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 1n0x_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT FScRSSHIRS RRVAWYQHKP GQAPRLVIHG DATA SEQUENCE VSNRASGISD RFSGSGSGTD FTLTITRVEP EDFALYYcQV YGASSYTFGQ DATA SEQUENCE GTKLERKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.519 176.600 -0.135 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 I N 2.686 123.093 120.570 -0.271 0.000 2.441 2 I HA 0.246 4.416 4.170 0.000 0.000 0.287 2 I C -0.210 175.874 176.117 -0.055 0.000 1.049 2 I CA -0.622 60.496 61.300 -0.303 0.000 1.381 2 I CB 1.263 39.056 38.000 -0.345 0.000 1.409 2 I HN 0.204 nan 8.210 nan 0.000 0.523 3 V N 7.641 127.586 119.914 0.052 0.000 2.448 3 V HA 0.410 4.530 4.120 0.000 0.000 0.295 3 V C -0.034 176.105 176.094 0.076 0.000 1.025 3 V CA -0.591 61.750 62.300 0.069 0.000 0.859 3 V CB 1.713 33.590 31.823 0.090 0.000 0.988 3 V HN 0.461 nan 8.190 nan 0.000 0.431 4 L N 4.146 125.409 121.223 0.067 0.000 2.296 4 L HA 0.616 4.956 4.340 0.000 0.000 0.286 4 L C -0.031 176.897 176.870 0.098 0.000 1.023 4 L CA -0.190 54.694 54.840 0.072 0.000 0.812 4 L CB 2.006 44.085 42.059 0.034 0.000 1.223 4 L HN 0.570 nan 8.230 nan 0.000 0.421 5 T N 2.587 117.206 114.554 0.107 0.000 2.791 5 T HA 0.350 4.700 4.350 0.000 0.000 0.288 5 T C -0.356 174.428 174.700 0.140 0.000 0.999 5 T CA -0.541 61.629 62.100 0.117 0.000 0.952 5 T CB 1.484 70.413 68.868 0.102 0.000 0.938 5 T HN 0.479 nan 8.240 nan 0.000 0.444 6 Q N 1.615 121.510 119.800 0.157 0.000 2.222 6 Q HA 0.702 5.042 4.340 0.000 0.000 0.252 6 Q C -0.625 175.487 176.000 0.187 0.000 0.926 6 Q CA -0.625 55.300 55.803 0.204 0.000 0.899 6 Q CB 1.464 30.339 28.738 0.229 0.000 1.250 6 Q HN 0.566 nan 8.270 nan 0.000 0.441 7 S N 2.302 118.128 115.700 0.210 0.000 2.540 7 S HA 0.558 5.028 4.470 0.000 0.000 0.275 7 S C -2.540 172.156 174.600 0.160 0.000 1.123 7 S CA -0.996 57.298 58.200 0.157 0.000 0.907 7 S CB 1.937 65.208 63.200 0.117 0.000 1.081 7 S HN 0.477 nan 8.310 nan 0.000 0.476 8 P HA 0.342 nan 4.420 nan 0.000 0.297 8 P C 0.780 178.154 177.300 0.123 0.000 1.307 8 P CA -0.448 62.708 63.100 0.092 0.000 0.773 8 P CB 0.539 32.269 31.700 0.050 0.000 1.265 9 G N -0.570 108.290 108.800 0.100 0.000 2.402 9 G HA2 -0.015 3.945 3.960 0.000 0.000 0.216 9 G HA3 -0.015 3.945 3.960 0.000 0.000 0.216 9 G C 0.152 175.123 174.900 0.120 0.000 1.162 9 G CA 0.896 46.060 45.100 0.106 0.000 0.777 9 G HN 0.552 nan 8.290 nan 0.000 0.539 10 T N -0.362 114.255 114.554 0.106 0.000 2.912 10 T HA 0.529 4.879 4.350 0.000 0.000 0.299 10 T C -1.740 173.022 174.700 0.103 0.000 1.052 10 T CA -0.425 61.748 62.100 0.123 0.000 0.996 10 T CB 2.554 71.483 68.868 0.100 0.000 1.070 10 T HN 0.013 nan 8.240 nan 0.000 0.465 11 L N 2.795 124.094 121.223 0.127 0.000 2.377 11 L HA 0.565 4.905 4.340 0.000 0.000 0.270 11 L C -0.566 176.385 176.870 0.135 0.000 0.991 11 L CA -0.194 54.682 54.840 0.061 0.000 0.851 11 L CB 1.417 43.431 42.059 -0.075 0.000 1.218 11 L HN 0.615 nan 8.230 nan 0.000 0.420 12 S N 6.246 122.024 115.700 0.130 0.000 2.410 12 S HA 0.761 5.231 4.470 0.000 0.000 0.304 12 S C -0.408 174.288 174.600 0.161 0.000 1.095 12 S CA -0.409 57.906 58.200 0.192 0.000 1.089 12 S CB 0.251 63.578 63.200 0.212 0.000 0.968 12 S HN 0.471 nan 8.310 nan 0.000 0.480 13 L N 1.624 122.983 121.223 0.226 0.000 2.376 13 L HA 0.593 4.933 4.340 0.000 0.000 0.258 13 L C -0.192 176.835 176.870 0.262 0.000 1.013 13 L CA -0.825 54.128 54.840 0.187 0.000 0.822 13 L CB 2.278 44.408 42.059 0.118 0.000 1.388 13 L HN 0.406 nan 8.230 nan 0.000 0.413 14 S N 0.492 116.291 115.700 0.165 0.000 2.608 14 S HA 0.506 4.976 4.470 0.000 0.000 0.291 14 S C -2.537 172.176 174.600 0.188 0.000 1.146 14 S CA -1.221 57.074 58.200 0.158 0.000 1.043 14 S CB 1.578 64.814 63.200 0.059 0.000 1.037 14 S HN 0.324 nan 8.310 nan 0.000 0.520 15 P HA 0.153 nan 4.420 nan 0.000 0.263 15 P C 0.968 178.302 177.300 0.057 0.000 1.175 15 P CA 1.248 64.440 63.100 0.153 0.000 0.761 15 P CB 0.178 31.972 31.700 0.157 0.000 0.794 16 G N 1.683 110.488 108.800 0.008 0.000 2.279 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 16 G C 0.185 175.063 174.900 -0.037 0.000 1.015 16 G CA -0.350 44.741 45.100 -0.015 0.000 0.621 16 G HN 0.540 nan 8.290 nan 0.000 0.506 17 E N 0.607 120.788 120.200 -0.032 0.000 2.392 17 E HA 0.422 4.772 4.350 0.000 0.000 0.256 17 E C 0.534 177.073 176.600 -0.101 0.000 1.145 17 E CA -0.575 55.794 56.400 -0.052 0.000 0.929 17 E CB 0.737 30.420 29.700 -0.028 0.000 0.998 17 E HN 0.343 nan 8.360 nan 0.000 0.442 18 R N 0.611 121.044 120.500 -0.111 0.000 2.297 18 R HA 0.416 4.756 4.340 0.000 0.000 0.308 18 R C -1.300 174.881 176.300 -0.199 0.000 1.029 18 R CA -0.243 55.766 56.100 -0.153 0.000 0.929 18 R CB 0.862 31.086 30.300 -0.126 0.000 1.046 18 R HN 0.474 nan 8.270 nan 0.000 0.461 19 A N 3.224 125.882 122.820 -0.270 0.000 2.318 19 A HA 0.476 4.796 4.320 0.000 0.000 0.324 19 A C -0.918 176.401 177.584 -0.443 0.000 1.170 19 A CA -0.507 51.286 52.037 -0.406 0.000 0.810 19 A CB 1.699 20.427 19.000 -0.452 0.000 1.198 19 A HN 0.695 nan 8.150 nan 0.000 0.484 20 T N 2.916 117.160 114.554 -0.517 0.000 2.847 20 T HA 0.542 4.892 4.350 0.000 0.000 0.291 20 T C -1.035 173.401 174.700 -0.439 0.000 0.998 20 T CA 0.069 61.953 62.100 -0.359 0.000 0.967 20 T CB -0.019 68.729 68.868 -0.200 0.000 0.954 20 T HN 0.360 nan 8.240 nan 0.000 0.441 21 F N 1.560 121.396 119.950 -0.191 0.000 2.421 21 F HA 0.612 5.139 4.527 0.000 0.000 0.337 21 F C 0.948 176.778 175.800 0.049 0.000 1.105 21 F CA -0.762 57.188 58.000 -0.082 0.000 1.049 21 F CB 1.554 40.454 39.000 -0.168 0.000 1.139 21 F HN 0.345 nan 8.300 nan 0.000 0.479 22 S N 1.476 117.390 115.700 0.357 0.000 2.537 22 S HA 0.629 5.099 4.470 0.000 0.000 0.301 22 S C -1.248 173.635 174.600 0.472 0.000 1.092 22 S CA -0.705 57.709 58.200 0.357 0.000 1.048 22 S CB 1.810 65.128 63.200 0.196 0.000 1.053 22 S HN 0.797 nan 8.310 nan 0.000 0.501 23 c N 3.789 122.661 118.600 0.453 0.000 2.505 23 c HA 0.641 5.211 4.570 0.000 0.000 0.342 23 c C -0.553 173.702 174.090 0.275 0.000 1.121 23 c CA -0.630 55.898 56.329 0.331 0.000 1.306 23 c CB 0.231 42.874 42.510 0.221 0.000 1.897 23 c HN 1.041 nan 8.230 nan 0.000 0.446 24 R N 4.165 124.782 120.500 0.194 0.000 2.393 24 R HA 0.664 5.005 4.340 0.000 0.000 0.310 24 R C -0.444 175.949 176.300 0.154 0.000 0.968 24 R CA 0.056 56.252 56.100 0.160 0.000 0.867 24 R CB 1.643 32.011 30.300 0.112 0.000 1.124 24 R HN 0.781 nan 8.270 nan 0.000 0.450 25 S N 1.213 117.019 115.700 0.176 0.000 2.565 25 S HA 0.150 4.620 4.470 0.000 0.000 0.290 25 S C 1.075 175.763 174.600 0.147 0.000 1.150 25 S CA -0.424 57.873 58.200 0.163 0.000 1.058 25 S CB 1.565 64.893 63.200 0.212 0.000 1.032 25 S HN 0.750 nan 8.310 nan 0.000 0.510 26 S N 2.833 118.640 115.700 0.178 0.000 2.436 26 S HA 0.041 4.511 4.470 0.000 0.000 0.228 26 S C 0.789 175.482 174.600 0.155 0.000 1.014 26 S CA 0.773 59.082 58.200 0.181 0.000 0.950 26 S CB -0.460 62.890 63.200 0.250 0.000 0.784 26 S HN 0.827 nan 8.310 nan 0.000 0.504 27 H N 0.650 119.737 119.070 0.028 0.000 4.873 27 H HA 0.636 5.192 4.556 0.000 0.000 0.150 27 H C -0.283 175.069 175.328 0.041 0.000 1.395 27 H CA -0.586 55.474 56.048 0.020 0.000 0.838 27 H CB 0.246 30.007 29.762 -0.001 0.000 1.471 27 H HN 0.145 nan 8.280 nan 0.000 0.374 28 I N 1.507 122.181 120.570 0.175 0.000 2.743 28 I HA 0.177 4.347 4.170 0.000 0.000 0.268 28 I C 0.445 176.619 176.117 0.096 0.000 1.441 28 I CA -0.093 61.270 61.300 0.104 0.000 0.912 28 I CB 0.690 38.730 38.000 0.067 0.000 1.410 28 I HN 0.435 nan 8.210 nan 0.000 0.540 29 R N 1.221 121.750 120.500 0.048 0.000 2.152 29 R HA -0.102 4.238 4.340 0.000 0.000 0.232 29 R C 2.008 178.314 176.300 0.010 0.000 1.117 29 R CA 1.600 57.722 56.100 0.036 0.000 0.981 29 R CB 0.057 30.369 30.300 0.020 0.000 0.870 29 R HN 0.624 nan 8.270 nan 0.000 0.451 30 S N 0.502 116.183 115.700 -0.033 0.000 2.481 30 S HA -0.053 4.417 4.470 0.000 0.000 0.231 30 S C 0.826 175.382 174.600 -0.073 0.000 0.996 30 S CA 0.235 58.397 58.200 -0.063 0.000 0.942 30 S CB -0.051 63.078 63.200 -0.118 0.000 0.768 30 S HN 0.308 nan 8.310 nan 0.000 0.520 31 R N -0.051 120.407 120.500 -0.070 0.000 3.951 31 R HA -0.120 4.220 4.340 0.000 0.000 0.352 31 R C -0.724 175.449 176.300 -0.211 0.000 1.178 31 R CA 0.908 56.967 56.100 -0.069 0.000 0.949 31 R CB -2.041 28.267 30.300 0.012 0.000 1.452 31 R HN 0.528 nan 8.270 nan 0.000 0.540 32 R N 1.481 121.746 120.500 -0.391 0.000 3.268 32 R HA 0.246 4.586 4.340 0.000 0.000 0.217 32 R C -0.294 175.395 176.300 -1.018 0.000 1.568 32 R CA 0.066 55.662 56.100 -0.840 0.000 1.322 32 R CB 0.586 30.259 30.300 -1.045 0.000 1.280 32 R HN -0.103 nan 8.270 nan 0.000 0.667 33 V N 1.148 120.736 119.914 -0.543 0.000 2.588 33 V HA 0.688 4.808 4.120 0.000 0.000 0.304 33 V C -0.228 175.825 176.094 -0.068 0.000 1.042 33 V CA -0.904 61.127 62.300 -0.450 0.000 0.877 33 V CB 1.849 33.191 31.823 -0.802 0.000 0.996 33 V HN 0.622 nan 8.190 nan 0.000 0.425 34 A N 3.530 126.305 122.820 -0.076 0.000 2.469 34 A HA 0.951 5.271 4.320 0.000 0.000 0.299 34 A C -2.009 175.324 177.584 -0.418 0.000 1.098 34 A CA -0.596 51.362 52.037 -0.132 0.000 0.737 34 A CB 1.446 20.329 19.000 -0.195 0.000 1.312 34 A HN 0.775 nan 8.150 nan 0.000 0.414 35 W N -0.143 120.949 121.300 -0.347 0.000 2.702 35 W HA 0.684 5.344 4.660 0.000 0.000 0.331 35 W C -1.235 175.060 176.519 -0.373 0.000 1.049 35 W CA 0.091 57.319 57.345 -0.195 0.000 1.230 35 W CB 1.628 31.067 29.460 -0.035 0.000 1.408 35 W HN 0.618 nan 8.180 nan 0.000 0.492 36 Y N 0.938 121.488 120.300 0.416 0.000 2.536 36 Y HA 0.408 4.958 4.550 0.000 0.000 0.347 36 Y C -0.083 175.966 175.900 0.249 0.000 1.000 36 Y CA -1.393 56.877 58.100 0.284 0.000 1.051 36 Y CB 2.113 40.709 38.460 0.226 0.000 1.259 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.698 122.639 119.800 0.236 0.000 2.316 37 Q HA 0.332 4.672 4.340 0.000 0.000 0.264 37 Q C -1.781 174.266 176.000 0.079 0.000 0.987 37 Q CA -0.637 55.093 55.803 -0.122 0.000 0.852 37 Q CB 1.358 29.990 28.738 -0.177 0.000 1.287 37 Q HN 0.933 nan 8.270 nan 0.000 0.448 38 H N 3.785 122.799 119.070 -0.093 0.000 2.924 38 H HA 0.358 4.914 4.556 0.000 0.000 0.333 38 H C -1.246 174.080 175.328 -0.003 0.000 0.979 38 H CA -0.689 55.369 56.048 0.017 0.000 1.326 38 H CB 1.143 30.995 29.762 0.150 0.000 1.600 38 H HN 0.544 nan 8.280 nan 0.000 0.520 39 K N 6.000 126.339 120.400 -0.102 0.000 2.183 39 K HA 0.279 4.599 4.320 0.000 0.000 0.274 39 K C -2.658 173.752 176.600 -0.316 0.000 1.009 39 K CA -1.940 54.255 56.287 -0.153 0.000 0.888 39 K CB 1.599 34.079 32.500 -0.032 0.000 1.078 39 K HN 0.411 nan 8.250 nan 0.000 0.459 40 P HA -0.118 nan 4.420 nan 0.000 0.260 40 P C 0.632 177.860 177.300 -0.119 0.000 1.172 40 P CA 1.130 64.092 63.100 -0.230 0.000 0.760 40 P CB 0.399 32.036 31.700 -0.106 0.000 0.773 41 G N 1.851 110.606 108.800 -0.074 0.000 2.176 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 41 G C -0.028 174.885 174.900 0.021 0.000 0.979 41 G CA -0.208 44.886 45.100 -0.009 0.000 0.641 41 G HN 0.582 nan 8.290 nan 0.000 0.530 42 Q N -0.326 119.499 119.800 0.041 0.000 2.399 42 Q HA 0.737 5.078 4.340 0.000 0.000 0.276 42 Q C 0.147 176.241 176.000 0.157 0.000 1.098 42 Q CA -0.483 55.365 55.803 0.075 0.000 0.827 42 Q CB 2.004 30.774 28.738 0.052 0.000 1.386 42 Q HN 0.778 nan 8.270 nan 0.000 0.443 43 A N 2.037 124.908 122.820 0.085 0.000 2.477 43 A HA 0.369 4.689 4.320 0.000 0.000 0.246 43 A C -2.162 175.456 177.584 0.057 0.000 1.078 43 A CA -0.781 51.278 52.037 0.038 0.000 0.770 43 A CB -0.551 18.449 19.000 0.000 0.000 1.011 43 A HN 0.364 nan 8.150 nan 0.000 0.494 44 P HA 0.252 nan 4.420 nan 0.000 0.270 44 P C -0.256 177.066 177.300 0.036 0.000 1.223 44 P CA -0.011 63.054 63.100 -0.057 0.000 0.785 44 P CB 0.430 31.932 31.700 -0.330 0.000 0.923 45 R N 1.915 122.485 120.500 0.118 0.000 2.621 45 R HA 0.466 4.806 4.340 0.000 0.000 0.292 45 R C -1.125 175.309 176.300 0.224 0.000 0.969 45 R CA -1.057 55.117 56.100 0.123 0.000 0.887 45 R CB 0.788 31.123 30.300 0.057 0.000 1.180 45 R HN 0.318 nan 8.270 nan 0.000 0.450 46 L N 5.028 126.376 121.223 0.208 0.000 2.410 46 L HA 0.122 4.462 4.340 0.000 0.000 0.273 46 L C -0.130 176.754 176.870 0.023 0.000 1.152 46 L CA 0.608 55.531 54.840 0.138 0.000 0.855 46 L CB 1.575 43.690 42.059 0.095 0.000 1.129 46 L HN 0.651 nan 8.230 nan 0.000 0.463 47 V N 5.083 124.985 119.914 -0.020 0.000 2.806 47 V HA 0.295 4.415 4.120 0.000 0.000 0.239 47 V C 0.406 176.501 176.094 0.001 0.000 1.113 47 V CA 0.292 62.568 62.300 -0.040 0.000 1.137 47 V CB 0.387 32.217 31.823 0.012 0.000 0.865 47 V HN 0.580 nan 8.190 nan 0.000 0.482 48 I N 1.269 121.868 120.570 0.047 0.000 2.686 48 I HA 0.487 4.657 4.170 0.000 0.000 0.295 48 I C -1.061 175.104 176.117 0.080 0.000 1.114 48 I CA -0.347 60.995 61.300 0.070 0.000 1.038 48 I CB 1.980 40.085 38.000 0.175 0.000 1.238 48 I HN 0.443 nan 8.210 nan 0.000 0.420 49 H N 1.495 120.583 119.070 0.030 0.000 2.895 49 H HA 0.489 5.045 4.556 0.000 0.000 0.373 49 H C 0.434 175.825 175.328 0.105 0.000 1.174 49 H CA -0.391 55.680 56.048 0.040 0.000 1.144 49 H CB 2.120 31.860 29.762 -0.038 0.000 1.793 49 H HN 0.791 nan 8.280 nan 0.000 0.551 50 G N 0.867 109.819 108.800 0.253 0.000 2.249 50 G HA2 -0.296 3.665 3.960 0.000 0.000 0.273 50 G HA3 -0.296 3.665 3.960 0.000 0.000 0.273 50 G C 0.771 175.696 174.900 0.042 0.000 1.036 50 G CA 0.927 46.104 45.100 0.129 0.000 0.824 50 G HN 1.236 nan 8.290 nan 0.000 0.504 51 V N -2.133 117.810 119.914 0.048 0.000 0.449 51 V HA -0.398 3.722 4.120 0.000 0.000 0.092 51 V C 2.279 178.460 176.094 0.145 0.000 2.531 51 V CA 3.581 65.949 62.300 0.114 0.000 3.708 51 V CB -1.862 30.058 31.823 0.162 0.000 0.981 51 V HN 2.189 nan 8.190 nan 0.000 1.031 52 S N -1.345 114.387 115.700 0.053 0.000 2.847 52 S HA 0.314 4.784 4.470 0.000 0.000 0.254 52 S C -0.052 174.511 174.600 -0.061 0.000 1.039 52 S CA 0.280 58.493 58.200 0.022 0.000 1.113 52 S CB -0.026 63.196 63.200 0.038 0.000 1.092 52 S HN 0.766 nan 8.310 nan 0.000 0.620 53 N N 2.292 120.878 118.700 -0.189 0.000 2.408 53 N HA 0.308 5.048 4.740 0.000 0.000 0.257 53 N C -0.540 174.778 175.510 -0.319 0.000 1.064 53 N CA -0.472 52.380 53.050 -0.331 0.000 0.952 53 N CB 0.670 38.759 38.487 -0.665 0.000 1.093 53 N HN 0.191 nan 8.380 nan 0.000 0.490 54 R N 1.728 122.155 120.500 -0.122 0.000 2.442 54 R HA 0.264 4.604 4.340 0.000 0.000 0.291 54 R C 0.167 176.482 176.300 0.026 0.000 1.069 54 R CA -0.377 55.702 56.100 -0.035 0.000 1.022 54 R CB 0.597 30.900 30.300 0.004 0.000 0.976 54 R HN 0.541 nan 8.270 nan 0.000 0.443 55 A N 2.420 125.283 122.820 0.072 0.000 2.406 55 A HA 0.125 4.445 4.320 0.000 0.000 0.243 55 A C 0.239 177.857 177.584 0.057 0.000 1.082 55 A CA -0.376 51.738 52.037 0.128 0.000 0.786 55 A CB 0.334 19.387 19.000 0.088 0.000 1.029 55 A HN 0.835 nan 8.150 nan 0.000 0.495 56 S N 0.564 116.296 115.700 0.054 0.000 2.552 56 S HA 0.410 4.880 4.470 0.000 0.000 0.289 56 S C 1.207 175.812 174.600 0.008 0.000 1.304 56 S CA 0.216 58.433 58.200 0.028 0.000 1.063 56 S CB 0.425 63.638 63.200 0.021 0.000 0.848 56 S HN 2.572 nan 8.310 nan 0.000 0.499 57 G N 1.747 110.550 108.800 0.006 0.000 2.179 57 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 57 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 57 G C 0.043 174.931 174.900 -0.020 0.000 0.977 57 G CA 0.113 45.212 45.100 -0.003 0.000 0.641 57 G HN 0.718 nan 8.290 nan 0.000 0.533 58 I N 1.904 122.454 120.570 -0.032 0.000 2.371 58 I HA 0.417 4.587 4.170 0.000 0.000 0.290 58 I C 1.209 177.332 176.117 0.009 0.000 1.028 58 I CA -0.426 60.826 61.300 -0.079 0.000 1.345 58 I CB 1.087 39.010 38.000 -0.129 0.000 1.407 58 I HN 0.196 nan 8.210 nan 0.000 0.501 59 S N 3.890 119.633 115.700 0.072 0.000 2.573 59 S HA -0.008 4.462 4.470 0.000 0.000 0.277 59 S C 0.922 175.636 174.600 0.190 0.000 1.346 59 S CA -0.148 58.145 58.200 0.155 0.000 1.034 59 S CB 0.429 63.765 63.200 0.227 0.000 0.879 59 S HN 0.547 nan 8.310 nan 0.000 0.528 60 D N 1.569 122.039 120.400 0.117 0.000 2.310 60 D HA -0.058 4.582 4.640 0.000 0.000 0.212 60 D C 2.017 178.364 176.300 0.078 0.000 0.965 60 D CA 0.805 54.856 54.000 0.086 0.000 0.879 60 D CB -0.073 40.754 40.800 0.045 0.000 0.921 60 D HN 0.709 nan 8.370 nan 0.000 0.510 61 R N -0.224 120.326 120.500 0.083 0.000 2.241 61 R HA -0.047 4.293 4.340 0.000 0.000 0.224 61 R C -0.053 176.156 176.300 -0.151 0.000 1.101 61 R CA 0.532 56.602 56.100 -0.049 0.000 0.995 61 R CB -0.425 29.811 30.300 -0.108 0.000 0.870 61 R HN 0.035 nan 8.270 nan 0.000 0.463 62 F N 1.598 121.520 119.950 -0.046 0.000 2.404 62 F HA 0.361 4.888 4.527 0.000 0.000 0.339 62 F C 0.242 175.997 175.800 -0.075 0.000 1.105 62 F CA -0.420 57.538 58.000 -0.071 0.000 1.087 62 F CB 1.898 40.867 39.000 -0.053 0.000 1.143 62 F HN 0.074 nan 8.300 nan 0.000 0.491 63 S N 1.399 117.128 115.700 0.049 0.000 2.566 63 S HA 0.777 5.247 4.470 0.000 0.000 0.273 63 S C -0.824 173.744 174.600 -0.054 0.000 1.157 63 S CA -0.836 57.365 58.200 0.003 0.000 0.938 63 S CB 1.284 64.474 63.200 -0.017 0.000 1.087 63 S HN 0.956 nan 8.310 nan 0.000 0.474 64 G N 1.174 109.958 108.800 -0.027 0.000 2.400 64 G HA2 0.746 4.707 3.960 0.000 0.000 0.333 64 G HA3 0.746 4.707 3.960 0.000 0.000 0.333 64 G C -0.342 174.598 174.900 0.068 0.000 1.143 64 G CA -0.325 44.765 45.100 -0.016 0.000 0.914 64 G HN 1.646 nan 8.290 nan 0.000 0.480 65 S N -0.342 115.436 115.700 0.130 0.000 2.752 65 S HA 0.959 5.430 4.470 0.000 0.000 0.284 65 S C 0.025 174.765 174.600 0.234 0.000 1.189 65 S CA 0.045 58.331 58.200 0.143 0.000 0.835 65 S CB 1.525 64.760 63.200 0.059 0.000 1.192 65 S HN 2.566 nan 8.310 nan 0.000 0.506 66 G N -0.238 108.633 108.800 0.119 0.000 2.384 66 G HA2 0.471 4.431 3.960 0.000 0.000 0.668 66 G HA3 0.471 4.431 3.960 0.000 0.000 0.668 66 G C -0.527 174.295 174.900 -0.130 0.000 1.280 66 G CA 0.290 45.362 45.100 -0.046 0.000 0.992 66 G HN 2.524 nan 8.290 nan 0.000 0.512 67 S N -1.923 113.443 115.700 -0.558 0.000 2.633 67 S HA 0.835 5.305 4.470 0.000 0.000 0.271 67 S C 1.259 175.569 174.600 -0.483 0.000 1.112 67 S CA 0.693 58.691 58.200 -0.336 0.000 0.828 67 S CB 1.056 64.202 63.200 -0.090 0.000 1.086 67 S HN 3.143 nan 8.310 nan 0.000 0.461 68 G N 1.513 110.220 108.800 -0.154 0.000 2.815 68 G HA2 -0.341 3.619 3.960 0.000 0.000 0.326 68 G HA3 -0.341 3.619 3.960 0.000 0.000 0.326 68 G C 0.802 175.661 174.900 -0.069 0.000 1.191 68 G CA 1.246 46.296 45.100 -0.083 0.000 0.965 68 G HN 1.784 nan 8.290 nan 0.000 0.564 69 T N 1.282 115.739 114.554 -0.161 0.000 3.003 69 T HA 0.318 4.668 4.350 0.000 0.000 0.261 69 T C -0.284 174.339 174.700 -0.128 0.000 1.003 69 T CA 0.650 62.722 62.100 -0.045 0.000 0.917 69 T CB 0.319 69.186 68.868 -0.002 0.000 1.084 69 T HN 0.506 nan 8.240 nan 0.000 0.522 70 D N 1.135 121.294 120.400 -0.401 0.000 2.425 70 D HA 0.454 5.094 4.640 0.000 0.000 0.240 70 D C -1.180 174.789 176.300 -0.552 0.000 1.080 70 D CA -0.239 53.589 54.000 -0.286 0.000 0.836 70 D CB 1.471 42.184 40.800 -0.146 0.000 1.125 70 D HN 0.138 nan 8.370 nan 0.000 0.525 71 F N 0.323 120.374 119.950 0.167 0.000 2.546 71 F HA 0.464 4.991 4.527 0.000 0.000 0.320 71 F C 0.642 176.675 175.800 0.387 0.000 1.076 71 F CA -0.472 57.683 58.000 0.259 0.000 0.928 71 F CB 2.385 41.547 39.000 0.271 0.000 1.189 71 F HN -0.072 nan 8.300 nan 0.000 0.465 72 T N 3.061 117.906 114.554 0.485 0.000 2.912 72 T HA 0.570 4.920 4.350 0.000 0.000 0.299 72 T C -1.814 172.801 174.700 -0.142 0.000 1.052 72 T CA -0.515 61.720 62.100 0.225 0.000 0.996 72 T CB 1.964 70.883 68.868 0.086 0.000 1.070 72 T HN 0.416 nan 8.240 nan 0.000 0.465 73 L N 2.675 123.552 121.223 -0.576 0.000 2.333 73 L HA 0.783 5.123 4.340 0.000 0.000 0.280 73 L C -0.681 176.025 176.870 -0.272 0.000 1.004 73 L CA 0.152 54.509 54.840 -0.805 0.000 0.820 73 L CB 1.659 42.728 42.059 -1.650 0.000 1.247 73 L HN 0.677 nan 8.230 nan 0.000 0.416 74 T N 6.187 120.613 114.554 -0.214 0.000 2.861 74 T HA 0.629 4.979 4.350 0.000 0.000 0.287 74 T C -0.449 174.096 174.700 -0.259 0.000 1.003 74 T CA -0.208 61.785 62.100 -0.179 0.000 0.977 74 T CB 1.250 70.030 68.868 -0.146 0.000 0.996 74 T HN 0.436 nan 8.240 nan 0.000 0.448 75 I N 3.074 123.444 120.570 -0.334 0.000 2.382 75 I HA 0.206 4.376 4.170 0.000 0.000 0.285 75 I C 1.882 177.795 176.117 -0.340 0.000 1.007 75 I CA -0.758 60.223 61.300 -0.531 0.000 1.142 75 I CB 1.878 39.471 38.000 -0.678 0.000 1.289 75 I HN 0.833 nan 8.210 nan 0.000 0.453 76 T N 3.258 117.649 114.554 -0.271 0.000 2.652 76 T HA -0.158 4.193 4.350 0.000 0.000 0.267 76 T C 0.863 175.464 174.700 -0.164 0.000 1.039 76 T CA 0.936 62.929 62.100 -0.177 0.000 1.153 76 T CB -0.112 68.681 68.868 -0.125 0.000 0.863 76 T HN 0.692 nan 8.240 nan 0.000 0.428 77 R N 0.704 121.098 120.500 -0.177 0.000 2.468 77 R HA 0.671 5.011 4.340 0.000 0.000 0.302 77 R C -1.490 174.707 176.300 -0.171 0.000 1.041 77 R CA -0.839 55.179 56.100 -0.137 0.000 0.899 77 R CB 1.493 31.742 30.300 -0.085 0.000 1.167 77 R HN 0.053 nan 8.270 nan 0.000 0.483 78 V N 3.509 123.313 119.914 -0.182 0.000 2.540 78 V HA 0.016 4.136 4.120 0.000 0.000 0.297 78 V C 0.393 176.394 176.094 -0.155 0.000 1.024 78 V CA 0.480 62.639 62.300 -0.235 0.000 1.105 78 V CB 0.622 32.283 31.823 -0.270 0.000 0.938 78 V HN 0.710 nan 8.190 nan 0.000 0.482 79 E N 7.660 127.768 120.200 -0.153 0.000 2.212 79 E HA 0.339 4.689 4.350 0.000 0.000 0.270 79 E C -1.615 174.975 176.600 -0.017 0.000 0.956 79 E CA -2.162 54.219 56.400 -0.032 0.000 0.825 79 E CB 1.529 31.241 29.700 0.021 0.000 1.167 79 E HN 0.326 nan 8.360 nan 0.000 0.400 80 P HA -0.227 nan 4.420 nan 0.000 0.217 80 P C 0.823 178.314 177.300 0.319 0.000 1.148 80 P CA 1.469 64.800 63.100 0.385 0.000 0.828 80 P CB 0.243 32.096 31.700 0.256 0.000 0.783 81 E N -0.310 119.990 120.200 0.167 0.000 2.418 81 E HA -0.137 4.214 4.350 0.000 0.000 0.197 81 E C 0.825 177.518 176.600 0.156 0.000 1.026 81 E CA 0.632 57.123 56.400 0.151 0.000 0.862 81 E CB -0.662 29.109 29.700 0.117 0.000 0.799 81 E HN 0.191 nan 8.360 nan 0.000 0.518 82 D N 0.556 121.007 120.400 0.085 0.000 2.333 82 D HA 0.035 4.675 4.640 0.000 0.000 0.208 82 D C -0.166 176.209 176.300 0.125 0.000 0.984 82 D CA 0.159 54.240 54.000 0.135 0.000 0.873 82 D CB -0.159 40.659 40.800 0.030 0.000 0.935 82 D HN 0.143 nan 8.370 nan 0.000 0.521 83 F N 1.094 121.184 119.950 0.233 0.000 2.578 83 F HA 0.309 4.836 4.527 0.000 0.000 0.381 83 F C 1.132 177.036 175.800 0.172 0.000 1.069 83 F CA -0.089 58.041 58.000 0.217 0.000 1.231 83 F CB 0.551 39.632 39.000 0.135 0.000 1.086 83 F HN -0.105 nan 8.300 nan 0.000 0.564 84 A N 3.103 126.142 122.820 0.366 0.000 4.928 84 A HA 0.766 5.086 4.320 0.000 0.000 0.242 84 A C -1.882 175.788 177.584 0.143 0.000 0.976 84 A CA -0.820 51.300 52.037 0.138 0.000 0.612 84 A CB 0.747 19.673 19.000 -0.124 0.000 1.867 84 A HN 0.506 nan 8.150 nan 0.000 0.907 85 L N 0.176 121.339 121.223 -0.098 0.000 2.365 85 L HA 0.656 4.996 4.340 0.000 0.000 0.273 85 L C -1.756 174.914 176.870 -0.333 0.000 1.000 85 L CA -0.457 54.331 54.840 -0.088 0.000 0.819 85 L CB 1.887 43.958 42.059 0.020 0.000 1.284 85 L HN 0.700 nan 8.230 nan 0.000 0.418 86 Y N 1.852 122.082 120.300 -0.117 0.000 2.391 86 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 86 Y C -0.900 174.951 175.900 -0.081 0.000 0.965 86 Y CA -0.591 57.469 58.100 -0.067 0.000 1.067 86 Y CB 1.796 39.984 38.460 -0.452 0.000 1.199 86 Y HN 0.291 nan 8.280 nan 0.000 0.450 87 Y N 1.599 122.146 120.300 0.412 0.000 2.462 87 Y HA 0.595 5.145 4.550 0.000 0.000 0.346 87 Y C -0.022 175.983 175.900 0.176 0.000 0.976 87 Y CA -1.366 56.932 58.100 0.330 0.000 1.044 87 Y CB 1.542 40.209 38.460 0.345 0.000 1.230 87 Y HN 0.732 nan 8.280 nan 0.000 0.455 88 c N 1.468 120.051 118.600 -0.028 0.000 2.399 88 c HA 0.878 5.448 4.570 0.000 0.000 0.348 88 c C -0.676 173.300 174.090 -0.189 0.000 1.183 88 c CA -0.589 55.364 56.329 -0.626 0.000 2.023 88 c CB 1.367 43.121 42.510 -1.260 0.000 2.361 88 c HN 0.914 nan 8.230 nan 0.000 0.521 89 Q N 0.973 120.596 119.800 -0.295 0.000 2.435 89 Q HA 0.629 4.969 4.340 0.000 0.000 0.282 89 Q C -1.473 174.352 176.000 -0.292 0.000 1.020 89 Q CA -0.472 55.156 55.803 -0.291 0.000 0.820 89 Q CB 2.577 31.060 28.738 -0.425 0.000 1.436 89 Q HN 1.162 nan 8.270 nan 0.000 0.395 90 V N 0.434 120.151 119.914 -0.328 0.000 2.630 90 V HA 0.829 4.950 4.120 0.000 0.000 0.305 90 V C -1.074 174.800 176.094 -0.367 0.000 1.046 90 V CA -0.413 61.643 62.300 -0.408 0.000 0.934 90 V CB 0.833 32.424 31.823 -0.385 0.000 1.003 90 V HN 0.771 nan 8.190 nan 0.000 0.451 91 Y N 0.715 120.771 120.300 -0.406 0.000 2.644 91 Y HA 0.995 5.545 4.550 0.000 0.000 0.338 91 Y C 0.151 175.683 175.900 -0.614 0.000 1.119 91 Y CA -0.882 56.865 58.100 -0.588 0.000 1.060 91 Y CB 1.063 39.400 38.460 -0.205 0.000 1.294 91 Y HN 1.741 nan 8.280 nan 0.000 0.472 92 G N 0.012 108.414 108.800 -0.663 0.000 2.733 92 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 92 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 92 G C 0.231 174.920 174.900 -0.351 0.000 1.373 92 G CA 0.134 45.063 45.100 -0.285 0.000 0.838 92 G HN 2.561 nan 8.290 nan 0.000 0.588 93 A N -0.287 122.459 122.820 -0.124 0.000 2.640 93 A HA 0.224 4.545 4.320 0.000 0.000 0.300 93 A C 1.852 179.383 177.584 -0.088 0.000 1.499 93 A CA 2.023 54.009 52.037 -0.085 0.000 0.759 93 A CB -1.659 17.279 19.000 -0.104 0.000 1.048 93 A HN 2.720 nan 8.150 nan 0.000 0.450 94 S N -2.555 113.150 115.700 0.007 0.000 3.476 94 S HA -0.183 4.287 4.470 0.000 0.000 0.309 94 S C 0.286 174.882 174.600 -0.007 0.000 1.222 94 S CA 1.204 59.459 58.200 0.092 0.000 0.922 94 S CB -1.669 61.562 63.200 0.052 0.000 1.023 94 S HN 1.929 nan 8.310 nan 0.000 0.591 95 S N 0.257 115.789 115.700 -0.279 0.000 2.774 95 S HA 0.577 5.047 4.470 0.000 0.000 0.297 95 S C -0.738 173.550 174.600 -0.521 0.000 1.143 95 S CA -0.513 57.518 58.200 -0.282 0.000 1.090 95 S CB 0.690 63.714 63.200 -0.293 0.000 1.019 95 S HN 0.378 nan 8.310 nan 0.000 0.482 96 Y N 1.237 121.484 120.300 -0.089 0.000 2.672 96 Y HA 0.179 4.729 4.550 0.000 0.000 0.272 96 Y C 1.302 177.088 175.900 -0.190 0.000 1.055 96 Y CA -0.808 57.213 58.100 -0.132 0.000 1.151 96 Y CB 0.154 38.577 38.460 -0.061 0.000 1.190 96 Y HN 0.552 nan 8.280 nan 0.000 0.574 97 T N -1.968 112.545 114.554 -0.068 0.000 2.913 97 T HA 0.470 4.820 4.350 0.000 0.000 0.297 97 T C -0.397 174.249 174.700 -0.090 0.000 1.029 97 T CA -0.128 61.977 62.100 0.008 0.000 1.104 97 T CB 0.816 69.687 68.868 0.006 0.000 0.964 97 T HN 0.041 nan 8.240 nan 0.000 0.532 98 F N 0.316 120.280 119.950 0.023 0.000 2.523 98 F HA 0.673 5.200 4.527 0.000 0.000 0.329 98 F C 1.170 177.013 175.800 0.072 0.000 1.061 98 F CA -0.787 57.237 58.000 0.039 0.000 0.967 98 F CB 1.356 40.358 39.000 0.003 0.000 1.218 98 F HN 0.967 nan 8.300 nan 0.000 0.480 99 G N 0.149 109.135 108.800 0.311 0.000 2.580 99 G HA2 0.301 4.261 3.960 0.000 0.000 0.278 99 G HA3 0.301 4.261 3.960 0.000 0.000 0.278 99 G C 0.322 175.424 174.900 0.337 0.000 1.212 99 G CA -0.452 44.792 45.100 0.240 0.000 0.939 99 G HN 0.614 nan 8.290 nan 0.000 0.513 100 Q N -0.235 119.716 119.800 0.252 0.000 2.472 100 Q HA 0.236 4.576 4.340 0.000 0.000 0.208 100 Q C 0.853 177.000 176.000 0.244 0.000 0.958 100 Q CA 0.867 56.824 55.803 0.257 0.000 0.932 100 Q CB -0.473 28.367 28.738 0.170 0.000 1.007 100 Q HN 1.837 nan 8.270 nan 0.000 0.508 101 G N 0.111 108.987 108.800 0.128 0.000 2.690 101 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 101 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 101 G C -0.973 173.902 174.900 -0.042 0.000 1.277 101 G CA -0.276 44.653 45.100 -0.286 0.000 0.799 101 G HN 0.234 nan 8.290 nan 0.000 0.613 102 T N 1.584 116.151 114.554 0.021 0.000 2.841 102 T HA 0.531 4.881 4.350 0.000 0.000 0.285 102 T C 0.138 175.001 174.700 0.272 0.000 0.991 102 T CA -0.613 61.628 62.100 0.236 0.000 0.966 102 T CB 1.685 70.852 68.868 0.499 0.000 0.962 102 T HN 0.706 nan 8.240 nan 0.000 0.438 103 K N 3.331 123.876 120.400 0.242 0.000 2.248 103 K HA 0.393 4.713 4.320 0.000 0.000 0.281 103 K C -0.679 176.144 176.600 0.370 0.000 1.054 103 K CA -0.775 55.672 56.287 0.266 0.000 0.903 103 K CB 0.445 33.061 32.500 0.194 0.000 1.077 103 K HN 0.326 nan 8.250 nan 0.000 0.474 104 L N 5.151 126.670 121.223 0.494 0.000 2.282 104 L HA 0.249 4.589 4.340 0.000 0.000 0.287 104 L C -0.458 176.740 176.870 0.547 0.000 1.075 104 L CA 0.320 55.471 54.840 0.518 0.000 0.839 104 L CB 0.643 43.088 42.059 0.644 0.000 1.219 104 L HN 0.681 nan 8.230 nan 0.000 0.434 105 E N 4.678 125.149 120.200 0.451 0.000 2.202 105 E HA 0.296 4.646 4.350 0.000 0.000 0.272 105 E C -0.776 175.987 176.600 0.271 0.000 0.951 105 E CA -0.998 55.622 56.400 0.366 0.000 0.813 105 E CB 1.218 31.107 29.700 0.315 0.000 1.151 105 E HN 0.620 nan 8.360 nan 0.000 0.398 106 R N 3.626 123.983 120.500 -0.238 0.000 2.267 106 R HA 0.110 4.450 4.340 0.000 0.000 0.319 106 R C -0.207 175.969 176.300 -0.206 0.000 1.067 106 R CA -0.211 55.526 56.100 -0.604 0.000 0.936 106 R CB 0.632 30.175 30.300 -1.262 0.000 1.006 106 R HN 0.354 nan 8.270 nan 0.000 0.452 107 K N 3.973 124.330 120.400 -0.073 0.000 2.218 107 K HA 0.195 4.515 4.320 0.000 0.000 0.276 107 K C -0.556 175.852 176.600 -0.319 0.000 1.022 107 K CA -0.473 55.759 56.287 -0.093 0.000 0.946 107 K CB 0.682 33.228 32.500 0.077 0.000 1.000 107 K HN 0.769 nan 8.250 nan 0.000 0.468 108 R N -0.017 120.109 120.500 -0.623 0.000 2.846 108 R HA 0.334 4.674 4.340 0.000 0.000 0.263 108 R C -0.987 175.132 176.300 -0.303 0.000 1.080 108 R CA -0.998 54.825 56.100 -0.463 0.000 0.961 108 R CB 0.306 30.274 30.300 -0.553 0.000 1.231 108 R HN 0.586 nan 8.270 nan 0.000 0.465 109 T N -0.735 113.738 114.554 -0.134 0.000 2.932 109 T HA 0.215 4.565 4.350 0.000 0.000 0.312 109 T C 0.678 175.446 174.700 0.113 0.000 1.071 109 T CA -0.753 61.349 62.100 0.004 0.000 1.128 109 T CB 0.745 69.619 68.868 0.009 0.000 0.984 109 T HN 0.322 nan 8.240 nan 0.000 0.549 110 V N 2.108 122.144 119.914 0.202 0.000 2.763 110 V HA 0.442 4.562 4.120 0.000 0.000 0.306 110 V C 0.769 177.016 176.094 0.255 0.000 1.059 110 V CA 0.239 62.722 62.300 0.305 0.000 1.138 110 V CB 0.085 32.027 31.823 0.198 0.000 0.940 110 V HN 1.279 nan 8.190 nan 0.000 0.489 111 A N 4.250 127.277 122.820 0.345 0.000 2.375 111 A HA 0.821 5.141 4.320 0.000 0.000 0.295 111 A C -0.099 177.660 177.584 0.291 0.000 1.066 111 A CA -0.169 52.023 52.037 0.258 0.000 0.722 111 A CB 1.290 20.419 19.000 0.214 0.000 1.206 111 A HN 1.334 nan 8.150 nan 0.000 0.435 112 A N 4.043 126.987 122.820 0.206 0.000 2.407 112 A HA 0.715 5.035 4.320 0.000 0.000 0.248 112 A C -2.224 175.398 177.584 0.063 0.000 1.082 112 A CA -1.192 50.935 52.037 0.151 0.000 0.785 112 A CB -0.251 18.814 19.000 0.109 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.223 nan 4.420 nan 0.000 0.278 113 P C -0.634 176.670 177.300 0.006 0.000 1.238 113 P CA -0.239 62.869 63.100 0.013 0.000 0.794 113 P CB 1.132 32.697 31.700 -0.226 0.000 0.955 114 S N 1.032 116.783 115.700 0.086 0.000 2.452 114 S HA 0.314 4.784 4.470 0.000 0.000 0.284 114 S C 0.207 174.771 174.600 -0.060 0.000 1.171 114 S CA -0.541 57.664 58.200 0.009 0.000 1.064 114 S CB 0.366 63.696 63.200 0.217 0.000 0.967 114 S HN 0.194 nan 8.310 nan 0.000 0.484 115 V N 4.615 124.323 119.914 -0.343 0.000 2.483 115 V HA 0.609 4.729 4.120 0.000 0.000 0.295 115 V C -0.814 174.889 176.094 -0.651 0.000 1.035 115 V CA -0.570 61.549 62.300 -0.302 0.000 0.896 115 V CB 0.704 32.386 31.823 -0.235 0.000 0.986 115 V HN 0.749 nan 8.190 nan 0.000 0.447 116 F N 3.970 123.859 119.950 -0.102 0.000 2.569 116 F HA 0.651 5.178 4.527 0.000 0.000 0.312 116 F C -0.290 175.326 175.800 -0.307 0.000 1.109 116 F CA -0.559 57.300 58.000 -0.236 0.000 0.919 116 F CB 1.923 40.745 39.000 -0.296 0.000 1.211 116 F HN 0.325 nan 8.300 nan 0.000 0.446 117 I N 2.817 123.267 120.570 -0.201 0.000 2.474 117 I HA 0.602 4.772 4.170 0.000 0.000 0.294 117 I C -1.714 174.234 176.117 -0.282 0.000 1.005 117 I CA -0.685 60.577 61.300 -0.064 0.000 1.113 117 I CB 1.312 39.422 38.000 0.182 0.000 1.289 117 I HN 0.437 nan 8.210 nan 0.000 0.436 118 F N 7.221 127.292 119.950 0.202 0.000 2.507 118 F HA 0.593 5.120 4.527 0.000 0.000 0.325 118 F C -2.320 173.416 175.800 -0.107 0.000 1.116 118 F CA -2.227 55.782 58.000 0.016 0.000 0.930 118 F CB 1.396 40.415 39.000 0.031 0.000 1.146 118 F HN 0.256 nan 8.300 nan 0.000 0.447 119 P HA 0.285 nan 4.420 nan 0.000 0.278 119 P C -2.588 174.590 177.300 -0.203 0.000 1.266 119 P CA -1.464 61.335 63.100 -0.502 0.000 0.807 119 P CB 0.176 31.312 31.700 -0.941 0.000 1.094 120 P HA 0.055 nan 4.420 nan 0.000 0.274 120 P C -0.374 176.813 177.300 -0.189 0.000 1.231 120 P CA -0.028 62.909 63.100 -0.272 0.000 0.790 120 P CB 0.425 31.824 31.700 -0.502 0.000 0.951 121 S N 0.687 116.305 115.700 -0.137 0.000 2.592 121 S HA 0.116 4.586 4.470 0.000 0.000 0.271 121 S C 0.854 175.409 174.600 -0.075 0.000 1.326 121 S CA -0.439 57.707 58.200 -0.091 0.000 1.024 121 S CB 0.418 63.571 63.200 -0.079 0.000 0.921 121 S HN 0.361 nan 8.310 nan 0.000 0.527 122 D N 0.849 121.225 120.400 -0.040 0.000 2.178 122 D HA -0.112 4.528 4.640 0.000 0.000 0.202 122 D C 1.665 177.950 176.300 -0.025 0.000 0.974 122 D CA 1.183 55.173 54.000 -0.018 0.000 0.841 122 D CB -0.202 40.599 40.800 0.001 0.000 0.953 122 D HN 0.879 nan 8.370 nan 0.000 0.478 123 E N 0.810 120.990 120.200 -0.034 0.000 2.058 123 E HA -0.244 4.106 4.350 0.000 0.000 0.194 123 E C 2.040 178.616 176.600 -0.040 0.000 0.997 123 E CA 1.060 57.441 56.400 -0.033 0.000 0.801 123 E CB 0.072 29.750 29.700 -0.037 0.000 0.746 123 E HN 0.250 nan 8.360 nan 0.000 0.450 124 Q N 0.311 120.076 119.800 -0.058 0.000 2.079 124 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 124 Q C 2.378 178.341 176.000 -0.062 0.000 0.974 124 Q CA 1.115 56.878 55.803 -0.066 0.000 0.840 124 Q CB -0.092 28.591 28.738 -0.093 0.000 0.898 124 Q HN 0.362 nan 8.270 nan 0.000 0.430 125 L N 0.717 121.900 121.223 -0.067 0.000 2.189 125 L HA -0.205 4.135 4.340 0.000 0.000 0.214 125 L C 2.112 178.975 176.870 -0.011 0.000 1.097 125 L CA 1.273 56.089 54.840 -0.041 0.000 0.764 125 L CB -0.293 41.758 42.059 -0.013 0.000 0.900 125 L HN 0.186 nan 8.230 nan 0.000 0.436 126 K N -0.375 120.017 120.400 -0.013 0.000 2.504 126 K HA -0.045 4.275 4.320 0.000 0.000 0.195 126 K C 1.779 178.374 176.600 -0.008 0.000 1.036 126 K CA 1.180 57.464 56.287 -0.005 0.000 0.984 126 K CB 0.015 32.511 32.500 -0.007 0.000 0.788 126 K HN 0.382 nan 8.250 nan 0.000 0.488 127 S N -1.700 113.991 115.700 -0.015 0.000 2.559 127 S HA 0.275 4.745 4.470 0.000 0.000 0.226 127 S C 1.281 175.875 174.600 -0.011 0.000 1.000 127 S CA 0.078 58.269 58.200 -0.014 0.000 0.948 127 S CB 1.025 64.213 63.200 -0.020 0.000 0.870 127 S HN 0.361 nan 8.310 nan 0.000 0.497 128 G N 1.235 110.029 108.800 -0.009 0.000 2.316 128 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 128 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 128 G C 0.215 175.111 174.900 -0.006 0.000 0.999 128 G CA 0.026 45.125 45.100 -0.002 0.000 0.649 128 G HN 1.184 nan 8.290 nan 0.000 0.489 129 T N -1.472 113.066 114.554 -0.027 0.000 2.932 129 T HA 0.884 5.235 4.350 0.000 0.000 0.289 129 T C -0.351 174.295 174.700 -0.089 0.000 1.039 129 T CA 0.288 62.362 62.100 -0.042 0.000 1.024 129 T CB 2.431 71.272 68.868 -0.043 0.000 1.090 129 T HN 1.794 nan 8.240 nan 0.000 0.496 130 A N 1.429 124.174 122.820 -0.124 0.000 2.335 130 A HA 0.708 5.028 4.320 0.000 0.000 0.304 130 A C -0.210 177.239 177.584 -0.226 0.000 1.118 130 A CA -0.812 51.073 52.037 -0.253 0.000 0.757 130 A CB 1.327 20.067 19.000 -0.433 0.000 1.188 130 A HN 0.764 nan 8.150 nan 0.000 0.460 131 S N 1.138 116.708 115.700 -0.216 0.000 2.433 131 S HA 0.537 5.007 4.470 0.000 0.000 0.310 131 S C -0.319 174.189 174.600 -0.153 0.000 1.097 131 S CA -0.443 57.660 58.200 -0.163 0.000 1.103 131 S CB 1.239 64.375 63.200 -0.105 0.000 0.992 131 S HN 0.598 nan 8.310 nan 0.000 0.469 132 V N 4.377 124.194 119.914 -0.162 0.000 2.370 132 V HA 0.475 4.595 4.120 0.000 0.000 0.283 132 V C -0.193 175.974 176.094 0.121 0.000 1.023 132 V CA -0.644 61.643 62.300 -0.022 0.000 0.857 132 V CB 1.458 33.237 31.823 -0.073 0.000 0.985 132 V HN 0.639 nan 8.190 nan 0.000 0.443 133 V N 3.930 124.078 119.914 0.390 0.000 2.513 133 V HA 0.461 4.581 4.120 0.000 0.000 0.299 133 V C -0.176 176.330 176.094 0.686 0.000 1.035 133 V CA -0.484 62.130 62.300 0.523 0.000 0.889 133 V CB 1.861 33.901 31.823 0.361 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.440 134 c N 6.431 125.394 118.600 0.605 0.000 2.408 134 c HA 0.813 5.383 4.570 0.000 0.000 0.321 134 c C -0.686 173.569 174.090 0.275 0.000 1.245 134 c CA -0.585 55.918 56.329 0.291 0.000 1.523 134 c CB 0.662 43.100 42.510 -0.121 0.000 2.178 134 c HN 0.841 nan 8.230 nan 0.000 0.488 135 L N 6.439 127.825 121.223 0.272 0.000 2.341 135 L HA 0.789 5.129 4.340 0.000 0.000 0.278 135 L C -1.358 175.669 176.870 0.261 0.000 1.005 135 L CA -0.180 54.844 54.840 0.307 0.000 0.818 135 L CB 1.446 43.755 42.059 0.417 0.000 1.259 135 L HN 0.573 nan 8.230 nan 0.000 0.418 136 L N 5.036 126.403 121.223 0.240 0.000 2.316 136 L HA 0.510 4.850 4.340 0.000 0.000 0.280 136 L C -0.383 176.725 176.870 0.396 0.000 1.006 136 L CA -0.137 54.834 54.840 0.219 0.000 0.836 136 L CB 1.067 43.161 42.059 0.059 0.000 1.221 136 L HN 0.655 nan 8.230 nan 0.000 0.418 137 N N 2.749 121.665 118.700 0.360 0.000 2.430 137 N HA 0.319 5.059 4.740 0.000 0.000 0.292 137 N C -0.470 175.202 175.510 0.270 0.000 1.051 137 N CA -0.271 52.961 53.050 0.303 0.000 0.917 137 N CB 0.732 39.401 38.487 0.304 0.000 1.164 137 N HN 0.406 nan 8.380 nan 0.000 0.484 138 N N 2.064 120.840 118.700 0.127 0.000 2.637 138 N HA -0.240 4.500 4.740 0.000 0.000 0.287 138 N C -1.312 174.270 175.510 0.121 0.000 1.130 138 N CA 1.049 54.123 53.050 0.040 0.000 0.764 138 N CB -1.303 37.215 38.487 0.053 0.000 0.935 138 N HN 0.467 nan 8.380 nan 0.000 0.558 139 F N -0.894 119.099 119.950 0.071 0.000 2.618 139 F HA 0.849 5.376 4.527 0.000 0.000 0.332 139 F C -0.506 175.439 175.800 0.241 0.000 1.061 139 F CA -1.452 56.566 58.000 0.031 0.000 0.974 139 F CB 1.414 40.242 39.000 -0.288 0.000 1.310 139 F HN 0.082 nan 8.300 nan 0.000 0.491 140 Y N 1.712 122.267 120.300 0.425 0.000 2.474 140 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 140 Y C -3.005 173.193 175.900 0.498 0.000 1.160 140 Y CA -2.112 56.240 58.100 0.421 0.000 1.056 140 Y CB 2.275 40.873 38.460 0.229 0.000 1.330 140 Y HN 0.544 nan 8.280 nan 0.000 0.447 141 P HA 0.165 nan 4.420 nan 0.000 0.286 141 P C 0.140 177.392 177.300 -0.080 0.000 1.293 141 P CA -0.034 62.583 63.100 -0.806 0.000 0.770 141 P CB 1.144 32.465 31.700 -0.632 0.000 1.206 142 R N -0.149 120.127 120.500 -0.373 0.000 2.120 142 R HA -0.147 4.193 4.340 0.000 0.000 0.234 142 R C 0.680 176.993 176.300 0.022 0.000 1.123 142 R CA 0.981 56.836 56.100 -0.408 0.000 0.975 142 R CB -0.518 29.223 30.300 -0.931 0.000 0.866 142 R HN 0.453 nan 8.270 nan 0.000 0.446 143 E N 0.484 120.666 120.200 -0.029 0.000 2.493 143 E HA 0.134 4.484 4.350 0.000 0.000 0.255 143 E C -1.567 175.074 176.600 0.068 0.000 0.999 143 E CA 0.517 56.914 56.400 -0.005 0.000 0.934 143 E CB 0.875 30.539 29.700 -0.061 0.000 0.940 143 E HN 0.364 nan 8.360 nan 0.000 0.473 144 A N 4.704 127.524 122.820 0.000 0.000 2.589 144 A HA 0.568 4.888 4.320 0.000 0.000 0.296 144 A C -1.300 176.232 177.584 -0.086 0.000 1.062 144 A CA -0.890 51.095 52.037 -0.088 0.000 0.686 144 A CB 1.434 20.186 19.000 -0.414 0.000 1.282 144 A HN 0.529 nan 8.150 nan 0.000 0.404 145 K N 1.566 121.908 120.400 -0.098 0.000 2.345 145 K HA 0.695 5.015 4.320 0.000 0.000 0.255 145 K C -1.740 174.794 176.600 -0.109 0.000 0.934 145 K CA -0.445 55.796 56.287 -0.076 0.000 0.801 145 K CB 1.935 34.401 32.500 -0.057 0.000 1.137 145 K HN 0.489 nan 8.250 nan 0.000 0.424 146 V N 3.585 123.441 119.914 -0.097 0.000 2.495 146 V HA 0.304 4.424 4.120 0.000 0.000 0.298 146 V C -0.826 175.186 176.094 -0.137 0.000 1.031 146 V CA -0.700 61.501 62.300 -0.166 0.000 0.871 146 V CB 1.503 33.219 31.823 -0.177 0.000 0.988 146 V HN 0.765 nan 8.190 nan 0.000 0.432 147 Q N 3.548 123.231 119.800 -0.196 0.000 2.325 147 Q HA 0.452 4.792 4.340 0.000 0.000 0.270 147 Q C -1.716 174.198 176.000 -0.143 0.000 1.020 147 Q CA -0.312 55.435 55.803 -0.094 0.000 0.785 147 Q CB 1.403 30.105 28.738 -0.059 0.000 1.259 147 Q HN 0.637 nan 8.270 nan 0.000 0.452 148 W N 3.434 124.736 121.300 0.003 0.000 2.417 148 W HA 0.572 5.232 4.660 0.000 0.000 0.317 148 W C -0.046 176.458 176.519 -0.025 0.000 1.121 148 W CA -0.457 56.893 57.345 0.009 0.000 1.208 148 W CB 1.365 30.848 29.460 0.038 0.000 1.253 148 W HN 0.342 nan 8.180 nan 0.000 0.533 149 K N 2.041 122.576 120.400 0.224 0.000 2.468 149 K HA 0.606 4.926 4.320 0.000 0.000 0.252 149 K C -1.551 175.027 176.600 -0.037 0.000 0.932 149 K CA -0.987 55.332 56.287 0.053 0.000 0.794 149 K CB 2.563 35.053 32.500 -0.017 0.000 1.241 149 K HN 0.139 nan 8.250 nan 0.000 0.428 150 V N 2.979 122.789 119.914 -0.173 0.000 2.407 150 V HA 0.130 4.250 4.120 0.000 0.000 0.291 150 V C -0.421 175.435 176.094 -0.397 0.000 1.018 150 V CA -0.690 61.350 62.300 -0.433 0.000 0.842 150 V CB 1.377 32.900 31.823 -0.501 0.000 0.996 150 V HN 0.879 nan 8.190 nan 0.000 0.426 151 D N 4.134 124.313 120.400 -0.367 0.000 2.701 151 D HA -0.229 4.411 4.640 0.000 0.000 0.235 151 D C 1.032 177.241 176.300 -0.152 0.000 1.155 151 D CA 1.524 55.393 54.000 -0.218 0.000 0.649 151 D CB -0.798 39.910 40.800 -0.153 0.000 1.050 151 D HN 1.016 nan 8.370 nan 0.000 0.425 152 N N -2.341 116.275 118.700 -0.140 0.000 2.936 152 N HA -0.256 4.484 4.740 0.000 0.000 0.236 152 N C -0.224 175.237 175.510 -0.081 0.000 0.930 152 N CA 1.494 54.488 53.050 -0.093 0.000 0.966 152 N CB -0.874 37.571 38.487 -0.070 0.000 1.090 152 N HN 0.544 nan 8.380 nan 0.000 0.592 153 A N 0.768 123.522 122.820 -0.109 0.000 2.309 153 A HA 0.498 4.818 4.320 0.000 0.000 0.290 153 A C 0.393 177.943 177.584 -0.057 0.000 1.206 153 A CA -0.421 51.564 52.037 -0.087 0.000 0.850 153 A CB 0.335 19.262 19.000 -0.122 0.000 1.118 153 A HN 0.448 nan 8.150 nan 0.000 0.523 154 L N 3.032 124.240 121.223 -0.025 0.000 2.462 154 L HA 0.137 4.477 4.340 0.000 0.000 0.272 154 L C -0.171 176.713 176.870 0.023 0.000 1.166 154 L CA -0.258 54.588 54.840 0.009 0.000 0.880 154 L CB 0.494 42.558 42.059 0.008 0.000 1.142 154 L HN 0.634 nan 8.230 nan 0.000 0.473 155 Q N 3.984 123.825 119.800 0.069 0.000 2.267 155 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 155 Q C -0.764 175.282 176.000 0.078 0.000 0.923 155 Q CA -0.064 55.778 55.803 0.066 0.000 0.925 155 Q CB 1.724 30.519 28.738 0.094 0.000 1.195 155 Q HN 0.653 nan 8.270 nan 0.000 0.417 156 S N 0.222 115.949 115.700 0.046 0.000 2.677 156 S HA 0.577 5.047 4.470 0.000 0.000 0.283 156 S C 0.353 174.973 174.600 0.033 0.000 1.159 156 S CA 0.396 58.625 58.200 0.047 0.000 1.001 156 S CB 0.609 63.831 63.200 0.036 0.000 1.032 156 S HN 0.855 nan 8.310 nan 0.000 0.487 157 G N 4.235 113.057 108.800 0.037 0.000 2.195 157 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 157 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 157 G C 0.093 175.001 174.900 0.013 0.000 0.990 157 G CA 0.213 45.328 45.100 0.025 0.000 0.639 157 G HN 1.007 nan 8.290 nan 0.000 0.514 158 N N -0.281 118.419 118.700 0.000 0.000 2.401 158 N HA 0.458 5.198 4.740 0.000 0.000 0.264 158 N C 0.171 175.640 175.510 -0.070 0.000 1.238 158 N CA 0.230 53.261 53.050 -0.031 0.000 0.889 158 N CB 0.848 39.310 38.487 -0.041 0.000 1.196 158 N HN 0.605 nan 8.380 nan 0.000 0.511 159 S N -0.465 115.220 115.700 -0.025 0.000 2.588 159 S HA 0.454 4.925 4.470 0.000 0.000 0.275 159 S C -1.234 173.396 174.600 0.050 0.000 1.130 159 S CA -0.745 57.441 58.200 -0.023 0.000 0.855 159 S CB 2.518 65.732 63.200 0.023 0.000 1.116 159 S HN 0.209 nan 8.310 nan 0.000 0.472 160 Q N 0.383 120.226 119.800 0.072 0.000 2.389 160 Q HA 0.528 4.868 4.340 0.000 0.000 0.277 160 Q C -1.417 174.657 176.000 0.124 0.000 1.082 160 Q CA -0.695 55.158 55.803 0.083 0.000 0.810 160 Q CB 2.726 31.495 28.738 0.052 0.000 1.374 160 Q HN 0.893 nan 8.270 nan 0.000 0.422 161 E N -0.016 120.255 120.200 0.119 0.000 2.369 161 E HA 0.752 5.102 4.350 0.000 0.000 0.270 161 E C -1.369 175.296 176.600 0.108 0.000 0.909 161 E CA -0.805 55.676 56.400 0.135 0.000 0.775 161 E CB 2.415 32.204 29.700 0.148 0.000 1.270 161 E HN 0.319 nan 8.360 nan 0.000 0.445 162 S N 0.823 116.592 115.700 0.115 0.000 2.549 162 S HA 0.571 5.041 4.470 0.000 0.000 0.280 162 S C -1.506 173.166 174.600 0.119 0.000 1.109 162 S CA -0.585 57.675 58.200 0.100 0.000 0.905 162 S CB 1.688 64.938 63.200 0.082 0.000 1.081 162 S HN 0.423 nan 8.310 nan 0.000 0.477 163 V N 3.415 123.397 119.914 0.113 0.000 2.656 163 V HA 0.549 4.670 4.120 0.000 0.000 0.307 163 V C 0.505 176.671 176.094 0.121 0.000 1.051 163 V CA -0.797 61.585 62.300 0.137 0.000 0.893 163 V CB 1.870 33.779 31.823 0.144 0.000 0.999 163 V HN 1.045 nan 8.190 nan 0.000 0.426 164 T N 0.888 115.509 114.554 0.111 0.000 2.813 164 T HA 0.362 4.712 4.350 0.000 0.000 0.297 164 T C 0.042 174.803 174.700 0.102 0.000 1.036 164 T CA -0.602 61.541 62.100 0.071 0.000 1.044 164 T CB 0.892 69.771 68.868 0.017 0.000 0.993 164 T HN 0.578 nan 8.240 nan 0.000 0.535 165 E N 0.758 120.983 120.200 0.042 0.000 2.392 165 E HA 0.069 4.420 4.350 0.000 0.000 0.256 165 E C 0.268 176.788 176.600 -0.133 0.000 1.145 165 E CA -0.277 56.143 56.400 0.034 0.000 0.929 165 E CB 0.517 30.220 29.700 0.004 0.000 0.998 165 E HN 0.763 nan 8.360 nan 0.000 0.442 166 Q N 1.435 121.067 119.800 -0.279 0.000 2.286 166 Q HA -0.091 4.249 4.340 0.000 0.000 0.290 166 Q C -0.631 175.153 176.000 -0.360 0.000 1.049 166 Q CA 0.174 55.569 55.803 -0.679 0.000 0.923 166 Q CB 0.381 28.757 28.738 -0.603 0.000 1.183 166 Q HN 0.327 nan 8.270 nan 0.000 0.383 167 D N 1.511 121.696 120.400 -0.358 0.000 2.450 167 D HA -0.049 4.591 4.640 0.000 0.000 0.247 167 D C 0.866 177.054 176.300 -0.187 0.000 1.162 167 D CA 0.557 54.428 54.000 -0.215 0.000 0.879 167 D CB 0.832 41.521 40.800 -0.186 0.000 1.163 167 D HN 0.600 nan 8.370 nan 0.000 0.472 168 S N 2.789 118.414 115.700 -0.127 0.000 2.474 168 S HA -0.120 4.351 4.470 0.000 0.000 0.235 168 S C 1.479 176.023 174.600 -0.094 0.000 0.997 168 S CA 0.571 58.711 58.200 -0.100 0.000 0.949 168 S CB 0.069 63.237 63.200 -0.053 0.000 0.766 168 S HN 0.362 nan 8.310 nan 0.000 0.517 169 K N 1.600 121.944 120.400 -0.094 0.000 2.214 169 K HA 0.129 4.449 4.320 0.000 0.000 0.201 169 K C 1.176 177.720 176.600 -0.094 0.000 1.049 169 K CA 1.232 57.473 56.287 -0.077 0.000 0.978 169 K CB 0.044 32.510 32.500 -0.058 0.000 0.842 169 K HN 0.601 nan 8.250 nan 0.000 0.474 170 D N -1.855 118.476 120.400 -0.115 0.000 2.469 170 D HA 0.130 4.770 4.640 0.000 0.000 0.215 170 D C -0.465 175.733 176.300 -0.171 0.000 1.154 170 D CA -0.041 53.887 54.000 -0.120 0.000 0.832 170 D CB 0.352 41.101 40.800 -0.084 0.000 1.008 170 D HN -0.108 nan 8.370 nan 0.000 0.506 171 S N -0.610 114.958 115.700 -0.220 0.000 3.521 171 S HA -0.182 4.288 4.470 0.000 0.000 0.328 171 S C 0.572 175.011 174.600 -0.267 0.000 1.165 171 S CA 1.161 59.186 58.200 -0.292 0.000 0.941 171 S CB -2.538 60.453 63.200 -0.347 0.000 0.951 171 S HN 0.860 nan 8.310 nan 0.000 0.539 172 T N -1.534 112.873 114.554 -0.245 0.000 2.923 172 T HA 0.774 5.124 4.350 0.000 0.000 0.281 172 T C -0.354 174.075 174.700 -0.452 0.000 0.995 172 T CA -0.657 61.334 62.100 -0.183 0.000 0.985 172 T CB 1.147 69.959 68.868 -0.094 0.000 1.114 172 T HN 0.158 nan 8.240 nan 0.000 0.548 173 Y N -0.792 119.259 120.300 -0.415 0.000 2.598 173 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 173 Y C 0.441 175.822 175.900 -0.865 0.000 1.038 173 Y CA -0.855 56.881 58.100 -0.606 0.000 1.100 173 Y CB 2.659 40.678 38.460 -0.736 0.000 1.281 173 Y HN 0.773 nan 8.280 nan 0.000 0.488 174 S N 1.608 117.133 115.700 -0.292 0.000 2.569 174 S HA 0.716 5.186 4.470 0.000 0.000 0.280 174 S C -1.788 172.924 174.600 0.188 0.000 1.111 174 S CA -0.754 57.429 58.200 -0.029 0.000 0.887 174 S CB 1.869 65.089 63.200 0.034 0.000 1.095 174 S HN 0.571 nan 8.310 nan 0.000 0.476 175 L N 1.566 123.018 121.223 0.381 0.000 2.409 175 L HA 0.831 5.171 4.340 0.000 0.000 0.262 175 L C -1.007 176.005 176.870 0.236 0.000 0.992 175 L CA -0.177 54.849 54.840 0.310 0.000 0.817 175 L CB 2.136 44.423 42.059 0.380 0.000 1.350 175 L HN 0.673 nan 8.230 nan 0.000 0.411 176 S N 2.104 117.920 115.700 0.194 0.000 2.532 176 S HA 0.646 5.116 4.470 0.000 0.000 0.299 176 S C -1.215 173.510 174.600 0.209 0.000 1.105 176 S CA -0.383 57.936 58.200 0.197 0.000 1.018 176 S CB 1.674 64.971 63.200 0.161 0.000 1.021 176 S HN 0.670 nan 8.310 nan 0.000 0.483 177 S N 3.107 118.973 115.700 0.277 0.000 2.502 177 S HA 0.717 5.187 4.470 0.000 0.000 0.304 177 S C -0.950 173.925 174.600 0.459 0.000 1.097 177 S CA -0.347 58.072 58.200 0.366 0.000 1.045 177 S CB 1.300 64.765 63.200 0.442 0.000 1.019 177 S HN 0.727 nan 8.310 nan 0.000 0.481 178 T N 5.007 119.725 114.554 0.274 0.000 2.786 178 T HA 0.439 4.789 4.350 0.000 0.000 0.283 178 T C -0.863 173.752 174.700 -0.142 0.000 0.992 178 T CA -0.387 61.775 62.100 0.103 0.000 0.954 178 T CB 0.992 69.888 68.868 0.047 0.000 0.934 178 T HN 0.556 nan 8.240 nan 0.000 0.440 179 L N 4.021 124.927 121.223 -0.529 0.000 2.275 179 L HA 0.592 4.932 4.340 0.000 0.000 0.288 179 L C -0.149 176.493 176.870 -0.380 0.000 1.046 179 L CA 0.267 54.654 54.840 -0.756 0.000 0.805 179 L CB 1.075 42.204 42.059 -1.549 0.000 1.193 179 L HN 0.546 nan 8.230 nan 0.000 0.426 180 T N 6.131 120.545 114.554 -0.234 0.000 2.771 180 T HA 0.728 5.078 4.350 0.000 0.000 0.281 180 T C -0.736 173.913 174.700 -0.085 0.000 0.982 180 T CA -0.249 61.769 62.100 -0.136 0.000 0.978 180 T CB 1.019 69.834 68.868 -0.088 0.000 0.930 180 T HN 0.351 nan 8.240 nan 0.000 0.447 181 L N 2.206 123.397 121.223 -0.053 0.000 2.376 181 L HA 0.601 4.941 4.340 0.000 0.000 0.258 181 L C 0.410 177.295 176.870 0.025 0.000 1.013 181 L CA -0.743 54.109 54.840 0.021 0.000 0.822 181 L CB 2.233 44.359 42.059 0.112 0.000 1.388 181 L HN 0.744 nan 8.230 nan 0.000 0.413 182 S N -0.047 115.688 115.700 0.058 0.000 2.603 182 S HA 0.246 4.716 4.470 0.000 0.000 0.268 182 S C 0.966 175.618 174.600 0.086 0.000 1.317 182 S CA -0.249 57.981 58.200 0.050 0.000 1.012 182 S CB 0.890 64.121 63.200 0.052 0.000 0.926 182 S HN 0.705 nan 8.310 nan 0.000 0.539 183 K N 1.017 121.457 120.400 0.066 0.000 2.063 183 K HA -0.149 4.171 4.320 0.000 0.000 0.208 183 K C 2.190 178.874 176.600 0.140 0.000 1.048 183 K CA 1.386 57.734 56.287 0.102 0.000 0.928 183 K CB -0.924 31.613 32.500 0.061 0.000 0.713 183 K HN 0.780 nan 8.250 nan 0.000 0.442 184 A N 1.786 124.660 122.820 0.091 0.000 1.883 184 A HA -0.217 4.103 4.320 0.000 0.000 0.217 184 A C 1.767 179.398 177.584 0.080 0.000 1.186 184 A CA 2.103 54.182 52.037 0.069 0.000 0.624 184 A CB -0.646 18.380 19.000 0.044 0.000 0.822 184 A HN 0.433 nan 8.150 nan 0.000 0.444 185 D N -1.850 118.622 120.400 0.120 0.000 2.117 185 D HA -0.141 4.499 4.640 0.000 0.000 0.198 185 D C 1.709 178.168 176.300 0.266 0.000 0.982 185 D CA 1.532 55.631 54.000 0.165 0.000 0.828 185 D CB -0.462 40.465 40.800 0.212 0.000 0.967 185 D HN 0.588 nan 8.370 nan 0.000 0.464 186 Y N 2.155 122.561 120.300 0.178 0.000 2.128 186 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 186 Y C 1.888 177.920 175.900 0.220 0.000 1.154 186 Y CA 1.706 59.950 58.100 0.240 0.000 1.149 186 Y CB -0.180 38.326 38.460 0.077 0.000 0.976 186 Y HN -0.016 nan 8.280 nan 0.000 0.505 187 E N -0.220 120.003 120.200 0.038 0.000 2.409 187 E HA -0.149 4.201 4.350 0.000 0.000 0.198 187 E C 1.684 178.214 176.600 -0.118 0.000 1.024 187 E CA 0.825 57.179 56.400 -0.077 0.000 0.861 187 E CB -0.080 29.632 29.700 0.021 0.000 0.788 187 E HN 0.514 nan 8.360 nan 0.000 0.521 188 K N -0.173 120.124 120.400 -0.171 0.000 2.426 188 K HA 0.060 4.381 4.320 0.000 0.000 0.193 188 K C 0.026 176.282 176.600 -0.573 0.000 1.028 188 K CA 0.377 56.441 56.287 -0.370 0.000 1.047 188 K CB 0.259 32.472 32.500 -0.478 0.000 0.821 188 K HN 0.178 nan 8.250 nan 0.000 0.513 189 H N -1.292 117.754 119.070 -0.040 0.000 2.797 189 H HA 0.222 4.778 4.556 0.000 0.000 0.372 189 H C 0.551 175.818 175.328 -0.102 0.000 1.168 189 H CA -0.819 55.164 56.048 -0.107 0.000 1.163 189 H CB 2.263 31.902 29.762 -0.204 0.000 1.778 189 H HN -0.228 nan 8.280 nan 0.000 0.551 190 K N 0.749 121.133 120.400 -0.026 0.000 2.216 190 K HA 0.205 4.525 4.320 0.000 0.000 0.207 190 K C -0.371 176.174 176.600 -0.092 0.000 1.041 190 K CA 0.408 56.680 56.287 -0.026 0.000 0.966 190 K CB 0.634 33.118 32.500 -0.025 0.000 0.955 190 K HN 0.296 nan 8.250 nan 0.000 0.468 191 V N 2.863 122.632 119.914 -0.243 0.000 2.385 191 V HA 0.220 4.340 4.120 0.000 0.000 0.269 191 V C -1.113 174.648 176.094 -0.554 0.000 1.043 191 V CA -0.522 61.608 62.300 -0.284 0.000 0.906 191 V CB 0.454 32.169 31.823 -0.179 0.000 0.995 191 V HN 0.151 nan 8.190 nan 0.000 0.467 192 Y N 3.268 123.312 120.300 -0.426 0.000 2.334 192 Y HA 0.725 5.276 4.550 0.000 0.000 0.336 192 Y C 0.395 176.144 175.900 -0.253 0.000 0.960 192 Y CA -0.328 57.536 58.100 -0.393 0.000 1.164 192 Y CB 1.840 39.819 38.460 -0.801 0.000 1.155 192 Y HN 0.736 nan 8.280 nan 0.000 0.478 193 A N 1.933 124.780 122.820 0.044 0.000 2.413 193 A HA 0.730 5.050 4.320 0.000 0.000 0.307 193 A C -1.497 176.067 177.584 -0.033 0.000 1.087 193 A CA -0.729 51.313 52.037 0.009 0.000 0.750 193 A CB 1.311 20.278 19.000 -0.055 0.000 1.296 193 A HN 0.807 nan 8.150 nan 0.000 0.423 194 c N 1.575 120.044 118.600 -0.217 0.000 2.344 194 c HA 0.669 5.239 4.570 0.000 0.000 0.326 194 c C -0.371 173.523 174.090 -0.327 0.000 1.201 194 c CA -0.359 55.656 56.329 -0.524 0.000 1.410 194 c CB -0.331 41.752 42.510 -0.710 0.000 2.070 194 c HN 0.906 nan 8.230 nan 0.000 0.445 195 E N 4.469 124.497 120.200 -0.287 0.000 2.156 195 E HA 0.606 4.956 4.350 0.000 0.000 0.279 195 E C -1.208 175.270 176.600 -0.204 0.000 0.965 195 E CA -0.311 55.972 56.400 -0.195 0.000 0.789 195 E CB 1.457 31.077 29.700 -0.134 0.000 1.098 195 E HN 0.634 nan 8.360 nan 0.000 0.397 196 V N 3.862 123.669 119.914 -0.179 0.000 2.459 196 V HA 0.339 4.459 4.120 0.000 0.000 0.295 196 V C -0.149 175.871 176.094 -0.123 0.000 1.029 196 V CA -0.637 61.559 62.300 -0.173 0.000 0.874 196 V CB 1.951 33.653 31.823 -0.201 0.000 0.985 196 V HN 0.719 nan 8.190 nan 0.000 0.438 197 T N 4.059 118.549 114.554 -0.107 0.000 2.779 197 T HA 0.644 4.994 4.350 0.000 0.000 0.280 197 T C -0.999 173.683 174.700 -0.030 0.000 0.987 197 T CA -0.335 61.725 62.100 -0.068 0.000 0.966 197 T CB 0.786 69.614 68.868 -0.066 0.000 0.933 197 T HN 0.874 nan 8.240 nan 0.000 0.442 198 H N 0.739 119.726 119.070 -0.137 0.000 3.046 198 H HA 0.289 4.845 4.556 0.000 0.000 0.361 198 H C 0.684 175.964 175.328 -0.081 0.000 1.235 198 H CA -0.583 55.380 56.048 -0.141 0.000 1.146 198 H CB 1.717 31.359 29.762 -0.200 0.000 1.859 198 H HN 0.516 nan 8.280 nan 0.000 0.548 199 Q N 2.215 121.582 119.800 -0.722 0.000 2.297 199 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 199 Q C 1.124 176.991 176.000 -0.222 0.000 0.981 199 Q CA 1.717 57.269 55.803 -0.418 0.000 0.876 199 Q CB -0.203 28.286 28.738 -0.416 0.000 0.921 199 Q HN 0.869 nan 8.270 nan 0.000 0.446 200 G N -0.032 108.700 108.800 -0.114 0.000 2.920 200 G HA2 0.157 4.117 3.960 0.000 0.000 0.208 200 G HA3 0.157 4.117 3.960 0.000 0.000 0.208 200 G C 0.116 175.079 174.900 0.104 0.000 1.159 200 G CA -0.184 45.005 45.100 0.147 0.000 0.784 200 G HN 0.166 nan 8.290 nan 0.000 0.535 201 L N 0.658 121.914 121.223 0.055 0.000 2.342 201 L HA 0.344 4.684 4.340 0.000 0.000 0.276 201 L C 1.449 178.312 176.870 -0.011 0.000 0.997 201 L CA -0.929 53.923 54.840 0.020 0.000 0.838 201 L CB 1.930 43.997 42.059 0.013 0.000 1.224 201 L HN 0.189 nan 8.230 nan 0.000 0.416 202 R N 0.466 120.959 120.500 -0.012 0.000 2.357 202 R HA 0.121 4.461 4.340 0.000 0.000 0.202 202 R C -0.225 176.061 176.300 -0.025 0.000 1.047 202 R CA 0.294 56.382 56.100 -0.019 0.000 1.034 202 R CB -0.011 30.281 30.300 -0.014 0.000 0.875 202 R HN 0.450 nan 8.270 nan 0.000 0.473 203 S N 0.646 116.330 115.700 -0.027 0.000 2.562 203 S HA 0.328 4.798 4.470 0.000 0.000 0.274 203 S C -2.758 171.818 174.600 -0.040 0.000 1.160 203 S CA -1.209 56.972 58.200 -0.032 0.000 0.933 203 S CB 2.326 65.507 63.200 -0.030 0.000 1.100 203 S HN -0.026 nan 8.310 nan 0.000 0.468 204 P HA 0.061 nan 4.420 nan 0.000 0.261 204 P C -1.018 176.242 177.300 -0.067 0.000 1.173 204 P CA -0.075 62.990 63.100 -0.060 0.000 0.760 204 P CB 0.299 31.962 31.700 -0.061 0.000 0.783 205 V N 4.504 124.369 119.914 -0.083 0.000 2.407 205 V HA 0.270 4.390 4.120 0.000 0.000 0.278 205 V C 0.465 176.491 176.094 -0.114 0.000 1.037 205 V CA 0.073 62.316 62.300 -0.095 0.000 0.900 205 V CB 1.450 33.209 31.823 -0.106 0.000 0.983 205 V HN 0.509 nan 8.190 nan 0.000 0.459 206 T N 5.725 120.217 114.554 -0.103 0.000 2.797 206 T HA 0.510 4.860 4.350 0.000 0.000 0.279 206 T C -0.412 174.226 174.700 -0.104 0.000 0.991 206 T CA -0.783 61.252 62.100 -0.108 0.000 0.979 206 T CB 1.203 70.019 68.868 -0.086 0.000 0.943 206 T HN 0.406 nan 8.240 nan 0.000 0.444 207 K N 2.273 122.606 120.400 -0.113 0.000 2.324 207 K HA 0.785 5.105 4.320 0.000 0.000 0.253 207 K C -0.491 176.093 176.600 -0.026 0.000 0.932 207 K CA -0.668 55.569 56.287 -0.083 0.000 0.799 207 K CB 2.154 34.581 32.500 -0.122 0.000 1.154 207 K HN 0.861 nan 8.250 nan 0.000 0.425 208 S N 0.866 116.587 115.700 0.036 0.000 2.643 208 S HA 0.807 5.277 4.470 0.000 0.000 0.270 208 S C -1.135 173.587 174.600 0.203 0.000 1.166 208 S CA -0.991 57.256 58.200 0.078 0.000 0.815 208 S CB 1.197 64.387 63.200 -0.017 0.000 1.139 208 S HN 0.488 nan 8.310 nan 0.000 0.472 209 F N -0.829 119.206 119.950 0.140 0.000 2.631 209 F HA 0.808 5.336 4.527 0.000 0.000 0.308 209 F C -1.449 174.463 175.800 0.186 0.000 1.097 209 F CA -1.026 57.057 58.000 0.140 0.000 0.952 209 F CB 0.941 40.027 39.000 0.145 0.000 1.307 209 F HN 0.488 nan 8.300 nan 0.000 0.450 210 N N 2.092 120.981 118.700 0.314 0.000 2.422 210 N HA 0.321 5.061 4.740 0.000 0.000 0.266 210 N C -0.682 175.053 175.510 0.374 0.000 1.007 210 N CA -0.671 52.506 53.050 0.211 0.000 0.941 210 N CB 1.438 40.004 38.487 0.132 0.000 1.115 210 N HN 0.732 nan 8.380 nan 0.000 0.492 211 R N 1.534 122.241 120.500 0.345 0.000 2.697 211 R HA 0.216 4.556 4.340 0.000 0.000 0.265 211 R C 1.111 177.526 176.300 0.191 0.000 1.009 211 R CA 1.332 57.623 56.100 0.318 0.000 1.099 211 R CB -0.021 30.323 30.300 0.073 0.000 0.965 211 R HN 0.765 nan 8.270 nan 0.000 0.428 212 G N 2.681 111.582 108.800 0.169 0.000 3.377 212 G HA2 -0.367 3.594 3.960 0.000 0.000 0.304 212 G HA3 -0.367 3.594 3.960 0.000 0.000 0.304 212 G C -0.539 174.427 174.900 0.109 0.000 1.366 212 G CA 0.344 45.511 45.100 0.111 0.000 1.020 212 G HN 0.816 nan 8.290 nan 0.000 0.621 213 E N 2.409 122.667 120.200 0.096 0.000 2.037 213 E HA 0.287 4.637 4.350 0.000 0.000 0.253 213 E C 0.965 177.631 176.600 0.109 0.000 1.265 213 E CA 0.417 56.868 56.400 0.085 0.000 0.972 213 E CB -1.227 28.514 29.700 0.068 0.000 1.054 213 E HN 1.354 nan 8.360 nan 0.000 0.432 214 C N 0.000 119.359 119.300 0.098 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.078 59.018 0.099 0.000 1.963 214 C CB 0.000 27.789 27.740 0.082 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568