 77 E CA -1.555 54.900 56.400 0.092 0.000 0.959 77 E CB -0.349 29.426 29.700 0.126 0.000 0.958 77 E HN 0.382 nan 8.360 nan 0.000 0.447 78 P HA -0.057 nan 4.420 nan 0.000 0.226 78 P C 0.473 177.900 177.300 0.212 0.000 1.153 78 P CA 1.066 64.251 63.100 0.142 0.000 0.777 78 P CB 0.100 31.889 31.700 0.149 0.000 0.794 79 H N -2.122 116.969 119.070 0.035 0.000 2.551 79 H HA 0.170 4.726 4.556 0.000 0.000 0.271 79 H C 0.203 175.545 175.328 0.023 0.000 0.984 79 H CA -0.395 55.671 56.048 0.030 0.000 1.164 79 H CB -0.436 29.350 29.762 0.040 0.000 1.437 79 H HN -0.118 nan 8.280 nan 0.000 0.550 80 V N 2.329 122.310 119.914 0.111 0.000 2.540 80 V HA -0.046 4.075 4.120 0.000 0.000 0.297 80 V C 0.428 176.532 176.094 0.017 0.000 1.024 80 V CA 0.232 62.566 62.300 0.056 0.000 1.105 80 V CB 0.700 32.550 31.823 0.044 0.000 0.938 80 V HN 0.427 nan 8.190 nan 0.000 0.482 81 Q N 4.033 123.838 119.800 0.007 0.000 2.259 81 Q HA 0.450 4.790 4.340 0.000 0.000 0.246 81 Q C -0.083 175.912 176.000 -0.009 0.000 0.920 81 Q CA -0.292 55.506 55.803 -0.008 0.000 0.895 81 Q CB 1.553 30.288 28.738 -0.006 0.000 1.220 81 Q HN 0.731 nan 8.270 nan 0.000 0.439 82 E N 3.101 123.292 120.200 -0.016 0.000 2.923 82 E HA 0.227 4.577 4.350 0.000 0.000 0.266 82 E C -1.053 175.535 176.600 -0.020 0.000 1.157 82 E CA -0.138 56.252 56.400 -0.018 0.000 0.795 82 E CB 0.436 30.123 29.700 -0.021 0.000 1.454 82 E HN 0.552 nan 8.360 nan 0.000 0.386 83 I N 1.868 122.427 120.570 -0.017 0.000 2.886 83 I HA 0.171 4.341 4.170 0.000 0.000 0.299 83 I C 0.709 176.814 176.117 -0.020 0.000 1.044 83 I CA -0.334 60.953 61.300 -0.022 0.000 1.310 83 I CB 0.762 38.748 38.000 -0.023 0.000 1.441 83 I HN 0.335 nan 8.210 nan 0.000 0.578 84 E N 2.641 122.826 120.200 -0.025 0.000 2.244 84 E HA 0.458 4.808 4.350 0.000 0.000 0.266 84 E C -1.213 175.378 176.600 -0.015 0.000 0.914 84 E CA -0.932 55.456 56.400 -0.019 0.000 0.794 84 E CB 2.181 31.861 29.700 -0.034 0.000 1.210 84 E HN 0.188 nan 8.360 nan 0.000 0.414 85 V N 1.827 121.750 119.914 0.014 0.000 2.572 85 V HA -0.031 4.089 4.120 0.000 0.000 0.291 85 V C 1.230 177.317 176.094 -0.012 0.000 1.039 85 V CA 0.326 62.636 62.300 0.017 0.000 1.055 85 V CB 1.097 32.975 31.823 0.093 0.000 0.969 85 V HN 0.850 nan 8.190 nan 0.000 0.482 86 S N 4.325 119.996 115.700 -0.049 0.000 2.384 86 S HA 0.267 4.737 4.470 0.000 0.000 0.217 86 S C 0.820 175.374 174.600 -0.077 0.000 1.041 86 S CA 0.377 58.538 58.200 -0.064 0.000 0.948 86 S CB 0.196 63.337 63.200 -0.097 0.000 0.872 86 S HN 0.750 nan 8.310 nan 0.000 0.512 87 R N 0.232 120.664 120.500 -0.114 0.000 2.698 87 R HA 0.496 4.836 4.340 0.000 0.000 0.275 87 R C -1.611 174.475 176.300 -0.357 0.000 1.001 87 R CA -0.539 55.398 56.100 -0.272 0.000 0.896 87 R CB 1.716 31.779 30.300 -0.394 0.000 1.218 87 R HN 0.263 nan 8.270 nan 0.000 0.462 88 L N 3.009 123.979 121.223 -0.423 0.000 2.295 88 L HA 0.511 4.851 4.340 0.000 0.000 0.285 88 L C -0.983 175.613 176.870 -0.456 0.000 1.035 88 L CA -0.421 54.258 54.840 -0.268 0.000 0.806 88 L CB 0.753 42.750 42.059 -0.103 0.000 1.214 88 L HN 0.492 nan 8.230 nan 0.000 0.426 89 F N 3.898 123.939 119.950 0.152 0.000 2.676 89 F HA 0.353 4.880 4.527 0.000 0.000 0.371 89 F C -0.352 175.601 175.800 0.256 0.000 1.141 89 F CA -0.622 57.492 58.000 0.190 0.000 1.133 89 F CB 1.099 40.194 39.000 0.159 0.000 1.376 89 F HN 0.152 nan 8.300 nan 0.000 0.491 90 L N 1.535 122.963 121.223 0.342 0.000 2.418 90 L HA 0.304 4.644 4.340 0.000 0.000 0.265 90 L C 0.478 177.521 176.870 0.289 0.000 1.143 90 L CA -0.753 54.240 54.840 0.254 0.000 0.809 90 L CB 0.542 42.671 42.059 0.117 0.000 1.124 90 L HN 0.479 nan 8.230 nan 0.000 0.456 91 E N 5.094 125.293 120.200 -0.001 0.000 2.417 91 E HA 0.021 4.371 4.350 0.000 0.000 0.261 91 E C -1.770 174.736 176.600 -0.158 0.000 1.000 91 E CA -0.708 55.413 56.400 -0.464 0.000 0.919 91 E CB 0.645 29.909 29.700 -0.726 0.000 0.955 91 E HN 0.368 nan 8.360 nan 0.000 0.455 92 P HA -0.210 nan 4.420 nan 0.000 0.216 92 P C 0.738 178.024 177.300 -0.025 0.000 1.150 92 P CA 1.673 64.780 63.100 0.011 0.000 0.837 92 P CB -0.132 31.613 31.700 0.075 0.000 0.786 93 T N -4.516 109.994 114.554 -0.073 0.000 3.272 93 T HA 0.260 4.611 4.350 0.000 0.000 0.250 93 T C 0.537 175.212 174.700 -0.042 0.000 1.082 93 T CA -0.475 61.598 62.100 -0.045 0.000 0.968 93 T CB -0.450 68.391 68.868 -0.044 0.000 1.015 93 T HN -0.111 nan 8.240 nan 0.000 0.563 102 D N 1.940 122.300 120.400 -0.066 0.000 2.982 102 D HA 0.247 4.887 4.640 0.000 0.000 0.238 102 D C -0.405 175.825 176.300 -0.117 0.000 1.168 102 D CA 0.195 54.178 54.000 -0.027 0.000 0.947 102 D CB -0.594 40.275 40.800 0.115 0.000 1.147 102 D HN 0.404 nan 8.370 nan 0.000 0.450 103 I N -0.369 120.073 120.570 -0.214 0.000 2.894 103 I HA 0.690 4.861 4.170 0.000 0.000 0.302 103 I C -1.713 174.350 176.117 -0.090 0.000 1.188 103 I CA -0.623 60.543 61.300 -0.222 0.000 1.014 103 I CB 1.863 39.565 38.000 -0.497 0.000 1.242 103 I HN 0.053 nan 8.210 nan 0.000 0.430 104 A N 6.117 128.978 122.820 0.068 0.000 2.586 104 A HA 0.720 5.040 4.320 0.000 0.000 0.291 104 A C -2.296 175.443 177.584 0.258 0.000 1.062 104 A CA -0.559 51.621 52.037 0.238 0.000 0.666 104 A CB 1.416 20.490 19.000 0.124 0.000 1.281 104 A HN 0.627 nan 8.150 nan 0.000 0.421 105 L N 0.858 122.283 121.223 0.335 0.000 2.346 105 L HA 0.597 4.937 4.340 0.000 0.000 0.276 105 L C -1.068 176.056 176.870 0.424 0.000 1.006 105 L CA -0.568 54.471 54.840 0.332 0.000 0.817 105 L CB 1.731 43.923 42.059 0.223 0.000 1.272 105 L HN 0.626 nan 8.230 nan 0.000 0.421 106 L N 3.891 125.320 121.223 0.344 0.000 2.305 106 L HA 0.481 4.821 4.340 0.000 0.000 0.284 106 L C -0.172 176.824 176.870 0.211 0.000 1.013 106 L CA -0.546 54.424 54.840 0.217 0.000 0.819 106 L CB 1.596 43.703 42.059 0.080 0.000 1.227 106 L HN 0.509 nan 8.230 nan 0.000 0.417 107 K N 3.151 123.605 120.400 0.090 0.000 2.227 107 K HA 0.405 4.725 4.320 0.000 0.000 0.280 107 K C -0.884 175.583 176.600 -0.222 0.000 1.041 107 K CA -0.862 55.233 56.287 -0.319 0.000 0.905 107 K CB 1.043 33.293 32.500 -0.417 0.000 1.068 107 K HN 0.318 nan 8.250 nan 0.000 0.470 108 L N 3.385 124.449 121.223 -0.266 0.000 2.367 108 L HA 0.050 4.390 4.340 0.000 0.000 0.275 108 L C 1.399 178.176 176.870 -0.156 0.000 1.129 108 L CA 0.580 55.327 54.840 -0.155 0.000 0.839 108 L CB 1.296 43.281 42.059 -0.123 0.000 1.133 108 L HN 0.766 nan 8.230 nan 0.000 0.453 109 S N -0.259 115.382 115.700 -0.098 0.000 2.595 109 S HA 0.069 4.539 4.470 0.000 0.000 0.235 109 S C 0.442 174.997 174.600 -0.075 0.000 0.974 109 S CA 0.071 58.222 58.200 -0.081 0.000 0.942 109 S CB -0.221 62.947 63.200 -0.055 0.000 0.766 109 S HN 0.560 nan 8.310 nan 0.000 0.536 110 S N 1.979 117.630 115.700 -0.081 0.000 2.570 110 S HA 0.416 4.886 4.470 0.000 0.000 0.286 110 S C -3.103 171.455 174.600 -0.070 0.000 1.143 110 S CA -1.167 56.993 58.200 -0.066 0.000 0.921 110 S CB 2.045 65.217 63.200 -0.046 0.000 1.108 110 S HN 0.133 nan 8.310 nan 0.000 0.456 111 P HA 0.232 nan 4.420 nan 0.000 0.269 111 P C -0.683 176.600 177.300 -0.027 0.000 1.209 111 P CA -0.228 62.839 63.100 -0.055 0.000 0.776 111 P CB 0.364 32.039 31.700 -0.042 0.000 0.876 112 A N 3.520 126.333 122.820 -0.011 0.000 2.450 112 A HA 0.249 4.569 4.320 0.000 0.000 0.255 112 A C 0.318 177.910 177.584 0.013 0.000 1.096 112 A CA -0.464 51.577 52.037 0.006 0.000 0.778 112 A CB -0.177 18.840 19.000 0.027 0.000 1.031 112 A HN 0.398 nan 8.150 nan 0.000 0.494 113 V N 4.987 124.906 119.914 0.008 0.000 2.479 113 V HA 0.024 4.144 4.120 0.000 0.000 0.281 113 V C 0.471 176.580 176.094 0.026 0.000 1.031 113 V CA -0.191 62.116 62.300 0.012 0.000 1.038 113 V CB 0.168 31.992 31.823 0.002 0.000 0.981 113 V HN 0.606 nan 8.190 nan 0.000 0.478 114 I N 5.909 126.500 120.570 0.034 0.000 2.496 114 I HA 0.332 4.502 4.170 0.000 0.000 0.285 114 I C 0.716 176.859 176.117 0.043 0.000 1.080 114 I CA 0.652 61.979 61.300 0.046 0.000 1.404 114 I CB 0.863 38.895 38.000 0.053 0.000 1.403 114 I HN 0.882 nan 8.210 nan 0.000 0.539 115 T N 1.137 115.718 114.554 0.045 0.000 2.778 115 T HA 0.244 4.594 4.350 0.000 0.000 0.293 115 T C 0.594 175.321 174.700 0.044 0.000 1.144 115 T CA -0.677 61.451 62.100 0.048 0.000 1.010 115 T CB 1.977 70.877 68.868 0.055 0.000 1.325 115 T HN 0.640 nan 8.240 nan 0.000 0.515 116 D N -0.151 120.276 120.400 0.045 0.000 2.363 116 D HA -0.064 4.576 4.640 0.000 0.000 0.226 116 D C 1.013 177.330 176.300 0.028 0.000 1.020 116 D CA 0.443 54.466 54.000 0.040 0.000 0.892 116 D CB 0.025 40.849 40.800 0.038 0.000 0.900 116 D HN 0.762 nan 8.370 nan 0.000 0.531 117 K N -0.409 119.996 120.400 0.008 0.000 2.358 117 K HA 0.305 4.625 4.320 0.000 0.000 0.200 117 K C -0.069 176.455 176.600 -0.126 0.000 1.030 117 K CA -0.336 55.886 56.287 -0.109 0.000 1.097 117 K CB 1.269 33.671 32.500 -0.162 0.000 0.862 117 K HN -0.073 nan 8.250 nan 0.000 0.534 118 V N 2.363 122.261 119.914 -0.026 0.000 2.532 118 V HA 0.445 4.565 4.120 0.000 0.000 0.294 118 V C -1.372 174.765 176.094 0.071 0.000 1.036 118 V CA -0.634 61.676 62.300 0.017 0.000 0.876 118 V CB 1.351 33.189 31.823 0.025 0.000 1.012 118 V HN 0.203 nan 8.190 nan 0.000 0.432 119 I N 6.385 127.032 120.570 0.127 0.000 2.607 119 I HA 0.461 4.632 4.170 0.000 0.000 0.290 119 I C -2.640 173.664 176.117 0.313 0.000 1.129 119 I CA -1.919 59.497 61.300 0.195 0.000 1.042 119 I CB 3.158 41.286 38.000 0.213 0.000 1.242 119 I HN 0.387 nan 8.210 nan 0.000 0.421 120 P HA 0.168 nan 4.420 nan 0.000 0.272 120 P C -0.903 176.546 177.300 0.249 0.000 1.254 120 P CA -0.245 62.999 63.100 0.241 0.000 0.795 120 P CB 0.565 32.352 31.700 0.145 0.000 1.022 121 A N 0.115 122.965 122.820 0.050 0.000 2.320 121 A HA 0.484 4.804 4.320 0.000 0.000 0.334 121 A C -0.488 176.976 177.584 -0.201 0.000 1.147 121 A CA -0.407 51.411 52.037 -0.364 0.000 0.820 121 A CB 0.386 18.950 19.000 -0.727 0.000 1.218 121 A HN 0.548 nan 8.150 nan 0.000 0.482 122 c N 1.522 119.985 118.600 -0.228 0.000 2.527 122 c HA 0.435 5.005 4.570 0.000 0.000 0.396 122 c C 0.600 174.632 174.090 -0.097 0.000 1.289 122 c CA -0.340 55.922 56.329 -0.111 0.000 2.047 122 c CB -0.851 41.610 42.510 -0.082 0.000 2.568 122 c HN 0.709 nan 8.230 nan 0.000 0.573 123 L N 4.493 125.683 121.223 -0.054 0.000 2.375 123 L HA 0.334 4.674 4.340 0.000 0.000 0.271 123 L C -1.832 175.027 176.870 -0.018 0.000 1.107 123 L CA -1.203 53.622 54.840 -0.026 0.000 0.806 123 L CB 0.926 42.978 42.059 -0.012 0.000 1.146 123 L HN 0.430 nan 8.230 nan 0.000 0.447 124 P HA 0.074 nan 4.420 nan 0.000 0.274 124 P C -0.975 176.336 177.300 0.018 0.000 1.246 124 P CA -0.542 62.575 63.100 0.029 0.000 0.795 124 P CB 0.666 32.439 31.700 0.121 0.000 1.006 125 S N 0.959 116.652 115.700 -0.012 0.000 2.528 125 S HA 0.304 4.775 4.470 0.000 0.000 0.277 125 S C -2.338 172.295 174.600 0.056 0.000 1.297 125 S CA -1.109 57.085 58.200 -0.009 0.000 1.052 125 S CB -0.464 62.699 63.200 -0.063 0.000 0.917 125 S HN 0.183 nan 8.310 nan 0.000 0.492 126 P HA 0.006 nan 4.420 nan 0.000 0.265 126 P C 0.194 177.529 177.300 0.057 0.000 1.167 126 P CA 0.704 63.828 63.100 0.042 0.000 0.760 126 P CB 0.073 31.783 31.700 0.017 0.000 0.783 127 N N -1.366 117.356 118.700 0.036 0.000 2.758 127 N HA -0.278 4.462 4.740 0.000 0.000 0.245 127 N C -0.041 175.503 175.510 0.057 0.000 1.059 127 N CA 0.969 54.030 53.050 0.019 0.000 0.900 127 N CB -2.322 36.163 38.487 -0.004 0.000 1.145 127 N HN 0.537 nan 8.380 nan 0.000 0.590 128 Y N 2.000 122.289 120.300 -0.018 0.000 2.712 128 Y HA 0.224 4.774 4.550 0.000 0.000 0.333 128 Y C 0.433 176.326 175.900 -0.011 0.000 1.225 128 Y CA -0.632 57.459 58.100 -0.016 0.000 1.499 128 Y CB 0.631 39.082 38.460 -0.015 0.000 1.288 128 Y HN 0.019 nan 8.280 nan 0.000 0.575 129 V N 5.682 125.200 119.914 -0.660 0.000 2.311 129 V HA 0.396 4.516 4.120 0.000 0.000 0.275 129 V C -0.198 175.385 176.094 -0.852 0.000 1.022 129 V CA -1.313 60.640 62.300 -0.579 0.000 0.830 129 V CB 0.094 31.751 31.823 -0.277 0.000 1.012 129 V HN 0.650 nan 8.190 nan 0.000 0.452 130 V N 5.050 124.532 119.914 -0.720 0.000 2.681 130 V HA 0.234 4.354 4.120 0.000 0.000 0.306 130 V C 1.612 177.552 176.094 -0.256 0.000 1.077 130 V CA 1.003 63.041 62.300 -0.438 0.000 1.224 130 V CB -0.241 31.478 31.823 -0.172 0.000 0.879 130 V HN 1.312 nan 8.190 nan 0.000 0.494 131 A N 4.226 126.960 122.820 -0.144 0.000 2.363 131 A HA -0.061 4.259 4.320 0.000 0.000 0.291 131 A C 1.416 178.954 177.584 -0.077 0.000 1.210 131 A CA 1.078 53.068 52.037 -0.078 0.000 0.892 131 A CB -0.184 18.807 19.000 -0.015 0.000 1.121 131 A HN 0.992 nan 8.150 nan 0.000 0.522 132 D N -1.605 118.762 120.400 -0.055 0.000 2.191 132 D HA -0.021 4.620 4.640 0.000 0.000 0.221 132 D C 1.575 177.837 176.300 -0.063 0.000 1.006 132 D CA 1.126 55.090 54.000 -0.059 0.000 0.910 132 D CB -0.039 40.735 40.800 -0.044 0.000 1.031 132 D HN 0.346 nan 8.370 nan 0.000 0.447 133 R N 0.256 120.727 120.500 -0.048 0.000 2.423 133 R HA 0.196 4.536 4.340 0.000 0.000 0.248 133 R C -0.358 175.912 176.300 -0.051 0.000 1.019 133 R CA 0.070 56.139 56.100 -0.053 0.000 1.119 133 R CB -0.754 29.524 30.300 -0.037 0.000 1.176 133 R HN 0.301 nan 8.270 nan 0.000 0.526 134 T N -0.826 113.700 114.554 -0.047 0.000 2.908 134 T HA 0.043 4.394 4.350 0.000 0.000 0.301 134 T C 0.079 174.740 174.700 -0.066 0.000 1.019 134 T CA -0.391 61.688 62.100 -0.034 0.000 1.152 134 T CB 0.813 69.674 68.868 -0.012 0.000 0.966 134 T HN 0.041 nan 8.240 nan 0.000 0.540 135 E N 2.454 122.617 120.200 -0.062 0.000 2.223 135 E HA 0.305 4.655 4.350 0.000 0.000 0.282 135 E C -0.248 176.265 176.600 -0.145 0.000 1.046 135 E CA -0.300 56.023 56.400 -0.128 0.000 0.857 135 E CB 0.785 30.409 29.700 -0.126 0.000 1.055 135 E HN 0.686 nan 8.360 nan 0.000 0.409 136 c N 2.805 121.276 118.600 -0.214 0.000 2.719 136 c HA 0.567 5.137 4.570 0.000 0.000 0.327 136 c C -0.295 173.616 174.090 -0.300 0.000 1.238 136 c CA -0.778 55.455 56.329 -0.159 0.000 1.727 136 c CB 0.592 43.028 42.510 -0.124 0.000 2.256 136 c HN 0.602 nan 8.230 nan 0.000 0.489 137 F N 1.496 121.418 119.950 -0.046 0.000 2.436 137 F HA 0.675 5.202 4.527 0.000 0.000 0.340 137 F C 0.264 175.882 175.800 -0.303 0.000 1.113 137 F CA -0.458 57.436 58.000 -0.178 0.000 1.022 137 F CB 0.803 39.640 39.000 -0.272 0.000 1.128 137 F HN 0.228 nan 8.300 nan 0.000 0.466 138 I N 2.606 123.125 120.570 -0.085 0.000 2.441 138 I HA 0.562 4.732 4.170 0.000 0.000 0.295 138 I C -0.289 175.706 176.117 -0.203 0.000 0.994 138 I CA -0.500 60.723 61.300 -0.129 0.000 1.144 138 I CB 2.192 40.158 38.000 -0.055 0.000 1.314 138 I HN 0.632 nan 8.210 nan 0.000 0.445 139 T N 1.301 115.701 114.554 -0.257 0.000 2.896 139 T HA 0.940 5.290 4.350 0.000 0.000 0.297 139 T C -0.402 174.144 174.700 -0.256 0.000 1.108 139 T CA -0.849 61.036 62.100 -0.358 0.000 1.004 139 T CB 2.251 70.728 68.868 -0.653 0.000 1.159 139 T HN 1.155 nan 8.240 nan 0.000 0.499 140 G N -0.298 108.292 108.800 -0.349 0.000 2.345 140 G HA2 0.266 4.226 3.960 0.000 0.000 0.310 140 G HA3 0.266 4.226 3.960 0.000 0.000 0.310 140 G C -1.031 173.733 174.900 -0.226 0.000 1.476 140 G CA -0.930 44.006 45.100 -0.274 0.000 0.978 140 G HN 0.745 nan 8.290 nan 0.000 0.656 141 W N 1.572 122.889 121.300 0.028 0.000 3.314 141 W HA 0.406 5.066 4.660 0.000 0.000 0.419 141 W C 1.151 177.725 176.519 0.092 0.000 1.021 141 W CA -0.139 57.175 57.345 -0.051 0.000 1.935 141 W CB 0.435 29.663 29.460 -0.387 0.000 1.008 141 W HN 0.833 nan 8.180 nan 0.000 0.803 142 G N 0.840 109.808 108.800 0.280 0.000 2.684 142 G HA2 0.010 3.970 3.960 0.000 0.000 0.255 142 G HA3 0.010 3.970 3.960 0.000 0.000 0.255 142 G C 0.424 175.426 174.900 0.170 0.000 1.219 142 G CA -0.364 44.875 45.100 0.233 0.000 0.901 142 G HN 0.056 nan 8.290 nan 0.000 0.548 143 E N -1.588 118.700 120.200 0.146 0.000 3.368 143 E HA 0.315 4.666 4.350 0.000 0.000 0.320 143 E C 0.360 177.014 176.600 0.090 0.000 1.507 143 E CA 0.811 57.279 56.400 0.113 0.000 1.600 143 E CB 0.476 30.236 29.700 0.100 0.000 1.117 143 E HN 0.547 nan 8.360 nan 0.000 0.726 144 T N -1.172 113.427 114.554 0.076 0.000 2.636 144 T HA 0.040 4.390 4.350 0.000 0.000 0.298 144 T C -1.892 172.843 174.700 0.059 0.000 1.849 144 T CA -0.686 61.453 62.100 0.065 0.000 0.963 144 T CB 0.806 69.716 68.868 0.069 0.000 1.907 144 T HN 0.182 nan 8.240 nan 0.000 0.496 145 Q N 1.632 121.463 119.800 0.053 0.000 2.626 145 Q HA 0.490 4.830 4.340 0.000 0.000 0.239 145 Q C 0.825 176.857 176.000 0.054 0.000 1.101 145 Q CA 0.745 56.578 55.803 0.048 0.000 0.918 145 Q CB 0.250 29.012 28.738 0.039 0.000 1.151 145 Q HN 1.310 nan 8.270 nan 0.000 0.531 150 F N 1.347 121.312 119.950 0.024 0.000 2.077 150 F HA -0.128 4.400 4.527 0.000 0.000 0.264 150 F C 1.847 177.660 175.800 0.022 0.000 1.072 150 F CA 2.737 60.751 58.000 0.023 0.000 1.460 150 F CB -1.329 37.687 39.000 0.025 0.000 0.891 150 F HN 1.093 nan 8.300 nan 0.000 0.477 151 G N -3.690 105.231 108.800 0.203 0.000 3.013 151 G HA2 0.699 4.659 3.960 0.000 0.000 0.278 151 G HA3 0.699 4.659 3.960 0.000 0.000 0.278 151 G C -0.209 174.740 174.900 0.081 0.000 1.353 151 G CA 0.040 45.201 45.100 0.101 0.000 1.043 151 G HN 0.651 nan 8.290 nan 0.000 0.523 152 A N -1.792 121.063 122.820 0.058 0.000 2.064 152 A HA 0.522 4.842 4.320 0.000 0.000 0.124 152 A C 1.841 179.475 177.584 0.083 0.000 1.521 152 A CA 1.215 53.293 52.037 0.067 0.000 2.622 152 A CB -0.702 18.335 19.000 0.061 0.000 2.716 152 A HN 1.749 nan 8.150 nan 0.000 1.217 153 G N 0.496 109.335 108.800 0.066 0.000 2.708 153 G HA2 0.339 4.299 3.960 0.000 0.000 0.210 153 G HA3 0.339 4.299 3.960 0.000 0.000 0.210 153 G C 0.495 175.467 174.900 0.121 0.000 1.141 153 G CA 0.732 45.875 45.100 0.071 0.000 0.788 153 G HN 0.359 nan 8.290 nan 0.000 0.531 154 L N -0.846 120.416 121.223 0.066 0.000 2.365 154 L HA 0.491 4.831 4.340 0.000 0.000 0.267 154 L C -0.070 176.664 176.870 -0.227 0.000 1.033 154 L CA -1.320 53.447 54.840 -0.120 0.000 0.802 154 L CB 1.445 43.388 42.059 -0.194 0.000 1.267 154 L HN -0.098 nan 8.230 nan 0.000 0.457 155 L N 2.179 123.049 121.223 -0.588 0.000 2.433 155 L HA 0.202 4.542 4.340 0.000 0.000 0.284 155 L C -0.025 176.630 176.870 -0.359 0.000 1.120 155 L CA 0.409 54.788 54.840 -0.768 0.000 0.879 155 L CB -0.615 41.077 42.059 -0.611 0.000 1.232 155 L HN 0.385 nan 8.230 nan 0.000 0.454 156 K N 4.136 124.357 120.400 -0.298 0.000 2.098 156 K HA 0.480 4.800 4.320 0.000 0.000 0.244 156 K C -0.334 176.184 176.600 -0.136 0.000 1.014 156 K CA -0.556 55.660 56.287 -0.119 0.000 0.917 156 K CB 1.072 33.542 32.500 -0.050 0.000 1.072 156 K HN 0.744 nan 8.250 nan 0.000 0.477 157 E N -1.052 119.127 120.200 -0.036 0.000 2.460 157 E HA 0.727 5.077 4.350 0.000 0.000 0.277 157 E C -1.834 174.810 176.600 0.072 0.000 1.010 157 E CA -1.346 55.031 56.400 -0.037 0.000 0.838 157 E CB 1.881 31.585 29.700 0.007 0.000 1.448 157 E HN 0.530 nan 8.360 nan 0.000 0.462 158 A N 0.933 123.835 122.820 0.137 0.000 2.555 158 A HA 0.370 4.690 4.320 0.000 0.000 0.297 158 A C -1.698 175.950 177.584 0.106 0.000 1.060 158 A CA -0.601 51.513 52.037 0.129 0.000 0.710 158 A CB 1.959 20.983 19.000 0.041 0.000 1.282 158 A HN 0.556 nan 8.150 nan 0.000 0.399 159 Q N 2.314 122.113 119.800 -0.002 0.000 2.400 159 Q HA 0.692 5.032 4.340 0.000 0.000 0.255 159 Q C -1.664 174.200 176.000 -0.227 0.000 1.008 159 Q CA -0.297 55.297 55.803 -0.348 0.000 0.841 159 Q CB 0.588 29.055 28.738 -0.452 0.000 1.220 159 Q HN 0.709 nan 8.270 nan 0.000 0.474 160 L N 5.900 126.937 121.223 -0.309 0.000 2.342 160 L HA 0.698 5.038 4.340 0.000 0.000 0.271 160 L C -2.234 174.446 176.870 -0.316 0.000 1.008 160 L CA -2.419 52.183 54.840 -0.396 0.000 0.818 160 L CB 2.202 44.025 42.059 -0.394 0.000 1.296 160 L HN 0.605 nan 8.230 nan 0.000 0.427 161 P HA 0.157 nan 4.420 nan 0.000 0.290 161 P C -0.567 176.615 177.300 -0.196 0.000 1.276 161 P CA -0.332 62.655 63.100 -0.189 0.000 0.808 161 P CB 1.807 33.435 31.700 -0.120 0.000 0.966 162 V N 5.080 124.897 119.914 -0.162 0.000 2.715 162 V HA 0.108 4.228 4.120 0.000 0.000 0.299 162 V C 0.862 176.871 176.094 -0.142 0.000 1.054 162 V CA 0.160 62.366 62.300 -0.157 0.000 1.077 162 V CB 0.170 31.913 31.823 -0.132 0.000 0.972 162 V HN 0.377 nan 8.190 nan 0.000 0.484 163 I N 4.337 124.816 120.570 -0.151 0.000 2.406 163 I HA 0.377 4.547 4.170 0.000 0.000 0.290 163 I C 0.279 176.321 176.117 -0.126 0.000 0.999 163 I CA -0.648 60.554 61.300 -0.163 0.000 1.124 163 I CB 1.753 39.607 38.000 -0.243 0.000 1.289 163 I HN 0.741 nan 8.210 nan 0.000 0.441 164 E N 4.603 124.744 120.200 -0.099 0.000 2.383 164 E HA 0.155 4.505 4.350 0.000 0.000 0.264 164 E C 0.035 176.605 176.600 -0.049 0.000 1.050 164 E CA -0.555 55.803 56.400 -0.070 0.000 0.896 164 E CB 0.705 30.372 29.700 -0.055 0.000 0.982 164 E HN 0.430 nan 8.360 nan 0.000 0.424 165 N N 2.148 120.829 118.700 -0.031 0.000 2.096 165 N HA -0.313 4.428 4.740 0.000 0.000 0.195 165 N C 1.922 177.441 175.510 0.015 0.000 1.017 165 N CA 2.814 55.862 53.050 -0.002 0.000 0.870 165 N CB -0.779 37.713 38.487 0.008 0.000 1.024 165 N HN 0.743 nan 8.380 nan 0.000 0.434 166 K N 0.681 121.086 120.400 0.007 0.000 2.059 166 K HA -0.107 4.213 4.320 0.000 0.000 0.212 166 K C 2.328 178.957 176.600 0.049 0.000 1.050 166 K CA 2.024 58.325 56.287 0.023 0.000 0.927 166 K CB -1.222 31.284 32.500 0.010 0.000 0.714 166 K HN 0.136 nan 8.250 nan 0.000 0.447 167 V N 0.588 120.522 119.914 0.034 0.000 2.331 167 V HA -0.190 3.930 4.120 0.000 0.000 0.242 167 V C 2.895 179.070 176.094 0.135 0.000 1.034 167 V CA 1.319 63.667 62.300 0.081 0.000 1.027 167 V CB -0.170 31.646 31.823 -0.012 0.000 0.667 167 V HN 0.887 nan 8.190 nan 0.000 0.457 168 c N 0.308 118.901 118.600 -0.012 0.000 2.422 168 c HA -0.023 4.547 4.570 0.000 0.000 0.286 168 c C 1.339 175.528 174.090 0.165 0.000 1.412 168 c CA -0.090 56.245 56.329 0.011 0.000 1.786 168 c CB -1.850 40.595 42.510 -0.108 0.000 1.835 168 c HN 0.523 nan 8.230 nan 0.000 0.533 169 N N 2.029 120.814 118.700 0.142 0.000 3.303 169 N HA 0.152 4.892 4.740 0.000 0.000 0.304 169 N C 0.720 176.314 175.510 0.139 0.000 1.302 169 N CA 0.307 53.437 53.050 0.133 0.000 1.213 169 N CB -0.091 38.451 38.487 0.092 0.000 1.481 169 N HN 0.597 nan 8.380 nan 0.000 0.546 170 E N -0.813 119.188 120.200 -0.332 0.000 3.031 170 E HA -0.325 4.026 4.350 0.000 0.000 0.287 170 E C 0.403 176.802 176.600 -0.335 0.000 1.154 170 E CA 1.989 58.131 56.400 -0.431 0.000 1.428 170 E CB -0.700 28.574 29.700 -0.710 0.000 1.298 170 E HN 0.460 nan 8.360 nan 0.000 0.326 171 F N -0.846 119.113 119.950 0.015 0.000 2.381 171 F HA 0.268 4.795 4.527 0.000 0.000 0.244 171 F C 2.082 177.898 175.800 0.027 0.000 1.263 171 F CA 0.111 58.119 58.000 0.014 0.000 1.004 171 F CB -0.827 38.176 39.000 0.005 0.000 1.025 171 F HN -0.167 nan 8.300 nan 0.000 0.595 172 L N 0.071 121.463 121.223 0.282 0.000 2.591 172 L HA 0.094 4.434 4.340 0.000 0.000 0.228 172 L C 0.044 177.012 176.870 0.164 0.000 1.133 172 L CA 0.182 55.137 54.840 0.192 0.000 0.880 172 L CB -0.762 41.393 42.059 0.160 0.000 1.033 172 L HN 0.472 nan 8.230 nan 0.000 0.450 173 N N 1.898 120.676 118.700 0.131 0.000 2.667 173 N HA -0.195 4.545 4.740 0.000 0.000 0.263 173 N C 1.010 176.574 175.510 0.090 0.000 1.038 173 N CA 0.938 54.040 53.050 0.087 0.000 0.749 173 N CB -0.953 37.571 38.487 0.061 0.000 0.892 173 N HN 0.587 nan 8.380 nan 0.000 0.546 174 G N 0.227 109.086 108.800 0.098 0.000 2.258 174 G HA2 -0.367 3.593 3.960 0.000 0.000 0.274 174 G HA3 -0.367 3.593 3.960 0.000 0.000 0.274 174 G C 1.047 176.008 174.900 0.102 0.000 1.021 174 G CA 0.850 46.003 45.100 0.088 0.000 0.798 174 G HN 0.711 nan 8.290 nan 0.000 0.507 175 R N -1.189 119.404 120.500 0.155 0.000 2.280 175 R HA 0.215 4.555 4.340 0.000 0.000 0.195 175 R C 0.822 177.286 176.300 0.273 0.000 0.935 175 R CA 0.236 56.447 56.100 0.184 0.000 1.033 175 R CB 0.650 31.099 30.300 0.248 0.000 0.964 175 R HN 0.330 nan 8.270 nan 0.000 0.489 176 V N 2.798 122.861 119.914 0.249 0.000 2.387 176 V HA 0.046 4.166 4.120 0.000 0.000 0.260 176 V C 0.434 176.618 176.094 0.150 0.000 1.054 176 V CA -0.026 62.412 62.300 0.229 0.000 0.967 176 V CB 0.829 32.731 31.823 0.132 0.000 1.036 176 V HN 0.224 nan 8.190 nan 0.000 0.481 177 Q N 2.387 122.282 119.800 0.159 0.000 2.500 177 Q HA 0.111 4.451 4.340 0.000 0.000 0.215 177 Q C 1.575 177.625 176.000 0.082 0.000 1.062 177 Q CA 0.420 56.285 55.803 0.103 0.000 0.996 177 Q CB 0.502 29.301 28.738 0.101 0.000 1.239 177 Q HN 0.899 nan 8.270 nan 0.000 0.578 178 S N -1.316 114.414 115.700 0.050 0.000 2.515 178 S HA -0.099 4.371 4.470 0.000 0.000 0.231 178 S C 1.522 176.141 174.600 0.032 0.000 0.987 178 S CA 1.314 59.529 58.200 0.026 0.000 0.936 178 S CB 0.012 63.212 63.200 -0.000 0.000 0.766 178 S HN 0.606 nan 8.310 nan 0.000 0.528 179 T N 1.500 116.095 114.554 0.068 0.000 3.107 179 T HA 0.247 4.597 4.350 0.000 0.000 0.249 179 T C -0.099 174.716 174.700 0.191 0.000 1.096 179 T CA -0.025 62.145 62.100 0.116 0.000 1.012 179 T CB -0.096 68.862 68.868 0.149 0.000 0.977 179 T HN 0.594 nan 8.240 nan 0.000 0.527 180 E N 0.842 121.130 120.200 0.147 0.000 2.312 180 E HA 0.568 4.918 4.350 0.000 0.000 0.267 180 E C -1.251 175.403 176.600 0.090 0.000 0.894 180 E CA -0.976 55.513 56.400 0.147 0.000 0.773 180 E CB 2.099 31.909 29.700 0.184 0.000 1.241 180 E HN 0.152 nan 8.360 nan 0.000 0.432 181 L N -1.675 119.604 121.223 0.092 0.000 2.303 181 L HA 0.801 5.141 4.340 0.000 0.000 0.266 181 L C -0.936 175.971 176.870 0.061 0.000 1.011 181 L CA -0.694 54.174 54.840 0.046 0.000 0.818 181 L CB 1.235 43.301 42.059 0.012 0.000 1.326 181 L HN 0.505 nan 8.230 nan 0.000 0.435 182 c N 0.933 119.528 118.600 -0.009 0.000 2.493 182 c HA 0.988 5.558 4.570 0.000 0.000 0.326 182 c C 0.124 174.169 174.090 -0.075 0.000 1.200 182 c CA -0.124 56.188 56.329 -0.028 0.000 1.739 182 c CB 1.023 43.469 42.510 -0.106 0.000 2.300 182 c HN 1.122 nan 8.230 nan 0.000 0.500 183 A N 1.555 124.340 122.820 -0.059 0.000 2.465 183 A HA 0.655 4.975 4.320 0.000 0.000 0.292 183 A C -1.337 176.153 177.584 -0.156 0.000 1.041 183 A CA -0.492 51.445 52.037 -0.167 0.000 0.718 183 A CB 0.368 19.178 19.000 -0.317 0.000 1.266 183 A HN 1.007 nan 8.150 nan 0.000 0.403 184 H N 2.687 121.717 119.070 -0.066 0.000 2.552 184 H HA 0.344 4.900 4.556 0.000 0.000 0.311 184 H C 1.029 176.332 175.328 -0.041 0.000 1.071 184 H CA -0.591 55.424 56.048 -0.056 0.000 1.307 184 H CB 1.219 30.956 29.762 -0.042 0.000 1.416 184 H HN 0.589 nan 8.280 nan 0.000 0.464 185 L N 1.778 123.042 121.223 0.069 0.000 2.351 185 L HA -0.209 4.132 4.340 0.000 0.000 0.220 185 L C 2.199 179.127 176.870 0.097 0.000 1.127 185 L CA 1.021 55.907 54.840 0.077 0.000 0.786 185 L CB -0.392 41.738 42.059 0.119 0.000 0.914 185 L HN 0.752 nan 8.230 nan 0.000 0.443 186 A N -0.069 122.804 122.820 0.088 0.000 2.067 186 A HA 0.301 4.621 4.320 0.000 0.000 0.217 186 A C 1.319 178.936 177.584 0.054 0.000 1.156 186 A CA 0.822 52.893 52.037 0.056 0.000 0.683 186 A CB -0.320 18.691 19.000 0.019 0.000 0.808 186 A HN 0.478 nan 8.150 nan 0.000 0.455 187 G N -0.759 108.088 108.800 0.078 0.000 3.307 187 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 187 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 187 G C -0.043 174.894 174.900 0.062 0.000 0.983 187 G CA -0.433 44.706 45.100 0.065 0.000 0.804 187 G HN 1.320 nan 8.290 nan 0.000 0.531 188 T N 0.608 115.211 114.554 0.081 0.000 0.554 188 T HA 0.147 4.498 4.350 0.000 0.000 0.773 188 T C 0.145 174.879 174.700 0.057 0.000 0.992 188 T CA 2.023 64.174 62.100 0.084 0.000 4.070 188 T CB 0.045 69.009 68.868 0.160 0.000 2.299 188 T HN 1.998 nan 8.240 nan 0.000 0.398 189 D N -0.420 119.999 120.400 0.031 0.000 2.926 189 D HA 0.391 5.031 4.640 0.000 0.000 0.282 189 D C -0.349 175.971 176.300 0.032 0.000 1.201 189 D CA 0.279 54.290 54.000 0.019 0.000 0.735 189 D CB 0.382 41.190 40.800 0.013 0.000 1.257 189 D HN 0.634 nan 8.370 nan 0.000 0.428 190 S N -0.290 115.439 115.700 0.049 0.000 2.661 190 S HA 0.803 5.273 4.470 0.000 0.000 0.265 190 S C 0.125 174.744 174.600 0.032 0.000 1.225 190 S CA -0.328 57.904 58.200 0.053 0.000 0.986 190 S CB 1.452 64.708 63.200 0.094 0.000 1.008 190 S HN 0.863 nan 8.310 nan 0.000 0.565 191 c N -0.473 118.153 118.600 0.045 0.000 3.253 191 c HA 0.387 4.957 4.570 0.000 0.000 0.362 191 c C -1.501 172.634 174.090 0.076 0.000 1.487 191 c CA -0.672 55.687 56.329 0.050 0.000 1.179 191 c CB 0.655 43.199 42.510 0.056 0.000 1.660 191 c HN 0.989 nan 8.230 nan 0.000 0.438 192 Q N 1.114 120.965 119.800 0.084 0.000 2.286 192 Q HA 0.375 4.715 4.340 0.000 0.000 0.290 192 Q C 1.001 177.085 176.000 0.141 0.000 1.049 192 Q CA 1.126 56.996 55.803 0.111 0.000 0.923 192 Q CB -0.317 28.480 28.738 0.098 0.000 1.183 192 Q HN 1.824 nan 8.270 nan 0.000 0.383 193 G N 2.755 111.650 108.800 0.158 0.000 2.213 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 193 G C 0.357 175.372 174.900 0.191 0.000 0.992 193 G CA 0.180 45.386 45.100 0.178 0.000 0.632 193 G HN 0.580 nan 8.290 nan 0.000 0.511 194 D N 0.752 121.244 120.400 0.152 0.000 2.355 194 D HA 0.184 4.824 4.640 0.000 0.000 0.206 194 D C 1.349 177.705 176.300 0.094 0.000 1.010 194 D CA 0.665 54.742 54.000 0.129 0.000 0.875 194 D CB 0.089 40.946 40.800 0.094 0.000 0.966 194 D HN 0.321 nan 8.370 nan 0.000 0.512 195 S N -0.261 115.498 115.700 0.099 0.000 2.643 195 S HA 0.211 4.681 4.470 0.000 0.000 0.310 195 S C 1.553 176.155 174.600 0.004 0.000 1.253 195 S CA 1.050 59.298 58.200 0.081 0.000 1.047 195 S CB 0.666 63.986 63.200 0.200 0.000 0.767 195 S HN 0.521 nan 8.310 nan 0.000 0.498 196 G N 2.377 111.170 108.800 -0.012 0.000 2.299 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 196 G C 0.495 175.419 174.900 0.040 0.000 1.027 196 G CA 0.087 45.173 45.100 -0.022 0.000 0.619 196 G HN 1.188 nan 8.290 nan 0.000 0.513 197 G N 1.569 110.407 108.800 0.064 0.000 2.699 197 G HA2 0.491 4.451 3.960 0.000 0.000 0.246 197 G HA3 0.491 4.451 3.960 0.000 0.000 0.246 197 G C -1.564 173.398 174.900 0.103 0.000 1.219 197 G CA 0.182 45.333 45.100 0.084 0.000 0.866 197 G HN 0.467 nan 8.290 nan 0.000 0.572 198 P HA 0.255 nan 4.420 nan 0.000 0.279 198 P C -0.774 176.551 177.300 0.041 0.000 1.252 198 P CA -0.458 62.703 63.100 0.102 0.000 0.811 198 P CB 1.732 33.550 31.700 0.197 0.000 1.035 199 L N 2.266 123.495 121.223 0.009 0.000 2.462 199 L HA 0.366 4.706 4.340 0.000 0.000 0.255 199 L C -1.024 175.832 176.870 -0.024 0.000 1.076 199 L CA -0.777 54.000 54.840 -0.104 0.000 0.920 199 L CB 1.004 42.873 42.059 -0.318 0.000 1.214 199 L HN -0.002 nan 8.230 nan 0.000 0.472 200 V N 3.816 123.761 119.914 0.052 0.000 2.498 200 V HA 0.330 4.450 4.120 0.000 0.000 0.279 200 V C -0.378 175.904 176.094 0.313 0.000 1.048 200 V CA -0.121 62.294 62.300 0.192 0.000 0.967 200 V CB 1.254 33.270 31.823 0.321 0.000 0.988 200 V HN 0.872 nan 8.190 nan 0.000 0.473 201 c N 6.527 125.308 118.600 0.301 0.000 2.322 201 c HA 0.398 4.968 4.570 0.000 0.000 0.324 201 c C -0.096 174.212 174.090 0.364 0.000 1.249 201 c CA -1.227 55.284 56.329 0.304 0.000 1.453 201 c CB 0.452 43.057 42.510 0.159 0.000 2.145 201 c HN 0.749 nan 8.230 nan 0.000 0.466 202 F N 3.274 123.349 119.950 0.208 0.000 2.571 202 F HA 0.200 4.727 4.527 0.000 0.000 0.384 202 F C 0.671 176.423 175.800 -0.079 0.000 1.058 202 F CA 0.420 58.357 58.000 -0.104 0.000 1.200 202 F CB 0.305 39.197 39.000 -0.181 0.000 1.077 202 F HN 0.615 nan 8.300 nan 0.000 0.558 203 E N 6.681 126.625 120.200 -0.428 0.000 2.675 203 E HA 0.232 4.582 4.350 0.000 0.000 0.236 203 E C 0.239 176.500 176.600 -0.565 0.000 1.059 203 E CA -0.404 55.757 56.400 -0.398 0.000 0.775 203 E CB 0.992 30.566 29.700 -0.209 0.000 1.356 203 E HN 0.718 nan 8.360 nan 0.000 0.403 204 K N 0.900 120.877 120.400 -0.705 0.000 9.671 204 K HA -0.322 3.998 4.320 0.000 0.000 0.509 204 K C 0.783 176.998 176.600 -0.641 0.000 0.371 204 K CA 2.219 58.171 56.287 -0.558 0.000 1.956 204 K CB -0.799 31.519 32.500 -0.304 0.000 0.711 204 K HN 0.442 nan 8.250 nan 0.000 1.081 205 D N 0.173 120.259 120.400 -0.523 0.000 2.403 205 D HA 0.095 4.735 4.640 0.000 0.000 0.280 205 D C -0.209 176.043 176.300 -0.079 0.000 1.091 205 D CA 0.363 54.218 54.000 -0.242 0.000 0.884 205 D CB 0.700 41.438 40.800 -0.104 0.000 1.427 205 D HN 0.300 nan 8.370 nan 0.000 0.504 206 K N -1.037 119.263 120.400 -0.166 0.000 2.313 206 K HA 0.372 4.693 4.320 0.000 0.000 0.235 206 K C -1.211 175.411 176.600 0.036 0.000 1.035 206 K CA -0.887 55.437 56.287 0.061 0.000 0.868 206 K CB 0.986 33.511 32.500 0.042 0.000 1.232 206 K HN -0.137 nan 8.250 nan 0.000 0.459 207 Y N 0.520 120.995 120.300 0.291 0.000 2.342 207 Y HA 0.326 4.877 4.550 0.000 0.000 0.334 207 Y C -0.100 175.783 175.900 -0.029 0.000 1.067 207 Y CA -1.010 57.260 58.100 0.284 0.000 1.128 207 Y CB 1.311 40.028 38.460 0.427 0.000 1.200 207 Y HN 0.293 nan 8.280 nan 0.000 0.464 208 I N 4.784 125.429 120.570 0.126 0.000 2.354 208 I HA 0.123 4.293 4.170 0.000 0.000 0.292 208 I C -0.439 175.678 176.117 -0.001 0.000 0.989 208 I CA -1.089 60.212 61.300 0.002 0.000 1.188 208 I CB 1.344 39.345 38.000 0.001 0.000 1.342 208 I HN 0.435 nan 8.210 nan 0.000 0.457 209 L N 7.659 128.827 121.223 -0.091 0.000 2.536 209 L HA 0.119 4.460 4.340 0.000 0.000 0.282 209 L C 1.026 177.905 176.870 0.017 0.000 1.147 209 L CA 0.788 55.584 54.840 -0.072 0.000 0.936 209 L CB -0.065 41.927 42.059 -0.111 0.000 1.279 209 L HN 0.505 nan 8.230 nan 0.000 0.461 210 Q N 3.889 123.715 119.800 0.042 0.000 2.319 210 Q HA 0.413 4.753 4.340 0.000 0.000 0.202 210 Q C 0.465 176.495 176.000 0.050 0.000 0.896 210 Q CA 0.521 56.363 55.803 0.064 0.000 0.942 210 Q CB 1.119 29.898 28.738 0.069 0.000 1.083 210 Q HN 0.815 nan 8.270 nan 0.000 0.510 211 G N -0.664 108.164 108.800 0.046 0.000 2.673 211 G HA2 0.473 4.433 3.960 0.000 0.000 0.292 211 G HA3 0.473 4.433 3.960 0.000 0.000 0.292 211 G C -1.677 173.309 174.900 0.144 0.000 1.450 211 G CA -0.389 44.768 45.100 0.095 0.000 0.837 211 G HN -0.087 nan 8.290 nan 0.000 0.505 212 V N 1.048 121.078 119.914 0.194 0.000 2.444 212 V HA 0.442 4.563 4.120 0.000 0.000 0.294 212 V C 0.457 176.661 176.094 0.183 0.000 1.022 212 V CA -0.627 61.762 62.300 0.147 0.000 0.850 212 V CB 1.570 33.429 31.823 0.060 0.000 0.992 212 V HN 0.850 nan 8.190 nan 0.000 0.426 213 T N 3.473 118.132 114.554 0.175 0.000 2.902 213 T HA 0.156 4.506 4.350 0.000 0.000 0.301 213 T C 0.945 175.620 174.700 -0.042 0.000 1.012 213 T CA 0.954 63.048 62.100 -0.009 0.000 1.151 213 T CB 1.096 70.000 68.868 0.060 0.000 0.946 213 T HN 0.896 nan 8.240 nan 0.000 0.542 214 S N 2.760 118.374 115.700 -0.144 0.000 3.472 214 S HA 0.352 4.822 4.470 0.000 0.000 0.247 214 S C -0.582 174.172 174.600 0.257 0.000 1.084 214 S CA -0.419 57.864 58.200 0.138 0.000 0.795 214 S CB 0.453 63.755 63.200 0.170 0.000 0.892 214 S HN 0.871 nan 8.310 nan 0.000 0.513 215 W N 0.369 121.584 121.300 -0.142 0.000 2.874 215 W HA 0.651 5.311 4.660 0.000 0.000 0.403 215 W C -0.583 175.848 176.519 -0.147 0.000 1.144 215 W CA -0.495 56.772 57.345 -0.131 0.000 1.175 215 W CB 0.388 29.782 29.460 -0.110 0.000 1.483 215 W HN 0.740 nan 8.180 nan 0.000 0.591 216 G N 0.512 109.396 108.800 0.141 0.000 2.377 216 G HA2 0.416 4.376 3.960 0.000 0.000 0.297 216 G HA3 0.416 4.376 3.960 0.000 0.000 0.297 216 G C -2.309 172.691 174.900 0.166 0.000 1.547 216 G CA -1.050 43.980 45.100 -0.116 0.000 0.833 216 G HN 0.385 nan 8.290 nan 0.000 0.583 220 c N 1.031 119.648 118.600 0.028 0.000 2.667 220 c HA 0.857 5.427 4.570 0.000 0.000 0.261 220 c C 0.204 174.309 174.090 0.024 0.000 1.590 220 c CA -0.565 55.777 56.329 0.022 0.000 1.668 220 c CB -1.584 40.945 42.510 0.030 0.000 2.962 220 c HN 0.593 nan 8.230 nan 0.000 0.525 221 R N 1.272 121.791 120.500 0.031 0.000 4.562 221 R HA 0.137 4.477 4.340 0.000 0.000 0.256 221 R C -3.255 173.073 176.300 0.047 0.000 0.950 221 R CA -0.527 55.596 56.100 0.037 0.000 1.135 221 R CB 0.232 30.555 30.300 0.039 0.000 1.264 221 R HN 0.045 nan 8.270 nan 0.000 0.624 222 P HA 0.156 nan 4.420 nan 0.000 0.271 222 P C -0.329 177.037 177.300 0.110 0.000 1.218 222 P CA 0.035 63.180 63.100 0.075 0.000 0.780 222 P CB 0.459 32.198 31.700 0.065 0.000 0.901 223 N N -0.390 118.413 118.700 0.172 0.000 2.778 223 N HA -0.144 4.597 4.740 0.000 0.000 0.249 223 N C -0.483 175.194 175.510 0.278 0.000 1.069 223 N CA 1.200 54.453 53.050 0.339 0.000 0.831 223 N CB -1.212 37.418 38.487 0.239 0.000 1.142 223 N HN 0.554 nan 8.380 nan 0.000 0.573 224 K N 0.032 120.509 120.400 0.128 0.000 2.842 224 K HA 0.325 4.645 4.320 0.000 0.000 0.176 224 K C -2.252 174.342 176.600 -0.009 0.000 1.080 224 K CA -1.240 55.090 56.287 0.071 0.000 0.954 224 K CB 1.845 34.382 32.500 0.062 0.000 1.203 224 K HN 0.135 nan 8.250 nan 0.000 0.611 225 P HA 0.020 nan 4.420 nan 0.000 0.274 225 P C 0.370 177.579 177.300 -0.152 0.000 1.264 225 P CA -0.150 62.886 63.100 -0.107 0.000 0.795 225 P CB 0.714 32.320 31.700 -0.157 0.000 1.064 226 G N -1.024 107.708 108.800 -0.113 0.000 2.367 226 G HA2 0.493 4.453 3.960 0.000 0.000 0.314 226 G HA3 0.493 4.453 3.960 0.000 0.000 0.314 226 G C -0.841 173.842 174.900 -0.362 0.000 1.130 226 G CA -0.497 44.465 45.100 -0.230 0.000 0.864 226 G HN 0.308 nan 8.290 nan 0.000 0.486 227 V N 1.877 121.292 119.914 -0.832 0.000 2.427 227 V HA 0.483 4.603 4.120 0.000 0.000 0.286 227 V C -0.912 174.666 176.094 -0.860 0.000 1.034 227 V CA -0.528 61.266 62.300 -0.844 0.000 0.893 227 V CB 0.760 31.670 31.823 -1.521 0.000 0.982 227 V HN 0.620 nan 8.190 nan 0.000 0.452 228 Y N 1.952 122.136 120.300 -0.192 0.000 2.499 228 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 228 Y C 0.047 175.955 175.900 0.014 0.000 0.987 228 Y CA -1.147 56.914 58.100 -0.066 0.000 1.044 228 Y CB 1.788 40.212 38.460 -0.059 0.000 1.245 228 Y HN 0.332 nan 8.280 nan 0.000 0.461 229 V N 3.059 123.070 119.914 0.162 0.000 2.555 229 V HA 0.194 4.314 4.120 0.000 0.000 0.286 229 V C 0.385 176.605 176.094 0.210 0.000 1.044 229 V CA -0.631 61.766 62.300 0.161 0.000 1.026 229 V CB 0.839 32.677 31.823 0.024 0.000 0.981 229 V HN 0.644 nan 8.190 nan 0.000 0.480 230 R N 3.815 124.475 120.500 0.267 0.000 2.325 230 R HA 0.208 4.549 4.340 0.000 0.000 0.323 230 R C 0.806 177.303 176.300 0.329 0.000 1.177 230 R CA -0.267 55.966 56.100 0.221 0.000 1.018 230 R CB 0.516 30.898 30.300 0.136 0.000 1.070 230 R HN 0.697 nan 8.270 nan 0.000 0.495 231 V N 2.599 122.675 119.914 0.270 0.000 2.636 231 V HA -0.309 3.811 4.120 0.000 0.000 0.258 231 V C 2.195 178.447 176.094 0.264 0.000 1.092 231 V CA 2.285 64.764 62.300 0.298 0.000 1.110 231 V CB -0.456 31.469 31.823 0.171 0.000 0.685 231 V HN 0.852 nan 8.190 nan 0.000 0.481 232 S N 0.135 115.941 115.700 0.176 0.000 2.423 232 S HA -0.124 4.346 4.470 0.000 0.000 0.231 232 S C 1.798 176.422 174.600 0.040 0.000 1.014 232 S CA 0.557 58.827 58.200 0.116 0.000 0.965 232 S CB -0.284 62.986 63.200 0.116 0.000 0.785 232 S HN 0.513 nan 8.310 nan 0.000 0.495 233 R N 0.104 120.587 120.500 -0.029 0.000 2.313 233 R HA 0.295 4.635 4.340 0.000 0.000 0.199 233 R C -0.195 175.700 176.300 -0.674 0.000 0.958 233 R CA 0.219 56.106 56.100 -0.356 0.000 1.047 233 R CB -0.697 29.300 30.300 -0.504 0.000 0.955 233 R HN 0.616 nan 8.270 nan 0.000 0.481 234 F N -2.292 117.711 119.950 0.088 0.000 2.899 234 F HA 0.113 4.640 4.527 0.000 0.000 0.337 234 F C 1.553 177.474 175.800 0.201 0.000 1.129 234 F CA -0.346 57.757 58.000 0.171 0.000 1.128 234 F CB -0.006 39.105 39.000 0.184 0.000 1.154 234 F HN -0.259 nan 8.300 nan 0.000 0.531 235 V N -0.209 119.845 119.914 0.232 0.000 2.515 235 V HA -0.199 3.921 4.120 0.000 0.000 0.250 235 V C 1.983 178.123 176.094 0.077 0.000 1.058 235 V CA 2.907 65.285 62.300 0.131 0.000 1.064 235 V CB -0.231 31.639 31.823 0.079 0.000 0.675 235 V HN 0.418 nan 8.190 nan 0.000 0.461 236 T N -0.891 113.718 114.554 0.091 0.000 2.770 236 T HA -0.173 4.177 4.350 0.000 0.000 0.263 236 T C 1.235 175.977 174.700 0.070 0.000 1.039 236 T CA 1.795 63.926 62.100 0.051 0.000 1.142 236 T CB -0.418 68.476 68.868 0.044 0.000 0.868 236 T HN 0.838 nan 8.240 nan 0.000 0.435 237 W N 1.865 123.159 121.300 -0.010 0.000 2.335 237 W HA -0.063 4.598 4.660 0.000 0.000 0.311 237 W C 1.726 178.207 176.519 -0.063 0.000 1.213 237 W CA 0.781 58.122 57.345 -0.006 0.000 1.274 237 W CB -0.615 28.898 29.460 0.089 0.000 1.148 237 W HN 0.169 nan 8.180 nan 0.000 0.498 238 I N 0.765 121.271 120.570 -0.107 0.000 2.127 238 I HA -0.358 3.812 4.170 0.000 0.000 0.241 238 I C 2.397 178.187 176.117 -0.545 0.000 1.075 238 I CA 2.135 63.164 61.300 -0.452 0.000 1.334 238 I CB -0.679 37.258 38.000 -0.105 0.000 1.040 238 I HN 0.068 nan 8.210 nan 0.000 0.405 239 E N 0.498 120.508 120.200 -0.316 0.000 2.118 239 E HA -0.196 4.154 4.350 0.000 0.000 0.195 239 E C 2.244 178.623 176.600 -0.369 0.000 0.992 239 E CA 1.197 57.415 56.400 -0.303 0.000 0.804 239 E CB -0.340 29.262 29.700 -0.163 0.000 0.741 239 E HN 0.635 nan 8.360 nan 0.000 0.458 240 G N 0.842 109.425 108.800 -0.361 0.000 2.421 240 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 240 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 240 G C 1.736 176.335 174.900 -0.501 0.000 1.171 240 G CA 0.922 45.815 45.100 -0.345 0.000 0.775 240 G HN 0.143 nan 8.290 nan 0.000 0.543 241 V N 1.210 120.649 119.914 -0.791 0.000 2.407 241 V HA -0.210 3.910 4.120 0.000 0.000 0.248 241 V C 2.897 178.350 176.094 -1.069 0.000 1.055 241 V CA 2.051 63.759 62.300 -0.987 0.000 1.049 241 V CB -0.441 30.588 31.823 -1.323 0.000 0.662 241 V HN 0.376 nan 8.190 nan 0.000 0.455 242 M N -0.067 118.851 119.600 -1.137 0.000 2.200 242 M HA -0.108 4.372 4.480 0.000 0.000 0.265 242 M C 2.707 178.757 176.300 -0.417 0.000 1.066 242 M CA 2.101 56.685 55.300 -1.193 0.000 1.127 242 M CB -0.525 31.380 32.600 -1.158 0.000 1.379 242 M HN 0.423 nan 8.290 nan 0.000 0.420 243 R N 0.959 121.261 120.500 -0.331 0.000 2.115 243 R HA -0.006 4.334 4.340 0.000 0.000 0.226 243 R C 1.046 177.284 176.300 -0.104 0.000 1.100 243 R CA 1.674 57.681 56.100 -0.157 0.000 0.980 243 R CB -1.528 28.686 30.300 -0.143 0.000 0.875 243 R HN 0.491 nan 8.270 nan 0.000 0.445 244 N N 0.037 118.642 118.700 -0.158 0.000 2.321 244 N HA 0.204 4.944 4.740 0.000 0.000 0.242 244 N C -1.123 174.355 175.510 -0.053 0.000 1.141 244 N CA -0.148 52.846 53.050 -0.093 0.000 0.864 244 N CB 0.532 38.955 38.487 -0.106 0.000 1.100 244 N HN 0.617 nan 8.380 nan 0.000 0.510 245 N N 0.000 118.707 118.700 0.012 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.174 0.000 0.885 245 N CB 0.000 38.538 38.487 0.086 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667