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 1fv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIA LPSMYNDPQF GTScEITGFG KENSTDYLYP DATA SEQUENCE EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DScQGDSGGP DATA SEQUENCE LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI RSHT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.076 176.117 -0.069 0.000 1.063 1 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 1 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 2 I N 2.551 123.091 120.570 -0.051 0.000 3.941 2 I HA 0.250 4.423 4.170 0.005 0.000 0.335 2 I C 1.125 177.206 176.117 -0.059 0.000 1.402 2 I CA 0.374 61.647 61.300 -0.046 0.000 1.112 2 I CB -0.421 37.571 38.000 -0.013 0.000 1.043 2 I HN 0.653 nan 8.210 nan 0.000 0.395 3 G N 0.400 109.154 108.800 -0.077 0.000 2.890 3 G HA2 0.520 4.483 3.960 0.005 0.000 0.189 3 G HA3 0.520 4.483 3.960 0.005 0.000 0.189 3 G C 0.888 175.708 174.900 -0.132 0.000 1.342 3 G CA 0.176 45.226 45.100 -0.084 0.000 1.026 3 G HN 0.193 nan 8.290 nan 0.000 0.579 4 G N -0.692 108.039 108.800 -0.115 0.000 2.910 4 G HA2 0.050 4.013 3.960 0.005 0.000 0.206 4 G HA3 0.050 4.013 3.960 0.005 0.000 0.206 4 G C 0.521 175.303 174.900 -0.196 0.000 1.406 4 G CA 0.790 45.813 45.100 -0.128 0.000 0.816 4 G HN 0.544 nan 8.290 nan 0.000 0.669 5 E N -1.244 118.852 120.200 -0.174 0.000 2.232 5 E HA 0.521 4.874 4.350 0.005 0.000 0.264 5 E C -1.232 175.262 176.600 -0.177 0.000 0.973 5 E CA -0.669 55.627 56.400 -0.174 0.000 0.849 5 E CB 1.776 31.429 29.700 -0.079 0.000 1.198 5 E HN 0.201 nan 8.360 nan 0.000 0.407 6 F N 0.589 120.507 119.950 -0.054 0.000 2.404 6 F HA 0.296 4.826 4.527 0.004 0.000 0.339 6 F C 0.817 176.577 175.800 -0.066 0.000 1.105 6 F CA -0.122 57.844 58.000 -0.057 0.000 1.087 6 F CB 1.951 40.933 39.000 -0.030 0.000 1.143 6 F HN 0.313 nan 8.300 nan 0.000 0.491 7 T N 1.053 115.686 114.554 0.132 0.000 2.742 7 T HA 0.657 5.010 4.350 0.005 0.000 0.282 7 T C -0.771 173.921 174.700 -0.013 0.000 1.025 7 T CA -0.426 61.681 62.100 0.011 0.000 1.020 7 T CB 1.668 70.496 68.868 -0.068 0.000 1.317 7 T HN 0.677 nan 8.240 nan 0.000 0.538 8 T N 0.119 114.647 114.554 -0.042 0.000 2.906 8 T HA 0.489 4.841 4.350 0.005 0.000 0.295 8 T C 0.987 175.648 174.700 -0.064 0.000 1.075 8 T CA -0.686 61.393 62.100 -0.035 0.000 1.005 8 T CB 1.234 70.092 68.868 -0.016 0.000 1.136 8 T HN 0.358 nan 8.240 nan 0.000 0.498 9 I N 1.585 122.136 120.570 -0.032 0.000 2.335 9 I HA -0.149 4.024 4.170 0.005 0.000 0.251 9 I C 2.389 178.447 176.117 -0.098 0.000 1.129 9 I CA 1.597 62.872 61.300 -0.042 0.000 1.402 9 I CB -0.611 37.413 38.000 0.041 0.000 1.069 9 I HN 0.898 nan 8.210 nan 0.000 0.424 10 E N -0.460 119.698 120.200 -0.070 0.000 2.418 10 E HA -0.184 4.168 4.350 0.005 0.000 0.197 10 E C 1.117 177.639 176.600 -0.130 0.000 1.026 10 E CA 1.173 57.526 56.400 -0.078 0.000 0.862 10 E CB -0.882 28.799 29.700 -0.032 0.000 0.799 10 E HN 0.656 nan 8.360 nan 0.000 0.518 11 N N 0.517 119.122 118.700 -0.158 0.000 2.398 11 N HA -0.011 4.732 4.740 0.005 0.000 0.188 11 N C 0.225 175.506 175.510 -0.381 0.000 1.122 11 N CA 0.232 53.164 53.050 -0.197 0.000 0.866 11 N CB 0.370 38.776 38.487 -0.135 0.000 0.970 11 N HN 0.049 nan 8.380 nan 0.000 0.462 12 Q N -0.415 119.089 119.800 -0.494 0.000 2.227 12 Q HA 0.194 4.536 4.340 0.005 0.000 0.332 12 Q C -2.290 173.249 176.000 -0.768 0.000 0.878 12 Q CA -1.136 54.185 55.803 -0.803 0.000 1.120 12 Q CB 0.986 29.437 28.738 -0.479 0.000 1.315 12 Q HN 0.263 nan 8.270 nan 0.000 0.414 13 P HA -0.021 nan 4.420 nan 0.000 0.253 13 P C 0.309 177.607 177.300 -0.004 0.000 1.281 13 P CA 0.410 63.390 63.100 -0.200 0.000 0.792 13 P CB -0.536 31.125 31.700 -0.065 0.000 1.193 14 W N -3.472 117.903 121.300 0.124 0.000 3.008 14 W HA 0.426 5.090 4.660 0.007 0.000 0.355 14 W C -0.102 176.526 176.519 0.183 0.000 1.095 14 W CA -1.002 56.417 57.345 0.124 0.000 1.738 14 W CB -1.007 28.513 29.460 0.099 0.000 1.091 14 W HN -0.276 nan 8.180 nan 0.000 0.574 15 F N 3.422 123.380 119.950 0.013 0.000 2.484 15 F HA 0.516 5.045 4.527 0.004 0.000 0.360 15 F C 0.185 176.087 175.800 0.170 0.000 1.101 15 F CA -1.679 56.385 58.000 0.107 0.000 1.251 15 F CB 0.888 39.871 39.000 -0.029 0.000 1.132 15 F HN 0.027 nan 8.300 nan 0.000 0.570 16 A N 6.090 128.657 122.820 -0.421 0.000 2.316 16 A HA 0.707 5.030 4.320 0.005 0.000 0.324 16 A C -0.439 176.776 177.584 -0.616 0.000 1.375 16 A CA -0.337 51.457 52.037 -0.406 0.000 0.882 16 A CB -0.318 18.595 19.000 -0.144 0.000 1.152 16 A HN 1.131 nan 8.150 nan 0.000 0.512 17 A N 3.282 125.882 122.820 -0.368 0.000 2.395 17 A HA 0.542 4.865 4.320 0.005 0.000 0.286 17 A C -0.182 177.365 177.584 -0.061 0.000 1.193 17 A CA 0.014 52.004 52.037 -0.079 0.000 0.852 17 A CB -0.612 18.570 19.000 0.302 0.000 1.118 17 A HN 0.707 nan 8.150 nan 0.000 0.524 18 I N 3.325 123.709 120.570 -0.310 0.000 2.315 18 I HA 0.301 4.474 4.170 0.005 0.000 0.291 18 I C -0.698 175.178 176.117 -0.402 0.000 1.006 18 I CA -0.003 61.170 61.300 -0.211 0.000 1.265 18 I CB 0.616 38.548 38.000 -0.114 0.000 1.387 18 I HN 0.572 nan 8.210 nan 0.000 0.475 19 Y N 5.106 125.444 120.300 0.064 0.000 2.387 19 Y HA 0.579 5.132 4.550 0.004 0.000 0.336 19 Y C 0.513 176.445 175.900 0.053 0.000 1.067 19 Y CA -0.719 57.421 58.100 0.068 0.000 1.114 19 Y CB 1.267 39.804 38.460 0.128 0.000 1.208 19 Y HN 0.401 nan 8.280 nan 0.000 0.458 20 R N 2.082 122.649 120.500 0.112 0.000 2.410 20 R HA 0.433 4.776 4.340 0.005 0.000 0.288 20 R C -0.401 175.803 176.300 -0.160 0.000 1.051 20 R CA -0.731 55.259 56.100 -0.183 0.000 1.021 20 R CB 0.931 31.022 30.300 -0.348 0.000 1.032 20 R HN 0.676 nan 8.270 nan 0.000 0.481 21 R N 0.693 121.023 120.500 -0.284 0.000 2.486 21 R HA 0.201 4.543 4.340 0.005 0.000 0.286 21 R C -0.059 176.070 176.300 -0.286 0.000 0.999 21 R CA -0.310 55.691 56.100 -0.165 0.000 0.993 21 R CB 1.076 31.290 30.300 -0.144 0.000 1.084 21 R HN 0.674 nan 8.270 nan 0.000 0.487 22 H N 0.566 119.594 119.070 -0.070 0.000 3.500 22 H HA 0.221 4.780 4.556 0.005 0.000 0.231 22 H C 1.702 177.001 175.328 -0.047 0.000 1.357 22 H CA 0.881 56.889 56.048 -0.066 0.000 1.785 22 H CB -0.611 29.119 29.762 -0.053 0.000 1.552 22 H HN 0.808 nan 8.280 nan 0.000 0.522 23 G N 0.353 109.175 108.800 0.036 0.000 3.645 23 G HA2 -0.409 3.553 3.960 0.005 0.000 0.296 23 G HA3 -0.409 3.553 3.960 0.005 0.000 0.296 23 G C 1.482 176.398 174.900 0.027 0.000 1.048 23 G CA 1.390 46.503 45.100 0.022 0.000 0.970 23 G HN 0.668 nan 8.290 nan 0.000 1.298 24 G N -0.342 108.472 108.800 0.023 0.000 3.356 24 G HA2 0.427 4.389 3.960 0.005 0.000 0.239 24 G HA3 0.427 4.389 3.960 0.005 0.000 0.239 24 G C 0.678 175.583 174.900 0.009 0.000 1.252 24 G CA 1.256 46.350 45.100 -0.010 0.000 1.611 24 G HN 1.433 nan 8.290 nan 0.000 0.580 25 S N -2.522 113.213 115.700 0.058 0.000 3.514 25 S HA -0.228 4.244 4.470 0.005 0.000 0.634 25 S C -0.045 174.645 174.600 0.151 0.000 2.489 25 S CA 0.333 58.569 58.200 0.061 0.000 2.771 25 S CB -0.873 62.335 63.200 0.013 0.000 0.328 25 S HN 0.711 nan 8.310 nan 0.000 1.714 26 V N 2.468 122.446 119.914 0.107 0.000 2.531 26 V HA 0.703 4.826 4.120 0.005 0.000 0.301 26 V C 0.179 176.404 176.094 0.217 0.000 1.034 26 V CA 0.189 62.583 62.300 0.157 0.000 0.865 26 V CB 1.568 33.416 31.823 0.042 0.000 0.995 26 V HN 1.124 nan 8.190 nan 0.000 0.424 27 T N 1.538 116.276 114.554 0.306 0.000 2.893 27 T HA 0.562 4.914 4.350 0.005 0.000 0.291 27 T C -0.785 174.105 174.700 0.315 0.000 1.028 27 T CA -0.671 61.592 62.100 0.272 0.000 0.995 27 T CB 1.429 70.416 68.868 0.199 0.000 1.051 27 T HN 0.434 nan 8.240 nan 0.000 0.470 28 Y N 2.766 123.129 120.300 0.104 0.000 2.569 28 Y HA 0.341 4.894 4.550 0.005 0.000 0.332 28 Y C 0.854 176.733 175.900 -0.036 0.000 1.120 28 Y CA 0.050 58.054 58.100 -0.160 0.000 1.416 28 Y CB 0.346 38.693 38.460 -0.188 0.000 1.210 28 Y HN 0.565 nan 8.280 nan 0.000 0.528 29 V N 4.658 124.254 119.914 -0.529 0.000 2.339 29 V HA -0.052 4.071 4.120 0.005 0.000 0.234 29 V C 0.330 176.188 176.094 -0.394 0.000 1.053 29 V CA 0.958 63.096 62.300 -0.271 0.000 1.042 29 V CB 0.034 31.847 31.823 -0.016 0.000 0.678 29 V HN 0.878 nan 8.190 nan 0.000 0.475 30 c N -2.268 115.893 118.600 -0.732 0.000 3.306 30 c HA 0.668 5.241 4.570 0.005 0.000 0.335 30 c C 0.606 174.613 174.090 -0.138 0.000 1.382 30 c CA -0.660 55.543 56.329 -0.210 0.000 1.254 30 c CB 0.781 43.208 42.510 -0.139 0.000 1.555 30 c HN 0.594 nan 8.230 nan 0.000 0.463 31 G N -0.444 108.491 108.800 0.225 0.000 2.606 31 G HA2 0.815 4.777 3.960 0.005 0.000 0.262 31 G HA3 0.815 4.777 3.960 0.005 0.000 0.262 31 G C -0.012 174.938 174.900 0.082 0.000 1.394 31 G CA 0.228 45.402 45.100 0.124 0.000 1.044 31 G HN 1.733 nan 8.290 nan 0.000 0.553 32 G N -2.268 106.610 108.800 0.129 0.000 2.323 32 G HA2 0.564 4.526 3.960 0.005 0.000 0.291 32 G HA3 0.564 4.526 3.960 0.005 0.000 0.291 32 G C -1.176 173.844 174.900 0.201 0.000 1.278 32 G CA 0.323 45.501 45.100 0.129 0.000 0.860 32 G HN 1.480 nan 8.290 nan 0.000 0.504 33 S N -0.980 114.818 115.700 0.163 0.000 2.533 33 S HA 0.573 5.046 4.470 0.005 0.000 0.271 33 S C -1.218 173.479 174.600 0.162 0.000 1.143 33 S CA -0.675 57.668 58.200 0.238 0.000 0.891 33 S CB 1.969 65.293 63.200 0.206 0.000 1.105 33 S HN 1.326 nan 8.310 nan 0.000 0.468 34 L N 3.040 124.391 121.223 0.213 0.000 2.433 34 L HA 0.342 4.685 4.340 0.005 0.000 0.275 34 L C 0.820 177.756 176.870 0.110 0.000 1.128 34 L CA -0.004 54.922 54.840 0.143 0.000 0.875 34 L CB 0.039 42.189 42.059 0.152 0.000 1.171 34 L HN 0.763 nan 8.230 nan 0.000 0.463 35 M N 2.271 121.934 119.600 0.105 0.000 2.248 35 M HA 0.162 4.645 4.480 0.005 0.000 0.265 35 M C 0.467 176.823 176.300 0.093 0.000 1.079 35 M CA 0.713 56.062 55.300 0.082 0.000 1.150 35 M CB -1.064 31.585 32.600 0.083 0.000 1.366 35 M HN 0.776 nan 8.290 nan 0.000 0.433 36 S N -3.045 112.733 115.700 0.131 0.000 2.608 36 S HA 0.337 4.810 4.470 0.005 0.000 0.285 36 S C -2.636 172.031 174.600 0.113 0.000 1.108 36 S CA -1.073 57.201 58.200 0.124 0.000 0.858 36 S CB 0.928 64.227 63.200 0.166 0.000 1.077 36 S HN -0.146 nan 8.310 nan 0.000 0.450 37 P HA -0.033 nan 4.420 nan 0.000 0.219 37 P C 0.687 177.962 177.300 -0.042 0.000 1.144 37 P CA 1.124 64.238 63.100 0.023 0.000 0.806 37 P CB -0.229 31.494 31.700 0.039 0.000 0.771 38 c N -4.480 114.091 118.600 -0.048 0.000 2.697 38 c HA 0.191 4.764 4.570 0.005 0.000 0.267 38 c C 0.539 174.407 174.090 -0.371 0.000 1.278 38 c CA -0.473 55.699 56.329 -0.261 0.000 1.708 38 c CB -1.795 40.485 42.510 -0.382 0.000 1.860 38 c HN 0.244 nan 8.230 nan 0.000 0.589 39 W N -0.900 120.356 121.300 -0.072 0.000 3.138 39 W HA 0.603 5.265 4.660 0.004 0.000 0.331 39 W C -0.911 175.572 176.519 -0.060 0.000 1.166 39 W CA -0.550 56.760 57.345 -0.058 0.000 1.212 39 W CB 1.308 30.752 29.460 -0.026 0.000 1.399 39 W HN -0.344 nan 8.180 nan 0.000 0.514 40 V N 4.019 124.128 119.914 0.325 0.000 3.001 40 V HA 0.576 4.699 4.120 0.005 0.000 0.314 40 V C -0.952 175.241 176.094 0.165 0.000 1.099 40 V CA -1.261 61.136 62.300 0.162 0.000 0.989 40 V CB 2.324 34.182 31.823 0.060 0.000 1.040 40 V HN 0.497 nan 8.190 nan 0.000 0.434 41 I N 1.230 121.866 120.570 0.110 0.000 2.582 41 I HA 0.761 4.934 4.170 0.005 0.000 0.292 41 I C -0.217 175.943 176.117 0.072 0.000 1.066 41 I CA 0.429 61.778 61.300 0.082 0.000 1.053 41 I CB 2.009 40.030 38.000 0.035 0.000 1.241 41 I HN 0.817 nan 8.210 nan 0.000 0.421 42 S N 4.316 120.048 115.700 0.054 0.000 3.127 42 S HA 0.848 5.321 4.470 0.005 0.000 0.314 42 S C -1.821 172.724 174.600 -0.092 0.000 1.238 42 S CA -0.028 58.178 58.200 0.010 0.000 1.074 42 S CB 1.272 64.516 63.200 0.073 0.000 1.417 42 S HN 0.821 nan 8.310 nan 0.000 0.597 43 A N 1.179 123.849 122.820 -0.251 0.000 2.343 43 A HA 0.596 4.918 4.320 0.005 0.000 0.308 43 A C 0.922 178.171 177.584 -0.558 0.000 1.092 43 A CA 0.349 52.188 52.037 -0.330 0.000 0.751 43 A CB 0.992 19.839 19.000 -0.255 0.000 1.203 43 A HN 1.201 nan 8.150 nan 0.000 0.452 44 T N -0.147 114.165 114.554 -0.405 0.000 2.822 44 T HA -0.296 4.056 4.350 0.005 0.000 0.270 44 T C 1.585 175.865 174.700 -0.700 0.000 1.064 44 T CA 2.327 64.126 62.100 -0.502 0.000 1.131 44 T CB -0.894 67.702 68.868 -0.454 0.000 0.858 44 T HN 0.928 nan 8.240 nan 0.000 0.483 45 H N -0.143 118.495 119.070 -0.719 0.000 2.460 45 H HA -0.090 4.469 4.556 0.004 0.000 0.297 45 H C 2.012 177.090 175.328 -0.417 0.000 1.103 45 H CA 1.476 57.207 56.048 -0.530 0.000 1.292 45 H CB -1.034 28.520 29.762 -0.346 0.000 1.376 45 H HN 0.537 nan 8.280 nan 0.000 0.531 46 c N 0.468 118.427 118.600 -1.067 0.000 2.440 46 c HA -0.062 4.510 4.570 0.005 0.000 0.278 46 c C 2.097 175.865 174.090 -0.537 0.000 1.295 46 c CA 0.673 56.425 56.329 -0.961 0.000 1.738 46 c CB -1.132 40.514 42.510 -1.439 0.000 1.987 46 c HN 0.564 nan 8.230 nan 0.000 0.492 47 F N -0.683 119.183 119.950 -0.140 0.000 2.727 47 F HA 0.319 4.849 4.527 0.004 0.000 0.302 47 F C 1.760 177.580 175.800 0.034 0.000 1.107 47 F CA -0.714 57.270 58.000 -0.027 0.000 1.277 47 F CB -1.067 37.809 39.000 -0.207 0.000 1.079 47 F HN 0.014 nan 8.300 nan 0.000 0.594 48 I N 1.329 121.919 120.570 0.035 0.000 2.248 48 I HA -0.328 3.844 4.170 0.005 0.000 0.248 48 I C 1.405 177.530 176.117 0.013 0.000 1.107 48 I CA 2.026 63.329 61.300 0.005 0.000 1.373 48 I CB -0.264 37.657 38.000 -0.132 0.000 1.055 48 I HN 0.030 nan 8.210 nan 0.000 0.418 49 D N -0.833 119.546 120.400 -0.035 0.000 2.178 49 D HA -0.172 4.471 4.640 0.005 0.000 0.202 49 D C 0.208 176.275 176.300 -0.389 0.000 0.974 49 D CA 1.350 55.188 54.000 -0.270 0.000 0.841 49 D CB -0.019 40.478 40.800 -0.504 0.000 0.953 49 D HN 0.479 nan 8.370 nan 0.000 0.478 50 Y N -0.809 119.583 120.300 0.154 0.000 2.525 50 Y HA 0.301 4.854 4.550 0.004 0.000 0.365 50 Y C -2.012 174.019 175.900 0.217 0.000 0.929 50 Y CA -1.739 56.459 58.100 0.163 0.000 1.196 50 Y CB 0.978 39.540 38.460 0.171 0.000 1.232 50 Y HN -0.029 nan 8.280 nan 0.000 0.613 51 P HA 0.061 nan 4.420 nan 0.000 0.249 51 P C -0.248 177.174 177.300 0.203 0.000 1.544 51 P CA 0.086 63.330 63.100 0.240 0.000 0.932 51 P CB 0.172 31.963 31.700 0.151 0.000 1.524 52 K N 1.528 122.043 120.400 0.192 0.000 2.250 52 K HA 0.092 4.415 4.320 0.005 0.000 0.280 52 K C 1.322 177.999 176.600 0.129 0.000 1.098 52 K CA -0.296 56.053 56.287 0.103 0.000 0.916 52 K CB 0.816 33.336 32.500 0.034 0.000 1.209 52 K HN 0.066 nan 8.250 nan 0.000 0.461 53 K N 1.528 122.013 120.400 0.143 0.000 2.107 53 K HA -0.277 4.046 4.320 0.005 0.000 0.211 53 K C 0.801 177.458 176.600 0.096 0.000 1.049 53 K CA 1.879 58.264 56.287 0.162 0.000 0.927 53 K CB -0.029 32.509 32.500 0.064 0.000 0.714 53 K HN 0.331 nan 8.250 nan 0.000 0.452 54 E N 0.806 121.011 120.200 0.007 0.000 2.455 54 E HA -0.147 4.205 4.350 0.005 0.000 0.202 54 E C 0.822 177.341 176.600 -0.136 0.000 1.045 54 E CA 1.304 57.675 56.400 -0.048 0.000 0.872 54 E CB -0.084 29.589 29.700 -0.045 0.000 0.792 54 E HN 0.466 nan 8.360 nan 0.000 0.542 55 D N -1.120 119.101 120.400 -0.299 0.000 2.348 55 D HA -0.034 4.609 4.640 0.005 0.000 0.211 55 D C -0.251 175.689 176.300 -0.599 0.000 0.998 55 D CA 0.323 54.040 54.000 -0.472 0.000 0.873 55 D CB 0.058 40.510 40.800 -0.581 0.000 0.925 55 D HN 0.205 nan 8.370 nan 0.000 0.524 56 Y N 0.214 120.460 120.300 -0.090 0.000 2.307 56 Y HA 0.441 4.994 4.550 0.005 0.000 0.324 56 Y C 0.681 176.562 175.900 -0.032 0.000 1.238 56 Y CA -0.522 57.530 58.100 -0.081 0.000 1.280 56 Y CB 1.082 39.434 38.460 -0.180 0.000 1.248 56 Y HN -0.285 nan 8.280 nan 0.000 0.508 57 I N 3.291 123.972 120.570 0.184 0.000 2.540 57 I HA 0.248 4.421 4.170 0.005 0.000 0.280 57 I C -0.975 175.304 176.117 0.270 0.000 1.083 57 I CA -0.815 60.575 61.300 0.150 0.000 1.080 57 I CB 1.262 39.363 38.000 0.168 0.000 1.205 57 I HN 0.414 nan 8.210 nan 0.000 0.459 58 V N 3.834 123.848 119.914 0.167 0.000 2.837 58 V HA 0.604 4.727 4.120 0.005 0.000 0.310 58 V C -1.350 174.870 176.094 0.210 0.000 1.059 58 V CA -0.213 62.209 62.300 0.204 0.000 1.004 58 V CB 1.849 33.703 31.823 0.051 0.000 1.045 58 V HN 0.487 nan 8.190 nan 0.000 0.465 59 Y N 2.692 123.115 120.300 0.205 0.000 2.499 59 Y HA 0.778 5.331 4.550 0.005 0.000 0.347 59 Y C -0.045 175.947 175.900 0.153 0.000 0.987 59 Y CA -0.778 57.474 58.100 0.253 0.000 1.044 59 Y CB 2.140 40.763 38.460 0.272 0.000 1.245 59 Y HN 0.695 nan 8.280 nan 0.000 0.461 60 L N 0.669 122.090 121.223 0.330 0.000 2.319 60 L HA 0.757 5.100 4.340 0.005 0.000 0.267 60 L C 0.927 177.956 176.870 0.266 0.000 1.011 60 L CA -0.887 54.086 54.840 0.221 0.000 0.818 60 L CB 1.755 43.888 42.059 0.122 0.000 1.316 60 L HN 0.861 nan 8.230 nan 0.000 0.432 61 G N 0.784 109.708 108.800 0.206 0.000 2.168 61 G HA2 -0.298 3.665 3.960 0.005 0.000 0.263 61 G HA3 -0.298 3.665 3.960 0.005 0.000 0.263 61 G C 0.201 175.217 174.900 0.193 0.000 0.977 61 G CA 0.468 45.675 45.100 0.178 0.000 0.659 61 G HN 0.633 nan 8.290 nan 0.000 0.533 62 R N 0.477 121.126 120.500 0.248 0.000 2.357 62 R HA 0.712 5.055 4.340 0.005 0.000 0.296 62 R C 1.146 177.606 176.300 0.266 0.000 1.052 62 R CA 0.535 56.769 56.100 0.223 0.000 0.988 62 R CB 1.085 31.516 30.300 0.219 0.000 1.025 62 R HN -0.004 nan 8.270 nan 0.000 0.469 63 S N 2.732 118.562 115.700 0.216 0.000 2.540 63 S HA 0.381 4.853 4.470 0.005 0.000 0.222 63 S C -0.452 174.354 174.600 0.343 0.000 1.008 63 S CA -0.117 58.221 58.200 0.231 0.000 0.939 63 S CB 0.118 63.383 63.200 0.110 0.000 0.865 63 S HN 0.541 nan 8.310 nan 0.000 0.499 64 R N 0.391 121.068 120.500 0.296 0.000 2.535 64 R HA 0.269 4.612 4.340 0.005 0.000 0.274 64 R C -0.172 176.000 176.300 -0.213 0.000 1.090 64 R CA -0.598 55.577 56.100 0.125 0.000 0.930 64 R CB 1.005 31.314 30.300 0.015 0.000 1.223 64 R HN 0.014 nan 8.270 nan 0.000 0.441 65 L N 2.113 122.917 121.223 -0.698 0.000 2.149 65 L HA -0.292 4.051 4.340 0.005 0.000 0.223 65 L C 0.095 176.839 176.870 -0.211 0.000 1.089 65 L CA 2.292 56.761 54.840 -0.619 0.000 0.800 65 L CB -0.271 41.455 42.059 -0.556 0.000 0.897 65 L HN 0.759 nan 8.230 nan 0.000 0.443 66 N N -1.780 116.816 118.700 -0.174 0.000 2.547 66 N HA 0.246 4.989 4.740 0.005 0.000 0.285 66 N C -1.185 174.250 175.510 -0.126 0.000 1.600 66 N CA -0.080 52.885 53.050 -0.141 0.000 0.872 66 N CB 0.712 39.137 38.487 -0.104 0.000 1.412 66 N HN 0.032 nan 8.380 nan 0.000 0.489 67 S N 0.206 115.833 115.700 -0.123 0.000 2.548 67 S HA 0.323 4.796 4.470 0.005 0.000 0.276 67 S C -0.896 173.653 174.600 -0.085 0.000 1.129 67 S CA -0.855 57.292 58.200 -0.087 0.000 0.931 67 S CB 1.238 64.401 63.200 -0.062 0.000 1.068 67 S HN 0.203 nan 8.310 nan 0.000 0.480 68 N N 2.444 121.106 118.700 -0.063 0.000 2.399 68 N HA 0.243 4.986 4.740 0.005 0.000 0.259 68 N C 0.021 175.532 175.510 0.002 0.000 1.160 68 N CA 0.100 53.132 53.050 -0.031 0.000 0.946 68 N CB 0.333 38.815 38.487 -0.008 0.000 1.156 68 N HN 0.476 nan 8.380 nan 0.000 0.489 69 T N 0.163 114.731 114.554 0.023 0.000 2.847 69 T HA 0.146 4.499 4.350 0.005 0.000 0.279 69 T C 0.330 175.061 174.700 0.053 0.000 0.984 69 T CA -0.942 61.181 62.100 0.040 0.000 0.988 69 T CB 0.398 69.302 68.868 0.061 0.000 1.040 69 T HN 0.462 nan 8.240 nan 0.000 0.528 70 Q N 0.710 120.537 119.800 0.045 0.000 2.385 70 Q HA 0.379 4.722 4.340 0.005 0.000 0.273 70 Q C 0.954 176.990 176.000 0.059 0.000 1.281 70 Q CA 0.498 56.328 55.803 0.045 0.000 0.952 70 Q CB -1.245 27.514 28.738 0.034 0.000 1.419 70 Q HN 1.118 nan 8.270 nan 0.000 0.472 71 G N 1.121 109.959 108.800 0.063 0.000 2.142 71 G HA2 -0.294 3.669 3.960 0.005 0.000 0.225 71 G HA3 -0.294 3.669 3.960 0.005 0.000 0.225 71 G C -0.052 174.907 174.900 0.099 0.000 1.015 71 G CA -0.043 45.098 45.100 0.068 0.000 0.716 71 G HN 0.904 nan 8.290 nan 0.000 0.508 72 E N -0.551 119.726 120.200 0.129 0.000 2.435 72 E HA 0.506 4.859 4.350 0.005 0.000 0.256 72 E C 0.315 177.024 176.600 0.181 0.000 1.245 72 E CA -0.136 56.385 56.400 0.201 0.000 0.989 72 E CB 0.614 30.482 29.700 0.279 0.000 0.983 72 E HN 0.389 nan 8.360 nan 0.000 0.480 73 M N 0.567 120.305 119.600 0.231 0.000 2.530 73 M HA 0.304 4.786 4.480 0.005 0.000 0.307 73 M C -0.375 175.945 176.300 0.034 0.000 1.161 73 M CA -0.767 54.598 55.300 0.108 0.000 0.903 73 M CB 2.691 35.398 32.600 0.179 0.000 1.711 73 M HN 0.431 nan 8.290 nan 0.000 0.451 74 K N 1.687 121.897 120.400 -0.317 0.000 2.130 74 K HA 0.650 4.973 4.320 0.005 0.000 0.268 74 K C -1.873 174.288 176.600 -0.732 0.000 0.983 74 K CA -0.210 55.717 56.287 -0.600 0.000 0.893 74 K CB 0.938 33.148 32.500 -0.483 0.000 1.066 74 K HN 0.470 nan 8.250 nan 0.000 0.450 75 F N 1.720 121.449 119.950 -0.368 0.000 2.547 75 F HA 0.270 4.800 4.527 0.005 0.000 0.316 75 F C 0.238 175.948 175.800 -0.151 0.000 1.121 75 F CA -0.914 56.965 58.000 -0.202 0.000 0.911 75 F CB 1.921 40.834 39.000 -0.143 0.000 1.179 75 F HN 0.527 nan 8.300 nan 0.000 0.443 76 E N 0.583 120.797 120.200 0.022 0.000 2.622 76 E HA 0.626 4.979 4.350 0.005 0.000 0.255 76 E C -1.130 175.503 176.600 0.055 0.000 1.313 76 E CA -0.200 56.212 56.400 0.020 0.000 1.011 76 E CB 0.976 30.660 29.700 -0.027 0.000 1.173 76 E HN 0.301 nan 8.360 nan 0.000 0.601 77 V N 2.195 122.114 119.914 0.010 0.000 2.445 77 V HA 0.109 4.232 4.120 0.005 0.000 0.283 77 V C 0.041 176.106 176.094 -0.048 0.000 1.014 77 V CA -0.441 61.842 62.300 -0.029 0.000 0.852 77 V CB 1.357 33.168 31.823 -0.019 0.000 1.021 77 V HN 0.575 nan 8.190 nan 0.000 0.435 78 E N 3.125 123.269 120.200 -0.093 0.000 2.285 78 E HA 0.045 4.398 4.350 0.005 0.000 0.194 78 E C 0.559 177.112 176.600 -0.079 0.000 0.997 78 E CA 0.840 57.185 56.400 -0.092 0.000 0.845 78 E CB 0.145 29.767 29.700 -0.130 0.000 0.782 78 E HN 0.707 nan 8.360 nan 0.000 0.491 79 N N -1.326 117.319 118.700 -0.092 0.000 2.745 79 N HA 0.283 5.025 4.740 0.005 0.000 0.256 79 N C -2.361 173.156 175.510 0.012 0.000 1.268 79 N CA -0.696 52.341 53.050 -0.021 0.000 0.887 79 N CB 1.062 39.552 38.487 0.006 0.000 1.575 79 N HN -0.038 nan 8.380 nan 0.000 0.496 80 L N 2.498 123.743 121.223 0.036 0.000 2.356 80 L HA 0.747 5.090 4.340 0.005 0.000 0.277 80 L C -1.618 175.319 176.870 0.111 0.000 0.996 80 L CA -0.407 54.442 54.840 0.015 0.000 0.822 80 L CB 1.132 43.125 42.059 -0.111 0.000 1.256 80 L HN 0.571 nan 8.230 nan 0.000 0.413 81 I N 5.822 126.504 120.570 0.185 0.000 2.447 81 I HA 0.469 4.641 4.170 0.005 0.000 0.287 81 I C -0.783 175.528 176.117 0.323 0.000 1.023 81 I CA -0.107 61.324 61.300 0.219 0.000 1.083 81 I CB 1.774 39.880 38.000 0.177 0.000 1.245 81 I HN 0.458 nan 8.210 nan 0.000 0.434 82 L N 4.725 126.129 121.223 0.303 0.000 2.334 82 L HA 0.472 4.815 4.340 0.005 0.000 0.273 82 L C -0.270 176.848 176.870 0.413 0.000 1.013 82 L CA -1.108 53.911 54.840 0.299 0.000 0.816 82 L CB 1.539 43.703 42.059 0.175 0.000 1.278 82 L HN 0.536 nan 8.230 nan 0.000 0.431 83 H N 1.405 120.627 119.070 0.252 0.000 2.975 83 H HA -0.004 4.554 4.556 0.003 0.000 0.303 83 H C 0.840 176.328 175.328 0.267 0.000 1.023 83 H CA -0.273 55.930 56.048 0.257 0.000 1.473 83 H CB 0.926 30.581 29.762 -0.178 0.000 1.498 83 H HN 0.480 nan 8.280 nan 0.000 0.549 84 K N 2.155 122.536 120.400 -0.033 0.000 2.520 84 K HA -0.153 4.170 4.320 0.005 0.000 0.198 84 K C -0.150 176.473 176.600 0.037 0.000 1.045 84 K CA 1.990 58.279 56.287 0.004 0.000 0.934 84 K CB 0.283 32.801 32.500 0.030 0.000 0.766 84 K HN 0.542 nan 8.250 nan 0.000 0.483 85 D N -0.965 119.528 120.400 0.155 0.000 2.556 85 D HA 0.007 4.649 4.640 0.005 0.000 0.237 85 D C -0.833 175.656 176.300 0.315 0.000 1.296 85 D CA -0.475 53.696 54.000 0.284 0.000 0.807 85 D CB -0.012 40.980 40.800 0.320 0.000 1.084 85 D HN 0.229 nan 8.370 nan 0.000 0.510 86 Y N 3.174 123.605 120.300 0.217 0.000 2.597 86 Y HA 0.198 4.751 4.550 0.004 0.000 0.336 86 Y C 0.178 176.143 175.900 0.109 0.000 1.216 86 Y CA -0.227 57.962 58.100 0.148 0.000 1.463 86 Y CB 0.596 39.128 38.460 0.120 0.000 1.303 86 Y HN -0.131 nan 8.280 nan 0.000 0.576 87 S N 4.509 119.803 115.700 -0.677 0.000 2.572 87 S HA 0.741 5.213 4.470 0.005 0.000 0.274 87 S C -1.113 173.126 174.600 -0.601 0.000 1.150 87 S CA -0.567 57.322 58.200 -0.519 0.000 0.944 87 S CB 1.145 64.193 63.200 -0.254 0.000 1.071 87 S HN 1.187 nan 8.310 nan 0.000 0.479 88 A N 3.196 125.750 122.820 -0.442 0.000 2.922 88 A HA 0.425 4.748 4.320 0.005 0.000 0.298 88 A C 0.061 177.392 177.584 -0.421 0.000 1.588 88 A CA -0.481 51.256 52.037 -0.500 0.000 1.288 88 A CB -0.549 18.335 19.000 -0.193 0.000 1.130 88 A HN 0.839 nan 8.150 nan 0.000 0.557 89 D N 1.320 121.478 120.400 -0.404 0.000 2.339 89 D HA 0.158 4.800 4.640 0.005 0.000 0.245 89 D C 0.291 176.319 176.300 -0.453 0.000 1.115 89 D CA 0.455 54.265 54.000 -0.318 0.000 0.917 89 D CB 0.935 41.642 40.800 -0.155 0.000 1.192 89 D HN 0.452 nan 8.370 nan 0.000 0.428 90 T N 2.588 116.966 114.554 -0.294 0.000 2.656 90 T HA 0.067 4.419 4.350 0.005 0.000 0.263 90 T C 1.589 176.085 174.700 -0.340 0.000 1.017 90 T CA 0.314 62.268 62.100 -0.244 0.000 1.216 90 T CB -0.159 68.629 68.868 -0.133 0.000 0.989 90 T HN 0.478 nan 8.240 nan 0.000 0.507 91 L N -0.106 120.908 121.223 -0.348 0.000 3.467 91 L HA -0.253 4.090 4.340 0.005 0.000 0.185 91 L C 1.362 177.669 176.870 -0.938 0.000 4.356 91 L CA 1.308 55.957 54.840 -0.318 0.000 0.777 91 L CB -2.159 39.840 42.059 -0.099 0.000 3.491 91 L HN 0.757 nan 8.230 nan 0.000 0.841 92 A N 2.041 123.932 122.820 -1.549 0.000 2.546 92 A HA 0.350 4.672 4.320 0.005 0.000 0.243 92 A C 0.055 176.431 177.584 -2.013 0.000 1.063 92 A CA 0.416 50.858 52.037 -2.659 0.000 0.757 92 A CB -0.319 17.680 19.000 -1.668 0.000 0.991 92 A HN 0.362 nan 8.150 nan 0.000 0.503 93 H N 1.638 119.547 119.070 -1.935 0.000 2.499 93 H HA 0.371 4.929 4.556 0.004 0.000 0.340 93 H C -0.628 174.173 175.328 -0.877 0.000 1.148 93 H CA -0.345 55.122 56.048 -0.968 0.000 1.215 93 H CB 1.234 30.746 29.762 -0.417 0.000 1.529 93 H HN 0.750 nan 8.280 nan 0.000 0.510 94 H N 1.885 120.739 119.070 -0.360 0.000 2.466 94 H HA 0.103 4.662 4.556 0.004 0.000 0.338 94 H C 0.250 175.491 175.328 -0.145 0.000 1.091 94 H CA -0.520 55.376 56.048 -0.252 0.000 1.207 94 H CB 1.063 30.641 29.762 -0.306 0.000 1.466 94 H HN 0.735 nan 8.280 nan 0.000 0.493 95 N N 2.221 120.959 118.700 0.063 0.000 2.678 95 N HA -0.232 4.511 4.740 0.005 0.000 0.268 95 N C -0.763 174.691 175.510 -0.094 0.000 1.010 95 N CA 0.346 53.376 53.050 -0.033 0.000 0.784 95 N CB -0.472 37.884 38.487 -0.219 0.000 0.905 95 N HN 0.578 nan 8.380 nan 0.000 0.552 96 D N 1.539 121.924 120.400 -0.025 0.000 2.494 96 D HA 0.395 5.038 4.640 0.005 0.000 0.217 96 D C -0.642 175.518 176.300 -0.233 0.000 1.153 96 D CA -0.226 53.830 54.000 0.094 0.000 0.954 96 D CB 0.143 41.070 40.800 0.211 0.000 1.034 96 D HN 0.348 nan 8.370 nan 0.000 0.518 97 I N 1.879 122.204 120.570 -0.408 0.000 2.722 97 I HA 0.737 4.910 4.170 0.005 0.000 0.295 97 I C -1.852 174.084 176.117 -0.302 0.000 1.161 97 I CA -0.839 60.143 61.300 -0.529 0.000 1.032 97 I CB 1.874 39.207 38.000 -1.112 0.000 1.244 97 I HN 0.254 nan 8.210 nan 0.000 0.421 98 A N 6.957 129.719 122.820 -0.096 0.000 2.549 98 A HA 0.839 5.162 4.320 0.005 0.000 0.297 98 A C -2.013 175.704 177.584 0.222 0.000 1.061 98 A CA -0.563 51.573 52.037 0.165 0.000 0.690 98 A CB 1.239 20.370 19.000 0.218 0.000 1.287 98 A HN 0.638 nan 8.150 nan 0.000 0.402 99 L N 1.209 122.601 121.223 0.283 0.000 2.309 99 L HA 0.702 5.045 4.340 0.005 0.000 0.282 99 L C -1.057 176.034 176.870 0.368 0.000 1.036 99 L CA -0.488 54.496 54.840 0.241 0.000 0.806 99 L CB 1.319 43.344 42.059 -0.056 0.000 1.220 99 L HN 0.537 nan 8.230 nan 0.000 0.429 100 L N 2.949 124.410 121.223 0.397 0.000 2.381 100 L HA 0.437 4.779 4.340 0.005 0.000 0.274 100 L C -0.231 176.694 176.870 0.091 0.000 0.988 100 L CA -0.450 54.499 54.840 0.181 0.000 0.824 100 L CB 1.650 43.679 42.059 -0.050 0.000 1.263 100 L HN 0.389 nan 8.230 nan 0.000 0.410 101 K N 4.587 124.808 120.400 -0.299 0.000 2.292 101 K HA 0.484 4.807 4.320 0.005 0.000 0.290 101 K C 0.063 176.437 176.600 -0.377 0.000 1.083 101 K CA -0.289 55.525 56.287 -0.787 0.000 0.918 101 K CB 0.295 32.239 32.500 -0.927 0.000 1.089 101 K HN 0.621 nan 8.250 nan 0.000 0.473 102 I N 0.619 121.003 120.570 -0.311 0.000 3.432 102 I HA 0.548 4.721 4.170 0.005 0.000 0.291 102 I C -0.264 175.858 176.117 0.008 0.000 1.127 102 I CA -1.085 60.154 61.300 -0.102 0.000 0.962 102 I CB 0.911 38.745 38.000 -0.276 0.000 1.550 102 I HN 0.609 nan 8.210 nan 0.000 0.736 103 R N 1.612 122.288 120.500 0.293 0.000 4.200 103 R HA 0.171 4.514 4.340 0.005 0.000 0.288 103 R C -0.810 175.520 176.300 0.050 0.000 1.035 103 R CA 0.116 56.286 56.100 0.117 0.000 1.305 103 R CB 0.515 30.810 30.300 -0.010 0.000 1.269 103 R HN 1.069 nan 8.270 nan 0.000 0.508 104 S N 2.454 118.095 115.700 -0.098 0.000 2.587 104 S HA 0.105 4.577 4.470 0.005 0.000 0.260 104 S C 0.796 175.262 174.600 -0.224 0.000 1.353 104 S CA -0.243 57.699 58.200 -0.429 0.000 0.995 104 S CB 0.905 63.846 63.200 -0.432 0.000 0.912 104 S HN 0.732 nan 8.310 nan 0.000 0.568 105 K N 0.353 120.615 120.400 -0.230 0.000 2.442 105 K HA -0.128 4.195 4.320 0.005 0.000 0.200 105 K C 1.264 177.801 176.600 -0.106 0.000 1.045 105 K CA 1.566 57.767 56.287 -0.144 0.000 0.937 105 K CB -0.233 32.187 32.500 -0.134 0.000 0.757 105 K HN 0.666 nan 8.250 nan 0.000 0.474 106 E N -1.110 119.024 120.200 -0.108 0.000 2.489 106 E HA 0.035 4.388 4.350 0.005 0.000 0.193 106 E C 0.848 177.411 176.600 -0.061 0.000 1.057 106 E CA 0.418 56.771 56.400 -0.079 0.000 0.866 106 E CB 0.662 30.314 29.700 -0.079 0.000 0.916 106 E HN 0.414 nan 8.360 nan 0.000 0.500 107 G N 1.519 110.283 108.800 -0.061 0.000 2.175 107 G HA2 -0.323 3.640 3.960 0.005 0.000 0.244 107 G HA3 -0.323 3.640 3.960 0.005 0.000 0.244 107 G C 0.029 174.909 174.900 -0.033 0.000 0.982 107 G CA 0.208 45.280 45.100 -0.045 0.000 0.641 107 G HN 0.309 nan 8.290 nan 0.000 0.527 108 R N -0.659 119.829 120.500 -0.019 0.000 2.686 108 R HA 0.757 5.100 4.340 0.005 0.000 0.286 108 R C 0.652 176.997 176.300 0.076 0.000 0.969 108 R CA -0.485 55.620 56.100 0.008 0.000 0.898 108 R CB 0.690 30.993 30.300 0.005 0.000 1.183 108 R HN 0.155 nan 8.270 nan 0.000 0.456 109 c N 1.114 119.751 118.600 0.061 0.000 2.883 109 c HA 0.390 4.963 4.570 0.005 0.000 0.347 109 c C 1.317 175.511 174.090 0.173 0.000 1.361 109 c CA -0.104 56.272 56.329 0.079 0.000 2.102 109 c CB -0.252 42.253 42.510 -0.008 0.000 2.496 109 c HN 0.904 nan 8.230 nan 0.000 0.758 110 A N 0.374 123.272 122.820 0.130 0.000 2.256 110 A HA 0.602 4.925 4.320 0.005 0.000 0.318 110 A C -0.586 177.077 177.584 0.131 0.000 1.103 110 A CA -0.271 51.894 52.037 0.214 0.000 0.860 110 A CB 0.394 19.534 19.000 0.234 0.000 1.182 110 A HN 0.811 nan 8.150 nan 0.000 0.501 111 Q N 0.449 120.334 119.800 0.142 0.000 2.331 111 Q HA 0.363 4.706 4.340 0.005 0.000 0.257 111 Q C -2.568 173.486 176.000 0.091 0.000 0.957 111 Q CA -2.363 53.497 55.803 0.095 0.000 0.923 111 Q CB 0.594 29.380 28.738 0.079 0.000 1.212 111 Q HN 0.285 nan 8.270 nan 0.000 0.443 112 P HA -0.002 nan 4.420 nan 0.000 0.263 112 P C 0.240 177.584 177.300 0.074 0.000 1.601 112 P CA 0.228 63.376 63.100 0.079 0.000 1.161 112 P CB 0.275 32.018 31.700 0.072 0.000 1.730 113 S N 3.274 119.021 115.700 0.078 0.000 2.121 113 S HA 0.185 4.658 4.470 0.005 0.000 0.211 113 S C 1.543 176.180 174.600 0.063 0.000 1.316 113 S CA -0.032 58.208 58.200 0.068 0.000 1.061 113 S CB 0.328 63.572 63.200 0.072 0.000 0.831 113 S HN 0.246 nan 8.310 nan 0.000 0.419 114 R N 0.010 120.543 120.500 0.056 0.000 2.123 114 R HA 0.137 4.480 4.340 0.005 0.000 0.209 114 R C 1.277 177.604 176.300 0.044 0.000 1.078 114 R CA 1.160 57.287 56.100 0.046 0.000 1.028 114 R CB -0.355 29.968 30.300 0.038 0.000 0.939 114 R HN 0.771 nan 8.270 nan 0.000 0.463 115 T N -0.940 113.646 114.554 0.053 0.000 3.223 115 T HA 0.390 4.743 4.350 0.005 0.000 0.259 115 T C 0.426 175.169 174.700 0.072 0.000 1.015 115 T CA -0.180 61.950 62.100 0.051 0.000 0.908 115 T CB -0.001 68.902 68.868 0.058 0.000 1.054 115 T HN 0.099 nan 8.240 nan 0.000 0.567 116 I N 1.326 121.947 120.570 0.085 0.000 2.700 116 I HA 0.290 4.463 4.170 0.005 0.000 0.272 116 I C -1.159 175.033 176.117 0.125 0.000 1.293 116 I CA -0.606 60.758 61.300 0.108 0.000 0.989 116 I CB 1.320 39.387 38.000 0.112 0.000 1.301 116 I HN -0.013 nan 8.210 nan 0.000 0.525 117 Q N 2.302 122.204 119.800 0.169 0.000 2.257 117 Q HA 0.537 4.879 4.340 0.005 0.000 0.262 117 Q C 0.270 176.427 176.000 0.262 0.000 0.997 117 Q CA -0.383 55.545 55.803 0.209 0.000 0.873 117 Q CB 1.810 30.700 28.738 0.253 0.000 1.312 117 Q HN 0.595 nan 8.270 nan 0.000 0.450 118 T N -0.891 113.774 114.554 0.185 0.000 2.748 118 T HA 0.503 4.856 4.350 0.005 0.000 0.304 118 T C 0.061 174.834 174.700 0.122 0.000 1.041 118 T CA -0.473 61.712 62.100 0.142 0.000 1.033 118 T CB 0.130 69.044 68.868 0.076 0.000 0.995 118 T HN 0.370 nan 8.240 nan 0.000 0.536 119 I N -0.758 119.754 120.570 -0.096 0.000 2.608 119 I HA 0.685 4.857 4.170 0.005 0.000 0.295 119 I C 0.247 176.220 176.117 -0.240 0.000 1.049 119 I CA -1.908 59.163 61.300 -0.382 0.000 1.063 119 I CB 1.016 38.394 38.000 -1.036 0.000 1.248 119 I HN 0.925 nan 8.210 nan 0.000 0.424 120 A N 5.071 127.773 122.820 -0.197 0.000 2.462 120 A HA 0.499 4.822 4.320 0.005 0.000 0.243 120 A C 0.170 177.678 177.584 -0.127 0.000 1.076 120 A CA -0.243 51.719 52.037 -0.124 0.000 0.773 120 A CB 0.093 19.039 19.000 -0.089 0.000 1.010 120 A HN 0.681 nan 8.150 nan 0.000 0.493 121 L N 3.039 124.211 121.223 -0.085 0.000 2.473 121 L HA 0.221 4.564 4.340 0.005 0.000 0.268 121 L C -1.341 175.489 176.870 -0.067 0.000 1.215 121 L CA -1.255 53.543 54.840 -0.070 0.000 0.823 121 L CB -0.397 41.633 42.059 -0.048 0.000 1.099 121 L HN 0.582 nan 8.230 nan 0.000 0.483 122 P HA 0.074 nan 4.420 nan 0.000 0.272 122 P C -0.590 176.675 177.300 -0.059 0.000 1.254 122 P CA -0.320 62.749 63.100 -0.051 0.000 0.795 122 P CB 0.517 32.196 31.700 -0.035 0.000 1.022 123 S N -0.139 115.523 115.700 -0.063 0.000 2.713 123 S HA 0.433 4.905 4.470 0.005 0.000 0.277 123 S C 0.704 175.206 174.600 -0.163 0.000 1.168 123 S CA -0.756 57.389 58.200 -0.091 0.000 0.994 123 S CB 0.218 63.384 63.200 -0.056 0.000 1.054 123 S HN 0.393 nan 8.310 nan 0.000 0.555 124 M N 1.879 121.284 119.600 -0.326 0.000 2.228 124 M HA 0.177 4.660 4.480 0.005 0.000 0.326 124 M C -0.268 175.639 176.300 -0.655 0.000 1.122 124 M CA -0.211 54.713 55.300 -0.627 0.000 1.161 124 M CB -0.529 31.457 32.600 -1.023 0.000 1.437 124 M HN 0.784 nan 8.290 nan 0.000 0.465 125 Y N -0.472 119.762 120.300 -0.110 0.000 2.922 125 Y HA -0.260 4.291 4.550 0.003 0.000 0.220 125 Y C -0.564 175.304 175.900 -0.054 0.000 1.086 125 Y CA 0.025 58.069 58.100 -0.094 0.000 0.937 125 Y CB -2.502 35.906 38.460 -0.088 0.000 1.125 125 Y HN 0.663 nan 8.280 nan 0.000 0.514 126 N N 1.966 120.731 118.700 0.107 0.000 2.793 126 N HA 0.136 4.879 4.740 0.005 0.000 0.251 126 N C -1.772 173.751 175.510 0.023 0.000 1.308 126 N CA -0.435 52.656 53.050 0.069 0.000 0.781 126 N CB 1.016 39.544 38.487 0.069 0.000 1.439 126 N HN 0.414 nan 8.380 nan 0.000 0.562 127 D N 2.428 122.842 120.400 0.023 0.000 2.629 127 D HA 0.354 4.997 4.640 0.005 0.000 0.250 127 D C -2.027 174.267 176.300 -0.009 0.000 1.126 127 D CA -0.898 53.108 54.000 0.011 0.000 0.852 127 D CB 2.827 43.648 40.800 0.035 0.000 1.335 127 D HN 0.260 nan 8.370 nan 0.000 0.518 128 P HA 0.002 nan 4.420 nan 0.000 0.268 128 P C -0.166 177.096 177.300 -0.062 0.000 1.208 128 P CA -0.190 62.880 63.100 -0.050 0.000 0.777 128 P CB 0.956 32.629 31.700 -0.046 0.000 0.875 129 Q N 2.131 121.853 119.800 -0.129 0.000 2.256 129 Q HA 0.231 4.574 4.340 0.005 0.000 0.232 129 Q C -0.196 175.669 176.000 -0.225 0.000 0.965 129 Q CA -0.789 54.862 55.803 -0.253 0.000 0.908 129 Q CB 0.376 28.843 28.738 -0.451 0.000 1.209 129 Q HN 0.389 nan 8.270 nan 0.000 0.489 130 F N -0.522 119.438 119.950 0.016 0.000 2.628 130 F HA 0.346 4.876 4.527 0.005 0.000 0.362 130 F C 1.335 177.139 175.800 0.007 0.000 1.148 130 F CA 0.433 58.442 58.000 0.015 0.000 1.352 130 F CB -0.502 38.512 39.000 0.024 0.000 1.081 130 F HN 0.871 nan 8.300 nan 0.000 0.605 131 G N 0.998 109.973 108.800 0.292 0.000 2.199 131 G HA2 -0.268 3.695 3.960 0.005 0.000 0.254 131 G HA3 -0.268 3.695 3.960 0.005 0.000 0.254 131 G C 0.264 175.205 174.900 0.068 0.000 0.982 131 G CA 0.095 45.308 45.100 0.189 0.000 0.632 131 G HN 1.003 nan 8.290 nan 0.000 0.529 132 T N 1.941 116.508 114.554 0.022 0.000 2.919 132 T HA 0.480 4.833 4.350 0.005 0.000 0.302 132 T C 0.635 175.330 174.700 -0.008 0.000 1.031 132 T CA 0.657 62.752 62.100 -0.009 0.000 1.127 132 T CB 1.314 70.163 68.868 -0.032 0.000 0.952 132 T HN 0.316 nan 8.240 nan 0.000 0.540 133 S N 2.023 117.716 115.700 -0.012 0.000 2.489 133 S HA 0.406 4.878 4.470 0.005 0.000 0.277 133 S C 0.201 174.781 174.600 -0.033 0.000 1.230 133 S CA -0.888 57.300 58.200 -0.020 0.000 1.053 133 S CB 0.128 63.321 63.200 -0.012 0.000 0.955 133 S HN 0.778 nan 8.310 nan 0.000 0.488 134 c N 1.915 120.483 118.600 -0.054 0.000 2.924 134 c HA 0.820 5.392 4.570 0.005 0.000 0.399 134 c C 0.055 174.112 174.090 -0.056 0.000 1.795 134 c CA -0.893 55.401 56.329 -0.059 0.000 1.685 134 c CB 0.980 43.431 42.510 -0.099 0.000 2.218 134 c HN 0.961 nan 8.230 nan 0.000 0.474 135 E N 0.591 120.765 120.200 -0.044 0.000 2.356 135 E HA 0.762 5.115 4.350 0.005 0.000 0.275 135 E C -1.598 174.991 176.600 -0.019 0.000 0.904 135 E CA -0.561 55.823 56.400 -0.027 0.000 0.757 135 E CB 1.571 31.276 29.700 0.008 0.000 1.232 135 E HN 0.732 nan 8.360 nan 0.000 0.442 136 I N -0.799 119.753 120.570 -0.030 0.000 2.646 136 I HA 0.660 4.833 4.170 0.005 0.000 0.299 136 I C -0.885 175.183 176.117 -0.080 0.000 1.036 136 I CA -0.865 60.427 61.300 -0.013 0.000 1.074 136 I CB 2.349 40.365 38.000 0.027 0.000 1.258 136 I HN 0.477 nan 8.210 nan 0.000 0.430 137 T N 2.295 116.772 114.554 -0.129 0.000 2.893 137 T HA 0.867 5.220 4.350 0.005 0.000 0.293 137 T C -0.091 174.304 174.700 -0.510 0.000 1.027 137 T CA -0.778 61.096 62.100 -0.377 0.000 0.988 137 T CB 1.901 70.443 68.868 -0.543 0.000 1.043 137 T HN 1.223 nan 8.240 nan 0.000 0.461 138 G N 0.292 108.737 108.800 -0.591 0.000 2.430 138 G HA2 0.512 4.475 3.960 0.005 0.000 0.300 138 G HA3 0.512 4.475 3.960 0.005 0.000 0.300 138 G C -1.807 172.864 174.900 -0.381 0.000 1.330 138 G CA -0.689 44.165 45.100 -0.410 0.000 0.813 138 G HN 0.468 nan 8.290 nan 0.000 0.487 139 F N 1.600 121.512 119.950 -0.063 0.000 2.879 139 F HA 0.483 5.013 4.527 0.004 0.000 0.354 139 F C 1.235 176.900 175.800 -0.225 0.000 1.291 139 F CA -0.446 57.485 58.000 -0.115 0.000 1.238 139 F CB 1.036 39.895 39.000 -0.234 0.000 1.005 139 F HN 0.635 nan 8.300 nan 0.000 0.508 140 G N 0.460 109.201 108.800 -0.098 0.000 2.537 140 G HA2 0.253 4.216 3.960 0.005 0.000 0.273 140 G HA3 0.253 4.216 3.960 0.005 0.000 0.273 140 G C -0.126 174.605 174.900 -0.282 0.000 1.189 140 G CA -0.656 44.262 45.100 -0.303 0.000 0.881 140 G HN 0.131 nan 8.290 nan 0.000 0.535 141 K N -0.051 120.126 120.400 -0.372 0.000 2.561 141 K HA -0.036 4.287 4.320 0.005 0.000 0.280 141 K C 1.163 177.725 176.600 -0.064 0.000 0.975 141 K CA 0.495 56.699 56.287 -0.138 0.000 1.024 141 K CB 0.791 33.258 32.500 -0.055 0.000 0.883 141 K HN 0.630 nan 8.250 nan 0.000 0.496 142 E N 1.310 121.499 120.200 -0.019 0.000 2.230 142 E HA -0.059 4.294 4.350 0.005 0.000 0.192 142 E C -0.298 176.290 176.600 -0.021 0.000 0.987 142 E CA 0.677 57.064 56.400 -0.022 0.000 0.841 142 E CB 0.215 29.912 29.700 -0.005 0.000 0.783 142 E HN 0.483 nan 8.360 nan 0.000 0.481 143 N N -1.329 117.370 118.700 -0.002 0.000 2.264 143 N HA 0.100 4.843 4.740 0.005 0.000 0.288 143 N C -0.149 175.380 175.510 0.031 0.000 1.094 143 N CA -0.262 52.794 53.050 0.010 0.000 0.817 143 N CB 2.095 40.589 38.487 0.012 0.000 1.604 143 N HN -0.191 nan 8.380 nan 0.000 0.473 144 S N -0.715 115.011 115.700 0.043 0.000 2.423 144 S HA -0.167 4.306 4.470 0.005 0.000 0.231 144 S C 1.833 176.485 174.600 0.087 0.000 1.014 144 S CA 1.519 59.757 58.200 0.065 0.000 0.965 144 S CB -0.435 62.807 63.200 0.069 0.000 0.785 144 S HN 0.821 nan 8.310 nan 0.000 0.495 145 T N -0.385 114.217 114.554 0.080 0.000 3.023 145 T HA 0.045 4.398 4.350 0.005 0.000 0.266 145 T C 0.315 175.093 174.700 0.131 0.000 1.093 145 T CA 0.230 62.387 62.100 0.096 0.000 1.129 145 T CB -0.440 68.471 68.868 0.072 0.000 0.899 145 T HN 0.104 nan 8.240 nan 0.000 0.491 146 D N 1.759 122.218 120.400 0.098 0.000 2.423 146 D HA 0.169 4.812 4.640 0.005 0.000 0.238 146 D C 0.417 176.805 176.300 0.147 0.000 1.142 146 D CA -0.134 53.906 54.000 0.066 0.000 0.884 146 D CB 0.538 41.348 40.800 0.018 0.000 1.199 146 D HN 0.610 nan 8.370 nan 0.000 0.438 147 Y N -0.275 120.092 120.300 0.111 0.000 2.527 147 Y HA 0.388 4.941 4.550 0.004 0.000 0.247 147 Y C -0.368 175.613 175.900 0.135 0.000 1.138 147 Y CA -0.561 57.614 58.100 0.124 0.000 1.228 147 Y CB -0.035 38.474 38.460 0.081 0.000 1.252 147 Y HN 0.071 nan 8.280 nan 0.000 0.531 148 L N 1.855 122.868 121.223 -0.350 0.000 2.307 148 L HA 0.400 4.742 4.340 0.005 0.000 0.284 148 L C -0.604 176.356 176.870 0.151 0.000 1.023 148 L CA -1.017 53.739 54.840 -0.139 0.000 0.810 148 L CB 1.271 43.160 42.059 -0.283 0.000 1.231 148 L HN 0.129 nan 8.230 nan 0.000 0.423 149 Y N 2.742 123.013 120.300 -0.048 0.000 2.336 149 Y HA 0.142 4.694 4.550 0.004 0.000 0.331 149 Y C -1.442 174.443 175.900 -0.026 0.000 1.211 149 Y CA -2.150 55.937 58.100 -0.021 0.000 1.346 149 Y CB 0.657 39.089 38.460 -0.046 0.000 1.271 149 Y HN 0.384 nan 8.280 nan 0.000 0.538 150 P HA -0.101 nan 4.420 nan 0.000 0.267 150 P C -0.187 177.171 177.300 0.095 0.000 1.200 150 P CA 0.167 63.361 63.100 0.156 0.000 0.772 150 P CB 1.143 33.005 31.700 0.270 0.000 0.855 151 E N 0.854 121.060 120.200 0.010 0.000 2.442 151 E HA -0.056 4.297 4.350 0.005 0.000 0.195 151 E C 0.826 177.384 176.600 -0.070 0.000 1.030 151 E CA 0.587 56.947 56.400 -0.066 0.000 0.869 151 E CB 0.188 29.835 29.700 -0.088 0.000 0.857 151 E HN 0.498 nan 8.360 nan 0.000 0.505 152 Q N -0.364 119.340 119.800 -0.160 0.000 2.240 152 Q HA 0.426 4.769 4.340 0.005 0.000 0.260 152 Q C -1.015 175.096 176.000 0.185 0.000 1.018 152 Q CA -1.031 54.679 55.803 -0.156 0.000 0.898 152 Q CB 1.101 29.408 28.738 -0.717 0.000 1.301 152 Q HN 0.253 nan 8.270 nan 0.000 0.469 153 L N 1.133 122.462 121.223 0.176 0.000 2.436 153 L HA 0.400 4.743 4.340 0.005 0.000 0.265 153 L C -1.153 175.715 176.870 -0.003 0.000 1.168 153 L CA 0.375 55.111 54.840 -0.173 0.000 0.815 153 L CB 0.711 42.470 42.059 -0.500 0.000 1.109 153 L HN 0.564 nan 8.230 nan 0.000 0.462 154 K N 4.143 124.446 120.400 -0.161 0.000 2.328 154 K HA 0.683 5.006 4.320 0.005 0.000 0.246 154 K C -1.216 175.266 176.600 -0.196 0.000 0.955 154 K CA -0.829 55.421 56.287 -0.061 0.000 0.817 154 K CB 2.126 34.600 32.500 -0.042 0.000 1.208 154 K HN 0.674 nan 8.250 nan 0.000 0.432 155 M N -1.122 118.391 119.600 -0.146 0.000 2.501 155 M HA 0.589 5.072 4.480 0.005 0.000 0.293 155 M C -0.664 175.570 176.300 -0.109 0.000 1.192 155 M CA -0.314 54.898 55.300 -0.145 0.000 0.886 155 M CB 2.271 34.791 32.600 -0.134 0.000 1.710 155 M HN 0.421 nan 8.290 nan 0.000 0.457 156 T N 0.661 115.163 114.554 -0.087 0.000 2.731 156 T HA 0.867 5.220 4.350 0.005 0.000 0.300 156 T C -1.835 172.835 174.700 -0.051 0.000 1.283 156 T CA -0.534 61.525 62.100 -0.068 0.000 1.005 156 T CB 1.849 70.677 68.868 -0.066 0.000 1.420 156 T HN 0.719 nan 8.240 nan 0.000 0.503 157 V N 1.211 121.099 119.914 -0.044 0.000 2.925 157 V HA 0.909 5.032 4.120 0.005 0.000 0.311 157 V C -1.075 174.996 176.094 -0.038 0.000 1.104 157 V CA -0.509 61.767 62.300 -0.040 0.000 0.954 157 V CB 2.095 33.900 31.823 -0.030 0.000 1.022 157 V HN 0.696 nan 8.190 nan 0.000 0.427 158 V N 4.333 124.218 119.914 -0.048 0.000 2.789 158 V HA 0.423 4.545 4.120 0.005 0.000 0.300 158 V C -0.558 175.503 176.094 -0.054 0.000 1.184 158 V CA -0.819 61.452 62.300 -0.049 0.000 0.930 158 V CB 2.278 34.063 31.823 -0.064 0.000 1.041 158 V HN 0.846 nan 8.190 nan 0.000 0.430 159 K N 3.453 123.838 120.400 -0.026 0.000 2.154 159 K HA 0.478 4.800 4.320 0.005 0.000 0.264 159 K C -0.848 175.750 176.600 -0.004 0.000 1.008 159 K CA -0.610 55.673 56.287 -0.007 0.000 0.937 159 K CB 1.633 34.144 32.500 0.018 0.000 1.002 159 K HN 0.412 nan 8.250 nan 0.000 0.469 160 L N 3.211 124.446 121.223 0.021 0.000 2.292 160 L HA 0.304 4.647 4.340 0.005 0.000 0.284 160 L C -0.503 176.432 176.870 0.109 0.000 1.065 160 L CA -0.294 54.569 54.840 0.038 0.000 0.806 160 L CB 0.868 42.945 42.059 0.029 0.000 1.175 160 L HN 0.421 nan 8.230 nan 0.000 0.431 161 I N 2.105 122.737 120.570 0.103 0.000 2.707 161 I HA 0.412 4.585 4.170 0.005 0.000 0.309 161 I C 0.017 176.236 176.117 0.169 0.000 1.001 161 I CA -0.009 61.369 61.300 0.130 0.000 1.129 161 I CB 2.026 40.094 38.000 0.113 0.000 1.308 161 I HN 0.702 nan 8.210 nan 0.000 0.466 162 S N 3.394 119.192 115.700 0.163 0.000 2.565 162 S HA 0.171 4.644 4.470 0.005 0.000 0.274 162 S C 1.173 175.874 174.600 0.168 0.000 1.309 162 S CA -0.289 58.024 58.200 0.188 0.000 1.043 162 S CB 0.539 63.794 63.200 0.093 0.000 0.939 162 S HN 0.795 nan 8.310 nan 0.000 0.504 163 H N 3.084 122.207 119.070 0.089 0.000 2.387 163 H HA -0.192 4.367 4.556 0.005 0.000 0.299 163 H C 2.203 177.555 175.328 0.040 0.000 1.099 163 H CA 2.022 58.113 56.048 0.071 0.000 1.315 163 H CB 0.012 29.813 29.762 0.064 0.000 1.380 163 H HN 0.837 nan 8.280 nan 0.000 0.513 164 R N 0.867 121.292 120.500 -0.125 0.000 2.120 164 R HA -0.140 4.203 4.340 0.005 0.000 0.234 164 R C 2.287 178.479 176.300 -0.180 0.000 1.123 164 R CA 1.904 57.877 56.100 -0.212 0.000 0.975 164 R CB -0.308 29.913 30.300 -0.130 0.000 0.866 164 R HN 0.490 nan 8.270 nan 0.000 0.446 165 E N -0.238 119.894 120.200 -0.114 0.000 2.112 165 E HA -0.166 4.186 4.350 0.005 0.000 0.190 165 E C 1.565 178.093 176.600 -0.120 0.000 0.979 165 E CA 1.131 57.446 56.400 -0.141 0.000 0.814 165 E CB -0.071 29.594 29.700 -0.058 0.000 0.762 165 E HN 0.448 nan 8.360 nan 0.000 0.460 166 c N 0.832 119.490 118.600 0.097 0.000 2.495 166 c HA 0.145 4.718 4.570 0.005 0.000 0.275 166 c C 2.014 176.216 174.090 0.187 0.000 1.392 166 c CA 0.178 56.693 56.329 0.310 0.000 1.766 166 c CB -0.688 41.990 42.510 0.280 0.000 1.933 166 c HN 0.425 nan 8.230 nan 0.000 0.519 167 Q N 0.419 120.216 119.800 -0.004 0.000 2.329 167 Q HA 0.068 4.411 4.340 0.005 0.000 0.208 167 Q C 0.152 176.051 176.000 -0.167 0.000 0.934 167 Q CA 0.149 55.916 55.803 -0.060 0.000 0.951 167 Q CB -0.011 28.602 28.738 -0.208 0.000 1.017 167 Q HN 0.632 nan 8.270 nan 0.000 0.490 168 Q N 1.493 121.108 119.800 -0.309 0.000 2.286 168 Q HA -0.036 4.306 4.340 0.005 0.000 0.290 168 Q C -1.510 174.285 176.000 -0.341 0.000 1.049 168 Q CA -0.935 54.578 55.803 -0.484 0.000 0.923 168 Q CB 0.629 28.783 28.738 -0.973 0.000 1.183 168 Q HN 0.184 nan 8.270 nan 0.000 0.383 169 P HA -0.122 nan 4.420 nan 0.000 0.234 169 P C 0.063 177.206 177.300 -0.260 0.000 1.167 169 P CA 1.208 64.125 63.100 -0.304 0.000 0.763 169 P CB 0.216 31.702 31.700 -0.356 0.000 0.835 170 H N -2.815 116.205 119.070 -0.084 0.000 2.512 170 H HA 0.025 4.584 4.556 0.005 0.000 0.279 170 H C 1.294 176.688 175.328 0.109 0.000 0.999 170 H CA 0.555 56.589 56.048 -0.023 0.000 1.283 170 H CB -0.164 29.558 29.762 -0.067 0.000 1.421 170 H HN 0.122 nan 8.280 nan 0.000 0.554 171 Y N -0.765 119.468 120.300 -0.112 0.000 2.926 171 Y HA 0.030 4.582 4.550 0.004 0.000 0.207 171 Y C 1.029 176.729 175.900 -0.333 0.000 0.927 171 Y CA -0.203 57.715 58.100 -0.304 0.000 1.055 171 Y CB -0.734 37.566 38.460 -0.266 0.000 1.056 171 Y HN 0.032 nan 8.280 nan 0.000 0.462 172 Y N 0.160 120.591 120.300 0.218 0.000 2.557 172 Y HA 0.426 4.978 4.550 0.005 0.000 0.247 172 Y C 1.283 177.258 175.900 0.125 0.000 1.164 172 Y CA -0.356 57.844 58.100 0.167 0.000 1.218 172 Y CB 0.163 38.733 38.460 0.183 0.000 1.210 172 Y HN 0.541 nan 8.280 nan 0.000 0.529 173 G N 0.454 109.358 108.800 0.173 0.000 2.566 173 G HA2 -0.320 3.643 3.960 0.005 0.000 0.280 173 G HA3 -0.320 3.643 3.960 0.005 0.000 0.280 173 G C 0.920 175.884 174.900 0.106 0.000 1.225 173 G CA 0.335 45.486 45.100 0.084 0.000 0.966 173 G HN 0.227 nan 8.290 nan 0.000 0.560 174 S N 0.830 116.584 115.700 0.090 0.000 2.803 174 S HA 0.266 4.739 4.470 0.005 0.000 0.228 174 S C 1.299 175.990 174.600 0.152 0.000 0.953 174 S CA 1.203 59.468 58.200 0.109 0.000 0.983 174 S CB 0.507 63.744 63.200 0.063 0.000 0.784 174 S HN 0.604 nan 8.310 nan 0.000 0.498 175 E N 1.312 121.632 120.200 0.199 0.000 2.465 175 E HA 0.083 4.436 4.350 0.005 0.000 0.209 175 E C 0.600 177.369 176.600 0.282 0.000 0.951 175 E CA -0.104 56.417 56.400 0.202 0.000 0.997 175 E CB 0.280 30.075 29.700 0.159 0.000 1.025 175 E HN 0.385 nan 8.360 nan 0.000 0.500 176 V N -1.666 118.439 119.914 0.319 0.000 3.214 176 V HA 0.657 4.780 4.120 0.005 0.000 0.306 176 V C 0.610 176.828 176.094 0.207 0.000 1.078 176 V CA -0.125 62.333 62.300 0.264 0.000 1.077 176 V CB 1.276 33.247 31.823 0.247 0.000 1.121 176 V HN 0.083 nan 8.190 nan 0.000 0.468 177 T N -0.331 114.250 114.554 0.044 0.000 2.598 177 T HA 0.362 4.715 4.350 0.005 0.000 0.289 177 T C 1.029 175.516 174.700 -0.355 0.000 1.056 177 T CA 0.379 62.404 62.100 -0.125 0.000 1.088 177 T CB 1.073 69.925 68.868 -0.027 0.000 1.519 177 T HN 1.022 nan 8.240 nan 0.000 0.488 178 T N 0.434 114.775 114.554 -0.356 0.000 2.951 178 T HA 0.064 4.416 4.350 0.005 0.000 0.268 178 T C 0.980 175.429 174.700 -0.418 0.000 1.073 178 T CA 0.930 62.791 62.100 -0.397 0.000 1.134 178 T CB -0.268 68.464 68.868 -0.228 0.000 0.884 178 T HN 0.503 nan 8.240 nan 0.000 0.479 179 K N 0.781 120.926 120.400 -0.425 0.000 2.577 179 K HA 0.466 4.788 4.320 0.005 0.000 0.210 179 K C -0.126 176.380 176.600 -0.156 0.000 1.048 179 K CA 0.088 56.089 56.287 -0.476 0.000 1.188 179 K CB 0.069 32.284 32.500 -0.474 0.000 0.910 179 K HN 0.352 nan 8.250 nan 0.000 0.483 180 M N 1.115 120.652 119.600 -0.105 0.000 2.378 180 M HA 0.372 4.855 4.480 0.005 0.000 0.289 180 M C -1.569 174.723 176.300 -0.013 0.000 1.136 180 M CA -0.608 54.685 55.300 -0.012 0.000 0.917 180 M CB 2.388 35.007 32.600 0.031 0.000 1.669 180 M HN 0.033 nan 8.290 nan 0.000 0.461 181 L N 2.377 123.618 121.223 0.031 0.000 2.343 181 L HA 0.533 4.876 4.340 0.005 0.000 0.278 181 L C -0.933 176.010 176.870 0.122 0.000 0.996 181 L CA -0.539 54.345 54.840 0.074 0.000 0.831 181 L CB 1.711 43.820 42.059 0.084 0.000 1.232 181 L HN 0.808 nan 8.230 nan 0.000 0.413 182 c N 3.024 121.688 118.600 0.107 0.000 2.422 182 c HA 0.932 5.505 4.570 0.005 0.000 0.364 182 c C 0.506 174.663 174.090 0.111 0.000 1.251 182 c CA -0.407 55.995 56.329 0.121 0.000 2.441 182 c CB 0.846 43.431 42.510 0.124 0.000 2.393 182 c HN 0.902 nan 8.230 nan 0.000 0.606 183 A N 0.662 123.546 122.820 0.107 0.000 2.583 183 A HA 0.880 5.203 4.320 0.005 0.000 0.298 183 A C -1.018 176.587 177.584 0.036 0.000 1.055 183 A CA 0.288 52.337 52.037 0.020 0.000 0.714 183 A CB 0.653 19.575 19.000 -0.130 0.000 1.277 183 A HN 2.310 nan 8.150 nan 0.000 0.406 184 A N 1.070 123.890 122.820 0.001 0.000 2.549 184 A HA 0.631 4.954 4.320 0.005 0.000 0.291 184 A C -1.461 176.116 177.584 -0.012 0.000 1.034 184 A CA 0.035 52.069 52.037 -0.006 0.000 0.655 184 A CB 0.557 19.541 19.000 -0.028 0.000 1.299 184 A HN 1.526 nan 8.150 nan 0.000 0.427 185 D N 1.358 121.755 120.400 -0.005 0.000 2.390 185 D HA 0.331 4.974 4.640 0.005 0.000 0.249 185 D C -2.277 174.025 176.300 0.003 0.000 1.144 185 D CA -0.797 53.204 54.000 0.003 0.000 0.880 185 D CB 0.729 41.535 40.800 0.009 0.000 1.182 185 D HN 0.122 nan 8.370 nan 0.000 0.451 186 P HA -0.083 nan 4.420 nan 0.000 0.255 186 P C 0.178 177.492 177.300 0.023 0.000 1.161 186 P CA 0.184 63.289 63.100 0.009 0.000 0.768 186 P CB 0.285 31.995 31.700 0.016 0.000 0.746 187 Q N 1.924 121.723 119.800 -0.002 0.000 2.411 187 Q HA -0.237 4.106 4.340 0.005 0.000 0.348 187 Q C 0.893 176.984 176.000 0.152 0.000 1.261 187 Q CA 1.053 56.852 55.803 -0.006 0.000 1.040 187 Q CB -0.047 28.608 28.738 -0.138 0.000 1.263 187 Q HN 0.660 nan 8.270 nan 0.000 0.435 188 W N -0.449 120.819 121.300 -0.054 0.000 1.000 188 W HA -0.291 4.372 4.660 0.005 0.000 0.227 188 W C 1.319 177.815 176.519 -0.040 0.000 0.947 188 W CA 1.630 58.947 57.345 -0.047 0.000 0.364 188 W CB -1.232 28.206 29.460 -0.037 0.000 1.946 188 W HN 0.726 nan 8.180 nan 0.000 1.229 189 K N -0.629 119.875 120.400 0.175 0.000 2.370 189 K HA 0.157 4.480 4.320 0.005 0.000 0.194 189 K C 0.876 177.493 176.600 0.029 0.000 1.070 189 K CA 1.605 57.938 56.287 0.076 0.000 0.998 189 K CB 0.487 33.009 32.500 0.036 0.000 0.911 189 K HN -0.025 nan 8.250 nan 0.000 0.533 190 T N -0.745 113.825 114.554 0.026 0.000 2.906 190 T HA 0.539 4.891 4.350 0.005 0.000 0.295 190 T C -1.794 172.916 174.700 0.016 0.000 1.075 190 T CA -0.627 61.474 62.100 0.002 0.000 1.005 190 T CB 1.376 70.232 68.868 -0.019 0.000 1.136 190 T HN 0.061 nan 8.240 nan 0.000 0.498 191 D N -0.031 120.375 120.400 0.011 0.000 2.940 191 D HA 0.299 4.942 4.640 0.005 0.000 0.304 191 D C -0.468 175.852 176.300 0.033 0.000 1.255 191 D CA -0.282 53.739 54.000 0.036 0.000 0.734 191 D CB 1.069 41.894 40.800 0.041 0.000 1.261 191 D HN 0.588 nan 8.370 nan 0.000 0.436 192 S N -0.695 115.040 115.700 0.058 0.000 2.566 192 S HA 0.818 5.291 4.470 0.005 0.000 0.277 192 S C 0.190 174.793 174.600 0.005 0.000 1.150 192 S CA -0.340 57.880 58.200 0.033 0.000 1.032 192 S CB 1.392 64.625 63.200 0.056 0.000 1.157 192 S HN 0.772 nan 8.310 nan 0.000 0.507 193 c N -1.342 117.252 118.600 -0.010 0.000 3.299 193 c HA 0.354 4.927 4.570 0.005 0.000 0.350 193 c C -1.435 172.647 174.090 -0.013 0.000 1.794 193 c CA -0.510 55.813 56.329 -0.011 0.000 1.114 193 c CB 0.345 42.834 42.510 -0.035 0.000 2.072 193 c HN 0.924 nan 8.230 nan 0.000 0.406 194 Q N 0.126 119.914 119.800 -0.021 0.000 2.373 194 Q HA 0.419 4.761 4.340 0.005 0.000 0.255 194 Q C 0.842 176.767 176.000 -0.124 0.000 0.980 194 Q CA 1.465 57.270 55.803 0.003 0.000 0.882 194 Q CB 0.817 29.600 28.738 0.074 0.000 1.249 194 Q HN 1.668 nan 8.270 nan 0.000 0.438 195 G N 3.107 111.956 108.800 0.082 0.000 2.366 195 G HA2 -0.257 3.705 3.960 0.005 0.000 0.299 195 G HA3 -0.257 3.705 3.960 0.005 0.000 0.299 195 G C -0.053 174.923 174.900 0.126 0.000 1.020 195 G CA 0.502 45.721 45.100 0.198 0.000 1.026 195 G HN 0.811 nan 8.290 nan 0.000 0.512 196 D N -1.221 119.260 120.400 0.136 0.000 2.335 196 D HA 0.092 4.734 4.640 0.005 0.000 0.284 196 D C 1.526 177.933 176.300 0.178 0.000 1.096 196 D CA 0.748 54.837 54.000 0.148 0.000 0.844 196 D CB 0.099 40.926 40.800 0.044 0.000 1.454 196 D HN 0.563 nan 8.370 nan 0.000 0.526 197 S N -0.752 115.031 115.700 0.140 0.000 2.579 197 S HA 0.459 4.931 4.470 0.005 0.000 0.275 197 S C 1.442 176.068 174.600 0.043 0.000 1.345 197 S CA 0.384 58.647 58.200 0.104 0.000 1.031 197 S CB 1.603 64.932 63.200 0.216 0.000 0.892 197 S HN 0.362 nan 8.310 nan 0.000 0.529 198 G N 1.005 109.818 108.800 0.022 0.000 2.241 198 G HA2 -0.134 3.829 3.960 0.005 0.000 0.244 198 G HA3 -0.134 3.829 3.960 0.005 0.000 0.244 198 G C 0.532 175.534 174.900 0.169 0.000 0.998 198 G CA -0.024 45.091 45.100 0.025 0.000 0.621 198 G HN 1.336 nan 8.290 nan 0.000 0.519 199 G N 0.922 109.871 108.800 0.248 0.000 2.716 199 G HA2 0.523 4.486 3.960 0.005 0.000 0.251 199 G HA3 0.523 4.486 3.960 0.005 0.000 0.251 199 G C -2.062 172.997 174.900 0.265 0.000 1.224 199 G CA 0.078 45.380 45.100 0.337 0.000 0.891 199 G HN 0.442 nan 8.290 nan 0.000 0.561 200 P HA 0.393 nan 4.420 nan 0.000 0.296 200 P C -1.191 176.198 177.300 0.148 0.000 1.301 200 P CA -0.812 62.419 63.100 0.218 0.000 0.862 200 P CB 2.049 33.947 31.700 0.331 0.000 1.046 201 L N 4.533 125.800 121.223 0.073 0.000 2.316 201 L HA 0.418 4.761 4.340 0.005 0.000 0.280 201 L C -1.105 175.737 176.870 -0.047 0.000 1.006 201 L CA -0.598 54.209 54.840 -0.054 0.000 0.836 201 L CB 1.290 43.211 42.059 -0.230 0.000 1.221 201 L HN 0.075 nan 8.230 nan 0.000 0.418 202 V N 4.163 124.062 119.914 -0.026 0.000 2.305 202 V HA 0.409 4.531 4.120 0.005 0.000 0.275 202 V C 0.062 176.138 176.094 -0.029 0.000 1.020 202 V CA -0.610 61.672 62.300 -0.031 0.000 0.811 202 V CB 0.455 32.319 31.823 0.067 0.000 1.031 202 V HN 0.804 nan 8.190 nan 0.000 0.439 203 c N 2.024 120.591 118.600 -0.054 0.000 2.351 203 c HA 0.572 5.145 4.570 0.005 0.000 0.359 203 c C 1.184 175.254 174.090 -0.034 0.000 1.193 203 c CA -0.309 55.994 56.329 -0.043 0.000 2.270 203 c CB 1.516 43.996 42.510 -0.051 0.000 2.369 203 c HN 0.778 nan 8.230 nan 0.000 0.553 204 S N 1.445 117.132 115.700 -0.021 0.000 2.422 204 S HA 0.383 4.856 4.470 0.005 0.000 0.283 204 S C -0.541 174.045 174.600 -0.023 0.000 1.163 204 S CA -0.138 58.053 58.200 -0.015 0.000 1.054 204 S CB -0.203 62.995 63.200 -0.004 0.000 0.967 204 S HN 0.541 nan 8.310 nan 0.000 0.499 205 L N 4.771 125.979 121.223 -0.025 0.000 2.324 205 L HA 0.316 4.658 4.340 0.005 0.000 0.274 205 L C 0.651 177.510 176.870 -0.018 0.000 1.012 205 L CA -0.034 54.792 54.840 -0.024 0.000 0.859 205 L CB 0.752 42.794 42.059 -0.028 0.000 1.224 205 L HN 0.963 nan 8.230 nan 0.000 0.429 206 Q N 2.859 122.650 119.800 -0.014 0.000 2.306 206 Q HA -0.256 4.086 4.340 0.005 0.000 0.149 206 Q C 0.644 176.641 176.000 -0.005 0.000 0.719 206 Q CA 1.798 57.596 55.803 -0.009 0.000 1.328 206 Q CB -1.130 27.604 28.738 -0.007 0.000 1.281 206 Q HN 0.996 nan 8.270 nan 0.000 0.978 207 G N -0.972 107.826 108.800 -0.004 0.000 4.203 207 G HA2 -0.044 3.919 3.960 0.005 0.000 0.197 207 G HA3 -0.044 3.919 3.960 0.005 0.000 0.197 207 G C -0.654 174.248 174.900 0.005 0.000 1.112 207 G CA -0.187 44.914 45.100 0.003 0.000 0.856 207 G HN 0.216 nan 8.290 nan 0.000 0.317 208 R N 2.477 122.974 120.500 -0.004 0.000 2.401 208 R HA 0.532 4.875 4.340 0.005 0.000 0.299 208 R C 0.838 177.122 176.300 -0.027 0.000 1.064 208 R CA -0.487 55.606 56.100 -0.011 0.000 1.000 208 R CB -0.095 30.192 30.300 -0.021 0.000 0.973 208 R HN 0.182 nan 8.270 nan 0.000 0.438 209 M N 2.801 122.387 119.600 -0.023 0.000 2.251 209 M HA 0.100 4.583 4.480 0.005 0.000 0.343 209 M C -0.073 176.138 176.300 -0.148 0.000 1.245 209 M CA 1.021 56.282 55.300 -0.065 0.000 1.061 209 M CB 0.206 32.775 32.600 -0.051 0.000 1.723 209 M HN 0.564 nan 8.290 nan 0.000 0.449 210 T N 3.132 117.585 114.554 -0.168 0.000 3.105 210 T HA 0.326 4.679 4.350 0.005 0.000 0.321 210 T C -0.639 173.952 174.700 -0.181 0.000 1.135 210 T CA -0.702 61.301 62.100 -0.163 0.000 1.053 210 T CB 1.489 70.301 68.868 -0.094 0.000 1.133 210 T HN 0.583 nan 8.240 nan 0.000 0.463 211 L N 4.662 125.764 121.223 -0.202 0.000 2.597 211 L HA 0.206 4.548 4.340 0.005 0.000 0.261 211 L C 1.625 178.447 176.870 -0.080 0.000 1.389 211 L CA 1.026 55.766 54.840 -0.166 0.000 1.203 211 L CB -0.749 41.217 42.059 -0.156 0.000 1.401 211 L HN 0.775 nan 8.230 nan 0.000 0.443 212 T N 1.324 115.836 114.554 -0.069 0.000 2.833 212 T HA 0.144 4.496 4.350 0.005 0.000 0.269 212 T C 0.759 175.459 174.700 -0.000 0.000 1.054 212 T CA 1.072 63.150 62.100 -0.036 0.000 1.135 212 T CB -0.121 68.717 68.868 -0.050 0.000 0.869 212 T HN 0.725 nan 8.240 nan 0.000 0.466 213 G N -0.485 108.321 108.800 0.009 0.000 2.601 213 G HA2 0.585 4.548 3.960 0.005 0.000 0.291 213 G HA3 0.585 4.548 3.960 0.005 0.000 0.291 213 G C -1.939 173.031 174.900 0.116 0.000 1.456 213 G CA -0.875 44.268 45.100 0.072 0.000 0.804 213 G HN 0.211 nan 8.290 nan 0.000 0.499 214 I N 0.922 121.580 120.570 0.147 0.000 2.465 214 I HA 0.332 4.505 4.170 0.005 0.000 0.291 214 I C 0.138 176.351 176.117 0.160 0.000 1.014 214 I CA -1.087 60.289 61.300 0.125 0.000 1.093 214 I CB 2.080 40.094 38.000 0.023 0.000 1.267 214 I HN 0.178 nan 8.210 nan 0.000 0.431 215 V N 4.805 124.822 119.914 0.173 0.000 2.637 215 V HA 0.085 4.208 4.120 0.005 0.000 0.296 215 V C 0.764 176.821 176.094 -0.061 0.000 1.046 215 V CA 0.475 62.759 62.300 -0.026 0.000 1.066 215 V CB 1.217 33.052 31.823 0.021 0.000 0.968 215 V HN 0.972 nan 8.190 nan 0.000 0.483 216 S N 3.200 118.794 115.700 -0.176 0.000 3.313 216 S HA 0.312 4.785 4.470 0.005 0.000 0.247 216 S C -0.127 174.530 174.600 0.095 0.000 1.058 216 S CA -0.025 58.197 58.200 0.038 0.000 0.794 216 S CB 0.498 63.794 63.200 0.159 0.000 0.842 216 S HN 0.884 nan 8.310 nan 0.000 0.526 217 W N 0.074 121.233 121.300 -0.235 0.000 2.871 217 W HA 0.659 5.321 4.660 0.004 0.000 0.416 217 W C -0.465 175.940 176.519 -0.190 0.000 1.108 217 W CA -0.497 56.740 57.345 -0.179 0.000 1.179 217 W CB 0.270 29.696 29.460 -0.057 0.000 1.479 217 W HN 0.692 nan 8.180 nan 0.000 0.598 218 G N 1.127 110.016 108.800 0.148 0.000 2.368 218 G HA2 0.374 4.337 3.960 0.005 0.000 0.301 218 G HA3 0.374 4.337 3.960 0.005 0.000 0.301 218 G C -2.363 172.664 174.900 0.211 0.000 1.640 218 G CA -1.180 43.942 45.100 0.037 0.000 0.941 218 G HN 0.725 nan 8.290 nan 0.000 0.695 219 R N 1.084 121.764 120.500 0.300 0.000 2.215 219 R HA 0.693 5.036 4.340 0.005 0.000 0.337 219 R C 0.849 177.241 176.300 0.153 0.000 1.010 219 R CA 1.062 57.309 56.100 0.246 0.000 0.871 219 R CB 0.537 31.031 30.300 0.324 0.000 1.134 219 R HN 2.553 nan 8.270 nan 0.000 0.477 220 G N 2.213 111.086 108.800 0.121 0.000 2.888 220 G HA2 -0.238 3.724 3.960 0.005 0.000 0.441 220 G HA3 -0.238 3.724 3.960 0.005 0.000 0.441 220 G C -0.858 174.090 174.900 0.081 0.000 1.461 220 G CA -0.269 44.888 45.100 0.096 0.000 0.897 220 G HN 0.811 nan 8.290 nan 0.000 0.547 221 c N 0.744 119.388 118.600 0.073 0.000 2.340 221 c HA 0.863 5.436 4.570 0.005 0.000 0.323 221 c C 1.022 175.159 174.090 0.078 0.000 1.260 221 c CA 0.818 57.182 56.329 0.058 0.000 1.464 221 c CB 0.130 42.666 42.510 0.043 0.000 2.156 221 c HN 2.646 nan 8.230 nan 0.000 0.476 222 A N 3.901 126.769 122.820 0.079 0.000 3.091 222 A HA -0.123 4.199 4.320 0.005 0.000 0.271 222 A C -0.454 177.292 177.584 0.269 0.000 1.400 222 A CA 0.293 52.411 52.037 0.136 0.000 0.757 222 A CB -1.844 17.237 19.000 0.135 0.000 1.032 222 A HN 0.809 nan 8.150 nan 0.000 0.519 223 L N 0.169 121.442 121.223 0.084 0.000 2.313 223 L HA 0.361 4.704 4.340 0.005 0.000 0.283 223 L C 0.844 177.466 176.870 -0.413 0.000 1.013 223 L CA -0.673 54.129 54.840 -0.063 0.000 0.816 223 L CB 1.710 43.746 42.059 -0.038 0.000 1.236 223 L HN 0.497 nan 8.230 nan 0.000 0.419 224 K N 4.055 123.899 120.400 -0.926 0.000 2.366 224 K HA -0.052 4.270 4.320 0.005 0.000 0.279 224 K C -0.589 175.663 176.600 -0.580 0.000 1.098 224 K CA 0.635 56.314 56.287 -1.013 0.000 1.087 224 K CB 0.144 31.698 32.500 -1.577 0.000 0.901 224 K HN 0.645 nan 8.250 nan 0.000 0.463 225 D N 2.212 122.273 120.400 -0.565 0.000 2.765 225 D HA -0.102 4.541 4.640 0.005 0.000 0.189 225 D C -0.967 174.828 176.300 -0.841 0.000 0.939 225 D CA 0.843 54.417 54.000 -0.709 0.000 0.998 225 D CB -0.437 40.222 40.800 -0.236 0.000 1.044 225 D HN 0.473 nan 8.370 nan 0.000 0.457 226 K N 0.803 120.838 120.400 -0.608 0.000 2.432 226 K HA 0.420 4.743 4.320 0.005 0.000 0.226 226 K C -2.601 173.807 176.600 -0.321 0.000 1.057 226 K CA -1.677 54.306 56.287 -0.507 0.000 1.034 226 K CB 0.984 33.359 32.500 -0.208 0.000 1.561 226 K HN 0.119 nan 8.250 nan 0.000 0.492 227 P HA -0.013 nan 4.420 nan 0.000 0.268 227 P C 0.383 177.716 177.300 0.054 0.000 1.208 227 P CA -0.033 63.017 63.100 -0.082 0.000 0.777 227 P CB 0.699 32.375 31.700 -0.041 0.000 0.875 228 G N 0.880 109.693 108.800 0.022 0.000 2.395 228 G HA2 0.486 4.449 3.960 0.005 0.000 0.283 228 G HA3 0.486 4.449 3.960 0.005 0.000 0.283 228 G C -0.840 173.914 174.900 -0.244 0.000 1.178 228 G CA -0.286 44.729 45.100 -0.142 0.000 0.837 228 G HN 0.339 nan 8.290 nan 0.000 0.518 229 V N 1.477 120.945 119.914 -0.744 0.000 2.715 229 V HA 0.583 4.706 4.120 0.005 0.000 0.310 229 V C -1.085 174.556 176.094 -0.755 0.000 1.054 229 V CA -0.795 61.129 62.300 -0.627 0.000 0.928 229 V CB 1.555 32.707 31.823 -1.118 0.000 1.007 229 V HN 0.695 nan 8.190 nan 0.000 0.437 230 Y N -0.028 120.158 120.300 -0.190 0.000 2.421 230 Y HA 0.458 5.011 4.550 0.004 0.000 0.339 230 Y C 0.705 176.581 175.900 -0.041 0.000 0.996 230 Y CA -0.862 57.187 58.100 -0.085 0.000 1.046 230 Y CB 2.036 40.464 38.460 -0.053 0.000 1.226 230 Y HN 0.616 nan 8.280 nan 0.000 0.445 231 T N 2.566 117.180 114.554 0.101 0.000 2.937 231 T HA 0.016 4.369 4.350 0.005 0.000 0.316 231 T C 0.165 174.944 174.700 0.132 0.000 1.079 231 T CA -0.164 61.996 62.100 0.100 0.000 1.131 231 T CB 0.264 69.142 68.868 0.017 0.000 1.000 231 T HN 0.522 nan 8.240 nan 0.000 0.549 232 R N 2.625 123.223 120.500 0.163 0.000 2.346 232 R HA 0.347 4.690 4.340 0.005 0.000 0.309 232 R C 0.857 177.300 176.300 0.239 0.000 1.119 232 R CA -0.354 55.834 56.100 0.147 0.000 1.112 232 R CB -0.074 30.268 30.300 0.069 0.000 1.132 232 R HN 0.519 nan 8.270 nan 0.000 0.538 233 V N 2.198 122.219 119.914 0.178 0.000 2.380 233 V HA -0.308 3.815 4.120 0.005 0.000 0.251 233 V C 2.070 178.268 176.094 0.173 0.000 1.063 233 V CA 2.351 64.757 62.300 0.176 0.000 1.055 233 V CB -0.545 31.319 31.823 0.069 0.000 0.657 233 V HN 0.854 nan 8.190 nan 0.000 0.455 234 S N -1.258 114.505 115.700 0.104 0.000 2.474 234 S HA -0.174 4.299 4.470 0.005 0.000 0.235 234 S C 1.645 176.215 174.600 -0.050 0.000 0.997 234 S CA 0.966 59.169 58.200 0.004 0.000 0.949 234 S CB -0.681 62.480 63.200 -0.065 0.000 0.766 234 S HN 0.742 nan 8.310 nan 0.000 0.517 235 H N -0.762 118.263 119.070 -0.075 0.000 2.547 235 H HA 0.241 4.801 4.556 0.006 0.000 0.266 235 H C 0.088 175.170 175.328 -0.410 0.000 0.988 235 H CA 0.496 56.386 56.048 -0.262 0.000 1.147 235 H CB 0.033 29.563 29.762 -0.387 0.000 1.365 235 H HN 0.527 nan 8.280 nan 0.000 0.589 236 F N -0.757 119.214 119.950 0.034 0.000 2.746 236 F HA 0.103 4.631 4.527 0.003 0.000 0.320 236 F C 1.801 177.636 175.800 0.058 0.000 1.097 236 F CA -0.101 57.910 58.000 0.017 0.000 1.195 236 F CB 0.384 39.348 39.000 -0.060 0.000 1.056 236 F HN -0.034 nan 8.300 nan 0.000 0.562 237 L N 0.632 121.952 121.223 0.162 0.000 2.137 237 L HA -0.193 4.150 4.340 0.005 0.000 0.213 237 L C -0.646 176.283 176.870 0.098 0.000 1.085 237 L CA 1.271 56.169 54.840 0.097 0.000 0.760 237 L CB -2.017 40.042 42.059 0.000 0.000 0.893 237 L HN 0.099 nan 8.230 nan 0.000 0.434 238 P HA -0.256 nan 4.420 nan 0.000 0.211 238 P C 1.316 178.728 177.300 0.187 0.000 1.181 238 P CA 1.506 64.677 63.100 0.117 0.000 0.929 238 P CB -0.205 31.564 31.700 0.115 0.000 0.789 239 W N 0.231 121.565 121.300 0.056 0.000 2.305 239 W HA -0.197 4.466 4.660 0.006 0.000 0.308 239 W C 2.057 178.535 176.519 -0.069 0.000 1.226 239 W CA 1.488 58.816 57.345 -0.028 0.000 1.253 239 W CB -0.764 28.729 29.460 0.054 0.000 1.146 239 W HN -0.175 nan 8.180 nan 0.000 0.507 240 I N 0.533 121.305 120.570 0.336 0.000 2.614 240 I HA -0.247 3.926 4.170 0.005 0.000 0.258 240 I C 2.060 178.121 176.117 -0.093 0.000 1.189 240 I CA 0.905 62.272 61.300 0.112 0.000 1.462 240 I CB -0.396 37.689 38.000 0.141 0.000 1.092 240 I HN -0.033 nan 8.210 nan 0.000 0.442 241 R N -0.113 120.364 120.500 -0.039 0.000 2.237 241 R HA 0.097 4.440 4.340 0.005 0.000 0.195 241 R C 2.049 178.311 176.300 -0.065 0.000 0.956 241 R CA 0.911 56.971 56.100 -0.068 0.000 1.029 241 R CB -0.366 29.918 30.300 -0.026 0.000 0.972 241 R HN 0.319 nan 8.270 nan 0.000 0.493 242 S N -0.539 115.148 115.700 -0.023 0.000 2.577 242 S HA 0.102 4.574 4.470 0.005 0.000 0.219 242 S C 0.740 175.315 174.600 -0.041 0.000 0.962 242 S CA -0.118 58.085 58.200 0.004 0.000 0.921 242 S CB -0.189 63.058 63.200 0.078 0.000 0.789 242 S HN 0.372 nan 8.310 nan 0.000 0.497 243 H N -0.376 118.446 119.070 -0.415 0.000 2.885 243 H HA 0.333 4.891 4.556 0.003 0.000 0.254 243 H C -0.348 174.726 175.328 -0.423 0.000 1.185 243 H CA -0.294 55.448 56.048 -0.509 0.000 1.029 243 H CB 1.024 30.182 29.762 -1.006 0.000 1.743 243 H HN 0.295 nan 8.280 nan 0.000 0.632 244 T N 0.000 114.416 114.554 -0.231 0.000 3.816 244 T HA 0.000 4.353 4.350 0.005 0.000 0.228 244 T CA 0.000 61.933 62.100 -0.279 0.000 1.349 244 T CB 0.000 68.577 68.868 -0.484 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658