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 1tqc_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI SCKASGYTFT NYGMNLVKQA PGKGFEWMGW DATA SEQUENCE ITFTGEPTYA DDFKGRFVFS LDTSASTAYL QLKNEDTATY FFTRGTXXXX DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 0.000 175.991 176.000 -0.015 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 I N 3.187 123.719 120.570 -0.064 0.000 2.347 2 I HA 0.150 4.321 4.170 0.001 0.000 0.294 2 I C 0.223 176.299 176.117 -0.069 0.000 1.090 2 I CA 0.203 61.425 61.300 -0.129 0.000 1.314 2 I CB 0.644 38.345 38.000 -0.497 0.000 1.423 2 I HN 0.316 nan 8.210 nan 0.000 0.503 3 Q N 6.341 126.154 119.800 0.022 0.000 2.423 3 Q HA 0.794 5.135 4.340 0.001 0.000 0.278 3 Q C -1.677 174.374 176.000 0.084 0.000 1.097 3 Q CA -1.122 54.720 55.803 0.065 0.000 0.809 3 Q CB 2.755 31.520 28.738 0.045 0.000 1.391 3 Q HN 0.376 nan 8.270 nan 0.000 0.428 4 L N 1.561 122.847 121.223 0.105 0.000 2.404 4 L HA 0.517 4.858 4.340 0.001 0.000 0.272 4 L C -1.294 175.602 176.870 0.044 0.000 0.980 4 L CA -0.491 54.397 54.840 0.080 0.000 0.836 4 L CB 2.344 44.489 42.059 0.144 0.000 1.238 4 L HN 0.586 nan 8.230 nan 0.000 0.408 5 V N 3.280 123.175 119.914 -0.033 0.000 2.448 5 V HA 0.491 4.612 4.120 0.001 0.000 0.295 5 V C -0.109 175.913 176.094 -0.120 0.000 1.025 5 V CA -0.665 61.609 62.300 -0.044 0.000 0.859 5 V CB 1.690 33.486 31.823 -0.045 0.000 0.988 5 V HN 0.710 nan 8.190 nan 0.000 0.431 6 Q N 1.793 121.541 119.800 -0.086 0.000 2.205 6 Q HA 0.530 4.871 4.340 0.001 0.000 0.249 6 Q C 0.335 176.283 176.000 -0.086 0.000 0.948 6 Q CA -0.521 55.204 55.803 -0.130 0.000 0.895 6 Q CB 1.743 30.467 28.738 -0.024 0.000 1.249 6 Q HN 0.899 nan 8.270 nan 0.000 0.458 7 S N -0.045 115.603 115.700 -0.087 0.000 2.584 7 S HA 0.304 4.775 4.470 0.001 0.000 0.270 7 S C 0.619 175.207 174.600 -0.021 0.000 1.346 7 S CA -0.424 57.747 58.200 -0.048 0.000 1.018 7 S CB 0.509 63.691 63.200 -0.029 0.000 0.899 7 S HN 0.714 nan 8.310 nan 0.000 0.542 8 G N 1.212 110.000 108.800 -0.021 0.000 2.750 8 G HA2 0.394 4.355 3.960 0.001 0.000 0.250 8 G HA3 0.394 4.355 3.960 0.001 0.000 0.250 8 G C -2.612 172.280 174.900 -0.013 0.000 1.230 8 G CA -1.165 43.923 45.100 -0.020 0.000 0.883 8 G HN 0.641 nan 8.290 nan 0.000 0.573 9 P HA 0.151 nan 4.420 nan 0.000 0.268 9 P C -0.407 176.880 177.300 -0.021 0.000 1.208 9 P CA 0.391 63.479 63.100 -0.020 0.000 0.777 9 P CB 0.646 32.325 31.700 -0.037 0.000 0.875 10 E N 1.272 121.466 120.200 -0.011 0.000 2.314 10 E HA 0.478 4.829 4.350 0.001 0.000 0.272 10 E C -1.357 175.233 176.600 -0.017 0.000 0.884 10 E CA -0.755 55.639 56.400 -0.011 0.000 0.753 10 E CB 2.378 32.084 29.700 0.011 0.000 1.213 10 E HN 0.169 nan 8.360 nan 0.000 0.432 11 L N 2.597 123.805 121.223 -0.026 0.000 2.372 11 L HA 0.468 4.809 4.340 0.001 0.000 0.274 11 L C -1.299 175.577 176.870 0.009 0.000 0.988 11 L CA -0.276 54.551 54.840 -0.022 0.000 0.833 11 L CB 0.818 42.845 42.059 -0.054 0.000 1.236 11 L HN 0.242 nan 8.230 nan 0.000 0.410 12 K N 3.881 124.300 120.400 0.032 0.000 2.443 12 K HA 0.535 4.856 4.320 0.001 0.000 0.251 12 K C -0.984 175.649 176.600 0.055 0.000 0.972 12 K CA -0.878 55.429 56.287 0.034 0.000 0.833 12 K CB 2.500 35.013 32.500 0.020 0.000 1.317 12 K HN 0.518 nan 8.250 nan 0.000 0.441 13 K N 1.489 121.917 120.400 0.045 0.000 2.098 13 K HA 0.363 4.684 4.320 0.001 0.000 0.261 13 K C -2.400 174.224 176.600 0.040 0.000 0.987 13 K CA -1.823 54.496 56.287 0.052 0.000 0.916 13 K CB 0.533 33.058 32.500 0.041 0.000 1.039 13 K HN 0.157 nan 8.250 nan 0.000 0.455 14 P HA -0.049 nan 4.420 nan 0.000 0.264 14 P C 0.392 177.701 177.300 0.015 0.000 1.193 14 P CA 0.995 64.115 63.100 0.033 0.000 0.763 14 P CB 0.563 32.286 31.700 0.038 0.000 0.810 15 G N 1.720 110.521 108.800 0.002 0.000 2.217 15 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 15 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 15 G C 0.225 175.113 174.900 -0.021 0.000 0.990 15 G CA -0.260 44.833 45.100 -0.012 0.000 0.627 15 G HN 0.524 nan 8.290 nan 0.000 0.522 16 E N 0.255 120.446 120.200 -0.015 0.000 2.322 16 E HA 0.607 4.958 4.350 0.001 0.000 0.257 16 E C 0.110 176.686 176.600 -0.040 0.000 1.155 16 E CA 0.076 56.463 56.400 -0.021 0.000 0.936 16 E CB 0.764 30.459 29.700 -0.007 0.000 1.130 16 E HN 0.188 nan 8.360 nan 0.000 0.465 17 T N 0.064 114.593 114.554 -0.043 0.000 2.940 17 T HA 0.575 4.925 4.350 0.001 0.000 0.288 17 T C -0.758 173.913 174.700 -0.048 0.000 1.045 17 T CA -0.810 61.253 62.100 -0.062 0.000 1.018 17 T CB 1.506 70.336 68.868 -0.064 0.000 1.151 17 T HN 0.363 nan 8.240 nan 0.000 0.529 18 V N -1.038 118.841 119.914 -0.058 0.000 3.087 18 V HA 0.783 4.904 4.120 0.001 0.000 0.306 18 V C -1.334 174.751 176.094 -0.015 0.000 1.187 18 V CA -1.062 61.218 62.300 -0.033 0.000 0.999 18 V CB 2.144 33.944 31.823 -0.040 0.000 1.049 18 V HN 0.812 nan 8.190 nan 0.000 0.431 19 K N 3.326 123.744 120.400 0.029 0.000 2.664 19 K HA 0.622 4.942 4.320 0.001 0.000 0.234 19 K C -1.252 175.435 176.600 0.145 0.000 0.980 19 K CA -0.561 55.783 56.287 0.095 0.000 0.996 19 K CB 1.245 33.797 32.500 0.087 0.000 1.190 19 K HN 0.827 nan 8.250 nan 0.000 0.479 20 I N 2.509 123.171 120.570 0.153 0.000 2.472 20 I HA 0.134 4.305 4.170 0.001 0.000 0.290 20 I C 0.590 176.824 176.117 0.196 0.000 1.016 20 I CA -0.148 61.249 61.300 0.161 0.000 1.348 20 I CB 1.579 39.682 38.000 0.171 0.000 1.417 20 I HN 0.544 nan 8.210 nan 0.000 0.521 21 S N 5.280 120.971 115.700 -0.015 0.000 2.677 21 S HA 0.733 5.204 4.470 0.001 0.000 0.304 21 S C -0.887 173.332 174.600 -0.634 0.000 1.108 21 S CA -0.717 57.247 58.200 -0.393 0.000 0.944 21 S CB 2.141 65.057 63.200 -0.473 0.000 1.127 21 S HN 0.808 nan 8.310 nan 0.000 0.511 22 C N 1.154 119.899 119.300 -0.925 0.000 2.782 22 C HA 0.768 5.229 4.460 0.001 0.000 0.328 22 C C -1.591 173.066 174.990 -0.555 0.000 1.145 22 C CA -0.462 58.034 59.018 -0.870 0.000 1.358 22 C CB 0.681 27.480 27.740 -1.570 0.000 1.841 22 C HN 1.074 nan 8.230 nan 0.000 0.477 23 K N 3.548 123.735 120.400 -0.354 0.000 2.358 23 K HA 0.729 5.049 4.320 0.001 0.000 0.260 23 K C -0.126 176.369 176.600 -0.175 0.000 0.956 23 K CA 0.039 56.158 56.287 -0.279 0.000 0.834 23 K CB 1.823 34.183 32.500 -0.233 0.000 1.102 23 K HN 0.878 nan 8.250 nan 0.000 0.431 24 A N 1.850 124.566 122.820 -0.173 0.000 2.286 24 A HA 0.739 5.059 4.320 0.001 0.000 0.286 24 A C -0.592 176.886 177.584 -0.176 0.000 1.097 24 A CA -0.349 51.648 52.037 -0.068 0.000 0.821 24 A CB 0.627 19.666 19.000 0.065 0.000 1.076 24 A HN 0.737 nan 8.150 nan 0.000 0.490 25 S N -0.697 114.923 115.700 -0.133 0.000 2.586 25 S HA 0.567 5.038 4.470 0.001 0.000 0.296 25 S C -0.007 174.556 174.600 -0.062 0.000 1.120 25 S CA 0.348 58.464 58.200 -0.140 0.000 0.927 25 S CB 0.706 63.847 63.200 -0.098 0.000 1.114 25 S HN 2.679 nan 8.310 nan 0.000 0.453 26 G N 1.202 109.958 108.800 -0.074 0.000 2.367 26 G HA2 0.045 4.006 3.960 0.001 0.000 0.181 26 G HA3 0.045 4.006 3.960 0.001 0.000 0.181 26 G C -0.381 174.572 174.900 0.088 0.000 1.000 26 G CA 0.513 45.619 45.100 0.011 0.000 0.693 26 G HN 2.124 nan 8.290 nan 0.000 0.480 27 Y N -0.654 119.620 120.300 -0.042 0.000 2.655 27 Y HA 0.760 5.310 4.550 0.001 0.000 0.336 27 Y C -0.065 175.893 175.900 0.098 0.000 1.154 27 Y CA -0.914 57.192 58.100 0.009 0.000 1.055 27 Y CB 0.435 38.842 38.460 -0.089 0.000 1.295 27 Y HN 0.051 nan 8.280 nan 0.000 0.465 28 T N 3.552 118.254 114.554 0.247 0.000 2.750 28 T HA 0.037 4.388 4.350 0.001 0.000 0.286 28 T C 0.605 175.439 174.700 0.222 0.000 0.911 28 T CA 0.054 62.246 62.100 0.154 0.000 1.130 28 T CB -0.296 68.667 68.868 0.158 0.000 0.873 28 T HN 0.639 nan 8.240 nan 0.000 0.536 29 F N 4.003 123.843 119.950 -0.184 0.000 2.087 29 F HA -0.193 4.335 4.527 0.002 0.000 0.299 29 F C 2.425 178.321 175.800 0.161 0.000 1.100 29 F CA 2.002 59.936 58.000 -0.109 0.000 1.226 29 F CB -0.473 38.440 39.000 -0.145 0.000 0.983 29 F HN 0.572 nan 8.300 nan 0.000 0.479 30 T N -2.445 112.194 114.554 0.141 0.000 3.366 30 T HA 0.118 4.469 4.350 0.001 0.000 0.249 30 T C 1.060 175.740 174.700 -0.033 0.000 1.028 30 T CA 0.007 62.126 62.100 0.031 0.000 0.938 30 T CB -0.584 68.336 68.868 0.087 0.000 1.046 30 T HN 0.208 nan 8.240 nan 0.000 0.587 31 N N 0.023 118.744 118.700 0.035 0.000 2.227 31 N HA 0.193 4.934 4.740 0.001 0.000 0.196 31 N C -1.054 174.305 175.510 -0.252 0.000 1.142 31 N CA 0.065 53.028 53.050 -0.146 0.000 0.887 31 N CB 0.685 39.049 38.487 -0.205 0.000 1.022 31 N HN 0.501 nan 8.380 nan 0.000 0.500 32 Y N -0.256 120.060 120.300 0.027 0.000 2.462 32 Y HA 0.594 5.146 4.550 0.003 0.000 0.346 32 Y C 0.914 176.814 175.900 -0.001 0.000 0.976 32 Y CA -1.149 56.950 58.100 -0.002 0.000 1.044 32 Y CB 1.653 40.083 38.460 -0.051 0.000 1.230 32 Y HN -0.205 nan 8.280 nan 0.000 0.455 33 G N 2.227 111.143 108.800 0.194 0.000 2.504 33 G HA2 0.609 4.570 3.960 0.001 0.000 0.288 33 G HA3 0.609 4.570 3.960 0.001 0.000 0.288 33 G C -0.834 174.172 174.900 0.178 0.000 1.182 33 G CA -0.853 44.389 45.100 0.238 0.000 0.894 33 G HN 0.491 nan 8.290 nan 0.000 0.521 34 M N 1.044 120.764 119.600 0.199 0.000 2.456 34 M HA 0.336 4.817 4.480 0.001 0.000 0.324 34 M C -0.715 175.668 176.300 0.139 0.000 1.124 34 M CA -0.883 54.489 55.300 0.120 0.000 0.959 34 M CB 2.218 34.877 32.600 0.098 0.000 1.692 34 M HN 0.361 nan 8.290 nan 0.000 0.444 35 N N 1.708 120.424 118.700 0.027 0.000 2.404 35 N HA 0.723 5.463 4.740 0.001 0.000 0.297 35 N C -1.577 173.760 175.510 -0.289 0.000 1.163 35 N CA -0.490 52.556 53.050 -0.006 0.000 0.864 35 N CB 1.947 40.495 38.487 0.101 0.000 1.247 35 N HN 0.385 nan 8.380 nan 0.000 0.510 36 L N 0.904 121.829 121.223 -0.497 0.000 2.362 36 L HA 0.553 4.894 4.340 0.001 0.000 0.275 36 L C -0.479 176.097 176.870 -0.490 0.000 0.998 36 L CA -0.708 53.738 54.840 -0.657 0.000 0.820 36 L CB 1.931 43.377 42.059 -1.022 0.000 1.270 36 L HN 0.145 nan 8.230 nan 0.000 0.415 37 V N 2.582 122.310 119.914 -0.311 0.000 2.735 37 V HA 0.550 4.671 4.120 0.001 0.000 0.310 37 V C -0.317 175.802 176.094 0.042 0.000 1.061 37 V CA -0.913 61.309 62.300 -0.131 0.000 0.913 37 V CB 2.222 33.916 31.823 -0.215 0.000 1.005 37 V HN 0.691 nan 8.190 nan 0.000 0.428 38 K N 2.874 123.307 120.400 0.054 0.000 2.221 38 K HA 0.728 5.049 4.320 0.001 0.000 0.243 38 K C -0.933 175.775 176.600 0.181 0.000 0.968 38 K CA -0.664 55.609 56.287 -0.024 0.000 0.846 38 K CB 1.776 34.263 32.500 -0.022 0.000 1.141 38 K HN 0.731 nan 8.250 nan 0.000 0.434 39 Q N 2.434 122.280 119.800 0.077 0.000 2.709 39 Q HA 0.356 4.697 4.340 0.001 0.000 0.232 39 Q C -1.576 174.459 176.000 0.060 0.000 0.856 39 Q CA -0.515 55.410 55.803 0.203 0.000 0.788 39 Q CB 1.531 30.544 28.738 0.459 0.000 1.386 39 Q HN 0.790 nan 8.270 nan 0.000 0.453 40 A N 4.099 126.953 122.820 0.057 0.000 2.366 40 A HA 0.541 4.861 4.320 0.001 0.000 0.250 40 A C -2.304 175.317 177.584 0.061 0.000 1.099 40 A CA -0.941 51.130 52.037 0.056 0.000 0.794 40 A CB -0.180 18.868 19.000 0.081 0.000 1.056 40 A HN 0.577 nan 8.150 nan 0.000 0.499 41 P HA 0.275 nan 4.420 nan 0.000 0.267 41 P C 1.002 178.336 177.300 0.057 0.000 1.205 41 P CA 1.776 64.920 63.100 0.074 0.000 0.765 41 P CB 0.693 32.454 31.700 0.102 0.000 0.828 42 G N 2.480 111.304 108.800 0.040 0.000 2.284 42 G HA2 -0.303 3.658 3.960 0.001 0.000 0.261 42 G HA3 -0.303 3.658 3.960 0.001 0.000 0.261 42 G C 0.412 175.308 174.900 -0.006 0.000 0.997 42 G CA 0.262 45.373 45.100 0.018 0.000 0.621 42 G HN 0.517 nan 8.290 nan 0.000 0.534 43 K N 0.560 120.962 120.400 0.003 0.000 2.318 43 K HA 0.538 4.859 4.320 0.001 0.000 0.243 43 K C 1.240 177.798 176.600 -0.070 0.000 1.047 43 K CA -0.187 56.095 56.287 -0.009 0.000 0.937 43 K CB 0.359 32.879 32.500 0.033 0.000 1.225 43 K HN 0.276 nan 8.250 nan 0.000 0.506 44 G N -0.003 108.761 108.800 -0.060 0.000 2.568 44 G HA2 0.370 4.331 3.960 0.001 0.000 0.293 44 G HA3 0.370 4.331 3.960 0.001 0.000 0.293 44 G C -0.868 174.016 174.900 -0.028 0.000 1.347 44 G CA -0.856 44.154 45.100 -0.151 0.000 1.039 44 G HN 0.373 nan 8.290 nan 0.000 0.523 45 F N -0.023 119.977 119.950 0.084 0.000 2.456 45 F HA 0.302 4.830 4.527 0.002 0.000 0.358 45 F C 0.808 176.696 175.800 0.147 0.000 1.095 45 F CA -0.117 57.960 58.000 0.129 0.000 1.216 45 F CB 1.164 40.264 39.000 0.168 0.000 1.125 45 F HN 0.302 nan 8.300 nan 0.000 0.549 46 E N 4.364 124.794 120.200 0.383 0.000 2.191 46 E HA 0.109 4.460 4.350 0.001 0.000 0.263 46 E C -1.593 175.168 176.600 0.268 0.000 0.881 46 E CA -0.919 55.666 56.400 0.308 0.000 0.757 46 E CB 0.956 30.828 29.700 0.288 0.000 1.147 46 E HN 0.608 nan 8.360 nan 0.000 0.414 47 W N 6.947 128.301 121.300 0.090 0.000 2.419 47 W HA 0.149 4.810 4.660 0.001 0.000 0.312 47 W C 0.297 176.815 176.519 -0.002 0.000 1.323 47 W CA -0.045 57.304 57.345 0.007 0.000 1.293 47 W CB 0.588 30.061 29.460 0.023 0.000 1.324 47 W HN 0.728 nan 8.180 nan 0.000 0.512 48 M N 4.919 124.101 119.600 -0.697 0.000 2.388 48 M HA 0.241 4.722 4.480 0.001 0.000 0.265 48 M C 1.225 177.016 176.300 -0.848 0.000 1.088 48 M CA 1.346 56.081 55.300 -0.943 0.000 1.134 48 M CB -0.207 31.776 32.600 -1.029 0.000 1.384 48 M HN 0.629 nan 8.290 nan 0.000 0.447 49 G N -0.353 107.451 108.800 -1.661 0.000 2.339 49 G HA2 0.126 4.087 3.960 0.001 0.000 0.275 49 G HA3 0.126 4.087 3.960 0.001 0.000 0.275 49 G C -2.401 172.117 174.900 -0.636 0.000 1.323 49 G CA -0.524 43.710 45.100 -1.443 0.000 0.927 49 G HN 0.375 nan 8.290 nan 0.000 0.486 50 W N -0.676 120.449 121.300 -0.292 0.000 3.003 50 W HA 0.832 5.493 4.660 0.001 0.000 0.362 50 W C -1.045 175.428 176.519 -0.077 0.000 1.213 50 W CA -0.978 56.286 57.345 -0.134 0.000 1.157 50 W CB 0.096 29.644 29.460 0.146 0.000 1.493 50 W HN 0.804 nan 8.180 nan 0.000 0.589 51 I N 0.057 120.591 120.570 -0.061 0.000 4.300 51 I HA 0.532 4.703 4.170 0.001 0.000 0.225 51 I C 1.083 177.111 176.117 -0.149 0.000 0.969 51 I CA -0.246 60.892 61.300 -0.271 0.000 1.550 51 I CB 1.511 39.469 38.000 -0.070 0.000 1.257 51 I HN 0.520 nan 8.210 nan 0.000 0.395 52 T N -3.591 111.002 114.554 0.065 0.000 3.191 52 T HA 0.243 4.593 4.350 0.001 0.000 0.285 52 T C 0.792 175.581 174.700 0.147 0.000 0.887 52 T CA -0.282 61.803 62.100 -0.025 0.000 0.881 52 T CB -0.036 68.599 68.868 -0.388 0.000 1.217 52 T HN 0.531 nan 8.240 nan 0.000 0.591 53 F N 1.873 121.828 119.950 0.008 0.000 2.243 53 F HA 0.141 4.667 4.527 -0.000 0.000 0.287 53 F C 2.131 177.949 175.800 0.030 0.000 1.067 53 F CA 0.465 58.483 58.000 0.031 0.000 1.304 53 F CB 0.516 39.539 39.000 0.037 0.000 1.087 53 F HN 0.085 nan 8.300 nan 0.000 0.513 54 T N -0.511 113.981 114.554 -0.103 0.000 2.978 54 T HA 0.125 4.476 4.350 0.001 0.000 0.262 54 T C 1.396 176.034 174.700 -0.103 0.000 1.063 54 T CA 1.131 63.087 62.100 -0.239 0.000 1.140 54 T CB -0.263 68.479 68.868 -0.209 0.000 0.886 54 T HN 0.615 nan 8.240 nan 0.000 0.470 55 G N 1.689 110.463 108.800 -0.044 0.000 2.199 55 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 55 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 55 G C 0.034 174.888 174.900 -0.076 0.000 0.982 55 G CA 0.274 45.364 45.100 -0.017 0.000 0.632 55 G HN 0.585 nan 8.290 nan 0.000 0.529 56 E N 2.238 122.352 120.200 -0.143 0.000 2.299 56 E HA 0.399 4.749 4.350 0.001 0.000 0.272 56 E C -1.932 174.463 176.600 -0.342 0.000 1.043 56 E CA -1.498 54.788 56.400 -0.191 0.000 0.895 56 E CB 1.095 30.688 29.700 -0.179 0.000 1.011 56 E HN 0.308 nan 8.360 nan 0.000 0.432 57 P HA 0.258 nan 4.420 nan 0.000 0.285 57 P C -1.165 175.735 177.300 -0.668 0.000 1.269 57 P CA -0.653 62.155 63.100 -0.486 0.000 0.844 57 P CB 1.751 33.262 31.700 -0.314 0.000 1.094 58 T N 1.659 115.733 114.554 -0.799 0.000 2.881 58 T HA 0.426 4.777 4.350 0.001 0.000 0.291 58 T C -0.912 173.483 174.700 -0.510 0.000 0.990 58 T CA -0.140 61.638 62.100 -0.536 0.000 0.976 58 T CB 0.185 68.904 68.868 -0.249 0.000 0.970 58 T HN 0.154 nan 8.240 nan 0.000 0.438 59 Y N 1.476 121.748 120.300 -0.047 0.000 2.342 59 Y HA 0.648 5.199 4.550 0.002 0.000 0.334 59 Y C 0.811 176.738 175.900 0.045 0.000 1.067 59 Y CA -1.157 56.900 58.100 -0.070 0.000 1.128 59 Y CB 0.857 39.224 38.460 -0.155 0.000 1.200 59 Y HN 0.773 nan 8.280 nan 0.000 0.464 60 A N 1.691 124.620 122.820 0.182 0.000 2.386 60 A HA 0.052 4.373 4.320 0.001 0.000 0.246 60 A C 1.144 178.874 177.584 0.243 0.000 1.089 60 A CA -0.263 51.950 52.037 0.295 0.000 0.790 60 A CB 0.159 19.384 19.000 0.374 0.000 1.042 60 A HN 0.904 nan 8.150 nan 0.000 0.497 61 D N 0.122 120.638 120.400 0.193 0.000 2.170 61 D HA -0.155 4.486 4.640 0.001 0.000 0.193 61 D C 0.932 177.229 176.300 -0.006 0.000 1.004 61 D CA 1.915 55.972 54.000 0.095 0.000 0.860 61 D CB -0.034 40.814 40.800 0.080 0.000 0.931 61 D HN 0.583 nan 8.370 nan 0.000 0.448 62 D N -1.226 119.114 120.400 -0.099 0.000 2.347 62 D HA -0.049 4.592 4.640 0.001 0.000 0.215 62 D C 0.859 176.706 176.300 -0.755 0.000 0.976 62 D CA 0.330 54.075 54.000 -0.424 0.000 0.884 62 D CB 0.038 40.475 40.800 -0.606 0.000 0.915 62 D HN 0.309 nan 8.370 nan 0.000 0.526 63 F N 0.147 119.999 119.950 -0.164 0.000 2.683 63 F HA 0.166 4.693 4.527 0.001 0.000 0.306 63 F C 1.293 176.976 175.800 -0.195 0.000 1.102 63 F CA -0.376 57.415 58.000 -0.349 0.000 1.244 63 F CB 0.396 39.014 39.000 -0.636 0.000 1.029 63 F HN -0.179 nan 8.300 nan 0.000 0.545 64 K N -0.219 120.176 120.400 -0.007 0.000 2.627 64 K HA 0.428 4.749 4.320 0.001 0.000 0.212 64 K C 1.190 177.712 176.600 -0.130 0.000 1.041 64 K CA 0.466 56.697 56.287 -0.093 0.000 1.205 64 K CB -0.026 32.501 32.500 0.045 0.000 0.936 64 K HN 0.263 nan 8.250 nan 0.000 0.489 65 G N 1.178 109.937 108.800 -0.068 0.000 2.906 65 G HA2 0.025 3.986 3.960 0.001 0.000 0.200 65 G HA3 0.025 3.986 3.960 0.001 0.000 0.200 65 G C 1.146 176.016 174.900 -0.051 0.000 1.101 65 G CA -0.402 44.672 45.100 -0.044 0.000 0.760 65 G HN 0.212 nan 8.290 nan 0.000 0.694 66 R N -0.618 119.916 120.500 0.056 0.000 2.565 66 R HA 0.389 4.730 4.340 0.001 0.000 0.347 66 R C -0.991 175.086 176.300 -0.371 0.000 1.010 66 R CA -0.294 55.713 56.100 -0.154 0.000 1.126 66 R CB 0.513 30.683 30.300 -0.218 0.000 1.331 66 R HN 0.217 nan 8.270 nan 0.000 0.552 67 F N 0.207 119.992 119.950 -0.274 0.000 2.469 67 F HA 0.483 5.011 4.527 0.002 0.000 0.332 67 F C 0.106 175.585 175.800 -0.534 0.000 1.103 67 F CA -1.389 56.437 58.000 -0.290 0.000 0.979 67 F CB 1.698 40.601 39.000 -0.161 0.000 1.137 67 F HN -0.376 nan 8.300 nan 0.000 0.463 68 V N 3.959 123.817 119.914 -0.093 0.000 2.531 68 V HA 0.459 4.580 4.120 0.001 0.000 0.301 68 V C -0.973 175.321 176.094 0.333 0.000 1.034 68 V CA -0.818 61.486 62.300 0.006 0.000 0.865 68 V CB 1.594 33.426 31.823 0.015 0.000 0.995 68 V HN 0.391 nan 8.190 nan 0.000 0.424 69 F N 2.902 123.048 119.950 0.326 0.000 2.444 69 F HA 0.822 5.349 4.527 0.001 0.000 0.342 69 F C 0.549 176.430 175.800 0.136 0.000 1.121 69 F CA -1.039 57.066 58.000 0.174 0.000 0.997 69 F CB 1.904 40.910 39.000 0.009 0.000 1.130 69 F HN 0.597 nan 8.300 nan 0.000 0.454 70 S N 3.071 118.994 115.700 0.373 0.000 2.671 70 S HA 0.941 5.412 4.470 0.001 0.000 0.277 70 S C -1.226 173.578 174.600 0.340 0.000 1.165 70 S CA -0.884 57.481 58.200 0.274 0.000 0.822 70 S CB 2.145 65.462 63.200 0.194 0.000 1.150 70 S HN 0.458 nan 8.310 nan 0.000 0.479 71 L N 0.080 121.476 121.223 0.289 0.000 2.183 71 L HA 0.766 5.107 4.340 0.001 0.000 0.253 71 L C -1.300 175.743 176.870 0.289 0.000 1.048 71 L CA -0.826 54.219 54.840 0.342 0.000 0.890 71 L CB 1.671 43.927 42.059 0.329 0.000 1.476 71 L HN 0.813 nan 8.230 nan 0.000 0.455 72 D N -1.136 119.414 120.400 0.250 0.000 2.752 72 D HA 0.149 4.789 4.640 0.001 0.000 0.242 72 D C 0.489 176.825 176.300 0.061 0.000 1.295 72 D CA -0.190 53.900 54.000 0.150 0.000 0.846 72 D CB 0.900 41.823 40.800 0.206 0.000 1.454 72 D HN 0.447 nan 8.370 nan 0.000 0.535 73 T N -0.123 114.505 114.554 0.123 0.000 2.592 73 T HA -0.219 4.131 4.350 0.001 0.000 0.267 73 T C 1.847 176.535 174.700 -0.020 0.000 1.060 73 T CA 2.085 64.265 62.100 0.134 0.000 1.167 73 T CB -0.110 68.867 68.868 0.181 0.000 0.863 73 T HN 0.325 nan 8.240 nan 0.000 0.431 74 S N 0.977 116.670 115.700 -0.010 0.000 2.389 74 S HA -0.181 4.290 4.470 0.001 0.000 0.231 74 S C 2.113 176.644 174.600 -0.115 0.000 1.052 74 S CA 1.328 59.501 58.200 -0.044 0.000 1.053 74 S CB -0.417 62.770 63.200 -0.023 0.000 0.886 74 S HN 0.661 nan 8.310 nan 0.000 0.456 75 A N -0.050 122.676 122.820 -0.156 0.000 2.308 75 A HA 0.494 4.815 4.320 0.001 0.000 0.217 75 A C 0.842 178.176 177.584 -0.417 0.000 1.216 75 A CA 0.292 52.199 52.037 -0.216 0.000 0.864 75 A CB -0.135 18.784 19.000 -0.135 0.000 0.902 75 A HN 0.300 nan 8.150 nan 0.000 0.499 76 S N 0.144 115.426 115.700 -0.697 0.000 3.631 76 S HA -0.127 4.344 4.470 0.001 0.000 0.366 76 S C 0.047 173.861 174.600 -1.310 0.000 0.993 76 S CA 1.077 58.327 58.200 -1.584 0.000 1.167 76 S CB -1.836 60.802 63.200 -0.937 0.000 0.909 76 S HN 0.732 nan 8.310 nan 0.000 0.478 77 T N 1.355 115.405 114.554 -0.840 0.000 2.841 77 T HA 0.710 5.061 4.350 0.001 0.000 0.285 77 T C -0.008 174.569 174.700 -0.204 0.000 0.991 77 T CA 0.069 61.886 62.100 -0.472 0.000 0.966 77 T CB 1.867 70.497 68.868 -0.397 0.000 0.962 77 T HN 0.572 nan 8.240 nan 0.000 0.438 78 A N 2.982 125.689 122.820 -0.188 0.000 2.325 78 A HA 0.868 5.189 4.320 0.001 0.000 0.333 78 A C -1.547 175.937 177.584 -0.167 0.000 1.155 78 A CA -0.679 51.401 52.037 0.072 0.000 0.814 78 A CB 0.785 19.961 19.000 0.292 0.000 1.206 78 A HN 0.832 nan 8.150 nan 0.000 0.482 79 Y N 0.451 120.894 120.300 0.239 0.000 2.425 79 Y HA 0.537 5.088 4.550 0.001 0.000 0.344 79 Y C -0.395 175.704 175.900 0.331 0.000 0.969 79 Y CA -0.813 57.437 58.100 0.249 0.000 1.052 79 Y CB 2.242 40.785 38.460 0.139 0.000 1.215 79 Y HN 0.586 nan 8.280 nan 0.000 0.451 80 L N 4.342 125.852 121.223 0.478 0.000 2.316 80 L HA 0.524 4.865 4.340 0.001 0.000 0.280 80 L C -0.798 176.216 176.870 0.241 0.000 1.006 80 L CA -0.557 54.487 54.840 0.339 0.000 0.836 80 L CB 1.358 43.451 42.059 0.057 0.000 1.221 80 L HN 0.770 nan 8.230 nan 0.000 0.418 81 Q N 4.351 124.278 119.800 0.212 0.000 2.248 81 Q HA 0.850 5.191 4.340 0.001 0.000 0.263 81 Q C -1.894 174.063 176.000 -0.072 0.000 1.007 81 Q CA -0.782 55.057 55.803 0.060 0.000 0.877 81 Q CB 1.810 30.573 28.738 0.042 0.000 1.315 81 Q HN 0.828 nan 8.270 nan 0.000 0.454 82 L N 1.576 122.758 121.223 -0.069 0.000 2.556 82 L HA 0.585 4.926 4.340 0.001 0.000 0.257 82 L C -1.303 175.573 176.870 0.009 0.000 0.955 82 L CA -0.761 54.058 54.840 -0.035 0.000 0.850 82 L CB 2.684 44.734 42.059 -0.014 0.000 1.398 82 L HN 0.651 nan 8.230 nan 0.000 0.412 83 K N 0.892 121.320 120.400 0.046 0.000 2.477 83 K HA 0.409 4.730 4.320 0.001 0.000 0.255 83 K C -0.021 176.638 176.600 0.098 0.000 0.952 83 K CA -1.002 55.324 56.287 0.065 0.000 0.826 83 K CB 1.942 34.482 32.500 0.066 0.000 1.331 83 K HN 0.423 nan 8.250 nan 0.000 0.437 84 N N 1.377 120.134 118.700 0.094 0.000 2.192 84 N HA -0.212 4.529 4.740 0.001 0.000 0.188 84 N C 1.210 176.799 175.510 0.132 0.000 1.013 84 N CA 1.455 54.573 53.050 0.112 0.000 0.863 84 N CB 0.144 38.689 38.487 0.096 0.000 0.990 84 N HN 0.566 nan 8.380 nan 0.000 0.430 85 E N 1.171 121.448 120.200 0.128 0.000 2.268 85 E HA -0.102 4.249 4.350 0.001 0.000 0.195 85 E C 0.763 177.492 176.600 0.215 0.000 0.995 85 E CA 0.746 57.235 56.400 0.148 0.000 0.836 85 E CB -0.079 29.697 29.700 0.126 0.000 0.763 85 E HN 0.219 nan 8.360 nan 0.000 0.491 86 D N -0.373 120.171 120.400 0.241 0.000 2.312 86 D HA -0.051 4.590 4.640 0.001 0.000 0.211 86 D C -0.034 176.482 176.300 0.360 0.000 0.964 86 D CA 0.527 54.739 54.000 0.353 0.000 0.877 86 D CB -0.222 40.739 40.800 0.270 0.000 0.924 86 D HN 0.062 nan 8.370 nan 0.000 0.515 87 T N 1.516 116.217 114.554 0.244 0.000 2.792 87 T HA 0.401 4.751 4.350 0.001 0.000 0.286 87 T C 0.314 175.116 174.700 0.170 0.000 0.970 87 T CA 0.204 62.429 62.100 0.209 0.000 1.187 87 T CB 0.613 69.584 68.868 0.172 0.000 0.915 87 T HN 0.196 nan 8.240 nan 0.000 0.529 88 A N 3.459 126.364 122.820 0.141 0.000 2.375 88 A HA 0.629 4.950 4.320 0.001 0.000 0.299 88 A C -0.690 176.836 177.584 -0.098 0.000 1.044 88 A CA -0.997 51.022 52.037 -0.031 0.000 0.585 88 A CB 0.673 19.558 19.000 -0.192 0.000 1.438 88 A HN 0.516 nan 8.150 nan 0.000 0.574 89 T N 1.214 115.654 114.554 -0.190 0.000 2.786 89 T HA 0.626 4.977 4.350 0.001 0.000 0.283 89 T C -1.407 173.098 174.700 -0.325 0.000 0.992 89 T CA 0.230 62.236 62.100 -0.157 0.000 0.954 89 T CB 0.148 68.981 68.868 -0.059 0.000 0.934 89 T HN 0.361 nan 8.240 nan 0.000 0.440 90 Y N 2.263 122.471 120.300 -0.152 0.000 2.334 90 Y HA 0.656 5.207 4.550 0.001 0.000 0.328 90 Y C -0.156 175.547 175.900 -0.328 0.000 1.130 90 Y CA -1.114 56.907 58.100 -0.131 0.000 1.163 90 Y CB 0.877 39.285 38.460 -0.087 0.000 1.207 90 Y HN 0.528 nan 8.280 nan 0.000 0.471 91 F N 1.526 121.520 119.950 0.073 0.000 2.579 91 F HA 0.626 5.154 4.527 0.001 0.000 0.324 91 F C -0.991 174.703 175.800 -0.176 0.000 1.058 91 F CA -1.245 56.804 58.000 0.081 0.000 0.944 91 F CB 1.345 40.427 39.000 0.137 0.000 1.245 91 F HN 0.197 nan 8.300 nan 0.000 0.477 92 F N 0.043 120.054 119.950 0.101 0.000 2.522 92 F HA 0.677 5.205 4.527 0.001 0.000 0.324 92 F C 0.139 175.858 175.800 -0.135 0.000 1.077 92 F CA -0.777 57.189 58.000 -0.056 0.000 0.944 92 F CB 2.356 41.345 39.000 -0.019 0.000 1.175 92 F HN 0.410 nan 8.300 nan 0.000 0.468 93 T N -0.186 114.323 114.554 -0.076 0.000 2.909 93 T HA 0.476 4.827 4.350 0.001 0.000 0.299 93 T C -0.940 173.707 174.700 -0.089 0.000 1.073 93 T CA -1.079 60.871 62.100 -0.249 0.000 0.999 93 T CB 1.914 70.337 68.868 -0.742 0.000 1.098 93 T HN 0.728 nan 8.240 nan 0.000 0.477 94 R N 1.760 122.217 120.500 -0.072 0.000 2.202 94 R HA 0.508 4.849 4.340 0.001 0.000 0.334 94 R C 1.329 177.556 176.300 -0.123 0.000 1.036 94 R CA 0.908 56.933 56.100 -0.125 0.000 0.878 94 R CB -0.271 29.793 30.300 -0.394 0.000 1.067 94 R HN 1.221 nan 8.270 nan 0.000 0.457 95 G N 2.673 111.444 108.800 -0.049 0.000 2.672 95 G HA2 -0.375 3.586 3.960 0.001 0.000 0.324 95 G HA3 -0.375 3.586 3.960 0.001 0.000 0.324 95 G C 0.035 174.882 174.900 -0.087 0.000 1.286 95 G CA 0.668 45.753 45.100 -0.025 0.000 1.004 95 G HN 0.658 nan 8.290 nan 0.000 0.548 102 Y N 0.037 120.349 120.300 0.020 0.000 2.409 102 Y HA 0.597 5.147 4.550 0.001 0.000 0.343 102 Y C -0.638 175.353 175.900 0.152 0.000 0.973 102 Y CA -0.855 57.316 58.100 0.118 0.000 1.064 102 Y CB 1.331 39.773 38.460 -0.031 0.000 1.207 102 Y HN -0.167 nan 8.280 nan 0.000 0.452 103 W N 0.760 122.114 121.300 0.091 0.000 2.736 103 W HA 0.735 5.396 4.660 0.002 0.000 0.355 103 W C 0.308 176.948 176.519 0.202 0.000 1.102 103 W CA -1.465 55.949 57.345 0.116 0.000 1.164 103 W CB 0.987 30.445 29.460 -0.003 0.000 1.422 103 W HN 0.662 nan 8.180 nan 0.000 0.572 104 G N 0.690 109.803 108.800 0.523 0.000 2.502 104 G HA2 0.293 4.254 3.960 0.001 0.000 0.305 104 G HA3 0.293 4.254 3.960 0.001 0.000 0.305 104 G C 0.542 175.705 174.900 0.440 0.000 1.190 104 G CA -0.471 44.857 45.100 0.379 0.000 0.933 104 G HN 0.482 nan 8.290 nan 0.000 0.503 105 Q N 0.012 119.971 119.800 0.265 0.000 2.541 105 Q HA 0.177 4.518 4.340 0.001 0.000 0.215 105 Q C 0.861 176.989 176.000 0.214 0.000 0.977 105 Q CA 1.034 56.981 55.803 0.240 0.000 0.934 105 Q CB -0.708 28.106 28.738 0.126 0.000 0.988 105 Q HN 1.834 nan 8.270 nan 0.000 0.521 106 G N -0.467 108.370 108.800 0.062 0.000 2.707 106 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 106 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 106 G C -0.992 173.746 174.900 -0.270 0.000 1.315 106 G CA -0.297 44.444 45.100 -0.598 0.000 0.832 106 G HN 0.271 nan 8.290 nan 0.000 0.573 107 T N 1.084 115.463 114.554 -0.292 0.000 3.143 107 T HA 0.599 4.950 4.350 0.001 0.000 0.312 107 T C -0.076 174.618 174.700 -0.009 0.000 0.986 107 T CA 0.040 62.103 62.100 -0.063 0.000 1.024 107 T CB 1.466 70.365 68.868 0.053 0.000 1.030 107 T HN 0.847 nan 8.240 nan 0.000 0.448 108 T N 4.193 118.746 114.554 -0.002 0.000 2.728 108 T HA 0.508 4.858 4.350 0.001 0.000 0.296 108 T C -0.313 174.426 174.700 0.066 0.000 0.940 108 T CA -0.436 61.681 62.100 0.028 0.000 1.013 108 T CB 0.298 69.160 68.868 -0.010 0.000 0.912 108 T HN 0.352 nan 8.240 nan 0.000 0.484 109 L N 4.135 125.445 121.223 0.145 0.000 2.329 109 L HA 0.700 5.040 4.340 0.001 0.000 0.279 109 L C -0.407 176.537 176.870 0.124 0.000 1.014 109 L CA 0.059 54.985 54.840 0.144 0.000 0.814 109 L CB 1.799 43.995 42.059 0.229 0.000 1.257 109 L HN 0.527 nan 8.230 nan 0.000 0.424 110 T N 4.250 118.845 114.554 0.069 0.000 2.848 110 T HA 0.661 5.012 4.350 0.001 0.000 0.285 110 T C -1.049 173.706 174.700 0.091 0.000 0.995 110 T CA -0.459 61.681 62.100 0.067 0.000 0.970 110 T CB 1.668 70.514 68.868 -0.037 0.000 0.976 110 T HN 0.366 nan 8.240 nan 0.000 0.441 111 V N 3.264 123.259 119.914 0.135 0.000 2.443 111 V HA 0.853 4.974 4.120 0.001 0.000 0.293 111 V C -0.335 175.859 176.094 0.167 0.000 1.021 111 V CA -0.615 61.763 62.300 0.131 0.000 0.848 111 V CB 1.160 33.053 31.823 0.116 0.000 0.998 111 V HN 1.098 nan 8.190 nan 0.000 0.424 112 S N 2.312 118.121 115.700 0.181 0.000 2.580 112 S HA 0.257 4.728 4.470 0.001 0.000 0.281 112 S C 0.374 175.070 174.600 0.160 0.000 1.129 112 S CA 0.040 58.353 58.200 0.189 0.000 0.862 112 S CB 1.639 65.014 63.200 0.291 0.000 1.090 112 S HN 1.128 nan 8.310 nan 0.000 0.451 113 S N 1.198 116.959 115.700 0.101 0.000 2.720 113 S HA 0.423 4.894 4.470 0.001 0.000 0.222 113 S C 0.865 175.507 174.600 0.070 0.000 0.958 113 S CA 0.046 58.291 58.200 0.074 0.000 0.943 113 S CB -0.768 62.458 63.200 0.043 0.000 0.779 113 S HN 1.447 nan 8.310 nan 0.000 0.526 114 A N 1.514 124.391 122.820 0.094 0.000 2.354 114 A HA 0.518 4.839 4.320 0.001 0.000 0.269 114 A C 0.222 177.913 177.584 0.179 0.000 1.109 114 A CA -0.647 51.408 52.037 0.030 0.000 0.800 114 A CB 0.397 19.245 19.000 -0.252 0.000 1.045 114 A HN 0.522 nan 8.150 nan 0.000 0.489 115 K N 1.122 121.596 120.400 0.123 0.000 2.118 115 K HA 0.336 4.656 4.320 0.001 0.000 0.264 115 K C 0.468 177.232 176.600 0.273 0.000 1.000 115 K CA -0.254 56.133 56.287 0.167 0.000 0.929 115 K CB 0.811 33.369 32.500 0.096 0.000 1.021 115 K HN 0.714 nan 8.250 nan 0.000 0.463 116 T N 1.260 115.963 114.554 0.247 0.000 2.937 116 T HA 0.040 4.390 4.350 0.001 0.000 0.316 116 T C -0.739 174.124 174.700 0.272 0.000 1.079 116 T CA 0.362 62.627 62.100 0.274 0.000 1.131 116 T CB 0.127 69.063 68.868 0.112 0.000 1.000 116 T HN 0.590 nan 8.240 nan 0.000 0.549 117 T N 3.878 118.655 114.554 0.372 0.000 3.050 117 T HA 0.610 4.961 4.350 0.001 0.000 0.310 117 T C -0.099 174.827 174.700 0.378 0.000 0.978 117 T CA -0.463 61.819 62.100 0.305 0.000 1.013 117 T CB 1.122 70.151 68.868 0.268 0.000 1.000 117 T HN 0.935 nan 8.240 nan 0.000 0.447 118 A N 5.211 128.201 122.820 0.283 0.000 2.448 118 A HA 0.621 4.942 4.320 0.001 0.000 0.239 118 A C -2.222 175.475 177.584 0.188 0.000 1.080 118 A CA -0.890 51.326 52.037 0.299 0.000 0.779 118 A CB -0.178 18.915 19.000 0.155 0.000 1.026 118 A HN 0.522 nan 8.150 nan 0.000 0.499 119 P HA 0.319 nan 4.420 nan 0.000 0.293 119 P C -0.908 176.359 177.300 -0.055 0.000 1.291 119 P CA -0.474 62.655 63.100 0.049 0.000 0.867 119 P CB 1.638 33.298 31.700 -0.067 0.000 1.074 120 S N 1.231 116.854 115.700 -0.128 0.000 2.430 120 S HA 0.272 4.742 4.470 0.001 0.000 0.289 120 S C 0.244 174.488 174.600 -0.593 0.000 1.143 120 S CA -0.504 57.489 58.200 -0.346 0.000 1.067 120 S CB 0.131 63.092 63.200 -0.398 0.000 0.964 120 S HN 0.189 nan 8.310 nan 0.000 0.485 121 V N 5.432 125.083 119.914 -0.438 0.000 2.406 121 V HA 0.335 4.456 4.120 0.001 0.000 0.272 121 V C -0.995 174.916 176.094 -0.305 0.000 1.043 121 V CA -0.509 61.591 62.300 -0.333 0.000 0.915 121 V CB -0.068 31.653 31.823 -0.170 0.000 0.988 121 V HN 0.702 nan 8.190 nan 0.000 0.466 122 Y N 6.632 126.955 120.300 0.039 0.000 2.364 122 Y HA 0.550 5.101 4.550 0.002 0.000 0.340 122 Y C -1.918 174.020 175.900 0.064 0.000 0.975 122 Y CA -3.182 54.947 58.100 0.050 0.000 1.089 122 Y CB 1.547 40.038 38.460 0.051 0.000 1.192 122 Y HN 0.431 nan 8.280 nan 0.000 0.454 123 P HA 0.353 nan 4.420 nan 0.000 0.277 123 P C -1.070 176.340 177.300 0.183 0.000 1.271 123 P CA -0.270 62.949 63.100 0.198 0.000 0.795 123 P CB 1.722 33.533 31.700 0.186 0.000 1.101 124 L N -0.241 121.079 121.223 0.161 0.000 2.528 124 L HA 0.586 4.927 4.340 0.001 0.000 0.267 124 L C -0.418 176.491 176.870 0.066 0.000 0.961 124 L CA -0.706 54.200 54.840 0.110 0.000 0.866 124 L CB 1.889 44.011 42.059 0.105 0.000 1.248 124 L HN 0.406 nan 8.230 nan 0.000 0.404 125 A N 3.940 126.804 122.820 0.074 0.000 2.355 125 A HA 0.969 5.290 4.320 0.001 0.000 0.324 125 A C -2.328 175.289 177.584 0.055 0.000 1.117 125 A CA -1.302 50.779 52.037 0.073 0.000 0.785 125 A CB 0.781 19.905 19.000 0.207 0.000 1.254 125 A HN 0.516 nan 8.150 nan 0.000 0.453 126 P HA 0.218 nan 4.420 nan 0.000 0.279 126 P C 0.574 177.913 177.300 0.065 0.000 1.278 126 P CA 0.720 63.845 63.100 0.043 0.000 0.846 126 P CB 0.364 32.107 31.700 0.072 0.000 1.218 127 V N -4.171 115.777 119.914 0.056 0.000 3.463 127 V HA -0.102 4.018 4.120 0.001 0.000 0.257 127 V C 1.003 177.118 176.094 0.036 0.000 1.801 127 V CA 0.800 63.129 62.300 0.048 0.000 0.940 127 V CB -0.739 31.105 31.823 0.036 0.000 0.923 127 V HN 0.613 nan 8.190 nan 0.000 0.378 128 C N 1.576 120.893 119.300 0.027 0.000 4.049 128 C HA 0.640 5.101 4.460 0.001 0.000 0.121 128 C C 1.783 176.786 174.990 0.022 0.000 2.309 128 C CA 0.665 59.695 59.018 0.020 0.000 1.549 128 C CB -1.118 26.629 27.740 0.011 0.000 2.262 128 C HN 0.909 nan 8.230 nan 0.000 0.287 129 G N 0.966 109.775 108.800 0.015 0.000 2.238 129 G HA2 0.194 4.155 3.960 0.001 0.000 0.234 129 G HA3 0.194 4.155 3.960 0.001 0.000 0.234 129 G C -0.212 174.704 174.900 0.027 0.000 1.181 129 G CA 1.073 46.182 45.100 0.016 0.000 0.871 129 G HN 0.870 nan 8.290 nan 0.000 0.490 130 D N -1.541 118.877 120.400 0.029 0.000 3.018 130 D HA 0.091 4.732 4.640 0.001 0.000 0.198 130 D C 1.257 177.579 176.300 0.037 0.000 1.474 130 D CA 0.618 54.643 54.000 0.042 0.000 1.429 130 D CB 0.365 41.189 40.800 0.041 0.000 1.289 130 D HN 0.548 nan 8.370 nan 0.000 0.310 131 T N -1.936 112.634 114.554 0.027 0.000 3.794 131 T HA 0.254 4.605 4.350 0.001 0.000 0.300 131 T C 0.500 175.209 174.700 0.016 0.000 0.961 131 T CA 0.099 62.212 62.100 0.022 0.000 1.025 131 T CB -0.242 68.640 68.868 0.023 0.000 1.175 131 T HN 0.221 nan 8.240 nan 0.000 0.474 132 T N -2.150 112.412 114.554 0.014 0.000 3.086 132 T HA 0.480 4.830 4.350 0.001 0.000 0.250 132 T C 1.573 176.278 174.700 0.008 0.000 1.074 132 T CA 0.486 62.592 62.100 0.010 0.000 0.988 132 T CB 0.281 69.155 68.868 0.009 0.000 0.988 132 T HN 0.554 nan 8.240 nan 0.000 0.530 133 G N -0.287 108.518 108.800 0.009 0.000 3.193 133 G HA2 0.352 4.313 3.960 0.001 0.000 0.183 133 G HA3 0.352 4.313 3.960 0.001 0.000 0.183 133 G C 0.442 175.345 174.900 0.006 0.000 1.254 133 G CA 0.618 45.721 45.100 0.006 0.000 0.898 133 G HN 0.488 nan 8.290 nan 0.000 0.816 134 S N -1.099 114.607 115.700 0.010 0.000 2.361 134 S HA -0.230 4.240 4.470 0.001 0.000 0.247 134 S C 0.865 175.473 174.600 0.013 0.000 1.218 134 S CA 1.552 59.760 58.200 0.014 0.000 1.502 134 S CB -1.612 61.594 63.200 0.010 0.000 1.893 134 S HN 0.808 nan 8.310 nan 0.000 0.610 135 S N 0.669 116.371 115.700 0.003 0.000 2.632 135 S HA 0.676 5.147 4.470 0.001 0.000 0.271 135 S C -0.275 174.317 174.600 -0.013 0.000 1.260 135 S CA 0.150 58.344 58.200 -0.010 0.000 1.010 135 S CB 1.866 65.054 63.200 -0.020 0.000 0.965 135 S HN 0.944 nan 8.310 nan 0.000 0.534 136 V N 2.275 122.166 119.914 -0.038 0.000 2.638 136 V HA 0.611 4.732 4.120 0.001 0.000 0.306 136 V C -0.950 175.050 176.094 -0.157 0.000 1.052 136 V CA -0.250 62.011 62.300 -0.065 0.000 0.885 136 V CB 2.132 33.944 31.823 -0.017 0.000 0.999 136 V HN 0.922 nan 8.190 nan 0.000 0.424 137 T N 8.292 122.748 114.554 -0.164 0.000 2.786 137 T HA 0.620 4.971 4.350 0.001 0.000 0.283 137 T C -0.430 174.108 174.700 -0.270 0.000 0.992 137 T CA -0.214 61.765 62.100 -0.202 0.000 0.954 137 T CB 0.882 69.687 68.868 -0.105 0.000 0.934 137 T HN 0.548 nan 8.240 nan 0.000 0.440 138 L N 1.998 122.983 121.223 -0.396 0.000 2.334 138 L HA 0.924 5.265 4.340 0.001 0.000 0.270 138 L C 0.858 177.587 176.870 -0.234 0.000 1.018 138 L CA -0.861 53.734 54.840 -0.408 0.000 0.811 138 L CB 1.620 43.277 42.059 -0.669 0.000 1.271 138 L HN 0.764 nan 8.230 nan 0.000 0.443 139 G N -0.945 107.837 108.800 -0.029 0.000 3.086 139 G HA2 0.612 4.573 3.960 0.001 0.000 0.282 139 G HA3 0.612 4.573 3.960 0.001 0.000 0.282 139 G C -2.028 173.118 174.900 0.410 0.000 1.343 139 G CA -0.427 44.783 45.100 0.183 0.000 0.895 139 G HN 0.681 nan 8.290 nan 0.000 0.557 140 c N -0.757 118.068 118.600 0.376 0.000 3.113 140 c HA 0.659 5.230 4.570 0.001 0.000 0.376 140 c C -1.860 172.336 174.090 0.176 0.000 1.077 140 c CA -0.677 55.806 56.329 0.256 0.000 1.253 140 c CB 0.588 43.166 42.510 0.114 0.000 1.637 140 c HN 0.898 nan 8.230 nan 0.000 0.535 141 L N 6.364 127.676 121.223 0.149 0.000 2.343 141 L HA 0.809 5.150 4.340 0.001 0.000 0.278 141 L C -0.962 175.951 176.870 0.071 0.000 0.996 141 L CA -0.076 54.853 54.840 0.149 0.000 0.831 141 L CB 1.741 43.934 42.059 0.224 0.000 1.232 141 L HN 0.520 nan 8.230 nan 0.000 0.413 142 V N 5.917 125.870 119.914 0.065 0.000 2.313 142 V HA 0.538 4.659 4.120 0.001 0.000 0.278 142 V C -0.154 176.031 176.094 0.152 0.000 1.017 142 V CA -0.578 61.739 62.300 0.029 0.000 0.823 142 V CB 0.888 32.710 31.823 -0.003 0.000 1.010 142 V HN 0.838 nan 8.190 nan 0.000 0.443 143 K N 2.452 122.908 120.400 0.094 0.000 2.444 143 K HA 0.823 5.144 4.320 0.001 0.000 0.252 143 K C 0.449 177.113 176.600 0.106 0.000 0.993 143 K CA -0.332 56.033 56.287 0.129 0.000 0.847 143 K CB 2.175 34.755 32.500 0.133 0.000 1.340 143 K HN 0.915 nan 8.250 nan 0.000 0.446 144 G N 1.143 109.965 108.800 0.038 0.000 2.246 144 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 144 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 144 G C -0.629 174.320 174.900 0.082 0.000 1.055 144 G CA 0.961 46.077 45.100 0.026 0.000 0.851 144 G HN 0.765 nan 8.290 nan 0.000 0.500 145 Y N -2.284 118.048 120.300 0.054 0.000 2.602 145 Y HA 0.890 5.441 4.550 0.001 0.000 0.330 145 Y C -0.425 175.629 175.900 0.256 0.000 1.114 145 Y CA -2.839 55.277 58.100 0.027 0.000 1.182 145 Y CB 1.550 39.818 38.460 -0.320 0.000 1.305 145 Y HN 0.544 nan 8.280 nan 0.000 0.502 146 F N 2.785 122.949 119.950 0.356 0.000 2.669 146 F HA 0.574 5.101 4.527 0.002 0.000 0.315 146 F C -3.147 172.959 175.800 0.510 0.000 1.109 146 F CA -1.839 56.403 58.000 0.403 0.000 1.028 146 F CB 2.147 41.293 39.000 0.243 0.000 1.287 146 F HN 0.473 nan 8.300 nan 0.000 0.452 147 P HA 0.284 nan 4.420 nan 0.000 0.325 147 P C -1.063 176.182 177.300 -0.091 0.000 1.298 147 P CA -0.258 62.340 63.100 -0.836 0.000 0.771 147 P CB 1.333 32.325 31.700 -1.181 0.000 1.389 148 E N 0.360 120.382 120.200 -0.297 0.000 2.373 148 E HA 0.283 4.633 4.350 0.001 0.000 0.263 148 E C -1.812 174.736 176.600 -0.087 0.000 1.073 148 E CA -1.010 55.268 56.400 -0.204 0.000 0.894 148 E CB 0.080 29.550 29.700 -0.384 0.000 1.008 148 E HN 0.418 nan 8.360 nan 0.000 0.420 149 P HA 0.367 nan 4.420 nan 0.000 0.291 149 P C -1.122 176.154 177.300 -0.041 0.000 1.304 149 P CA -0.690 62.385 63.100 -0.041 0.000 0.929 149 P CB 1.909 33.580 31.700 -0.048 0.000 1.317 150 V N -0.413 119.399 119.914 -0.170 0.000 2.715 150 V HA 0.546 4.666 4.120 0.001 0.000 0.310 150 V C -0.689 175.306 176.094 -0.165 0.000 1.054 150 V CA -0.322 61.816 62.300 -0.270 0.000 0.928 150 V CB 2.031 33.438 31.823 -0.693 0.000 1.007 150 V HN 0.614 nan 8.190 nan 0.000 0.437 151 T N 7.215 121.686 114.554 -0.138 0.000 2.779 151 T HA 0.616 4.966 4.350 0.001 0.000 0.280 151 T C -0.550 174.069 174.700 -0.135 0.000 0.987 151 T CA -0.117 61.918 62.100 -0.107 0.000 0.966 151 T CB 1.195 70.016 68.868 -0.078 0.000 0.933 151 T HN 0.687 nan 8.240 nan 0.000 0.442 161 S N -0.201 115.523 115.700 0.041 0.000 3.477 161 S HA -0.203 4.268 4.470 0.001 0.000 0.357 161 S C 1.387 176.003 174.600 0.026 0.000 1.083 161 S CA 1.965 60.175 58.200 0.016 0.000 1.042 161 S CB -1.177 62.031 63.200 0.014 0.000 0.911 161 S HN 1.076 nan 8.310 nan 0.000 0.490 162 G N -0.453 108.375 108.800 0.047 0.000 2.308 162 G HA2 -0.356 3.605 3.960 0.001 0.000 0.221 162 G HA3 -0.356 3.605 3.960 0.001 0.000 0.221 162 G C 1.062 175.999 174.900 0.061 0.000 1.032 162 G CA 0.734 45.864 45.100 0.049 0.000 0.623 162 G HN 1.534 nan 8.290 nan 0.000 0.506 163 S N -0.321 115.416 115.700 0.060 0.000 2.392 163 S HA 0.068 4.539 4.470 0.001 0.000 0.232 163 S C 1.145 175.781 174.600 0.059 0.000 1.041 163 S CA 1.606 59.838 58.200 0.054 0.000 1.026 163 S CB -0.014 63.218 63.200 0.053 0.000 0.845 163 S HN 1.284 nan 8.310 nan 0.000 0.465 164 L N 2.378 123.657 121.223 0.094 0.000 2.287 164 L HA 0.525 4.865 4.340 0.001 0.000 0.280 164 L C 0.719 177.648 176.870 0.099 0.000 1.055 164 L CA 0.007 54.896 54.840 0.082 0.000 0.863 164 L CB 0.940 43.060 42.059 0.102 0.000 1.245 164 L HN 0.312 nan 8.230 nan 0.000 0.432 165 S N 0.474 116.200 115.700 0.044 0.000 2.593 165 S HA 0.206 4.677 4.470 0.001 0.000 0.235 165 S C 0.791 175.380 174.600 -0.018 0.000 1.059 165 S CA 0.066 58.289 58.200 0.038 0.000 0.953 165 S CB 0.002 63.220 63.200 0.030 0.000 0.897 165 S HN 0.522 nan 8.310 nan 0.000 0.507 166 S N 1.256 116.931 115.700 -0.041 0.000 2.565 166 S HA 0.575 5.046 4.470 0.001 0.000 0.274 166 S C 0.832 175.358 174.600 -0.123 0.000 1.309 166 S CA 0.574 58.730 58.200 -0.073 0.000 1.043 166 S CB -0.098 63.069 63.200 -0.055 0.000 0.939 166 S HN 1.568 nan 8.310 nan 0.000 0.504 170 H N 0.984 120.049 119.070 -0.008 0.000 2.970 170 H HA 0.541 5.098 4.556 0.001 0.000 0.315 170 H C -0.653 174.577 175.328 -0.162 0.000 0.992 170 H CA -0.332 55.620 56.048 -0.161 0.000 1.363 170 H CB 1.800 31.429 29.762 -0.222 0.000 1.532 170 H HN 0.580 nan 8.280 nan 0.000 0.514 171 T N 4.981 119.500 114.554 -0.059 0.000 2.781 171 T HA 0.210 4.561 4.350 0.001 0.000 0.305 171 T C -0.283 174.334 174.700 -0.139 0.000 1.001 171 T CA -0.515 61.589 62.100 0.007 0.000 0.950 171 T CB -0.183 68.717 68.868 0.053 0.000 0.955 171 T HN 0.224 nan 8.240 nan 0.000 0.471 172 F N 4.041 124.056 119.950 0.108 0.000 2.399 172 F HA 0.374 4.902 4.527 0.002 0.000 0.342 172 F C -1.671 174.174 175.800 0.076 0.000 1.106 172 F CA -2.542 55.503 58.000 0.075 0.000 1.196 172 F CB -0.053 38.983 39.000 0.060 0.000 1.163 172 F HN 0.325 nan 8.300 nan 0.000 0.547 173 P HA 0.082 nan 4.420 nan 0.000 0.266 173 P C -0.727 176.683 177.300 0.184 0.000 1.195 173 P CA -0.091 63.103 63.100 0.157 0.000 0.768 173 P CB 0.422 32.198 31.700 0.126 0.000 0.838 174 A N 3.001 125.926 122.820 0.176 0.000 2.466 174 A HA 0.341 4.662 4.320 0.001 0.000 0.238 174 A C -0.025 177.689 177.584 0.215 0.000 1.074 174 A CA 0.119 52.285 52.037 0.216 0.000 0.774 174 A CB -0.013 19.129 19.000 0.237 0.000 1.015 174 A HN 0.381 nan 8.150 nan 0.000 0.498 175 V N 1.985 122.012 119.914 0.189 0.000 2.864 175 V HA 0.421 4.542 4.120 0.001 0.000 0.314 175 V C -0.064 176.055 176.094 0.042 0.000 1.073 175 V CA -0.647 61.724 62.300 0.120 0.000 0.956 175 V CB 1.792 33.650 31.823 0.060 0.000 1.023 175 V HN 0.799 nan 8.190 nan 0.000 0.435 176 L N 2.872 124.058 121.223 -0.062 0.000 2.275 176 L HA 0.461 4.802 4.340 0.001 0.000 0.288 176 L C 0.261 177.007 176.870 -0.208 0.000 1.046 176 L CA -0.006 54.659 54.840 -0.291 0.000 0.805 176 L CB 1.362 43.238 42.059 -0.305 0.000 1.193 176 L HN 0.791 nan 8.230 nan 0.000 0.426 177 Q N 1.525 121.177 119.800 -0.247 0.000 2.665 177 Q HA 0.369 4.710 4.340 0.001 0.000 0.176 177 Q C 0.451 176.348 176.000 -0.171 0.000 1.025 177 Q CA -0.669 55.038 55.803 -0.159 0.000 0.953 177 Q CB 0.760 29.421 28.738 -0.129 0.000 2.143 177 Q HN 0.794 nan 8.270 nan 0.000 0.464 182 L N 0.318 121.381 121.223 -0.266 0.000 2.422 182 L HA 0.590 4.931 4.340 0.001 0.000 0.264 182 L C -0.983 175.676 176.870 -0.352 0.000 0.984 182 L CA -1.129 53.601 54.840 -0.182 0.000 0.819 182 L CB 1.526 43.525 42.059 -0.100 0.000 1.330 182 L HN -0.102 nan 8.230 nan 0.000 0.410 183 Y N 0.012 120.046 120.300 -0.443 0.000 2.361 183 Y HA 0.530 5.081 4.550 0.001 0.000 0.332 183 Y C 0.389 175.828 175.900 -0.767 0.000 1.101 183 Y CA -0.390 57.351 58.100 -0.598 0.000 1.137 183 Y CB 2.157 40.192 38.460 -0.708 0.000 1.207 183 Y HN 0.401 nan 8.280 nan 0.000 0.463 184 T N 4.580 119.054 114.554 -0.134 0.000 2.841 184 T HA 0.615 4.966 4.350 0.001 0.000 0.283 184 T C -1.359 173.444 174.700 0.172 0.000 1.000 184 T CA -0.644 61.477 62.100 0.036 0.000 0.977 184 T CB 1.218 70.110 68.868 0.040 0.000 0.979 184 T HN 0.520 nan 8.240 nan 0.000 0.446 185 L N 2.023 123.407 121.223 0.268 0.000 2.350 185 L HA 0.914 5.255 4.340 0.001 0.000 0.260 185 L C -0.644 176.342 176.870 0.193 0.000 1.015 185 L CA -0.346 54.640 54.840 0.243 0.000 0.821 185 L CB 2.204 44.425 42.059 0.272 0.000 1.370 185 L HN 0.708 nan 8.230 nan 0.000 0.416 186 S N 1.534 117.363 115.700 0.216 0.000 2.627 186 S HA 0.871 5.341 4.470 0.001 0.000 0.283 186 S C -1.336 173.468 174.600 0.341 0.000 1.127 186 S CA -0.290 58.046 58.200 0.226 0.000 0.863 186 S CB 1.903 65.196 63.200 0.156 0.000 1.121 186 S HN 0.877 nan 8.310 nan 0.000 0.479 187 S N 0.875 116.794 115.700 0.365 0.000 2.548 187 S HA 0.626 5.097 4.470 0.001 0.000 0.278 187 S C -1.070 173.836 174.600 0.511 0.000 1.150 187 S CA -0.167 58.309 58.200 0.459 0.000 0.907 187 S CB 1.219 64.640 63.200 0.369 0.000 1.108 187 S HN 1.517 nan 8.310 nan 0.000 0.459 188 S N 2.613 118.586 115.700 0.455 0.000 2.648 188 S HA 0.923 5.394 4.470 0.001 0.000 0.305 188 S C -0.878 173.710 174.600 -0.020 0.000 1.094 188 S CA -0.643 57.700 58.200 0.239 0.000 0.983 188 S CB 1.696 65.054 63.200 0.263 0.000 1.101 188 S HN 1.490 nan 8.310 nan 0.000 0.514 189 V N 1.224 120.945 119.914 -0.322 0.000 2.817 189 V HA 0.663 4.784 4.120 0.001 0.000 0.303 189 V C -1.286 174.558 176.094 -0.415 0.000 1.151 189 V CA -0.084 61.880 62.300 -0.560 0.000 0.929 189 V CB 1.997 33.042 31.823 -1.296 0.000 1.030 189 V HN 1.162 nan 8.190 nan 0.000 0.427 190 T N 6.008 120.383 114.554 -0.298 0.000 2.829 190 T HA 0.810 5.161 4.350 0.001 0.000 0.280 190 T C -0.466 174.117 174.700 -0.194 0.000 0.999 190 T CA -0.146 61.824 62.100 -0.217 0.000 0.983 190 T CB 1.524 70.317 68.868 -0.125 0.000 0.968 190 T HN 1.347 nan 8.240 nan 0.000 0.446 191 V N -0.009 119.807 119.914 -0.164 0.000 3.165 191 V HA 0.755 4.876 4.120 0.001 0.000 0.309 191 V C -0.246 175.819 176.094 -0.048 0.000 1.267 191 V CA -1.137 61.101 62.300 -0.104 0.000 1.067 191 V CB 1.489 33.250 31.823 -0.103 0.000 1.082 191 V HN 0.735 nan 8.190 nan 0.000 0.451 192 T N 1.345 115.892 114.554 -0.011 0.000 2.851 192 T HA 0.190 4.541 4.350 0.001 0.000 0.298 192 T C 1.320 176.050 174.700 0.050 0.000 0.977 192 T CA 0.922 63.030 62.100 0.013 0.000 1.126 192 T CB 1.137 70.014 68.868 0.016 0.000 0.916 192 T HN 1.109 nan 8.240 nan 0.000 0.529 193 S N 3.245 118.977 115.700 0.053 0.000 2.400 193 S HA -0.166 4.305 4.470 0.001 0.000 0.234 193 S C 1.501 176.168 174.600 0.110 0.000 1.049 193 S CA 1.678 59.934 58.200 0.092 0.000 1.039 193 S CB -0.511 62.729 63.200 0.066 0.000 0.856 193 S HN 0.930 nan 8.310 nan 0.000 0.465 197 W N 1.586 122.879 121.300 -0.012 0.000 3.707 197 W HA 0.611 5.272 4.660 0.002 0.000 0.294 197 W C -3.164 173.353 176.519 -0.004 0.000 1.248 197 W CA -1.292 56.047 57.345 -0.009 0.000 1.217 197 W CB 1.497 30.945 29.460 -0.019 0.000 1.306 197 W HN -0.075 nan 8.180 nan 0.000 0.532 201 Q N 2.024 121.853 119.800 0.048 0.000 2.312 201 Q HA 0.501 4.842 4.340 0.001 0.000 0.236 201 Q C -0.629 175.455 176.000 0.140 0.000 0.965 201 Q CA 0.007 55.861 55.803 0.086 0.000 0.894 201 Q CB 1.362 30.166 28.738 0.110 0.000 1.225 201 Q HN 0.616 nan 8.270 nan 0.000 0.478 202 S N 1.538 117.316 115.700 0.130 0.000 2.430 202 S HA 0.402 4.873 4.470 0.001 0.000 0.289 202 S C -0.125 174.617 174.600 0.236 0.000 1.143 202 S CA -0.764 57.540 58.200 0.174 0.000 1.067 202 S CB 0.483 63.748 63.200 0.109 0.000 0.964 202 S HN 0.366 nan 8.310 nan 0.000 0.485 203 I N 3.961 124.740 120.570 0.347 0.000 2.315 203 I HA 0.389 4.560 4.170 0.001 0.000 0.291 203 I C 0.531 176.850 176.117 0.337 0.000 1.006 203 I CA 0.004 61.486 61.300 0.303 0.000 1.265 203 I CB 0.671 38.778 38.000 0.179 0.000 1.387 203 I HN 0.702 nan 8.210 nan 0.000 0.475 207 N N 4.118 122.598 118.700 -0.367 0.000 2.419 207 N HA 0.687 5.428 4.740 0.001 0.000 0.277 207 N C -0.825 174.540 175.510 -0.242 0.000 1.006 207 N CA -0.211 52.705 53.050 -0.223 0.000 0.923 207 N CB 2.110 40.506 38.487 -0.152 0.000 1.140 207 N HN 0.563 nan 8.380 nan 0.000 0.488 208 V N 0.225 120.031 119.914 -0.180 0.000 2.808 208 V HA 0.794 4.915 4.120 0.001 0.000 0.308 208 V C -0.615 175.403 176.094 -0.127 0.000 1.099 208 V CA -0.999 61.196 62.300 -0.175 0.000 0.920 208 V CB 1.762 33.468 31.823 -0.194 0.000 1.014 208 V HN 0.794 nan 8.190 nan 0.000 0.425 209 A N 1.938 124.686 122.820 -0.119 0.000 2.398 209 A HA 0.702 5.023 4.320 0.001 0.000 0.301 209 A C -0.913 176.640 177.584 -0.053 0.000 1.041 209 A CA -0.487 51.504 52.037 -0.076 0.000 0.711 209 A CB 1.046 20.006 19.000 -0.067 0.000 1.240 209 A HN 1.056 nan 8.150 nan 0.000 0.420 210 H N 5.661 124.635 119.070 -0.160 0.000 2.572 210 H HA 0.241 4.797 4.556 0.001 0.000 0.248 210 H C -1.732 173.531 175.328 -0.109 0.000 1.397 210 H CA -2.262 53.679 56.048 -0.178 0.000 1.319 210 H CB 1.037 30.689 29.762 -0.183 0.000 1.452 210 H HN 0.480 nan 8.280 nan 0.000 0.535 211 P HA -0.353 nan 4.420 nan 0.000 0.221 211 P C 1.504 178.646 177.300 -0.262 0.000 1.160 211 P CA 2.273 65.278 63.100 -0.158 0.000 0.933 211 P CB 0.064 31.702 31.700 -0.103 0.000 0.793 212 A N 0.615 123.190 122.820 -0.407 0.000 1.896 212 A HA -0.264 4.056 4.320 0.001 0.000 0.220 212 A C 2.307 179.687 177.584 -0.339 0.000 1.206 212 A CA 3.480 55.283 52.037 -0.389 0.000 0.647 212 A CB -1.812 16.908 19.000 -0.467 0.000 0.828 212 A HN 0.482 nan 8.150 nan 0.000 0.455 213 S N -1.067 114.336 115.700 -0.495 0.000 2.754 213 S HA 0.238 4.709 4.470 0.001 0.000 0.223 213 S C 0.637 175.169 174.600 -0.112 0.000 0.951 213 S CA 0.779 58.859 58.200 -0.200 0.000 0.954 213 S CB -0.642 62.524 63.200 -0.057 0.000 0.780 213 S HN 1.032 nan 8.310 nan 0.000 0.509 214 S N 0.237 115.860 115.700 -0.129 0.000 3.477 214 S HA -0.163 4.308 4.470 0.001 0.000 0.357 214 S C 0.347 174.916 174.600 -0.051 0.000 1.083 214 S CA 1.173 59.328 58.200 -0.076 0.000 1.042 214 S CB -2.446 60.723 63.200 -0.052 0.000 0.911 214 S HN 0.749 nan 8.310 nan 0.000 0.490 215 T N 1.360 115.884 114.554 -0.049 0.000 2.943 215 T HA 0.660 5.010 4.350 0.001 0.000 0.284 215 T C -0.080 174.606 174.700 -0.024 0.000 1.015 215 T CA -0.486 61.604 62.100 -0.017 0.000 1.042 215 T CB 1.445 70.327 68.868 0.023 0.000 1.055 215 T HN 0.332 nan 8.240 nan 0.000 0.500 216 K N 2.041 122.425 120.400 -0.027 0.000 2.610 216 K HA 0.485 4.806 4.320 0.001 0.000 0.274 216 K C -1.427 175.148 176.600 -0.041 0.000 1.049 216 K CA -0.540 55.723 56.287 -0.041 0.000 0.945 216 K CB 0.914 33.390 32.500 -0.039 0.000 1.313 216 K HN 0.470 nan 8.250 nan 0.000 0.463 217 V N -0.425 119.454 119.914 -0.057 0.000 3.074 217 V HA 0.775 4.896 4.120 0.001 0.000 0.314 217 V C -1.424 174.629 176.094 -0.069 0.000 1.117 217 V CA -0.543 61.725 62.300 -0.054 0.000 1.014 217 V CB 2.215 34.005 31.823 -0.054 0.000 1.057 217 V HN 0.699 nan 8.190 nan 0.000 0.438 218 D N 1.395 121.766 120.400 -0.047 0.000 2.671 218 D HA 0.679 5.320 4.640 0.001 0.000 0.232 218 D C -1.099 175.192 176.300 -0.016 0.000 1.114 218 D CA -0.529 53.443 54.000 -0.046 0.000 0.858 218 D CB 1.916 42.702 40.800 -0.023 0.000 1.544 218 D HN 0.536 nan 8.370 nan 0.000 0.471 219 K N 1.427 121.824 120.400 -0.005 0.000 2.541 219 K HA 0.321 4.641 4.320 0.001 0.000 0.250 219 K C -0.805 175.858 176.600 0.104 0.000 0.950 219 K CA -0.780 55.536 56.287 0.047 0.000 0.805 219 K CB 2.194 34.722 32.500 0.048 0.000 1.166 219 K HN 0.245 nan 8.250 nan 0.000 0.430 220 K N 3.164 123.636 120.400 0.120 0.000 2.298 220 K HA 0.327 4.648 4.320 0.001 0.000 0.280 220 K C 0.120 176.847 176.600 0.211 0.000 1.032 220 K CA -0.475 55.910 56.287 0.163 0.000 0.958 220 K CB 0.720 33.297 32.500 0.127 0.000 0.978 220 K HN 0.456 nan 8.250 nan 0.000 0.472 221 I N 3.115 123.865 120.570 0.300 0.000 2.354 221 I HA 0.339 4.510 4.170 0.001 0.000 0.292 221 I C 0.076 176.503 176.117 0.517 0.000 0.989 221 I CA -0.373 61.147 61.300 0.365 0.000 1.188 221 I CB 1.252 39.452 38.000 0.332 0.000 1.342 221 I HN 0.537 nan 8.210 nan 0.000 0.457 222 E N 5.485 125.929 120.200 0.406 0.000 2.393 222 E HA 0.553 4.904 4.350 0.001 0.000 0.273 222 E C -2.343 174.427 176.600 0.282 0.000 0.918 222 E CA -1.445 55.121 56.400 0.276 0.000 0.773 222 E CB 2.156 31.913 29.700 0.094 0.000 1.275 222 E HN 0.387 nan 8.360 nan 0.000 0.451 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.189 63.100 0.149 0.000 0.800 223 P CB 0.000 31.692 31.700 -0.014 0.000 0.726