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 1sm3_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSMKL ScVASGFTFS NYWMNWVRQS PEKGLEWVAE DATA SEQUENCE ISNNYATHYA ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTGVGQFXX DATA SEQUENCE AYWGQGTTVT VSSAKTTPPT VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLA SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDAKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.983 176.000 -0.029 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 2 V N 2.480 122.331 119.914 -0.106 0.000 2.872 2 V HA 0.537 4.657 4.120 0.001 0.000 0.307 2 V C 0.492 176.512 176.094 -0.124 0.000 1.072 2 V CA 0.658 62.858 62.300 -0.167 0.000 1.148 2 V CB 1.504 32.928 31.823 -0.666 0.000 0.954 2 V HN 0.961 nan 8.190 nan 0.000 0.490 3 Q N 3.714 123.499 119.800 -0.025 0.000 2.280 3 Q HA 0.490 4.830 4.340 0.001 0.000 0.259 3 Q C -2.065 173.974 176.000 0.065 0.000 0.964 3 Q CA -0.622 55.183 55.803 0.004 0.000 0.844 3 Q CB 1.829 30.577 28.738 0.017 0.000 1.334 3 Q HN 0.719 nan 8.270 nan 0.000 0.423 4 L N 3.024 124.290 121.223 0.071 0.000 2.307 4 L HA 0.559 4.899 4.340 0.001 0.000 0.284 4 L C -0.519 176.400 176.870 0.082 0.000 1.023 4 L CA -0.479 54.419 54.840 0.097 0.000 0.810 4 L CB 1.965 44.093 42.059 0.116 0.000 1.231 4 L HN 0.621 nan 8.230 nan 0.000 0.423 5 Q N 2.590 122.427 119.800 0.062 0.000 2.337 5 Q HA 0.305 4.646 4.340 0.001 0.000 0.260 5 Q C -1.177 174.872 176.000 0.083 0.000 0.982 5 Q CA -0.642 55.203 55.803 0.070 0.000 0.734 5 Q CB 1.930 30.697 28.738 0.048 0.000 1.272 5 Q HN 0.561 nan 8.270 nan 0.000 0.461 6 E N 0.800 121.073 120.200 0.121 0.000 2.369 6 E HA 0.548 4.899 4.350 0.001 0.000 0.255 6 E C -0.830 175.860 176.600 0.149 0.000 1.172 6 E CA -0.088 56.425 56.400 0.190 0.000 0.932 6 E CB 1.460 31.316 29.700 0.260 0.000 1.040 6 E HN 0.409 nan 8.360 nan 0.000 0.454 7 S N -1.402 114.399 115.700 0.167 0.000 2.587 7 S HA 0.576 5.047 4.470 0.001 0.000 0.269 7 S C 0.077 174.714 174.600 0.062 0.000 1.154 7 S CA -0.289 57.968 58.200 0.096 0.000 0.824 7 S CB 1.671 64.921 63.200 0.084 0.000 1.118 7 S HN 0.841 nan 8.310 nan 0.000 0.462 8 G N 0.320 109.131 108.800 0.019 0.000 2.176 8 G HA2 -0.118 3.843 3.960 0.001 0.000 0.232 8 G HA3 -0.118 3.843 3.960 0.001 0.000 0.232 8 G C 0.478 175.340 174.900 -0.062 0.000 0.986 8 G CA 0.076 45.160 45.100 -0.026 0.000 0.643 8 G HN 1.188 nan 8.290 nan 0.000 0.522 9 G N -0.294 108.480 108.800 -0.042 0.000 2.636 9 G HA2 0.724 4.685 3.960 0.001 0.000 0.246 9 G HA3 0.724 4.685 3.960 0.001 0.000 0.246 9 G C 0.546 175.425 174.900 -0.036 0.000 1.216 9 G CA 0.726 45.791 45.100 -0.058 0.000 0.854 9 G HN 1.594 nan 8.290 nan 0.000 0.572 10 G N -1.005 107.775 108.800 -0.032 0.000 2.427 10 G HA2 0.421 4.381 3.960 0.001 0.000 0.306 10 G HA3 0.421 4.381 3.960 0.001 0.000 0.306 10 G C -1.520 173.391 174.900 0.019 0.000 1.280 10 G CA -0.905 44.192 45.100 -0.005 0.000 0.837 10 G HN 0.768 nan 8.290 nan 0.000 0.482 11 L N 0.455 121.704 121.223 0.044 0.000 2.312 11 L HA 0.823 5.164 4.340 0.001 0.000 0.281 11 L C -0.672 176.238 176.870 0.068 0.000 1.070 11 L CA -0.788 54.108 54.840 0.093 0.000 0.805 11 L CB 1.332 43.471 42.059 0.134 0.000 1.174 11 L HN 0.400 nan 8.230 nan 0.000 0.434 12 V N 4.161 124.118 119.914 0.071 0.000 3.012 12 V HA 0.316 4.437 4.120 0.001 0.000 0.307 12 V C -0.690 175.427 176.094 0.038 0.000 1.166 12 V CA -0.634 61.687 62.300 0.036 0.000 0.974 12 V CB 2.677 34.501 31.823 0.002 0.000 1.040 12 V HN 0.769 nan 8.190 nan 0.000 0.428 13 Q N 3.279 123.088 119.800 0.016 0.000 2.260 13 Q HA 0.396 4.736 4.340 0.001 0.000 0.238 13 Q C -2.456 173.544 176.000 -0.000 0.000 0.948 13 Q CA -1.714 54.088 55.803 -0.002 0.000 0.895 13 Q CB 1.332 30.061 28.738 -0.015 0.000 1.218 13 Q HN 0.435 nan 8.270 nan 0.000 0.470 14 P HA -0.080 nan 4.420 nan 0.000 0.264 14 P C 0.375 177.674 177.300 -0.001 0.000 1.183 14 P CA 1.223 64.324 63.100 0.002 0.000 0.763 14 P CB 0.320 32.015 31.700 -0.007 0.000 0.807 15 G N 1.536 110.340 108.800 0.007 0.000 2.213 15 G HA2 -0.166 3.794 3.960 0.001 0.000 0.236 15 G HA3 -0.166 3.794 3.960 0.001 0.000 0.236 15 G C 0.687 175.586 174.900 -0.001 0.000 0.991 15 G CA -0.159 44.941 45.100 0.001 0.000 0.629 15 G HN 0.882 nan 8.290 nan 0.000 0.517 16 G N -0.382 108.418 108.800 -0.001 0.000 2.683 16 G HA2 0.546 4.506 3.960 0.001 0.000 0.260 16 G HA3 0.546 4.506 3.960 0.001 0.000 0.260 16 G C 0.058 174.944 174.900 -0.023 0.000 1.238 16 G CA 1.016 46.108 45.100 -0.013 0.000 0.934 16 G HN 1.357 nan 8.290 nan 0.000 0.534 17 S N -0.880 114.792 115.700 -0.047 0.000 2.536 17 S HA 0.712 5.182 4.470 0.001 0.000 0.271 17 S C -0.454 174.079 174.600 -0.111 0.000 1.134 17 S CA -0.718 57.436 58.200 -0.077 0.000 0.897 17 S CB 0.898 64.061 63.200 -0.063 0.000 1.094 17 S HN 0.899 nan 8.310 nan 0.000 0.473 18 M N 2.013 121.509 119.600 -0.173 0.000 2.682 18 M HA 0.592 5.073 4.480 0.001 0.000 0.272 18 M C -1.710 174.439 176.300 -0.252 0.000 1.232 18 M CA -1.043 54.143 55.300 -0.189 0.000 0.849 18 M CB 1.960 34.449 32.600 -0.186 0.000 1.695 18 M HN 0.483 nan 8.290 nan 0.000 0.481 19 K N 1.806 122.078 120.400 -0.213 0.000 2.426 19 K HA 0.772 5.092 4.320 0.001 0.000 0.254 19 K C -1.988 174.494 176.600 -0.196 0.000 0.936 19 K CA -0.565 55.587 56.287 -0.225 0.000 0.801 19 K CB 1.837 34.237 32.500 -0.166 0.000 1.139 19 K HN 0.828 nan 8.250 nan 0.000 0.424 20 L N 2.252 123.307 121.223 -0.280 0.000 2.334 20 L HA 0.511 4.851 4.340 0.001 0.000 0.275 20 L C -0.275 176.616 176.870 0.034 0.000 1.036 20 L CA -0.880 53.833 54.840 -0.211 0.000 0.807 20 L CB 1.962 43.704 42.059 -0.528 0.000 1.231 20 L HN 0.627 nan 8.230 nan 0.000 0.438 21 S N 0.498 116.314 115.700 0.194 0.000 2.542 21 S HA 0.552 5.022 4.470 0.001 0.000 0.293 21 S C -1.251 173.522 174.600 0.288 0.000 1.089 21 S CA -0.583 57.799 58.200 0.304 0.000 0.961 21 S CB 2.124 65.499 63.200 0.291 0.000 1.062 21 S HN 0.718 nan 8.310 nan 0.000 0.483 22 c N 3.481 122.171 118.600 0.150 0.000 2.446 22 c HA 0.799 5.370 4.570 0.001 0.000 0.329 22 c C -0.903 173.114 174.090 -0.122 0.000 1.166 22 c CA -0.465 55.900 56.329 0.061 0.000 1.341 22 c CB -0.422 42.093 42.510 0.008 0.000 1.970 22 c HN 0.819 nan 8.230 nan 0.000 0.452 23 V N 4.202 124.058 119.914 -0.097 0.000 2.459 23 V HA 0.944 5.065 4.120 0.001 0.000 0.295 23 V C 0.208 176.229 176.094 -0.121 0.000 1.029 23 V CA -0.130 62.061 62.300 -0.182 0.000 0.874 23 V CB 1.056 32.807 31.823 -0.120 0.000 0.985 23 V HN 1.370 nan 8.190 nan 0.000 0.438 24 A N 4.349 127.041 122.820 -0.213 0.000 2.312 24 A HA 0.994 5.314 4.320 0.001 0.000 0.328 24 A C 0.236 177.778 177.584 -0.070 0.000 1.158 24 A CA 0.062 52.087 52.037 -0.019 0.000 0.821 24 A CB 1.365 20.451 19.000 0.142 0.000 1.170 24 A HN 1.993 nan 8.150 nan 0.000 0.490 25 S N -0.377 115.358 115.700 0.059 0.000 2.596 25 S HA 0.718 5.189 4.470 0.001 0.000 0.270 25 S C 0.374 175.060 174.600 0.144 0.000 1.155 25 S CA 0.093 58.308 58.200 0.025 0.000 0.827 25 S CB 1.084 64.289 63.200 0.008 0.000 1.130 25 S HN 2.619 nan 8.310 nan 0.000 0.467 26 G N 0.153 109.013 108.800 0.101 0.000 2.143 26 G HA2 -0.018 3.943 3.960 0.001 0.000 0.249 26 G HA3 -0.018 3.943 3.960 0.001 0.000 0.249 26 G C -0.202 174.864 174.900 0.277 0.000 0.981 26 G CA 0.740 45.924 45.100 0.139 0.000 0.665 26 G HN 2.123 nan 8.290 nan 0.000 0.528 27 F N -2.887 117.095 119.950 0.054 0.000 2.842 27 F HA 0.639 5.169 4.527 0.005 0.000 0.319 27 F C -0.308 175.604 175.800 0.187 0.000 1.159 27 F CA -0.808 57.264 58.000 0.120 0.000 0.902 27 F CB 0.390 39.472 39.000 0.137 0.000 1.311 27 F HN 0.041 nan 8.300 nan 0.000 0.453 28 T N 3.486 118.132 114.554 0.153 0.000 3.185 28 T HA 0.103 4.453 4.350 0.001 0.000 0.287 28 T C 0.779 175.428 174.700 -0.084 0.000 1.051 28 T CA 0.057 62.166 62.100 0.015 0.000 1.051 28 T CB -0.709 68.230 68.868 0.119 0.000 1.034 28 T HN 0.581 nan 8.240 nan 0.000 0.685 29 F N 3.186 122.756 119.950 -0.634 0.000 2.154 29 F HA -0.242 4.283 4.527 -0.004 0.000 0.301 29 F C 2.272 178.048 175.800 -0.040 0.000 1.087 29 F CA 1.767 59.484 58.000 -0.473 0.000 1.274 29 F CB -0.325 38.422 39.000 -0.423 0.000 1.009 29 F HN 0.501 nan 8.300 nan 0.000 0.485 30 S N 0.234 115.966 115.700 0.054 0.000 2.440 30 S HA -0.214 4.257 4.470 0.001 0.000 0.238 30 S C 1.517 176.049 174.600 -0.114 0.000 1.010 30 S CA 1.337 59.537 58.200 -0.000 0.000 0.972 30 S CB -0.573 62.663 63.200 0.060 0.000 0.774 30 S HN 0.476 nan 8.310 nan 0.000 0.501 31 N N 0.268 118.863 118.700 -0.173 0.000 2.446 31 N HA 0.146 4.886 4.740 0.001 0.000 0.179 31 N C -0.568 174.560 175.510 -0.637 0.000 1.054 31 N CA 0.536 53.340 53.050 -0.410 0.000 0.905 31 N CB 0.021 38.157 38.487 -0.584 0.000 0.973 31 N HN 0.468 nan 8.380 nan 0.000 0.448 32 Y N -1.219 119.091 120.300 0.017 0.000 2.524 32 Y HA 0.358 4.914 4.550 0.009 0.000 0.344 32 Y C -0.006 175.935 175.900 0.069 0.000 1.012 32 Y CA -1.433 56.686 58.100 0.032 0.000 1.068 32 Y CB 0.554 39.040 38.460 0.043 0.000 1.249 32 Y HN -0.123 nan 8.280 nan 0.000 0.468 33 W N 2.472 123.766 121.300 -0.010 0.000 2.126 33 W HA 0.429 5.090 4.660 0.001 0.000 0.346 33 W C -0.350 176.118 176.519 -0.084 0.000 1.279 33 W CA -1.179 56.129 57.345 -0.062 0.000 1.259 33 W CB 0.067 29.500 29.460 -0.044 0.000 1.133 33 W HN 0.168 nan 8.180 nan 0.000 0.592 34 M N 2.064 121.767 119.600 0.171 0.000 2.591 34 M HA 0.361 4.841 4.480 0.001 0.000 0.306 34 M C -0.404 175.957 176.300 0.102 0.000 1.190 34 M CA -0.724 54.616 55.300 0.067 0.000 0.889 34 M CB 1.827 34.458 32.600 0.052 0.000 1.728 34 M HN 0.413 nan 8.290 nan 0.000 0.458 35 N N 0.366 119.068 118.700 0.004 0.000 2.321 35 N HA 0.508 5.248 4.740 0.001 0.000 0.290 35 N C -1.826 173.613 175.510 -0.119 0.000 1.212 35 N CA -0.465 52.659 53.050 0.123 0.000 0.767 35 N CB 2.282 40.987 38.487 0.363 0.000 1.494 35 N HN 0.513 nan 8.380 nan 0.000 0.479 36 W N 0.742 122.100 121.300 0.097 0.000 2.529 36 W HA 0.578 5.243 4.660 0.009 0.000 0.321 36 W C -0.500 176.070 176.519 0.085 0.000 1.047 36 W CA -0.458 56.957 57.345 0.116 0.000 1.216 36 W CB 1.453 31.004 29.460 0.151 0.000 1.357 36 W HN -0.005 nan 8.180 nan 0.000 0.489 37 V N 4.472 124.595 119.914 0.349 0.000 2.686 37 V HA 0.546 4.666 4.120 0.001 0.000 0.306 37 V C -0.293 176.019 176.094 0.364 0.000 1.065 37 V CA -1.317 61.172 62.300 0.315 0.000 0.894 37 V CB 1.814 33.805 31.823 0.280 0.000 1.004 37 V HN 0.567 nan 8.190 nan 0.000 0.424 38 R N 3.519 124.104 120.500 0.142 0.000 2.732 38 R HA 0.760 5.100 4.340 0.001 0.000 0.278 38 R C -0.895 175.477 176.300 0.119 0.000 0.976 38 R CA -0.828 55.224 56.100 -0.081 0.000 0.963 38 R CB 2.303 32.110 30.300 -0.822 0.000 1.150 38 R HN 0.675 nan 8.270 nan 0.000 0.478 39 Q N 2.134 122.045 119.800 0.184 0.000 2.341 39 Q HA 0.299 4.640 4.340 0.001 0.000 0.268 39 Q C -1.437 174.634 176.000 0.118 0.000 1.013 39 Q CA -0.554 55.369 55.803 0.200 0.000 0.798 39 Q CB 1.817 30.767 28.738 0.352 0.000 1.253 39 Q HN 0.856 nan 8.270 nan 0.000 0.457 40 S N 3.181 118.934 115.700 0.089 0.000 2.542 40 S HA 0.583 5.053 4.470 0.001 0.000 0.293 40 S C -2.002 172.645 174.600 0.079 0.000 1.089 40 S CA -1.265 56.987 58.200 0.087 0.000 0.961 40 S CB 1.765 65.013 63.200 0.080 0.000 1.062 40 S HN 0.563 nan 8.310 nan 0.000 0.483 41 P HA -0.073 nan 4.420 nan 0.000 0.214 41 P C 1.419 178.754 177.300 0.058 0.000 1.163 41 P CA 2.367 65.508 63.100 0.069 0.000 0.883 41 P CB -0.409 31.338 31.700 0.079 0.000 0.788 42 E N 0.732 120.968 120.200 0.060 0.000 2.478 42 E HA -0.112 4.238 4.350 0.001 0.000 0.198 42 E C 1.715 178.343 176.600 0.046 0.000 1.046 42 E CA 1.050 57.480 56.400 0.050 0.000 0.870 42 E CB -0.755 28.975 29.700 0.050 0.000 0.818 42 E HN 0.451 nan 8.360 nan 0.000 0.527 43 K N -2.257 118.173 120.400 0.051 0.000 2.554 43 K HA 0.366 4.687 4.320 0.001 0.000 0.211 43 K C 1.243 177.871 176.600 0.048 0.000 1.226 43 K CA 0.067 56.384 56.287 0.050 0.000 1.025 43 K CB 1.345 33.879 32.500 0.056 0.000 1.021 43 K HN 0.409 nan 8.250 nan 0.000 0.600 44 G N 2.508 111.335 108.800 0.045 0.000 2.594 44 G HA2 -0.329 3.632 3.960 0.001 0.000 0.297 44 G HA3 -0.329 3.632 3.960 0.001 0.000 0.297 44 G C -0.233 174.699 174.900 0.053 0.000 1.273 44 G CA -0.242 44.880 45.100 0.037 0.000 0.974 44 G HN 0.130 nan 8.290 nan 0.000 0.552 45 L N 1.033 122.282 121.223 0.043 0.000 2.326 45 L HA 0.572 4.912 4.340 0.001 0.000 0.278 45 L C 0.532 177.465 176.870 0.105 0.000 1.092 45 L CA -0.069 54.818 54.840 0.079 0.000 0.810 45 L CB 1.345 43.434 42.059 0.049 0.000 1.153 45 L HN 0.676 nan 8.230 nan 0.000 0.439 46 E N 2.808 123.093 120.200 0.141 0.000 2.260 46 E HA 0.121 4.472 4.350 0.001 0.000 0.266 46 E C -1.635 175.108 176.600 0.238 0.000 0.887 46 E CA -0.756 55.743 56.400 0.167 0.000 0.777 46 E CB 1.554 31.323 29.700 0.115 0.000 1.205 46 E HN 0.480 nan 8.360 nan 0.000 0.414 47 W N 5.499 126.867 121.300 0.114 0.000 2.238 47 W HA 0.229 4.887 4.660 -0.003 0.000 0.321 47 W C -0.373 176.270 176.519 0.205 0.000 1.293 47 W CA -0.016 57.430 57.345 0.168 0.000 1.204 47 W CB 0.992 30.553 29.460 0.168 0.000 1.167 47 W HN 0.346 nan 8.180 nan 0.000 0.553 48 V N 4.676 124.283 119.914 -0.511 0.000 2.911 48 V HA 0.485 4.606 4.120 0.001 0.000 0.237 48 V C 0.590 176.200 176.094 -0.806 0.000 1.156 48 V CA 0.860 62.931 62.300 -0.383 0.000 1.180 48 V CB -0.143 31.750 31.823 0.116 0.000 0.932 48 V HN 0.725 nan 8.190 nan 0.000 0.483 49 A N 0.394 122.617 122.820 -0.996 0.000 2.605 49 A HA 0.722 5.042 4.320 0.001 0.000 0.294 49 A C -1.347 176.147 177.584 -0.150 0.000 1.062 49 A CA -0.491 51.157 52.037 -0.649 0.000 0.682 49 A CB 1.395 20.305 19.000 -0.150 0.000 1.278 49 A HN 0.371 nan 8.150 nan 0.000 0.410 50 E N 0.905 121.181 120.200 0.127 0.000 2.343 50 E HA 0.854 5.205 4.350 0.001 0.000 0.270 50 E C -1.044 175.630 176.600 0.125 0.000 0.895 50 E CA -0.716 55.885 56.400 0.335 0.000 0.767 50 E CB 2.269 32.325 29.700 0.593 0.000 1.248 50 E HN 0.799 nan 8.360 nan 0.000 0.440 51 I N 0.704 121.346 120.570 0.119 0.000 3.343 51 I HA 0.193 4.364 4.170 0.001 0.000 0.315 51 I C 0.507 176.550 176.117 -0.123 0.000 1.153 51 I CA -0.352 60.957 61.300 0.015 0.000 0.952 51 I CB 2.136 40.207 38.000 0.119 0.000 1.287 51 I HN 0.963 nan 8.210 nan 0.000 0.472 52 S N 1.104 116.629 115.700 -0.292 0.000 2.467 52 S HA -0.365 4.106 4.470 0.001 0.000 0.339 52 S C 0.637 175.136 174.600 -0.168 0.000 1.344 52 S CA 2.505 60.598 58.200 -0.178 0.000 1.169 52 S CB -1.850 61.285 63.200 -0.108 0.000 0.926 52 S HN 0.831 nan 8.310 nan 0.000 0.678 53 N N 1.952 120.514 118.700 -0.231 0.000 2.270 53 N HA 0.251 4.992 4.740 0.001 0.000 0.198 53 N C -0.059 175.341 175.510 -0.182 0.000 1.117 53 N CA 0.258 53.193 53.050 -0.192 0.000 0.845 53 N CB 0.147 38.482 38.487 -0.253 0.000 0.980 53 N HN 0.440 nan 8.380 nan 0.000 0.486 54 N N 0.032 118.596 118.700 -0.227 0.000 2.829 54 N HA -0.217 4.524 4.740 0.001 0.000 0.250 54 N C -0.984 174.519 175.510 -0.012 0.000 1.090 54 N CA 0.635 53.613 53.050 -0.120 0.000 0.781 54 N CB -1.600 36.866 38.487 -0.034 0.000 1.124 54 N HN 0.366 nan 8.380 nan 0.000 0.559 55 Y N -2.807 117.457 120.300 -0.060 0.000 3.389 55 Y HA -0.260 4.290 4.550 -0.001 0.000 0.213 55 Y C 1.148 176.997 175.900 -0.084 0.000 1.272 55 Y CA 0.535 58.600 58.100 -0.058 0.000 1.444 55 Y CB -2.104 36.355 38.460 -0.002 0.000 1.445 55 Y HN 0.436 nan 8.280 nan 0.000 0.583 56 A N 0.479 123.260 122.820 -0.066 0.000 2.425 56 A HA 0.620 4.941 4.320 0.001 0.000 0.242 56 A C 0.858 178.340 177.584 -0.170 0.000 1.077 56 A CA 0.702 52.666 52.037 -0.120 0.000 0.781 56 A CB 0.333 19.235 19.000 -0.164 0.000 1.020 56 A HN 0.730 nan 8.150 nan 0.000 0.494 57 T N -0.848 113.562 114.554 -0.239 0.000 2.883 57 T HA 0.746 5.096 4.350 0.001 0.000 0.296 57 T C -0.856 173.533 174.700 -0.518 0.000 1.117 57 T CA -0.737 61.209 62.100 -0.256 0.000 1.006 57 T CB 1.332 70.108 68.868 -0.153 0.000 1.191 57 T HN 0.765 nan 8.240 nan 0.000 0.508 58 H N -0.960 117.998 119.070 -0.187 0.000 2.961 58 H HA 0.687 5.243 4.556 0.000 0.000 0.371 58 H C -1.646 173.514 175.328 -0.279 0.000 1.190 58 H CA -0.537 55.502 56.048 -0.015 0.000 1.138 58 H CB 1.575 31.477 29.762 0.234 0.000 1.816 58 H HN 0.671 nan 8.280 nan 0.000 0.551 59 Y N -0.184 120.310 120.300 0.323 0.000 2.512 59 Y HA 0.603 5.154 4.550 0.001 0.000 0.348 59 Y C 0.018 175.995 175.900 0.128 0.000 0.990 59 Y CA -1.152 56.985 58.100 0.061 0.000 1.033 59 Y CB 1.781 40.267 38.460 0.043 0.000 1.259 59 Y HN 0.821 nan 8.280 nan 0.000 0.461 60 A N 1.042 123.912 122.820 0.084 0.000 2.407 60 A HA 0.480 4.800 4.320 0.001 0.000 0.248 60 A C 1.324 179.008 177.584 0.167 0.000 1.082 60 A CA 0.295 52.474 52.037 0.236 0.000 0.785 60 A CB -0.084 19.005 19.000 0.149 0.000 1.020 60 A HN 1.035 nan 8.150 nan 0.000 0.489 61 E N 0.904 121.203 120.200 0.165 0.000 2.160 61 E HA -0.194 4.156 4.350 0.001 0.000 0.195 61 E C 1.874 178.487 176.600 0.022 0.000 0.991 61 E CA 2.081 58.538 56.400 0.095 0.000 0.810 61 E CB -1.009 28.746 29.700 0.092 0.000 0.742 61 E HN 1.350 nan 8.360 nan 0.000 0.466 62 S N -1.103 114.600 115.700 0.005 0.000 2.603 62 S HA 0.197 4.667 4.470 0.001 0.000 0.229 62 S C 1.578 176.067 174.600 -0.185 0.000 0.972 62 S CA 0.881 59.045 58.200 -0.060 0.000 0.935 62 S CB 0.740 63.920 63.200 -0.033 0.000 0.769 62 S HN 0.354 nan 8.310 nan 0.000 0.536 63 V N -0.183 119.605 119.914 -0.210 0.000 3.426 63 V HA 0.263 4.384 4.120 0.001 0.000 0.279 63 V C 0.441 176.351 176.094 -0.306 0.000 1.544 63 V CA -0.259 61.768 62.300 -0.454 0.000 1.017 63 V CB 0.304 31.851 31.823 -0.460 0.000 0.821 63 V HN 0.263 nan 8.190 nan 0.000 0.432 64 K N 0.653 120.963 120.400 -0.150 0.000 2.484 64 K HA 0.310 4.631 4.320 0.001 0.000 0.280 64 K C 1.308 177.802 176.600 -0.176 0.000 1.013 64 K CA 1.115 57.310 56.287 -0.153 0.000 1.029 64 K CB 0.439 32.925 32.500 -0.023 0.000 0.902 64 K HN 0.430 nan 8.250 nan 0.000 0.481 65 G N 3.032 111.698 108.800 -0.223 0.000 2.225 65 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 65 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 65 G C 0.860 175.692 174.900 -0.113 0.000 0.988 65 G CA 0.549 45.561 45.100 -0.147 0.000 0.625 65 G HN 0.691 nan 8.290 nan 0.000 0.527 66 R N -1.357 119.073 120.500 -0.117 0.000 2.310 66 R HA 0.424 4.764 4.340 0.001 0.000 0.199 66 R C 0.220 176.669 176.300 0.247 0.000 0.891 66 R CA 0.159 56.269 56.100 0.015 0.000 1.060 66 R CB 0.406 30.684 30.300 -0.036 0.000 1.188 66 R HN 0.244 nan 8.270 nan 0.000 0.607 67 F N 0.597 120.443 119.950 -0.173 0.000 2.507 67 F HA 0.501 5.028 4.527 0.000 0.000 0.327 67 F C 0.079 175.750 175.800 -0.214 0.000 1.068 67 F CA -1.396 56.521 58.000 -0.138 0.000 0.965 67 F CB 2.033 41.015 39.000 -0.030 0.000 1.192 67 F HN -0.304 nan 8.300 nan 0.000 0.476 68 T N 3.739 118.357 114.554 0.106 0.000 3.031 68 T HA 0.426 4.776 4.350 0.001 0.000 0.305 68 T C -0.563 174.268 174.700 0.218 0.000 0.985 68 T CA -0.363 61.825 62.100 0.146 0.000 1.008 68 T CB 1.415 70.303 68.868 0.033 0.000 1.005 68 T HN 0.501 nan 8.240 nan 0.000 0.444 69 I N 3.575 124.377 120.570 0.387 0.000 2.499 69 I HA 0.708 4.878 4.170 0.001 0.000 0.296 69 I C -0.017 176.250 176.117 0.250 0.000 0.992 69 I CA 0.075 61.545 61.300 0.285 0.000 1.297 69 I CB 0.844 39.023 38.000 0.300 0.000 1.410 69 I HN 0.809 nan 8.210 nan 0.000 0.507 70 S N 6.765 122.632 115.700 0.277 0.000 2.625 70 S HA 0.731 5.201 4.470 0.001 0.000 0.271 70 S C -1.028 173.770 174.600 0.329 0.000 1.161 70 S CA -1.056 57.284 58.200 0.233 0.000 0.820 70 S CB 2.116 65.404 63.200 0.146 0.000 1.137 70 S HN 0.888 nan 8.310 nan 0.000 0.470 71 R N 0.085 120.719 120.500 0.223 0.000 2.774 71 R HA 0.700 5.040 4.340 0.001 0.000 0.272 71 R C -2.162 174.253 176.300 0.190 0.000 1.000 71 R CA -0.755 55.514 56.100 0.282 0.000 0.906 71 R CB 1.710 32.239 30.300 0.381 0.000 1.227 71 R HN 0.640 nan 8.270 nan 0.000 0.468 72 D N 1.158 121.707 120.400 0.247 0.000 2.421 72 D HA 0.127 4.767 4.640 0.001 0.000 0.254 72 D C -0.485 175.908 176.300 0.155 0.000 1.238 72 D CA -0.341 53.764 54.000 0.174 0.000 0.919 72 D CB 1.501 42.444 40.800 0.238 0.000 1.152 72 D HN 0.528 nan 8.370 nan 0.000 0.552 73 D N 1.143 121.686 120.400 0.239 0.000 2.219 73 D HA -0.144 4.496 4.640 0.001 0.000 0.205 73 D C 2.031 178.399 176.300 0.114 0.000 0.970 73 D CA 0.850 55.011 54.000 0.268 0.000 0.851 73 D CB 0.192 41.179 40.800 0.311 0.000 0.943 73 D HN 0.462 nan 8.370 nan 0.000 0.488 74 S N 0.874 116.624 115.700 0.085 0.000 2.402 74 S HA -0.187 4.284 4.470 0.001 0.000 0.233 74 S C 1.609 176.210 174.600 0.002 0.000 1.030 74 S CA 1.033 59.258 58.200 0.042 0.000 1.003 74 S CB -0.263 62.960 63.200 0.038 0.000 0.813 74 S HN 0.274 nan 8.310 nan 0.000 0.477 75 K N 0.631 121.018 120.400 -0.021 0.000 2.358 75 K HA 0.363 4.684 4.320 0.001 0.000 0.197 75 K C 0.168 176.631 176.600 -0.227 0.000 1.025 75 K CA 0.237 56.480 56.287 -0.075 0.000 1.104 75 K CB 0.365 32.862 32.500 -0.005 0.000 0.855 75 K HN 0.162 nan 8.250 nan 0.000 0.531 76 S N 1.044 116.547 115.700 -0.330 0.000 3.682 76 S HA -0.132 4.339 4.470 0.001 0.000 0.354 76 S C -0.644 173.234 174.600 -1.203 0.000 1.034 76 S CA 0.534 58.274 58.200 -0.767 0.000 1.084 76 S CB -1.133 61.794 63.200 -0.454 0.000 0.903 76 S HN 0.363 nan 8.310 nan 0.000 0.470 77 S N -0.270 114.807 115.700 -1.039 0.000 2.549 77 S HA 0.751 5.222 4.470 0.001 0.000 0.280 77 S C -0.402 173.805 174.600 -0.654 0.000 1.109 77 S CA -0.559 57.139 58.200 -0.837 0.000 0.905 77 S CB 2.463 65.288 63.200 -0.624 0.000 1.081 77 S HN 0.392 nan 8.310 nan 0.000 0.477 78 V N 2.821 122.483 119.914 -0.421 0.000 2.919 78 V HA 0.816 4.937 4.120 0.001 0.000 0.316 78 V C -2.063 173.948 176.094 -0.138 0.000 1.077 78 V CA -0.398 61.877 62.300 -0.042 0.000 0.977 78 V CB 1.646 33.669 31.823 0.333 0.000 1.039 78 V HN 0.900 nan 8.190 nan 0.000 0.441 79 Y N 4.080 124.642 120.300 0.436 0.000 2.588 79 Y HA 0.738 5.291 4.550 0.004 0.000 0.343 79 Y C -0.809 175.102 175.900 0.020 0.000 1.065 79 Y CA -0.914 57.328 58.100 0.238 0.000 1.038 79 Y CB 2.060 40.563 38.460 0.071 0.000 1.297 79 Y HN 0.577 nan 8.280 nan 0.000 0.467 80 L N 2.497 123.565 121.223 -0.259 0.000 2.446 80 L HA 0.542 4.882 4.340 0.001 0.000 0.268 80 L C -1.058 175.536 176.870 -0.459 0.000 0.975 80 L CA -0.525 53.976 54.840 -0.564 0.000 0.848 80 L CB 1.515 42.785 42.059 -1.316 0.000 1.225 80 L HN 0.682 nan 8.230 nan 0.000 0.410 81 Q N 4.415 124.034 119.800 -0.302 0.000 2.235 81 Q HA 0.853 5.193 4.340 0.001 0.000 0.250 81 Q C -1.814 173.968 176.000 -0.364 0.000 0.909 81 Q CA 0.029 55.667 55.803 -0.275 0.000 0.910 81 Q CB 1.333 29.980 28.738 -0.152 0.000 1.223 81 Q HN 0.737 nan 8.270 nan 0.000 0.432 82 L N 2.756 124.030 121.223 0.086 0.000 2.672 82 L HA 0.545 4.886 4.340 0.001 0.000 0.256 82 L C -0.990 175.926 176.870 0.077 0.000 0.946 82 L CA -0.660 54.251 54.840 0.119 0.000 0.889 82 L CB 2.292 44.397 42.059 0.077 0.000 1.441 82 L HN 0.674 nan 8.230 nan 0.000 0.418 83 R N 0.437 120.992 120.500 0.091 0.000 2.854 83 R HA 0.666 5.007 4.340 0.001 0.000 0.271 83 R C 0.550 176.894 176.300 0.073 0.000 0.994 83 R CA -0.327 55.809 56.100 0.059 0.000 0.945 83 R CB 1.794 32.119 30.300 0.041 0.000 1.194 83 R HN 0.741 nan 8.270 nan 0.000 0.476 84 A N 1.404 124.254 122.820 0.050 0.000 2.024 84 A HA -0.203 4.117 4.320 0.001 0.000 0.220 84 A C 2.060 179.693 177.584 0.083 0.000 1.164 84 A CA 2.159 54.231 52.037 0.060 0.000 0.643 84 A CB -0.841 18.176 19.000 0.028 0.000 0.806 84 A HN 0.896 nan 8.150 nan 0.000 0.451 85 E N 0.173 120.417 120.200 0.072 0.000 2.409 85 E HA -0.152 4.199 4.350 0.001 0.000 0.198 85 E C 1.201 177.873 176.600 0.120 0.000 1.024 85 E CA 1.207 57.654 56.400 0.078 0.000 0.861 85 E CB -0.663 29.068 29.700 0.051 0.000 0.788 85 E HN 0.691 nan 8.360 nan 0.000 0.521 86 D N 0.176 120.676 120.400 0.167 0.000 2.340 86 D HA 0.011 4.651 4.640 0.001 0.000 0.220 86 D C 0.221 176.728 176.300 0.344 0.000 1.039 86 D CA 0.372 54.548 54.000 0.294 0.000 0.866 86 D CB 0.031 41.059 40.800 0.381 0.000 0.913 86 D HN 0.274 nan 8.370 nan 0.000 0.523 87 T N 0.798 115.494 114.554 0.237 0.000 2.928 87 T HA 0.438 4.789 4.350 0.001 0.000 0.305 87 T C 0.683 175.527 174.700 0.240 0.000 1.035 87 T CA 0.320 62.561 62.100 0.236 0.000 1.145 87 T CB 1.223 70.198 68.868 0.177 0.000 0.963 87 T HN 0.272 nan 8.240 nan 0.000 0.545 88 G N 1.646 110.610 108.800 0.274 0.000 2.320 88 G HA2 0.353 4.313 3.960 0.001 0.000 0.297 88 G HA3 0.353 4.313 3.960 0.001 0.000 0.297 88 G C -1.521 173.507 174.900 0.213 0.000 1.344 88 G CA -1.130 44.075 45.100 0.176 0.000 0.851 88 G HN 0.716 nan 8.290 nan 0.000 0.567 89 I N 0.676 121.304 120.570 0.097 0.000 2.342 89 I HA 0.340 4.510 4.170 0.001 0.000 0.291 89 I C -0.745 175.300 176.117 -0.120 0.000 1.010 89 I CA -0.509 60.791 61.300 -0.000 0.000 1.308 89 I CB 0.922 38.864 38.000 -0.097 0.000 1.400 89 I HN 0.339 nan 8.210 nan 0.000 0.488 90 Y N 6.047 126.264 120.300 -0.138 0.000 2.331 90 Y HA 0.433 4.982 4.550 -0.001 0.000 0.338 90 Y C -0.591 175.354 175.900 0.074 0.000 0.992 90 Y CA -0.443 57.720 58.100 0.106 0.000 1.121 90 Y CB 0.931 39.514 38.460 0.206 0.000 1.184 90 Y HN 0.322 nan 8.280 nan 0.000 0.469 91 Y N 1.725 122.321 120.300 0.493 0.000 2.393 91 Y HA 0.506 5.054 4.550 -0.003 0.000 0.341 91 Y C 0.090 175.879 175.900 -0.185 0.000 0.988 91 Y CA -1.528 56.723 58.100 0.252 0.000 1.078 91 Y CB 1.114 39.795 38.460 0.369 0.000 1.203 91 Y HN 0.645 nan 8.280 nan 0.000 0.453 92 c N 0.602 118.917 118.600 -0.475 0.000 2.401 92 c HA 0.885 5.455 4.570 0.001 0.000 0.365 92 c C 0.280 174.134 174.090 -0.393 0.000 1.250 92 c CA -0.545 55.271 56.329 -0.855 0.000 2.131 92 c CB 0.464 42.374 42.510 -0.999 0.000 2.445 92 c HN 0.937 nan 8.230 nan 0.000 0.550 93 T N 1.076 115.373 114.554 -0.428 0.000 2.932 93 T HA 0.797 5.147 4.350 0.001 0.000 0.318 93 T C -0.323 174.172 174.700 -0.343 0.000 1.265 93 T CA 0.638 62.438 62.100 -0.499 0.000 1.036 93 T CB 1.438 69.528 68.868 -1.296 0.000 1.209 93 T HN 1.932 nan 8.240 nan 0.000 0.484 94 G N 0.742 109.358 108.800 -0.308 0.000 2.548 94 G HA2 0.621 4.581 3.960 0.001 0.000 0.301 94 G HA3 0.621 4.581 3.960 0.001 0.000 0.301 94 G C -0.883 173.707 174.900 -0.517 0.000 1.349 94 G CA 0.029 44.922 45.100 -0.345 0.000 0.792 94 G HN 1.733 nan 8.290 nan 0.000 0.481 95 V N -0.241 119.337 119.914 -0.559 0.000 3.365 95 V HA 0.189 4.309 4.120 0.001 0.000 0.467 95 V C 1.296 177.001 176.094 -0.647 0.000 0.682 95 V CA 0.678 62.506 62.300 -0.786 0.000 1.992 95 V CB -1.102 29.931 31.823 -1.315 0.000 2.445 95 V HN 2.959 nan 8.190 nan 0.000 0.497 96 G N 3.610 112.118 108.800 -0.487 0.000 2.393 96 G HA2 -0.281 3.679 3.960 0.001 0.000 0.299 96 G HA3 -0.281 3.679 3.960 0.001 0.000 0.299 96 G C 0.200 174.935 174.900 -0.275 0.000 0.990 96 G CA 0.964 45.848 45.100 -0.359 0.000 1.118 96 G HN 1.147 nan 8.290 nan 0.000 0.513 97 Q N -1.723 117.910 119.800 -0.279 0.000 2.217 97 Q HA 0.517 4.857 4.340 0.001 0.000 0.217 97 Q C 0.401 175.889 176.000 -0.853 0.000 0.844 97 Q CA 0.558 56.020 55.803 -0.567 0.000 0.957 97 Q CB 0.578 28.949 28.738 -0.612 0.000 1.127 97 Q HN 0.616 nan 8.270 nan 0.000 0.503 102 Y N -0.815 119.459 120.300 -0.044 0.000 2.377 102 Y HA 0.636 5.192 4.550 0.009 0.000 0.339 102 Y C -0.727 175.144 175.900 -0.048 0.000 1.011 102 Y CA -1.892 56.191 58.100 -0.029 0.000 1.093 102 Y CB 0.708 39.040 38.460 -0.214 0.000 1.201 102 Y HN 0.321 nan 8.280 nan 0.000 0.455 103 W N 0.773 122.164 121.300 0.151 0.000 2.998 103 W HA 0.664 5.317 4.660 -0.013 0.000 0.335 103 W C 0.354 176.947 176.519 0.124 0.000 1.110 103 W CA -1.185 56.225 57.345 0.108 0.000 1.230 103 W CB 1.832 31.302 29.460 0.018 0.000 1.405 103 W HN 0.727 nan 8.180 nan 0.000 0.493 104 G N 1.460 110.457 108.800 0.328 0.000 2.553 104 G HA2 0.209 4.170 3.960 0.001 0.000 0.278 104 G HA3 0.209 4.170 3.960 0.001 0.000 0.278 104 G C 0.764 175.888 174.900 0.373 0.000 1.349 104 G CA -0.201 45.061 45.100 0.270 0.000 1.037 104 G HN 0.490 nan 8.290 nan 0.000 0.508 105 Q N -0.442 119.517 119.800 0.264 0.000 2.378 105 Q HA 0.229 4.569 4.340 0.001 0.000 0.205 105 Q C 0.888 177.049 176.000 0.268 0.000 0.954 105 Q CA 1.157 57.112 55.803 0.253 0.000 0.901 105 Q CB -0.527 28.300 28.738 0.148 0.000 0.981 105 Q HN 1.895 nan 8.270 nan 0.000 0.483 106 G N 0.108 109.014 108.800 0.177 0.000 2.692 106 G HA2 -0.128 3.832 3.960 0.001 0.000 0.686 106 G HA3 -0.128 3.832 3.960 0.001 0.000 0.686 106 G C -1.117 173.759 174.900 -0.041 0.000 1.243 106 G CA -0.156 44.839 45.100 -0.176 0.000 0.782 106 G HN 0.393 nan 8.290 nan 0.000 0.625 107 T N -0.055 114.488 114.554 -0.019 0.000 2.881 107 T HA 0.671 5.021 4.350 0.001 0.000 0.290 107 T C 0.233 174.967 174.700 0.056 0.000 1.000 107 T CA 0.665 62.793 62.100 0.047 0.000 0.978 107 T CB 1.621 70.545 68.868 0.093 0.000 0.997 107 T HN 1.420 nan 8.240 nan 0.000 0.443 108 T N 3.714 118.296 114.554 0.047 0.000 2.817 108 T HA 0.586 4.936 4.350 0.001 0.000 0.293 108 T C -0.675 174.066 174.700 0.068 0.000 0.964 108 T CA -0.349 61.798 62.100 0.078 0.000 1.085 108 T CB 0.232 69.136 68.868 0.061 0.000 0.921 108 T HN 0.437 nan 8.240 nan 0.000 0.502 109 V N 5.870 125.853 119.914 0.115 0.000 2.407 109 V HA 0.427 4.547 4.120 0.001 0.000 0.291 109 V C 0.134 176.303 176.094 0.126 0.000 1.018 109 V CA -0.717 61.614 62.300 0.052 0.000 0.842 109 V CB 1.906 33.675 31.823 -0.091 0.000 0.996 109 V HN 1.037 nan 8.190 nan 0.000 0.426 110 T N 4.594 119.214 114.554 0.110 0.000 2.770 110 T HA 0.510 4.860 4.350 0.001 0.000 0.283 110 T C -0.306 174.478 174.700 0.141 0.000 0.988 110 T CA -0.398 61.797 62.100 0.159 0.000 0.957 110 T CB 1.553 70.540 68.868 0.199 0.000 0.930 110 T HN 0.299 nan 8.240 nan 0.000 0.443 111 V N 3.323 123.319 119.914 0.136 0.000 2.311 111 V HA 0.663 4.784 4.120 0.001 0.000 0.275 111 V C 0.078 176.218 176.094 0.077 0.000 1.022 111 V CA -0.450 61.908 62.300 0.096 0.000 0.830 111 V CB 0.961 32.837 31.823 0.087 0.000 1.012 111 V HN 0.904 nan 8.190 nan 0.000 0.452 112 S N 2.572 118.304 115.700 0.053 0.000 2.548 112 S HA 0.397 4.867 4.470 0.001 0.000 0.276 112 S C 0.796 175.316 174.600 -0.133 0.000 1.129 112 S CA 0.052 58.221 58.200 -0.052 0.000 0.931 112 S CB 2.131 65.285 63.200 -0.076 0.000 1.068 112 S HN 0.849 nan 8.310 nan 0.000 0.480 113 S N 2.642 118.242 115.700 -0.167 0.000 2.593 113 S HA 0.373 4.843 4.470 0.001 0.000 0.217 113 S C 0.830 175.267 174.600 -0.271 0.000 0.966 113 S CA 0.095 58.196 58.200 -0.166 0.000 0.914 113 S CB -0.229 62.904 63.200 -0.111 0.000 0.776 113 S HN 1.008 nan 8.310 nan 0.000 0.523 114 A N 2.025 124.540 122.820 -0.509 0.000 2.462 114 A HA 0.404 4.724 4.320 0.001 0.000 0.243 114 A C 0.360 177.581 177.584 -0.605 0.000 1.076 114 A CA -0.326 51.312 52.037 -0.666 0.000 0.773 114 A CB 0.261 18.612 19.000 -1.081 0.000 1.010 114 A HN 0.492 nan 8.150 nan 0.000 0.493 115 K N 0.909 121.147 120.400 -0.270 0.000 2.087 115 K HA 0.382 4.703 4.320 0.001 0.000 0.255 115 K C -0.040 176.652 176.600 0.153 0.000 0.988 115 K CA -0.454 55.807 56.287 -0.044 0.000 0.915 115 K CB 0.845 33.339 32.500 -0.011 0.000 1.043 115 K HN 0.693 nan 8.250 nan 0.000 0.457 116 T N 1.909 116.615 114.554 0.254 0.000 2.946 116 T HA 0.044 4.394 4.350 0.001 0.000 0.311 116 T C -0.210 174.660 174.700 0.284 0.000 1.063 116 T CA 0.395 62.704 62.100 0.348 0.000 1.139 116 T CB 0.195 69.195 68.868 0.220 0.000 0.994 116 T HN 0.469 nan 8.240 nan 0.000 0.547 117 T N 5.651 120.427 114.554 0.370 0.000 3.237 117 T HA 0.390 4.741 4.350 0.001 0.000 0.319 117 T C -2.731 172.128 174.700 0.265 0.000 1.037 117 T CA -1.006 61.248 62.100 0.255 0.000 1.048 117 T CB 2.059 71.045 68.868 0.197 0.000 1.081 117 T HN 0.335 nan 8.240 nan 0.000 0.455 118 P HA 0.320 nan 4.420 nan 0.000 0.274 118 P C -2.770 174.539 177.300 0.014 0.000 1.231 118 P CA -1.621 61.571 63.100 0.154 0.000 0.790 118 P CB 0.037 31.812 31.700 0.124 0.000 0.951 119 P HA 0.090 nan 4.420 nan 0.000 0.278 119 P C -0.197 177.022 177.300 -0.136 0.000 1.238 119 P CA 0.046 63.090 63.100 -0.093 0.000 0.794 119 P CB 0.261 31.811 31.700 -0.251 0.000 0.955 120 T N -0.415 114.036 114.554 -0.171 0.000 2.743 120 T HA 0.354 4.704 4.350 0.001 0.000 0.293 120 T C 0.128 174.452 174.700 -0.628 0.000 0.945 120 T CA -0.561 61.313 62.100 -0.376 0.000 1.030 120 T CB -0.059 68.575 68.868 -0.390 0.000 0.912 120 T HN 0.113 nan 8.240 nan 0.000 0.483 121 V N 4.807 124.396 119.914 -0.543 0.000 2.439 121 V HA 0.437 4.557 4.120 0.001 0.000 0.282 121 V C -0.908 174.915 176.094 -0.451 0.000 1.039 121 V CA -0.757 61.289 62.300 -0.423 0.000 0.913 121 V CB 0.314 31.991 31.823 -0.242 0.000 0.983 121 V HN 0.848 nan 8.190 nan 0.000 0.460 122 Y N 5.284 125.586 120.300 0.002 0.000 2.406 122 Y HA 0.505 5.055 4.550 0.001 0.000 0.340 122 Y C -2.263 173.656 175.900 0.031 0.000 0.975 122 Y CA -3.060 55.053 58.100 0.021 0.000 1.056 122 Y CB 2.196 40.674 38.460 0.030 0.000 1.210 122 Y HN 0.433 nan 8.280 nan 0.000 0.448 123 P HA 0.260 nan 4.420 nan 0.000 0.279 123 P C -0.945 176.446 177.300 0.151 0.000 1.239 123 P CA -0.126 63.069 63.100 0.160 0.000 0.789 123 P CB 1.595 33.386 31.700 0.152 0.000 0.933 124 L N 2.359 123.662 121.223 0.135 0.000 2.324 124 L HA 0.560 4.900 4.340 0.001 0.000 0.274 124 L C 0.518 177.407 176.870 0.031 0.000 1.012 124 L CA -0.774 54.118 54.840 0.087 0.000 0.859 124 L CB 1.429 43.539 42.059 0.085 0.000 1.224 124 L HN 0.387 nan 8.230 nan 0.000 0.429 125 A N 4.652 127.502 122.820 0.050 0.000 2.295 125 A HA 0.836 5.157 4.320 0.001 0.000 0.318 125 A C -2.378 175.229 177.584 0.039 0.000 1.134 125 A CA -1.464 50.599 52.037 0.043 0.000 0.827 125 A CB 0.306 19.430 19.000 0.207 0.000 1.136 125 A HN 0.454 nan 8.150 nan 0.000 0.493 126 P HA 0.259 nan 4.420 nan 0.000 0.265 126 P C 0.492 177.837 177.300 0.075 0.000 1.193 126 P CA 0.459 63.586 63.100 0.046 0.000 0.765 126 P CB 0.628 32.376 31.700 0.080 0.000 0.823 135 M N 2.055 121.668 119.600 0.022 0.000 2.464 135 M HA 0.738 5.219 4.480 0.001 0.000 0.308 135 M C -1.195 175.113 176.300 0.013 0.000 1.127 135 M CA -0.955 54.352 55.300 0.012 0.000 0.913 135 M CB 1.582 34.181 32.600 -0.002 0.000 1.689 135 M HN 0.501 nan 8.290 nan 0.000 0.445 136 V N 2.524 122.438 119.914 -0.000 0.000 2.656 136 V HA 0.695 4.815 4.120 0.001 0.000 0.307 136 V C -0.792 175.234 176.094 -0.113 0.000 1.051 136 V CA -0.144 62.145 62.300 -0.019 0.000 0.893 136 V CB 2.370 34.230 31.823 0.062 0.000 0.999 136 V HN 0.921 nan 8.190 nan 0.000 0.426 137 T N 8.181 122.659 114.554 -0.126 0.000 2.758 137 T HA 0.618 4.968 4.350 0.001 0.000 0.285 137 T C -0.398 174.153 174.700 -0.248 0.000 0.981 137 T CA -0.165 61.831 62.100 -0.173 0.000 0.965 137 T CB 0.704 69.515 68.868 -0.094 0.000 0.927 137 T HN 0.538 nan 8.240 nan 0.000 0.448 138 L N 2.122 123.130 121.223 -0.358 0.000 2.322 138 L HA 0.939 5.280 4.340 0.001 0.000 0.269 138 L C 0.701 177.445 176.870 -0.210 0.000 1.012 138 L CA -0.922 53.696 54.840 -0.370 0.000 0.815 138 L CB 1.982 43.694 42.059 -0.578 0.000 1.295 138 L HN 0.780 nan 8.230 nan 0.000 0.438 139 G N -0.462 108.360 108.800 0.036 0.000 2.788 139 G HA2 0.595 4.555 3.960 0.001 0.000 0.293 139 G HA3 0.595 4.555 3.960 0.001 0.000 0.293 139 G C -2.173 172.984 174.900 0.429 0.000 1.392 139 G CA -0.323 44.949 45.100 0.287 0.000 0.810 139 G HN 0.583 nan 8.290 nan 0.000 0.508 140 c N -0.294 118.537 118.600 0.386 0.000 2.551 140 c HA 0.606 5.176 4.570 0.001 0.000 0.332 140 c C -0.657 173.525 174.090 0.153 0.000 1.139 140 c CA -0.633 55.811 56.329 0.192 0.000 1.328 140 c CB 0.671 43.168 42.510 -0.022 0.000 1.903 140 c HN 0.772 nan 8.230 nan 0.000 0.459 141 L N 5.433 126.744 121.223 0.146 0.000 2.265 141 L HA 0.640 4.981 4.340 0.001 0.000 0.288 141 L C -0.427 176.491 176.870 0.081 0.000 1.058 141 L CA 0.319 55.252 54.840 0.154 0.000 0.809 141 L CB 1.163 43.361 42.059 0.232 0.000 1.179 141 L HN 0.498 nan 8.230 nan 0.000 0.429 142 V N 6.080 126.032 119.914 0.063 0.000 2.277 142 V HA 0.369 4.490 4.120 0.001 0.000 0.269 142 V C 0.181 176.349 176.094 0.124 0.000 1.036 142 V CA -0.654 61.637 62.300 -0.015 0.000 0.821 142 V CB 0.478 32.229 31.823 -0.120 0.000 1.052 142 V HN 0.714 nan 8.190 nan 0.000 0.462 143 K N 2.964 123.416 120.400 0.086 0.000 2.159 143 K HA 0.590 4.911 4.320 0.001 0.000 0.266 143 K C 0.920 177.621 176.600 0.168 0.000 0.975 143 K CA 0.233 56.623 56.287 0.172 0.000 0.865 143 K CB 1.418 34.060 32.500 0.236 0.000 1.087 143 K HN 0.866 nan 8.250 nan 0.000 0.446 144 G N 3.415 112.318 108.800 0.172 0.000 2.295 144 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 144 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 144 G C -0.507 174.473 174.900 0.133 0.000 1.055 144 G CA 0.995 46.158 45.100 0.106 0.000 0.922 144 G HN 0.659 nan 8.290 nan 0.000 0.503 145 Y N -2.032 118.272 120.300 0.007 0.000 2.458 145 Y HA 0.885 5.435 4.550 -0.000 0.000 0.322 145 Y C -0.257 175.729 175.900 0.144 0.000 1.259 145 Y CA -3.202 54.865 58.100 -0.055 0.000 1.302 145 Y CB 1.196 39.437 38.460 -0.364 0.000 1.314 145 Y HN 0.606 nan 8.280 nan 0.000 0.509 146 F N 1.823 121.853 119.950 0.134 0.000 2.660 146 F HA 0.512 5.040 4.527 0.001 0.000 0.320 146 F C -3.150 172.867 175.800 0.362 0.000 1.099 146 F CA -2.134 55.973 58.000 0.178 0.000 1.061 146 F CB 1.541 40.542 39.000 0.002 0.000 1.300 146 F HN 0.449 nan 8.300 nan 0.000 0.479 147 P HA 0.317 nan 4.420 nan 0.000 0.302 147 P C -1.026 176.261 177.300 -0.021 0.000 1.307 147 P CA -0.101 62.402 63.100 -0.995 0.000 0.754 147 P CB 0.917 32.160 31.700 -0.762 0.000 1.298 148 E N -0.384 119.746 120.200 -0.118 0.000 2.280 148 E HA 0.351 4.701 4.350 0.001 0.000 0.261 148 E C -1.793 174.822 176.600 0.024 0.000 1.088 148 E CA -1.486 54.935 56.400 0.035 0.000 0.915 148 E CB -0.385 29.173 29.700 -0.237 0.000 1.141 148 E HN 0.460 nan 8.360 nan 0.000 0.433 149 P HA 0.336 nan 4.420 nan 0.000 0.328 149 P C -1.016 176.364 177.300 0.134 0.000 1.305 149 P CA -0.484 62.660 63.100 0.073 0.000 0.745 149 P CB 0.639 32.344 31.700 0.008 0.000 1.462 150 V N -1.591 118.322 119.914 -0.001 0.000 3.077 150 V HA 0.497 4.617 4.120 0.001 0.000 0.299 150 V C -1.031 175.004 176.094 -0.099 0.000 1.276 150 V CA -0.368 61.859 62.300 -0.121 0.000 0.993 150 V CB 2.256 33.789 31.823 -0.484 0.000 1.076 150 V HN 0.953 nan 8.190 nan 0.000 0.434 151 T N 1.593 116.086 114.554 -0.101 0.000 2.812 151 T HA 0.814 5.165 4.350 0.001 0.000 0.282 151 T C -1.100 173.527 174.700 -0.121 0.000 0.990 151 T CA -0.661 61.387 62.100 -0.087 0.000 0.960 151 T CB 1.494 70.323 68.868 -0.063 0.000 0.948 151 T HN 0.454 nan 8.240 nan 0.000 0.438 152 V N 4.330 124.175 119.914 -0.116 0.000 2.444 152 V HA 0.684 4.805 4.120 0.001 0.000 0.294 152 V C 0.548 176.540 176.094 -0.169 0.000 1.022 152 V CA -0.654 61.536 62.300 -0.182 0.000 0.850 152 V CB 1.461 33.184 31.823 -0.166 0.000 0.992 152 V HN 1.241 nan 8.190 nan 0.000 0.426 153 T N 0.332 114.735 114.554 -0.253 0.000 2.940 153 T HA 0.763 5.114 4.350 0.001 0.000 0.288 153 T C -1.238 173.260 174.700 -0.336 0.000 1.045 153 T CA -0.775 61.233 62.100 -0.154 0.000 1.018 153 T CB 1.929 70.757 68.868 -0.067 0.000 1.151 153 T HN 0.458 nan 8.240 nan 0.000 0.529 154 W N 0.411 121.697 121.300 -0.023 0.000 2.839 154 W HA 0.520 5.180 4.660 -0.000 0.000 0.334 154 W C -0.206 176.307 176.519 -0.010 0.000 1.064 154 W CA -0.589 56.745 57.345 -0.018 0.000 1.236 154 W CB 0.996 30.441 29.460 -0.024 0.000 1.405 154 W HN 0.746 nan 8.180 nan 0.000 0.478 155 N N 1.943 120.780 118.700 0.228 0.000 2.714 155 N HA -0.246 4.494 4.740 0.001 0.000 0.252 155 N C 0.322 175.880 175.510 0.081 0.000 1.014 155 N CA 1.747 54.878 53.050 0.134 0.000 0.735 155 N CB -1.494 37.076 38.487 0.138 0.000 0.924 155 N HN 0.552 nan 8.380 nan 0.000 0.540 156 S N -3.051 112.675 115.700 0.043 0.000 3.445 156 S HA -0.184 4.287 4.470 0.001 0.000 0.319 156 S C 1.336 175.954 174.600 0.029 0.000 1.209 156 S CA 1.846 60.057 58.200 0.017 0.000 0.934 156 S CB -1.511 61.697 63.200 0.014 0.000 0.999 156 S HN 1.645 nan 8.310 nan 0.000 0.582 157 G N -0.418 108.417 108.800 0.059 0.000 2.176 157 G HA2 -0.322 3.638 3.960 0.001 0.000 0.232 157 G HA3 -0.322 3.638 3.960 0.001 0.000 0.232 157 G C 0.933 175.865 174.900 0.054 0.000 0.986 157 G CA 1.000 46.135 45.100 0.058 0.000 0.643 157 G HN 1.620 nan 8.290 nan 0.000 0.522 158 S N -0.491 115.245 115.700 0.058 0.000 2.406 158 S HA 0.247 4.718 4.470 0.001 0.000 0.228 158 S C 1.273 175.902 174.600 0.048 0.000 1.020 158 S CA 0.698 58.926 58.200 0.046 0.000 0.965 158 S CB -0.021 63.206 63.200 0.045 0.000 0.798 158 S HN 0.551 nan 8.310 nan 0.000 0.488 159 L N 1.937 123.207 121.223 0.077 0.000 2.356 159 L HA 0.432 4.773 4.340 0.001 0.000 0.282 159 L C 1.224 178.122 176.870 0.047 0.000 1.132 159 L CA -0.231 54.641 54.840 0.054 0.000 0.923 159 L CB 0.627 42.731 42.059 0.075 0.000 1.278 159 L HN 0.382 nan 8.230 nan 0.000 0.436 160 A N 1.518 124.345 122.820 0.011 0.000 1.909 160 A HA 0.128 4.449 4.320 0.001 0.000 0.209 160 A C 1.151 178.707 177.584 -0.045 0.000 1.247 160 A CA 0.204 52.240 52.037 -0.002 0.000 0.660 160 A CB 0.111 19.109 19.000 -0.003 0.000 0.910 160 A HN 0.549 nan 8.150 nan 0.000 0.465 161 S N -0.738 114.928 115.700 -0.056 0.000 2.576 161 S HA 0.447 4.917 4.470 0.001 0.000 0.276 161 S C 1.134 175.660 174.600 -0.123 0.000 1.339 161 S CA 0.214 58.363 58.200 -0.084 0.000 1.039 161 S CB 0.932 64.095 63.200 -0.062 0.000 0.902 161 S HN 1.704 nan 8.310 nan 0.000 0.516 162 G N 0.265 108.968 108.800 -0.162 0.000 2.143 162 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 162 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 162 G C -0.035 174.708 174.900 -0.261 0.000 0.981 162 G CA 0.012 44.998 45.100 -0.190 0.000 0.665 162 G HN 0.723 nan 8.290 nan 0.000 0.528 163 V N 1.652 121.395 119.914 -0.285 0.000 2.539 163 V HA 0.646 4.767 4.120 0.001 0.000 0.292 163 V C 0.119 176.002 176.094 -0.351 0.000 1.045 163 V CA -0.706 61.440 62.300 -0.255 0.000 0.945 163 V CB 1.682 33.444 31.823 -0.103 0.000 0.993 163 V HN 0.348 nan 8.190 nan 0.000 0.464 164 H N 1.812 120.808 119.070 -0.123 0.000 2.924 164 H HA 0.427 4.983 4.556 -0.000 0.000 0.333 164 H C -0.766 174.327 175.328 -0.391 0.000 0.979 164 H CA -0.327 55.545 56.048 -0.293 0.000 1.326 164 H CB 2.142 31.743 29.762 -0.268 0.000 1.600 164 H HN 0.610 nan 8.280 nan 0.000 0.520 165 T N 4.797 119.160 114.554 -0.319 0.000 2.807 165 T HA 0.418 4.768 4.350 0.001 0.000 0.279 165 T C 0.027 174.455 174.700 -0.452 0.000 0.993 165 T CA -0.512 61.445 62.100 -0.239 0.000 0.970 165 T CB 0.659 69.511 68.868 -0.027 0.000 0.950 165 T HN 0.158 nan 8.240 nan 0.000 0.441 166 F N 2.365 122.374 119.950 0.097 0.000 2.408 166 F HA 0.545 5.073 4.527 0.002 0.000 0.325 166 F C -1.942 173.896 175.800 0.064 0.000 1.082 166 F CA -2.632 55.410 58.000 0.070 0.000 1.032 166 F CB 0.158 39.192 39.000 0.057 0.000 1.259 166 F HN 0.308 nan 8.300 nan 0.000 0.503 167 P HA 0.253 nan 4.420 nan 0.000 0.275 167 P C -1.065 176.321 177.300 0.143 0.000 1.228 167 P CA -0.432 62.747 63.100 0.132 0.000 0.786 167 P CB 0.563 32.327 31.700 0.107 0.000 0.927 168 A N 2.475 125.354 122.820 0.099 0.000 2.462 168 A HA 0.434 4.754 4.320 0.001 0.000 0.243 168 A C 0.206 177.870 177.584 0.133 0.000 1.076 168 A CA -0.148 51.958 52.037 0.115 0.000 0.773 168 A CB -0.293 18.692 19.000 -0.024 0.000 1.010 168 A HN 0.452 nan 8.150 nan 0.000 0.493 169 V N 0.638 120.656 119.914 0.174 0.000 2.667 169 V HA 0.700 4.820 4.120 0.001 0.000 0.308 169 V C -0.369 175.850 176.094 0.207 0.000 1.048 169 V CA -1.058 61.339 62.300 0.162 0.000 0.928 169 V CB 1.389 33.278 31.823 0.110 0.000 1.004 169 V HN 0.787 nan 8.190 nan 0.000 0.444 170 L N 4.850 126.177 121.223 0.173 0.000 2.255 170 L HA 0.538 4.878 4.340 0.001 0.000 0.289 170 L C 0.019 176.895 176.870 0.009 0.000 1.046 170 L CA 0.328 55.203 54.840 0.059 0.000 0.816 170 L CB 0.818 42.903 42.059 0.043 0.000 1.197 170 L HN 0.972 nan 8.230 nan 0.000 0.427 171 Q N 4.064 123.851 119.800 -0.022 0.000 2.350 171 Q HA 0.661 5.001 4.340 0.001 0.000 0.255 171 Q C 0.001 175.980 176.000 -0.036 0.000 0.951 171 Q CA -0.094 55.701 55.803 -0.013 0.000 0.751 171 Q CB 1.123 29.871 28.738 0.016 0.000 1.296 171 Q HN 0.815 nan 8.270 nan 0.000 0.453 172 S N 0.832 116.504 115.700 -0.047 0.000 3.536 172 S HA 0.019 4.489 4.470 0.001 0.000 0.281 172 S C 0.771 175.316 174.600 -0.093 0.000 1.248 172 S CA 1.031 59.199 58.200 -0.053 0.000 0.809 172 S CB -2.574 60.607 63.200 -0.031 0.000 0.997 172 S HN 1.889 nan 8.310 nan 0.000 0.641 173 D N -1.951 118.373 120.400 -0.127 0.000 2.978 173 D HA -0.089 4.552 4.640 0.001 0.000 0.205 173 D C 0.289 176.432 176.300 -0.262 0.000 1.093 173 D CA 1.729 55.613 54.000 -0.193 0.000 1.006 173 D CB -1.983 38.703 40.800 -0.189 0.000 1.116 173 D HN 1.821 nan 8.370 nan 0.000 0.419 174 L N -1.322 119.763 121.223 -0.230 0.000 2.354 174 L HA 0.773 5.114 4.340 0.001 0.000 0.264 174 L C -0.174 176.500 176.870 -0.327 0.000 1.008 174 L CA -1.363 53.331 54.840 -0.244 0.000 0.819 174 L CB 1.912 43.917 42.059 -0.090 0.000 1.339 174 L HN 0.211 nan 8.230 nan 0.000 0.420 175 Y N 0.069 120.205 120.300 -0.274 0.000 2.301 175 Y HA 0.472 5.023 4.550 0.002 0.000 0.325 175 Y C 0.393 176.100 175.900 -0.323 0.000 1.203 175 Y CA -0.476 57.367 58.100 -0.429 0.000 1.255 175 Y CB 1.624 39.566 38.460 -0.863 0.000 1.232 175 Y HN 0.359 nan 8.280 nan 0.000 0.501 176 T N 4.729 119.368 114.554 0.142 0.000 2.921 176 T HA 0.646 4.996 4.350 0.001 0.000 0.297 176 T C -1.171 173.698 174.700 0.282 0.000 1.013 176 T CA -0.683 61.569 62.100 0.254 0.000 0.990 176 T CB 0.882 69.849 68.868 0.166 0.000 1.023 176 T HN 0.481 nan 8.240 nan 0.000 0.447 177 L N 0.243 121.660 121.223 0.324 0.000 2.301 177 L HA 1.058 5.398 4.340 0.001 0.000 0.249 177 L C -0.511 176.483 176.870 0.206 0.000 1.069 177 L CA -0.800 54.186 54.840 0.245 0.000 0.865 177 L CB 1.431 43.634 42.059 0.240 0.000 1.467 177 L HN 0.497 nan 8.230 nan 0.000 0.419 178 S N -0.883 114.966 115.700 0.248 0.000 2.618 178 S HA 0.856 5.326 4.470 0.001 0.000 0.277 178 S C -1.140 173.699 174.600 0.398 0.000 1.138 178 S CA -0.573 57.788 58.200 0.269 0.000 0.844 178 S CB 1.750 65.079 63.200 0.215 0.000 1.127 178 S HN 0.930 nan 8.310 nan 0.000 0.474 179 S N 0.739 116.680 115.700 0.400 0.000 2.588 179 S HA 0.871 5.342 4.470 0.001 0.000 0.275 179 S C -1.442 173.494 174.600 0.559 0.000 1.130 179 S CA -0.436 58.055 58.200 0.486 0.000 0.855 179 S CB 1.413 64.885 63.200 0.452 0.000 1.116 179 S HN 1.022 nan 8.310 nan 0.000 0.472 180 S N 1.049 117.015 115.700 0.443 0.000 2.556 180 S HA 0.832 5.302 4.470 0.001 0.000 0.271 180 S C -1.224 173.194 174.600 -0.304 0.000 1.135 180 S CA -0.667 57.611 58.200 0.131 0.000 0.858 180 S CB 1.099 64.430 63.200 0.219 0.000 1.114 180 S HN 1.039 nan 8.310 nan 0.000 0.468 181 V N 0.198 119.665 119.914 -0.746 0.000 2.823 181 V HA 0.793 4.913 4.120 0.001 0.000 0.312 181 V C -0.340 175.494 176.094 -0.433 0.000 1.072 181 V CA -0.701 61.148 62.300 -0.751 0.000 0.937 181 V CB 1.622 32.809 31.823 -1.060 0.000 1.013 181 V HN 0.969 nan 8.190 nan 0.000 0.430 182 T N 3.298 117.686 114.554 -0.276 0.000 2.786 182 T HA 0.715 5.065 4.350 0.001 0.000 0.283 182 T C -0.277 174.331 174.700 -0.154 0.000 0.992 182 T CA -0.434 61.560 62.100 -0.175 0.000 0.954 182 T CB 1.381 70.198 68.868 -0.084 0.000 0.934 182 T HN 1.026 nan 8.240 nan 0.000 0.440 183 V N 1.640 121.478 119.914 -0.127 0.000 3.001 183 V HA 0.788 4.908 4.120 0.001 0.000 0.314 183 V C -3.079 173.008 176.094 -0.012 0.000 1.099 183 V CA -3.519 58.741 62.300 -0.067 0.000 0.989 183 V CB 1.672 33.464 31.823 -0.053 0.000 1.040 183 V HN 0.449 nan 8.190 nan 0.000 0.434 184 P HA 0.199 nan 4.420 nan 0.000 0.271 184 P C 0.941 178.283 177.300 0.071 0.000 1.220 184 P CA 0.239 63.359 63.100 0.032 0.000 0.768 184 P CB 0.907 32.624 31.700 0.028 0.000 0.848 185 S N 1.333 117.080 115.700 0.078 0.000 2.465 185 S HA -0.184 4.287 4.470 0.001 0.000 0.241 185 S C 1.710 176.372 174.600 0.104 0.000 1.000 185 S CA 1.364 59.638 58.200 0.124 0.000 0.964 185 S CB -1.245 62.016 63.200 0.101 0.000 0.763 185 S HN 0.549 nan 8.310 nan 0.000 0.512 186 S N 1.704 117.444 115.700 0.068 0.000 2.507 186 S HA -0.068 4.403 4.470 0.001 0.000 0.235 186 S C 1.608 176.241 174.600 0.056 0.000 0.988 186 S CA 1.003 59.232 58.200 0.048 0.000 0.944 186 S CB -0.958 62.261 63.200 0.032 0.000 0.762 186 S HN 0.797 nan 8.310 nan 0.000 0.526 187 T N -4.484 110.127 114.554 0.095 0.000 3.044 187 T HA 0.341 4.691 4.350 0.001 0.000 0.260 187 T C -0.505 174.312 174.700 0.195 0.000 1.019 187 T CA -0.701 61.464 62.100 0.108 0.000 0.921 187 T CB -0.352 68.574 68.868 0.096 0.000 1.053 187 T HN 0.548 nan 8.240 nan 0.000 0.533 188 W N 2.344 123.647 121.300 0.005 0.000 3.439 188 W HA 0.508 5.169 4.660 0.002 0.000 0.323 188 W C -2.684 173.841 176.519 0.010 0.000 1.174 188 W CA -2.035 55.317 57.345 0.011 0.000 1.224 188 W CB 2.035 31.501 29.460 0.010 0.000 1.348 188 W HN -0.237 nan 8.180 nan 0.000 0.498 189 P HA -0.000 nan 4.420 nan 0.000 0.253 189 P C 0.978 178.000 177.300 -0.463 0.000 1.459 189 P CA 0.733 63.093 63.100 -1.234 0.000 0.908 189 P CB 0.179 30.959 31.700 -1.533 0.000 1.470 190 S N -1.178 114.395 115.700 -0.211 0.000 2.383 190 S HA -0.062 4.409 4.470 0.001 0.000 0.227 190 S C 0.886 175.457 174.600 -0.047 0.000 1.026 190 S CA 0.647 58.784 58.200 -0.105 0.000 0.981 190 S CB -0.429 62.742 63.200 -0.049 0.000 0.818 190 S HN 0.103 nan 8.310 nan 0.000 0.472 191 E N 1.181 121.390 120.200 0.015 0.000 2.235 191 E HA 0.455 4.805 4.350 0.001 0.000 0.265 191 E C -0.845 175.850 176.600 0.158 0.000 0.940 191 E CA -0.552 55.894 56.400 0.076 0.000 0.819 191 E CB 1.193 30.949 29.700 0.093 0.000 1.206 191 E HN 0.112 nan 8.360 nan 0.000 0.409 192 T N 0.744 115.389 114.554 0.153 0.000 2.832 192 T HA 0.314 4.665 4.350 0.001 0.000 0.296 192 T C -0.065 174.788 174.700 0.255 0.000 0.968 192 T CA -0.334 61.889 62.100 0.206 0.000 1.107 192 T CB 0.489 69.439 68.868 0.136 0.000 0.916 192 T HN 0.076 nan 8.240 nan 0.000 0.517 193 V N 4.293 124.408 119.914 0.335 0.000 2.407 193 V HA 0.481 4.601 4.120 0.001 0.000 0.291 193 V C 0.028 176.295 176.094 0.290 0.000 1.018 193 V CA -0.670 61.799 62.300 0.282 0.000 0.842 193 V CB 1.883 33.800 31.823 0.157 0.000 0.996 193 V HN 1.010 nan 8.190 nan 0.000 0.426 194 T N 3.512 118.221 114.554 0.259 0.000 2.876 194 T HA 0.453 4.803 4.350 0.001 0.000 0.289 194 T C -0.296 174.405 174.700 0.003 0.000 1.014 194 T CA -0.479 61.701 62.100 0.132 0.000 0.986 194 T CB 1.478 70.388 68.868 0.069 0.000 1.021 194 T HN 0.925 nan 8.240 nan 0.000 0.458 195 c N 2.445 120.848 118.600 -0.328 0.000 2.358 195 c HA 0.767 5.338 4.570 0.001 0.000 0.342 195 c C -0.281 173.539 174.090 -0.450 0.000 1.234 195 c CA -1.075 54.761 56.329 -0.823 0.000 1.969 195 c CB -0.650 40.940 42.510 -1.533 0.000 2.346 195 c HN 0.921 nan 8.230 nan 0.000 0.525 196 N N 1.990 120.442 118.700 -0.414 0.000 2.476 196 N HA 0.567 5.307 4.740 0.001 0.000 0.257 196 N C -1.148 174.212 175.510 -0.250 0.000 0.970 196 N CA -0.484 52.419 53.050 -0.246 0.000 0.938 196 N CB 1.810 40.198 38.487 -0.164 0.000 1.144 196 N HN 0.628 nan 8.380 nan 0.000 0.500 197 V N 1.290 121.075 119.914 -0.215 0.000 2.417 197 V HA 0.776 4.896 4.120 0.001 0.000 0.291 197 V C -0.155 175.855 176.094 -0.141 0.000 1.024 197 V CA -0.780 61.399 62.300 -0.201 0.000 0.861 197 V CB 1.224 32.910 31.823 -0.228 0.000 0.985 197 V HN 0.770 nan 8.190 nan 0.000 0.436 198 A N 3.293 126.042 122.820 -0.118 0.000 2.331 198 A HA 0.659 4.980 4.320 0.001 0.000 0.320 198 A C -0.518 177.054 177.584 -0.020 0.000 1.138 198 A CA -0.485 51.514 52.037 -0.064 0.000 0.790 198 A CB 0.638 19.602 19.000 -0.060 0.000 1.206 198 A HN 0.996 nan 8.150 nan 0.000 0.470 199 H N 4.416 123.415 119.070 -0.119 0.000 2.530 199 H HA 0.263 4.820 4.556 0.000 0.000 0.246 199 H C -2.182 173.115 175.328 -0.053 0.000 1.346 199 H CA -2.005 53.980 56.048 -0.105 0.000 1.424 199 H CB 1.234 30.935 29.762 -0.101 0.000 1.445 199 H HN 0.391 nan 8.280 nan 0.000 0.511 200 P HA -0.281 nan 4.420 nan 0.000 0.219 200 P C 1.443 178.579 177.300 -0.274 0.000 1.158 200 P CA 2.478 65.474 63.100 -0.173 0.000 0.895 200 P CB 0.210 31.838 31.700 -0.120 0.000 0.792 201 A N -0.269 122.252 122.820 -0.499 0.000 1.892 201 A HA -0.230 4.090 4.320 0.001 0.000 0.218 201 A C 2.241 179.656 177.584 -0.282 0.000 1.188 201 A CA 2.722 54.513 52.037 -0.410 0.000 0.631 201 A CB -1.638 17.079 19.000 -0.471 0.000 0.822 201 A HN 0.380 nan 8.150 nan 0.000 0.447 202 S N -1.520 113.973 115.700 -0.344 0.000 2.603 202 S HA 0.389 4.860 4.470 0.001 0.000 0.220 202 S C 1.072 175.652 174.600 -0.034 0.000 0.967 202 S CA 1.235 59.413 58.200 -0.036 0.000 0.920 202 S CB -0.863 62.449 63.200 0.187 0.000 0.773 202 S HN 1.995 nan 8.310 nan 0.000 0.529 203 S N 0.533 116.182 115.700 -0.086 0.000 3.614 203 S HA -0.112 4.359 4.470 0.001 0.000 0.360 203 S C 0.448 175.035 174.600 -0.021 0.000 1.023 203 S CA 0.936 59.105 58.200 -0.052 0.000 1.114 203 S CB -2.579 60.599 63.200 -0.036 0.000 0.907 203 S HN 1.371 nan 8.310 nan 0.000 0.470 204 T N -2.321 112.231 114.554 -0.004 0.000 2.912 204 T HA 0.806 5.156 4.350 0.001 0.000 0.288 204 T C -0.734 173.960 174.700 -0.010 0.000 1.030 204 T CA -0.796 61.307 62.100 0.005 0.000 1.020 204 T CB 1.992 70.878 68.868 0.030 0.000 1.056 204 T HN 0.719 nan 8.240 nan 0.000 0.480 205 K N 1.915 122.300 120.400 -0.026 0.000 2.716 205 K HA 0.504 4.824 4.320 0.001 0.000 0.249 205 K C -1.057 175.511 176.600 -0.053 0.000 1.004 205 K CA -0.793 55.467 56.287 -0.045 0.000 0.968 205 K CB 0.893 33.369 32.500 -0.041 0.000 1.214 205 K HN 0.879 nan 8.250 nan 0.000 0.476 206 V N -0.012 119.857 119.914 -0.075 0.000 2.667 206 V HA 0.752 4.872 4.120 0.001 0.000 0.308 206 V C -0.804 175.230 176.094 -0.100 0.000 1.048 206 V CA -0.521 61.731 62.300 -0.079 0.000 0.928 206 V CB 1.855 33.625 31.823 -0.088 0.000 1.004 206 V HN 0.574 nan 8.190 nan 0.000 0.444 207 D N 3.096 123.449 120.400 -0.078 0.000 2.256 207 D HA 0.808 5.448 4.640 0.001 0.000 0.246 207 D C -0.325 175.935 176.300 -0.066 0.000 1.042 207 D CA 0.197 54.148 54.000 -0.082 0.000 0.841 207 D CB 1.893 42.665 40.800 -0.048 0.000 1.223 207 D HN 1.155 nan 8.370 nan 0.000 0.470 208 A N 2.163 124.935 122.820 -0.080 0.000 2.357 208 A HA 0.382 4.702 4.320 0.001 0.000 0.295 208 A C -0.224 177.370 177.584 0.016 0.000 1.121 208 A CA -0.836 51.182 52.037 -0.030 0.000 0.742 208 A CB 0.918 19.893 19.000 -0.042 0.000 1.181 208 A HN 0.374 nan 8.150 nan 0.000 0.454 209 K N 3.414 123.853 120.400 0.066 0.000 2.322 209 K HA 0.356 4.676 4.320 0.001 0.000 0.283 209 K C -0.481 176.228 176.600 0.183 0.000 1.042 209 K CA -0.422 55.942 56.287 0.129 0.000 0.958 209 K CB 0.329 32.903 32.500 0.124 0.000 0.984 209 K HN 0.577 nan 8.250 nan 0.000 0.473 210 I N 5.369 126.094 120.570 0.258 0.000 2.337 210 I HA 0.153 4.324 4.170 0.001 0.000 0.291 210 I C -0.083 176.349 176.117 0.525 0.000 1.046 210 I CA -0.554 60.927 61.300 0.302 0.000 1.324 210 I CB 0.758 38.845 38.000 0.146 0.000 1.409 210 I HN 0.294 nan 8.210 nan 0.000 0.494 211 V N 8.436 128.601 119.914 0.419 0.000 2.628 211 V HA 0.413 4.534 4.120 0.001 0.000 0.306 211 V C -2.096 174.229 176.094 0.384 0.000 1.045 211 V CA -1.742 60.765 62.300 0.346 0.000 0.905 211 V CB 2.038 33.967 31.823 0.177 0.000 0.997 211 V HN 0.601 nan 8.190 nan 0.000 0.436 212 P HA 0.221 nan 4.420 nan 0.000 0.269 212 P C -0.358 177.028 177.300 0.142 0.000 1.209 212 P CA -0.255 62.962 63.100 0.196 0.000 0.776 212 P CB 0.419 32.053 31.700 -0.109 0.000 0.876 213 R N 0.000 120.590 120.500 0.149 0.000 2.786 213 R HA 0.000 4.340 4.340 0.001 0.000 0.208 213 R CA 0.000 56.155 56.100 0.092 0.000 0.921 213 R CB 0.000 30.351 30.300 0.086 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535