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 1owk_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHGGSVTYVc GGSLMSPcWV ISATHcFIDY DATA SEQUENCE PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT LAHHNDIALL DATA SEQUENCE KIRSKEGRcA QPSRTIQTIC 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 0.000 176.032 176.117 -0.141 0.000 1.063 1 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 1 I CB 0.000 37.878 38.000 -0.203 0.000 1.214 2 I N 4.474 124.990 120.570 -0.091 0.000 2.304 2 I HA 0.557 4.723 4.170 -0.006 0.000 0.291 2 I C 1.173 177.248 176.117 -0.071 0.000 1.018 2 I CA 0.771 62.032 61.300 -0.065 0.000 1.260 2 I CB 0.366 38.353 38.000 -0.022 0.000 1.390 2 I HN 0.942 nan 8.210 nan 0.000 0.475 3 G N 5.356 114.107 108.800 -0.081 0.000 2.523 3 G HA2 -0.010 3.947 3.960 -0.006 0.000 0.271 3 G HA3 -0.010 3.947 3.960 -0.006 0.000 0.271 3 G C 0.482 175.307 174.900 -0.125 0.000 1.146 3 G CA 0.265 45.320 45.100 -0.075 0.000 0.961 3 G HN 1.532 nan 8.290 nan 0.000 0.549 4 G N -0.558 108.181 108.800 -0.101 0.000 2.633 4 G HA2 0.119 4.075 3.960 -0.006 0.000 0.263 4 G HA3 0.119 4.075 3.960 -0.006 0.000 0.263 4 G C -0.142 174.676 174.900 -0.136 0.000 1.310 4 G CA 1.209 46.236 45.100 -0.122 0.000 0.914 4 G HN 1.568 nan 8.290 nan 0.000 0.569 5 E N -1.268 118.842 120.200 -0.150 0.000 2.277 5 E HA 0.568 4.914 4.350 -0.006 0.000 0.266 5 E C -0.895 175.603 176.600 -0.169 0.000 0.901 5 E CA -0.757 55.584 56.400 -0.099 0.000 0.782 5 E CB 1.525 31.208 29.700 -0.027 0.000 1.228 5 E HN 0.293 nan 8.360 nan 0.000 0.424 6 F N 1.117 121.036 119.950 -0.051 0.000 2.427 6 F HA 0.250 4.774 4.527 -0.006 0.000 0.352 6 F C 0.957 176.718 175.800 -0.064 0.000 1.100 6 F CA 0.421 58.387 58.000 -0.056 0.000 1.191 6 F CB 1.436 40.416 39.000 -0.034 0.000 1.128 6 F HN 0.228 nan 8.300 nan 0.000 0.533 7 T N 1.207 115.800 114.554 0.064 0.000 2.864 7 T HA 0.677 5.023 4.350 -0.006 0.000 0.289 7 T C -0.651 174.045 174.700 -0.005 0.000 1.082 7 T CA -0.572 61.526 62.100 -0.004 0.000 1.009 7 T CB 1.427 70.240 68.868 -0.091 0.000 1.234 7 T HN 0.669 nan 8.240 nan 0.000 0.526 8 T N 0.742 115.280 114.554 -0.026 0.000 2.885 8 T HA 0.462 4.808 4.350 -0.006 0.000 0.285 8 T C 1.278 175.945 174.700 -0.054 0.000 1.019 8 T CA -0.723 61.370 62.100 -0.011 0.000 1.010 8 T CB 1.245 70.120 68.868 0.010 0.000 1.022 8 T HN 0.465 nan 8.240 nan 0.000 0.466 9 I N 1.711 122.266 120.570 -0.024 0.000 2.381 9 I HA -0.222 3.944 4.170 -0.006 0.000 0.255 9 I C 2.451 178.526 176.117 -0.069 0.000 1.140 9 I CA 2.032 63.309 61.300 -0.038 0.000 1.404 9 I CB -0.570 37.470 38.000 0.067 0.000 1.075 9 I HN 0.961 nan 8.210 nan 0.000 0.433 10 E N -0.242 119.935 120.200 -0.039 0.000 2.130 10 E HA -0.298 4.049 4.350 -0.006 0.000 0.196 10 E C 1.733 178.281 176.600 -0.088 0.000 0.998 10 E CA 2.080 58.456 56.400 -0.039 0.000 0.806 10 E CB -0.951 28.741 29.700 -0.013 0.000 0.738 10 E HN 0.713 nan 8.360 nan 0.000 0.459 11 N N 0.105 118.735 118.700 -0.117 0.000 2.354 11 N HA -0.056 4.681 4.740 -0.006 0.000 0.179 11 N C 0.276 175.591 175.510 -0.326 0.000 1.021 11 N CA 0.445 53.403 53.050 -0.152 0.000 0.887 11 N CB 0.225 38.641 38.487 -0.117 0.000 0.974 11 N HN 0.138 nan 8.380 nan 0.000 0.437 12 Q N 0.391 119.944 119.800 -0.412 0.000 2.773 12 Q HA 0.182 4.518 4.340 -0.006 0.000 0.373 12 Q C -1.936 173.661 176.000 -0.670 0.000 0.940 12 Q CA -1.520 53.822 55.803 -0.769 0.000 1.015 12 Q CB 0.985 29.390 28.738 -0.556 0.000 1.349 12 Q HN 0.318 nan 8.270 nan 0.000 0.413 13 P HA -0.164 nan 4.420 nan 0.000 0.217 13 P C 0.708 177.976 177.300 -0.054 0.000 1.148 13 P CA 1.416 64.409 63.100 -0.178 0.000 0.828 13 P CB -0.114 31.573 31.700 -0.022 0.000 0.783 14 W N -1.453 119.917 121.300 0.118 0.000 3.290 14 W HA 0.366 5.023 4.660 -0.005 0.000 0.287 14 W C 0.205 176.802 176.519 0.131 0.000 1.288 14 W CA -1.253 56.152 57.345 0.101 0.000 1.725 14 W CB -1.474 28.032 29.460 0.076 0.000 1.103 14 W HN -0.263 nan 8.180 nan 0.000 0.670 15 F N 3.120 122.960 119.950 -0.182 0.000 2.438 15 F HA 0.600 5.123 4.527 -0.006 0.000 0.356 15 F C 0.116 175.971 175.800 0.091 0.000 1.099 15 F CA -1.433 56.555 58.000 -0.020 0.000 1.185 15 F CB 0.647 39.548 39.000 -0.165 0.000 1.115 15 F HN -0.002 nan 8.300 nan 0.000 0.526 16 A N 5.294 127.689 122.820 -0.709 0.000 2.304 16 A HA 0.784 5.100 4.320 -0.006 0.000 0.323 16 A C -0.833 176.383 177.584 -0.613 0.000 1.195 16 A CA -0.413 51.367 52.037 -0.428 0.000 0.826 16 A CB 0.557 19.449 19.000 -0.181 0.000 1.184 16 A HN 1.148 nan 8.150 nan 0.000 0.496 17 A N 3.358 126.167 122.820 -0.018 0.000 2.260 17 A HA 0.613 4.929 4.320 -0.006 0.000 0.312 17 A C -0.264 177.490 177.584 0.283 0.000 1.321 17 A CA -0.267 51.976 52.037 0.343 0.000 0.928 17 A CB -0.310 19.191 19.000 0.836 0.000 1.158 17 A HN 0.723 nan 8.150 nan 0.000 0.542 18 I N 3.268 123.789 120.570 -0.080 0.000 2.315 18 I HA 0.351 4.517 4.170 -0.006 0.000 0.291 18 I C -0.730 175.256 176.117 -0.219 0.000 1.006 18 I CA -0.241 61.048 61.300 -0.019 0.000 1.265 18 I CB 0.630 38.626 38.000 -0.007 0.000 1.387 18 I HN 0.617 nan 8.210 nan 0.000 0.475 19 Y N 4.978 125.332 120.300 0.090 0.000 2.650 19 Y HA 0.698 5.244 4.550 -0.007 0.000 0.331 19 Y C 0.057 176.062 175.900 0.175 0.000 1.082 19 Y CA -1.108 57.052 58.100 0.100 0.000 1.171 19 Y CB 1.447 40.001 38.460 0.157 0.000 1.326 19 Y HN 0.435 nan 8.280 nan 0.000 0.513 20 R N 0.952 121.604 120.500 0.253 0.000 2.548 20 R HA 0.487 4.824 4.340 -0.006 0.000 0.280 20 R C -1.519 174.753 176.300 -0.046 0.000 1.061 20 R CA -0.764 55.322 56.100 -0.024 0.000 0.915 20 R CB 1.287 31.451 30.300 -0.225 0.000 1.210 20 R HN 0.783 nan 8.270 nan 0.000 0.442 21 R N 2.551 122.986 120.500 -0.109 0.000 2.490 21 R HA 0.225 4.561 4.340 -0.006 0.000 0.280 21 R C -0.156 176.056 176.300 -0.148 0.000 1.077 21 R CA -0.263 55.819 56.100 -0.030 0.000 1.065 21 R CB 0.819 31.097 30.300 -0.035 0.000 1.003 21 R HN 0.665 nan 8.270 nan 0.000 0.470 22 H N 0.284 119.308 119.070 -0.076 0.000 4.983 22 H HA 0.264 4.817 4.556 -0.006 0.000 0.113 22 H C 1.653 176.951 175.328 -0.049 0.000 1.343 22 H CA 0.794 56.795 56.048 -0.079 0.000 0.892 22 H CB -0.423 29.300 29.762 -0.063 0.000 1.645 22 H HN 0.760 nan 8.280 nan 0.000 0.259 23 G N -0.646 108.172 108.800 0.031 0.000 3.111 23 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.230 23 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.230 23 G C 1.346 176.257 174.900 0.018 0.000 1.225 23 G CA 1.977 47.090 45.100 0.021 0.000 0.907 23 G HN 1.496 nan 8.290 nan 0.000 0.542 24 G N -1.854 106.965 108.800 0.031 0.000 2.672 24 G HA2 0.288 4.245 3.960 -0.006 0.000 0.197 24 G HA3 0.288 4.245 3.960 -0.006 0.000 0.197 24 G C 0.565 175.482 174.900 0.029 0.000 0.995 24 G CA 1.150 46.265 45.100 0.025 0.000 0.754 24 G HN 2.294 nan 8.290 nan 0.000 0.505 25 S N -0.151 115.558 115.700 0.015 0.000 2.579 25 S HA 0.632 5.098 4.470 -0.006 0.000 0.275 25 S C -0.066 174.576 174.600 0.071 0.000 1.345 25 S CA 0.014 58.200 58.200 -0.023 0.000 1.031 25 S CB 2.120 65.228 63.200 -0.154 0.000 0.892 25 S HN 1.021 nan 8.310 nan 0.000 0.529 26 V N 2.967 122.924 119.914 0.071 0.000 2.482 26 V HA 0.527 4.644 4.120 -0.006 0.000 0.295 26 V C 0.370 176.591 176.094 0.211 0.000 1.026 26 V CA -0.437 61.975 62.300 0.185 0.000 0.856 26 V CB 1.402 33.304 31.823 0.131 0.000 1.001 26 V HN 1.202 nan 8.190 nan 0.000 0.424 27 T N 1.666 116.394 114.554 0.290 0.000 2.952 27 T HA 0.654 5.000 4.350 -0.006 0.000 0.286 27 T C -0.588 174.263 174.700 0.253 0.000 1.024 27 T CA -0.587 61.650 62.100 0.227 0.000 1.029 27 T CB 1.690 70.650 68.868 0.153 0.000 1.094 27 T HN 0.419 nan 8.240 nan 0.000 0.515 28 Y N 1.038 121.316 120.300 -0.038 0.000 2.304 28 Y HA 0.480 5.026 4.550 -0.006 0.000 0.327 28 Y C 0.409 176.271 175.900 -0.063 0.000 1.209 28 Y CA -0.034 57.891 58.100 -0.291 0.000 1.299 28 Y CB 0.748 39.015 38.460 -0.322 0.000 1.249 28 Y HN 0.489 nan 8.280 nan 0.000 0.519 29 V N 1.953 121.517 119.914 -0.583 0.000 3.444 29 V HA 0.172 4.289 4.120 -0.006 0.000 0.210 29 V C -0.171 175.773 176.094 -0.251 0.000 1.217 29 V CA 0.199 62.354 62.300 -0.241 0.000 1.302 29 V CB 0.579 32.318 31.823 -0.139 0.000 1.341 29 V HN 0.825 nan 8.190 nan 0.000 0.522 30 c N -0.900 117.413 118.600 -0.479 0.000 3.323 30 c HA 0.787 5.354 4.570 -0.006 0.000 0.324 30 c C 0.545 174.569 174.090 -0.111 0.000 1.428 30 c CA -0.554 55.672 56.329 -0.171 0.000 1.368 30 c CB 1.020 43.392 42.510 -0.230 0.000 1.731 30 c HN 0.638 nan 8.230 nan 0.000 0.455 31 G N -0.486 108.378 108.800 0.107 0.000 2.522 31 G HA2 0.731 4.687 3.960 -0.006 0.000 0.304 31 G HA3 0.731 4.687 3.960 -0.006 0.000 0.304 31 G C -0.321 174.550 174.900 -0.048 0.000 1.210 31 G CA 0.239 45.372 45.100 0.055 0.000 0.960 31 G HN 1.360 nan 8.290 nan 0.000 0.497 32 G N -1.725 106.973 108.800 -0.169 0.000 2.608 32 G HA2 0.543 4.499 3.960 -0.006 0.000 0.291 32 G HA3 0.543 4.499 3.960 -0.006 0.000 0.291 32 G C -1.335 173.564 174.900 -0.001 0.000 1.425 32 G CA -0.327 44.743 45.100 -0.050 0.000 0.787 32 G HN 0.823 nan 8.290 nan 0.000 0.484 33 S N -0.693 115.054 115.700 0.079 0.000 2.521 33 S HA 0.484 4.950 4.470 -0.006 0.000 0.295 33 S C -0.859 173.813 174.600 0.120 0.000 1.098 33 S CA -0.502 57.800 58.200 0.170 0.000 0.999 33 S CB 1.758 65.048 63.200 0.151 0.000 1.034 33 S HN 0.698 nan 8.310 nan 0.000 0.483 34 L N 3.912 125.235 121.223 0.167 0.000 2.407 34 L HA 0.334 4.670 4.340 -0.006 0.000 0.282 34 L C 0.841 177.766 176.870 0.092 0.000 1.110 34 L CA 0.188 55.092 54.840 0.108 0.000 0.863 34 L CB 0.291 42.424 42.059 0.124 0.000 1.207 34 L HN 0.779 nan 8.230 nan 0.000 0.454 35 M N 2.489 122.138 119.600 0.081 0.000 2.102 35 M HA 0.084 4.560 4.480 -0.006 0.000 0.259 35 M C 0.713 177.051 176.300 0.063 0.000 1.083 35 M CA 1.359 56.696 55.300 0.062 0.000 1.141 35 M CB -0.033 32.615 32.600 0.079 0.000 1.318 35 M HN 0.766 nan 8.290 nan 0.000 0.421 36 S N -2.636 113.128 115.700 0.106 0.000 2.685 36 S HA 0.536 5.002 4.470 -0.006 0.000 0.282 36 S C -2.377 172.278 174.600 0.093 0.000 1.159 36 S CA -1.274 56.987 58.200 0.102 0.000 0.833 36 S CB 0.737 64.015 63.200 0.130 0.000 1.151 36 S HN -0.054 nan 8.310 nan 0.000 0.485 37 P HA -0.015 nan 4.420 nan 0.000 0.217 37 P C 0.580 177.860 177.300 -0.035 0.000 1.148 37 P CA 1.187 64.300 63.100 0.023 0.000 0.834 37 P CB -0.098 31.628 31.700 0.043 0.000 0.783 38 c N -4.887 113.718 118.600 0.009 0.000 3.038 38 c HA 0.237 4.803 4.570 -0.006 0.000 0.279 38 c C 0.285 174.154 174.090 -0.369 0.000 1.276 38 c CA -0.496 55.735 56.329 -0.164 0.000 1.697 38 c CB -1.304 41.116 42.510 -0.151 0.000 2.032 38 c HN 0.202 nan 8.230 nan 0.000 0.636 39 W N -0.318 120.922 121.300 -0.099 0.000 2.819 39 W HA 0.644 5.303 4.660 -0.002 0.000 0.337 39 W C -0.820 175.640 176.519 -0.098 0.000 1.077 39 W CA -0.536 56.751 57.345 -0.097 0.000 1.226 39 W CB 0.910 30.325 29.460 -0.075 0.000 1.419 39 W HN -0.377 nan 8.180 nan 0.000 0.502 40 V N 4.657 124.647 119.914 0.127 0.000 2.604 40 V HA 0.507 4.623 4.120 -0.006 0.000 0.305 40 V C -0.684 175.472 176.094 0.102 0.000 1.043 40 V CA -1.214 61.119 62.300 0.055 0.000 0.888 40 V CB 1.976 33.769 31.823 -0.049 0.000 0.995 40 V HN 0.525 nan 8.190 nan 0.000 0.429 41 I N 2.986 123.611 120.570 0.091 0.000 2.433 41 I HA 0.707 4.874 4.170 -0.006 0.000 0.292 41 I C 0.030 176.197 176.117 0.084 0.000 1.001 41 I CA 0.476 61.839 61.300 0.105 0.000 1.119 41 I CB 1.931 39.994 38.000 0.105 0.000 1.289 41 I HN 0.778 nan 8.210 nan 0.000 0.438 42 S N 4.741 120.497 115.700 0.094 0.000 3.642 42 S HA 0.859 5.325 4.470 -0.006 0.000 0.312 42 S C -1.133 173.501 174.600 0.057 0.000 1.117 42 S CA -0.109 58.145 58.200 0.089 0.000 1.104 42 S CB 1.311 64.605 63.200 0.156 0.000 1.397 42 S HN 0.759 nan 8.310 nan 0.000 0.756 43 A N 0.565 123.387 122.820 0.003 0.000 2.350 43 A HA 0.624 4.940 4.320 -0.006 0.000 0.324 43 A C 0.624 178.153 177.584 -0.091 0.000 1.118 43 A CA -0.239 51.743 52.037 -0.091 0.000 0.783 43 A CB 0.940 19.793 19.000 -0.244 0.000 1.236 43 A HN 0.665 nan 8.150 nan 0.000 0.457 44 T N 0.873 115.399 114.554 -0.046 0.000 2.915 44 T HA -0.102 4.244 4.350 -0.006 0.000 0.269 44 T C 1.476 175.998 174.700 -0.296 0.000 1.071 44 T CA 1.798 63.849 62.100 -0.081 0.000 1.132 44 T CB -0.441 68.351 68.868 -0.127 0.000 0.878 44 T HN 0.847 nan 8.240 nan 0.000 0.479 45 H N -0.957 117.949 119.070 -0.274 0.000 2.563 45 H HA 0.126 4.678 4.556 -0.006 0.000 0.272 45 H C 1.182 176.326 175.328 -0.307 0.000 1.005 45 H CA 0.274 56.148 56.048 -0.290 0.000 1.171 45 H CB -0.735 28.934 29.762 -0.154 0.000 1.351 45 H HN 0.350 nan 8.280 nan 0.000 0.602 46 c N -0.004 118.129 118.600 -0.778 0.000 2.791 46 c HA 0.206 4.773 4.570 -0.006 0.000 0.270 46 c C 0.777 174.175 174.090 -1.152 0.000 1.257 46 c CA -0.217 55.500 56.329 -1.020 0.000 1.699 46 c CB -1.115 40.516 42.510 -1.464 0.000 1.904 46 c HN 0.543 nan 8.230 nan 0.000 0.603 47 F N -2.214 117.682 119.950 -0.091 0.000 2.964 47 F HA 0.281 4.805 4.527 -0.006 0.000 0.371 47 F C 1.491 177.311 175.800 0.034 0.000 1.026 47 F CA -0.413 57.596 58.000 0.016 0.000 1.106 47 F CB -0.724 38.174 39.000 -0.170 0.000 1.135 47 F HN -0.059 nan 8.300 nan 0.000 0.557 48 I N 1.443 122.031 120.570 0.030 0.000 2.185 48 I HA -0.296 3.870 4.170 -0.006 0.000 0.246 48 I C 1.922 178.033 176.117 -0.011 0.000 1.088 48 I CA 2.002 63.271 61.300 -0.052 0.000 1.347 48 I CB -0.288 37.558 38.000 -0.257 0.000 1.041 48 I HN 0.059 nan 8.210 nan 0.000 0.415 49 D N -0.861 119.522 120.400 -0.028 0.000 2.149 49 D HA -0.119 4.517 4.640 -0.006 0.000 0.201 49 D C 0.180 176.254 176.300 -0.377 0.000 0.972 49 D CA 1.218 55.078 54.000 -0.233 0.000 0.835 49 D CB -0.020 40.561 40.800 -0.366 0.000 0.966 49 D HN 0.408 nan 8.370 nan 0.000 0.476 50 Y N 0.330 120.702 120.300 0.119 0.000 2.747 50 Y HA 0.260 4.806 4.550 -0.007 0.000 0.362 50 Y C -1.850 174.176 175.900 0.209 0.000 1.026 50 Y CA -2.235 55.932 58.100 0.113 0.000 1.135 50 Y CB 1.064 39.553 38.460 0.048 0.000 1.175 50 Y HN -0.107 nan 8.280 nan 0.000 0.643 51 P HA -0.047 nan 4.420 nan 0.000 0.285 51 P C -0.490 176.927 177.300 0.194 0.000 1.521 51 P CA 0.290 63.520 63.100 0.216 0.000 0.792 51 P CB -0.019 31.752 31.700 0.119 0.000 1.613 52 K N 1.495 122.032 120.400 0.230 0.000 2.281 52 K HA 0.124 4.440 4.320 -0.006 0.000 0.272 52 K C 1.584 178.294 176.600 0.182 0.000 1.048 52 K CA -0.494 55.878 56.287 0.142 0.000 0.898 52 K CB 1.168 33.709 32.500 0.069 0.000 1.128 52 K HN 0.055 nan 8.250 nan 0.000 0.460 53 K N 1.323 121.805 120.400 0.137 0.000 2.160 53 K HA -0.249 4.067 4.320 -0.006 0.000 0.206 53 K C 1.018 177.691 176.600 0.122 0.000 1.047 53 K CA 1.561 57.929 56.287 0.134 0.000 0.930 53 K CB 0.103 32.623 32.500 0.033 0.000 0.720 53 K HN 0.316 nan 8.250 nan 0.000 0.450 54 E N 1.394 121.623 120.200 0.049 0.000 2.265 54 E HA -0.122 4.225 4.350 -0.006 0.000 0.196 54 E C 0.765 177.333 176.600 -0.055 0.000 0.996 54 E CA 1.266 57.667 56.400 0.002 0.000 0.832 54 E CB -0.009 29.686 29.700 -0.009 0.000 0.756 54 E HN 0.451 nan 8.360 nan 0.000 0.491 55 D N -0.838 119.463 120.400 -0.165 0.000 2.328 55 D HA -0.050 4.587 4.640 -0.006 0.000 0.226 55 D C -0.305 175.691 176.300 -0.507 0.000 1.066 55 D CA 0.241 54.021 54.000 -0.366 0.000 0.861 55 D CB -0.052 40.433 40.800 -0.525 0.000 0.912 55 D HN 0.199 nan 8.370 nan 0.000 0.521 56 Y N 0.047 120.359 120.300 0.020 0.000 2.528 56 Y HA 0.540 5.087 4.550 -0.006 0.000 0.335 56 Y C 0.432 176.372 175.900 0.066 0.000 1.093 56 Y CA -0.992 57.141 58.100 0.054 0.000 1.134 56 Y CB 1.742 40.224 38.460 0.037 0.000 1.253 56 Y HN -0.310 nan 8.280 nan 0.000 0.478 57 I N 1.896 122.660 120.570 0.323 0.000 2.569 57 I HA 0.474 4.640 4.170 -0.006 0.000 0.290 57 I C -1.430 174.891 176.117 0.341 0.000 1.088 57 I CA -0.982 60.471 61.300 0.256 0.000 1.047 57 I CB 2.093 40.249 38.000 0.260 0.000 1.237 57 I HN 0.168 nan 8.210 nan 0.000 0.421 58 V N 6.139 126.195 119.914 0.238 0.000 2.443 58 V HA 0.402 4.518 4.120 -0.006 0.000 0.293 58 V C -1.070 175.200 176.094 0.293 0.000 1.021 58 V CA -0.633 61.827 62.300 0.267 0.000 0.848 58 V CB 1.441 33.329 31.823 0.109 0.000 0.998 58 V HN 0.414 nan 8.190 nan 0.000 0.424 59 Y N 4.753 125.229 120.300 0.292 0.000 2.361 59 Y HA 0.719 5.265 4.550 -0.006 0.000 0.332 59 Y C 0.086 176.147 175.900 0.269 0.000 1.101 59 Y CA -0.762 57.519 58.100 0.302 0.000 1.137 59 Y CB 1.700 40.334 38.460 0.290 0.000 1.207 59 Y HN 0.406 nan 8.280 nan 0.000 0.463 60 L N 1.233 122.713 121.223 0.428 0.000 2.381 60 L HA 0.573 4.909 4.340 -0.006 0.000 0.268 60 L C 0.600 177.651 176.870 0.300 0.000 0.997 60 L CA -0.897 54.129 54.840 0.310 0.000 0.818 60 L CB 2.139 44.351 42.059 0.254 0.000 1.310 60 L HN 0.884 nan 8.230 nan 0.000 0.416 61 G N 1.665 110.613 108.800 0.247 0.000 2.176 61 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.252 61 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.252 61 G C 0.104 175.142 174.900 0.230 0.000 1.024 61 G CA 0.182 45.403 45.100 0.203 0.000 0.755 61 G HN 0.630 nan 8.290 nan 0.000 0.507 62 R N -0.022 120.664 120.500 0.309 0.000 2.295 62 R HA 0.591 4.927 4.340 -0.006 0.000 0.324 62 R C 1.009 177.524 176.300 0.358 0.000 0.968 62 R CA -0.046 56.241 56.100 0.312 0.000 0.837 62 R CB 0.738 31.252 30.300 0.357 0.000 1.133 62 R HN 0.072 nan 8.270 nan 0.000 0.450 63 S N 3.289 119.147 115.700 0.263 0.000 2.503 63 S HA 0.200 4.666 4.470 -0.006 0.000 0.215 63 S C 0.089 174.891 174.600 0.337 0.000 1.003 63 S CA 0.105 58.468 58.200 0.271 0.000 0.910 63 S CB 0.292 63.581 63.200 0.147 0.000 0.790 63 S HN 0.568 nan 8.310 nan 0.000 0.514 64 R N -0.237 120.385 120.500 0.203 0.000 2.795 64 R HA 0.420 4.756 4.340 -0.006 0.000 0.275 64 R C -0.092 176.087 176.300 -0.200 0.000 0.981 64 R CA -0.806 55.320 56.100 0.044 0.000 0.917 64 R CB 0.815 31.130 30.300 0.025 0.000 1.202 64 R HN -0.058 nan 8.270 nan 0.000 0.469 65 L N 1.252 122.234 121.223 -0.401 0.000 2.017 65 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 65 L C 0.293 177.075 176.870 -0.147 0.000 1.073 65 L CA 2.034 56.632 54.840 -0.402 0.000 0.745 65 L CB -0.257 41.574 42.059 -0.379 0.000 0.894 65 L HN 0.617 nan 8.230 nan 0.000 0.432 66 N N -1.411 117.220 118.700 -0.114 0.000 2.535 66 N HA 0.265 5.001 4.740 -0.006 0.000 0.294 66 N C -1.121 174.346 175.510 -0.073 0.000 1.408 66 N CA -0.067 52.932 53.050 -0.085 0.000 0.927 66 N CB 0.765 39.217 38.487 -0.059 0.000 1.276 66 N HN -0.022 nan 8.380 nan 0.000 0.505 67 S N -0.146 115.508 115.700 -0.076 0.000 2.536 67 S HA 0.364 4.830 4.470 -0.006 0.000 0.271 67 S C -0.879 173.701 174.600 -0.033 0.000 1.134 67 S CA -0.967 57.209 58.200 -0.041 0.000 0.897 67 S CB 1.225 64.416 63.200 -0.016 0.000 1.094 67 S HN 0.222 nan 8.310 nan 0.000 0.473 68 N N 1.760 120.457 118.700 -0.005 0.000 2.767 68 N HA 0.273 5.009 4.740 -0.006 0.000 0.238 68 N C -0.604 174.939 175.510 0.055 0.000 1.083 68 N CA -0.211 52.860 53.050 0.035 0.000 0.964 68 N CB 0.608 39.125 38.487 0.050 0.000 1.252 68 N HN 0.425 nan 8.380 nan 0.000 0.512 69 T N 1.396 115.993 114.554 0.073 0.000 2.946 69 T HA -0.066 4.280 4.350 -0.006 0.000 0.312 69 T C 0.509 175.255 174.700 0.077 0.000 1.066 69 T CA -0.074 62.072 62.100 0.077 0.000 1.138 69 T CB 0.090 69.020 68.868 0.103 0.000 1.014 69 T HN 0.471 nan 8.240 nan 0.000 0.544 70 Q N 1.508 121.343 119.800 0.058 0.000 2.308 70 Q HA 0.352 4.688 4.340 -0.006 0.000 0.313 70 Q C 1.199 177.236 176.000 0.062 0.000 1.075 70 Q CA 0.529 56.363 55.803 0.051 0.000 0.995 70 Q CB -0.494 28.267 28.738 0.038 0.000 1.107 70 Q HN 0.948 nan 8.270 nan 0.000 0.380 71 G N 0.963 109.798 108.800 0.058 0.000 2.136 71 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.242 71 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.242 71 G C -0.153 174.800 174.900 0.087 0.000 0.989 71 G CA 0.195 45.332 45.100 0.063 0.000 0.682 71 G HN 0.929 nan 8.290 nan 0.000 0.522 72 E N -0.537 119.726 120.200 0.105 0.000 2.342 72 E HA 0.734 5.080 4.350 -0.006 0.000 0.257 72 E C 0.323 176.981 176.600 0.095 0.000 1.150 72 E CA -0.746 55.745 56.400 0.151 0.000 0.926 72 E CB 0.730 30.565 29.700 0.224 0.000 1.074 72 E HN 0.344 nan 8.360 nan 0.000 0.449 73 M N 0.978 120.641 119.600 0.106 0.000 2.326 73 M HA 0.305 4.781 4.480 -0.006 0.000 0.292 73 M C -0.776 175.346 176.300 -0.297 0.000 1.081 73 M CA -0.733 54.501 55.300 -0.110 0.000 0.919 73 M CB 2.487 35.061 32.600 -0.044 0.000 1.634 73 M HN 0.453 nan 8.290 nan 0.000 0.451 74 K N 2.638 122.687 120.400 -0.584 0.000 2.183 74 K HA 0.692 5.008 4.320 -0.006 0.000 0.274 74 K C -1.775 174.369 176.600 -0.759 0.000 1.009 74 K CA -0.130 55.705 56.287 -0.755 0.000 0.888 74 K CB 0.928 33.026 32.500 -0.670 0.000 1.078 74 K HN 0.484 nan 8.250 nan 0.000 0.459 75 F N 1.215 120.981 119.950 -0.306 0.000 2.654 75 F HA 0.441 4.965 4.527 -0.006 0.000 0.334 75 F C -0.010 175.713 175.800 -0.127 0.000 1.078 75 F CA -0.781 57.117 58.000 -0.170 0.000 0.986 75 F CB 1.887 40.814 39.000 -0.122 0.000 1.362 75 F HN 0.448 nan 8.300 nan 0.000 0.498 76 E N -0.185 120.095 120.200 0.134 0.000 2.343 76 E HA 0.511 4.857 4.350 -0.006 0.000 0.270 76 E C -1.625 174.988 176.600 0.021 0.000 0.895 76 E CA -1.061 55.371 56.400 0.053 0.000 0.767 76 E CB 2.890 32.595 29.700 0.008 0.000 1.248 76 E HN 0.191 nan 8.360 nan 0.000 0.440 77 V N 2.586 122.500 119.914 0.001 0.000 2.356 77 V HA -0.004 4.112 4.120 -0.006 0.000 0.258 77 V C 1.321 177.365 176.094 -0.083 0.000 1.065 77 V CA 0.345 62.606 62.300 -0.066 0.000 0.935 77 V CB 0.520 32.309 31.823 -0.057 0.000 1.061 77 V HN 0.791 nan 8.190 nan 0.000 0.484 78 E N 4.072 124.192 120.200 -0.133 0.000 2.106 78 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 78 E C 0.797 177.317 176.600 -0.132 0.000 0.984 78 E CA 0.709 57.030 56.400 -0.131 0.000 0.806 78 E CB 0.280 29.874 29.700 -0.176 0.000 0.750 78 E HN 0.695 nan 8.360 nan 0.000 0.458 79 N N 0.043 118.631 118.700 -0.186 0.000 2.478 79 N HA 0.143 4.879 4.740 -0.006 0.000 0.291 79 N C -2.129 173.305 175.510 -0.127 0.000 1.090 79 N CA -0.490 52.481 53.050 -0.133 0.000 0.911 79 N CB 1.611 40.015 38.487 -0.139 0.000 1.546 79 N HN 0.042 nan 8.380 nan 0.000 0.500 80 L N 5.576 126.754 121.223 -0.075 0.000 2.295 80 L HA 0.623 4.959 4.340 -0.006 0.000 0.281 80 L C -1.019 175.850 176.870 -0.002 0.000 1.018 80 L CA -0.356 54.421 54.840 -0.106 0.000 0.841 80 L CB 0.430 42.390 42.059 -0.165 0.000 1.218 80 L HN 0.461 nan 8.230 nan 0.000 0.424 81 I N 6.069 126.680 120.570 0.068 0.000 2.339 81 I HA 0.355 4.521 4.170 -0.006 0.000 0.290 81 I C -0.615 175.624 176.117 0.204 0.000 0.994 81 I CA -0.513 60.879 61.300 0.154 0.000 1.191 81 I CB 1.292 39.415 38.000 0.205 0.000 1.343 81 I HN 0.450 nan 8.210 nan 0.000 0.458 82 L N 5.254 126.602 121.223 0.209 0.000 2.334 82 L HA 0.413 4.749 4.340 -0.006 0.000 0.276 82 L C -0.112 176.942 176.870 0.305 0.000 1.014 82 L CA -1.037 53.939 54.840 0.228 0.000 0.815 82 L CB 1.396 43.530 42.059 0.125 0.000 1.268 82 L HN 0.489 nan 8.230 nan 0.000 0.428 83 H N 3.550 122.703 119.070 0.138 0.000 3.070 83 H HA -0.030 4.522 4.556 -0.007 0.000 0.313 83 H C 0.796 176.184 175.328 0.100 0.000 0.997 83 H CA 0.040 56.085 56.048 -0.005 0.000 1.438 83 H CB 0.906 30.477 29.762 -0.319 0.000 1.455 83 H HN 0.395 nan 8.280 nan 0.000 0.575 84 K N 2.574 122.942 120.400 -0.053 0.000 2.574 84 K HA -0.061 4.255 4.320 -0.006 0.000 0.193 84 K C -0.396 176.242 176.600 0.062 0.000 1.035 84 K CA 0.755 57.062 56.287 0.033 0.000 0.982 84 K CB 0.181 32.704 32.500 0.039 0.000 0.795 84 K HN 0.566 nan 8.250 nan 0.000 0.491 85 D N -0.108 120.360 120.400 0.113 0.000 2.620 85 D HA 0.031 4.668 4.640 -0.006 0.000 0.260 85 D C -0.848 175.586 176.300 0.224 0.000 1.367 85 D CA -0.540 53.553 54.000 0.155 0.000 0.805 85 D CB -0.047 40.828 40.800 0.125 0.000 1.096 85 D HN 0.176 nan 8.370 nan 0.000 0.488 86 Y N 2.640 123.028 120.300 0.146 0.000 2.610 86 Y HA 0.332 4.878 4.550 -0.007 0.000 0.332 86 Y C 0.134 176.107 175.900 0.122 0.000 1.201 86 Y CA -0.368 57.817 58.100 0.141 0.000 1.465 86 Y CB 0.476 39.010 38.460 0.125 0.000 1.283 86 Y HN 0.006 nan 8.280 nan 0.000 0.563 87 S N 3.771 119.094 115.700 -0.627 0.000 2.550 87 S HA 0.889 5.355 4.470 -0.006 0.000 0.270 87 S C -1.404 172.769 174.600 -0.710 0.000 1.145 87 S CA -0.624 57.307 58.200 -0.448 0.000 0.852 87 S CB 1.381 64.526 63.200 -0.092 0.000 1.119 87 S HN 1.257 nan 8.310 nan 0.000 0.465 88 A N 1.838 124.414 122.820 -0.405 0.000 2.332 88 A HA 0.738 5.055 4.320 -0.006 0.000 0.300 88 A C -0.898 176.478 177.584 -0.348 0.000 1.153 88 A CA -0.619 51.184 52.037 -0.390 0.000 0.764 88 A CB 0.568 19.553 19.000 -0.025 0.000 1.174 88 A HN 0.755 nan 8.150 nan 0.000 0.467 89 D N 0.934 121.025 120.400 -0.515 0.000 2.511 89 D HA 0.376 5.012 4.640 -0.006 0.000 0.276 89 D C 1.521 177.570 176.300 -0.418 0.000 1.220 89 D CA -0.118 53.652 54.000 -0.383 0.000 1.077 89 D CB 0.298 40.887 40.800 -0.351 0.000 1.126 89 D HN 0.388 nan 8.370 nan 0.000 0.583 90 T N -0.333 114.037 114.554 -0.307 0.000 2.721 90 T HA -0.128 4.218 4.350 -0.006 0.000 0.268 90 T C 1.560 176.061 174.700 -0.331 0.000 1.038 90 T CA 1.416 63.367 62.100 -0.248 0.000 1.145 90 T CB -0.072 68.692 68.868 -0.172 0.000 0.858 90 T HN 0.233 nan 8.240 nan 0.000 0.459 91 L N -1.394 119.502 121.223 -0.545 0.000 2.932 91 L HA 0.472 4.809 4.340 -0.006 0.000 0.168 91 L C 1.113 177.083 176.870 -1.500 0.000 1.125 91 L CA -0.245 54.170 54.840 -0.708 0.000 0.868 91 L CB -0.519 41.218 42.059 -0.536 0.000 1.496 91 L HN 0.036 nan 8.230 nan 0.000 0.519 92 A N 0.863 122.496 122.820 -1.978 0.000 2.565 92 A HA 0.097 4.413 4.320 -0.006 0.000 0.237 92 A C -0.671 175.837 177.584 -1.793 0.000 1.053 92 A CA 0.556 51.148 52.037 -2.409 0.000 0.755 92 A CB -0.408 17.762 19.000 -1.384 0.000 0.980 92 A HN 0.350 nan 8.150 nan 0.000 0.506 93 H N 2.316 120.642 119.070 -1.239 0.000 2.539 93 H HA 0.310 4.862 4.556 -0.007 0.000 0.332 93 H C -0.591 174.407 175.328 -0.550 0.000 1.031 93 H CA -0.401 55.216 56.048 -0.718 0.000 1.206 93 H CB 0.939 30.527 29.762 -0.288 0.000 1.446 93 H HN 0.748 nan 8.280 nan 0.000 0.496 94 H N 2.410 121.342 119.070 -0.230 0.000 2.467 94 H HA 0.084 4.636 4.556 -0.007 0.000 0.331 94 H C 0.604 175.909 175.328 -0.038 0.000 1.120 94 H CA -0.499 55.483 56.048 -0.110 0.000 1.270 94 H CB 1.012 30.690 29.762 -0.141 0.000 1.466 94 H HN 0.653 nan 8.280 nan 0.000 0.504 95 N N 1.877 120.668 118.700 0.151 0.000 2.686 95 N HA -0.213 4.524 4.740 -0.006 0.000 0.261 95 N C -0.586 174.903 175.510 -0.034 0.000 1.001 95 N CA 0.608 53.634 53.050 -0.039 0.000 0.764 95 N CB -0.735 37.855 38.487 0.171 0.000 0.898 95 N HN 0.617 nan 8.380 nan 0.000 0.544 96 D N 1.222 121.603 120.400 -0.031 0.000 2.943 96 D HA 0.391 5.027 4.640 -0.006 0.000 0.249 96 D C -0.047 176.178 176.300 -0.126 0.000 1.231 96 D CA -0.173 53.893 54.000 0.111 0.000 0.979 96 D CB -0.130 40.817 40.800 0.245 0.000 1.053 96 D HN 0.506 nan 8.370 nan 0.000 0.504 97 I N 0.232 120.622 120.570 -0.300 0.000 2.647 97 I HA 0.734 4.901 4.170 -0.006 0.000 0.295 97 I C -1.704 174.354 176.117 -0.098 0.000 1.078 97 I CA -0.701 60.399 61.300 -0.333 0.000 1.048 97 I CB 1.811 39.339 38.000 -0.788 0.000 1.239 97 I HN 0.151 nan 8.210 nan 0.000 0.421 98 A N 7.352 130.236 122.820 0.106 0.000 2.549 98 A HA 0.776 5.093 4.320 -0.006 0.000 0.297 98 A C -1.999 175.732 177.584 0.244 0.000 1.061 98 A CA -0.565 51.615 52.037 0.237 0.000 0.690 98 A CB 1.735 20.833 19.000 0.163 0.000 1.287 98 A HN 0.652 nan 8.150 nan 0.000 0.402 99 L N 1.611 122.980 121.223 0.244 0.000 2.325 99 L HA 0.525 4.862 4.340 -0.006 0.000 0.281 99 L C -1.443 175.511 176.870 0.139 0.000 1.004 99 L CA -0.678 54.298 54.840 0.227 0.000 0.823 99 L CB 1.663 43.855 42.059 0.222 0.000 1.236 99 L HN 0.545 nan 8.230 nan 0.000 0.415 100 L N 4.396 125.649 121.223 0.049 0.000 2.324 100 L HA 0.332 4.668 4.340 -0.006 0.000 0.274 100 L C 0.092 176.802 176.870 -0.268 0.000 1.012 100 L CA -0.151 54.594 54.840 -0.158 0.000 0.859 100 L CB 1.298 43.194 42.059 -0.271 0.000 1.224 100 L HN 0.397 nan 8.230 nan 0.000 0.429 101 K N 5.214 125.282 120.400 -0.552 0.000 2.278 101 K HA 0.341 4.657 4.320 -0.006 0.000 0.289 101 K C 0.131 176.397 176.600 -0.556 0.000 1.080 101 K CA -0.318 55.349 56.287 -1.033 0.000 0.934 101 K CB 0.233 31.828 32.500 -1.508 0.000 1.093 101 K HN 0.669 nan 8.250 nan 0.000 0.459 102 I N 0.865 121.166 120.570 -0.449 0.000 2.823 102 I HA 0.425 4.592 4.170 -0.006 0.000 0.290 102 I C -0.352 175.670 176.117 -0.158 0.000 1.091 102 I CA -0.682 60.458 61.300 -0.267 0.000 1.365 102 I CB 1.023 38.810 38.000 -0.354 0.000 1.427 102 I HN 0.656 nan 8.210 nan 0.000 0.583 103 R N 3.142 123.665 120.500 0.038 0.000 2.633 103 R HA 0.305 4.641 4.340 -0.006 0.000 0.256 103 R C -1.136 175.248 176.300 0.140 0.000 1.131 103 R CA -0.360 55.794 56.100 0.089 0.000 0.994 103 R CB 1.724 32.007 30.300 -0.027 0.000 1.261 103 R HN 1.052 nan 8.270 nan 0.000 0.446 104 S N 2.349 118.107 115.700 0.097 0.000 2.632 104 S HA 0.226 4.693 4.470 -0.006 0.000 0.267 104 S C 0.849 175.399 174.600 -0.083 0.000 1.276 104 S CA -0.701 57.435 58.200 -0.106 0.000 0.998 104 S CB 1.531 64.588 63.200 -0.238 0.000 0.953 104 S HN 0.748 nan 8.310 nan 0.000 0.547 105 K N 0.382 120.712 120.400 -0.116 0.000 2.160 105 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 105 K C 1.382 177.944 176.600 -0.063 0.000 1.047 105 K CA 1.735 57.973 56.287 -0.082 0.000 0.930 105 K CB -0.226 32.220 32.500 -0.089 0.000 0.720 105 K HN 0.603 nan 8.250 nan 0.000 0.450 106 E N -0.928 119.230 120.200 -0.070 0.000 2.481 106 E HA 0.012 4.358 4.350 -0.006 0.000 0.195 106 E C 0.985 177.565 176.600 -0.033 0.000 1.047 106 E CA 0.658 57.029 56.400 -0.049 0.000 0.867 106 E CB 0.438 30.106 29.700 -0.052 0.000 0.858 106 E HN 0.460 nan 8.360 nan 0.000 0.513 107 G N 0.585 109.367 108.800 -0.030 0.000 2.176 107 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.232 107 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.232 107 G C 0.179 175.078 174.900 -0.002 0.000 0.986 107 G CA -0.092 44.997 45.100 -0.017 0.000 0.643 107 G HN 0.185 nan 8.290 nan 0.000 0.522 108 R N -0.686 119.820 120.500 0.010 0.000 2.643 108 R HA 0.700 5.036 4.340 -0.006 0.000 0.272 108 R C 0.580 176.946 176.300 0.110 0.000 0.995 108 R CA -0.234 55.890 56.100 0.040 0.000 1.032 108 R CB 1.032 31.352 30.300 0.033 0.000 1.126 108 R HN 0.213 nan 8.270 nan 0.000 0.505 109 c N 0.546 119.209 118.600 0.104 0.000 2.638 109 c HA 0.511 5.077 4.570 -0.006 0.000 0.348 109 c C 1.087 175.328 174.090 0.252 0.000 1.860 109 c CA -0.547 55.859 56.329 0.128 0.000 1.955 109 c CB 0.413 42.930 42.510 0.012 0.000 1.922 109 c HN 0.859 nan 8.230 nan 0.000 0.519 110 A N 0.499 123.381 122.820 0.103 0.000 2.425 110 A HA 0.431 4.747 4.320 -0.006 0.000 0.242 110 A C -0.225 177.450 177.584 0.151 0.000 1.077 110 A CA 0.345 52.487 52.037 0.176 0.000 0.781 110 A CB 0.044 19.004 19.000 -0.067 0.000 1.020 110 A HN 0.773 nan 8.150 nan 0.000 0.494 111 Q N 1.602 121.506 119.800 0.174 0.000 2.413 111 Q HA 0.484 4.820 4.340 -0.006 0.000 0.258 111 Q C -2.722 173.339 176.000 0.102 0.000 1.037 111 Q CA -1.959 53.911 55.803 0.112 0.000 0.764 111 Q CB 0.873 29.669 28.738 0.096 0.000 1.217 111 Q HN 0.474 nan 8.270 nan 0.000 0.490 112 P HA 0.061 nan 4.420 nan 0.000 0.264 112 P C -0.988 176.358 177.300 0.076 0.000 1.179 112 P CA 0.387 63.536 63.100 0.083 0.000 0.763 112 P CB 0.813 32.557 31.700 0.073 0.000 0.806 113 S N 1.442 117.188 115.700 0.078 0.000 2.873 113 S HA 0.379 4.846 4.470 -0.006 0.000 0.303 113 S C 0.810 175.449 174.600 0.065 0.000 1.222 113 S CA -0.903 57.337 58.200 0.067 0.000 0.923 113 S CB 1.117 64.357 63.200 0.067 0.000 1.286 113 S HN 0.346 nan 8.310 nan 0.000 0.571 114 R N 0.241 120.774 120.500 0.055 0.000 2.235 114 R HA 0.040 4.376 4.340 -0.006 0.000 0.213 114 R C 1.249 177.577 176.300 0.046 0.000 1.059 114 R CA 1.811 57.941 56.100 0.049 0.000 0.997 114 R CB -0.512 29.812 30.300 0.039 0.000 0.884 114 R HN 0.840 nan 8.270 nan 0.000 0.462 115 T N -2.894 111.693 114.554 0.055 0.000 3.040 115 T HA 0.346 4.692 4.350 -0.006 0.000 0.266 115 T C 0.553 175.295 174.700 0.070 0.000 1.005 115 T CA -0.370 61.761 62.100 0.052 0.000 0.906 115 T CB 0.311 69.216 68.868 0.062 0.000 1.082 115 T HN 0.017 nan 8.240 nan 0.000 0.531 116 I N 2.233 122.856 120.570 0.088 0.000 2.521 116 I HA 0.430 4.597 4.170 -0.006 0.000 0.277 116 I C -0.864 175.324 176.117 0.120 0.000 1.054 116 I CA -0.662 60.704 61.300 0.110 0.000 1.117 116 I CB 1.397 39.474 38.000 0.128 0.000 1.217 116 I HN 0.040 nan 8.210 nan 0.000 0.469 117 Q N 2.977 122.870 119.800 0.156 0.000 2.633 117 Q HA 0.661 4.997 4.340 -0.006 0.000 0.292 117 Q C -0.278 175.879 176.000 0.263 0.000 1.089 117 Q CA -0.610 55.313 55.803 0.200 0.000 0.811 117 Q CB 2.698 31.581 28.738 0.242 0.000 1.472 117 Q HN 0.646 nan 8.270 nan 0.000 0.464 118 T N -2.049 112.641 114.554 0.227 0.000 2.893 118 T HA 0.746 5.092 4.350 -0.006 0.000 0.291 118 T C -0.138 174.605 174.700 0.073 0.000 1.028 118 T CA -0.712 61.492 62.100 0.173 0.000 0.995 118 T CB 0.792 69.714 68.868 0.089 0.000 1.051 118 T HN 0.386 nan 8.240 nan 0.000 0.470 119 I N -0.983 119.530 120.570 -0.095 0.000 2.676 119 I HA 0.742 4.908 4.170 -0.006 0.000 0.309 119 I C 0.783 176.788 176.117 -0.187 0.000 0.990 119 I CA -1.598 59.506 61.300 -0.327 0.000 1.168 119 I CB -0.343 37.199 38.000 -0.763 0.000 1.343 119 I HN 1.132 nan 8.210 nan 0.000 0.482 120 C N 5.061 124.254 119.300 -0.179 0.000 2.527 120 C HA 0.654 5.110 4.460 -0.006 0.000 0.396 120 C C 0.447 175.374 174.990 -0.104 0.000 1.289 120 C CA -0.474 58.478 59.018 -0.109 0.000 2.047 120 C CB -0.112 27.576 27.740 -0.087 0.000 2.568 120 C HN 0.668 nan 8.230 nan 0.000 0.573 121 L N 5.526 126.709 121.223 -0.067 0.000 2.452 121 L HA 0.408 4.745 4.340 -0.006 0.000 0.267 121 L C -1.270 175.575 176.870 -0.041 0.000 1.188 121 L CA -1.046 53.766 54.840 -0.047 0.000 0.821 121 L CB 0.568 42.611 42.059 -0.027 0.000 1.102 121 L HN 0.671 nan 8.230 nan 0.000 0.470 122 P HA 0.138 nan 4.420 nan 0.000 0.274 122 P C -0.783 176.505 177.300 -0.020 0.000 1.256 122 P CA -0.351 62.734 63.100 -0.025 0.000 0.795 122 P CB 0.935 32.626 31.700 -0.014 0.000 1.038 123 S N 0.245 115.934 115.700 -0.017 0.000 2.578 123 S HA 0.438 4.904 4.470 -0.006 0.000 0.301 123 S C 0.639 175.224 174.600 -0.025 0.000 1.091 123 S CA -0.967 57.225 58.200 -0.014 0.000 1.032 123 S CB 0.545 63.746 63.200 0.002 0.000 1.064 123 S HN 0.293 nan 8.310 nan 0.000 0.508 124 M N 2.552 122.128 119.600 -0.041 0.000 2.366 124 M HA -0.078 4.398 4.480 -0.006 0.000 0.414 124 M C -0.376 175.933 176.300 0.015 0.000 1.578 124 M CA 1.216 56.442 55.300 -0.125 0.000 0.892 124 M CB -1.664 30.953 32.600 0.029 0.000 2.082 124 M HN 0.949 nan 8.290 nan 0.000 0.498 125 Y N -0.327 119.982 120.300 0.016 0.000 4.409 125 Y HA -0.280 4.264 4.550 -0.010 0.000 0.228 125 Y C 0.609 176.516 175.900 0.011 0.000 1.108 125 Y CA 0.388 58.497 58.100 0.015 0.000 1.955 125 Y CB -1.960 36.505 38.460 0.008 0.000 1.615 125 Y HN 0.690 nan 8.280 nan 0.000 0.665 126 N N 1.942 120.691 118.700 0.082 0.000 2.898 126 N HA 0.176 4.913 4.740 -0.006 0.000 0.245 126 N C -1.274 174.252 175.510 0.027 0.000 1.185 126 N CA -0.149 52.935 53.050 0.056 0.000 0.879 126 N CB 0.619 39.130 38.487 0.040 0.000 1.157 126 N HN 0.147 nan 8.380 nan 0.000 0.503 127 D N 1.824 122.244 120.400 0.033 0.000 2.256 127 D HA 0.371 5.007 4.640 -0.006 0.000 0.246 127 D C -1.913 174.394 176.300 0.010 0.000 1.042 127 D CA -1.081 52.931 54.000 0.021 0.000 0.841 127 D CB 1.867 42.689 40.800 0.036 0.000 1.223 127 D HN 0.299 nan 8.370 nan 0.000 0.470 128 P HA 0.000 nan 4.420 nan 0.000 0.265 128 P C 0.135 177.424 177.300 -0.018 0.000 1.193 128 P CA -0.193 62.894 63.100 -0.022 0.000 0.765 128 P CB 0.753 32.434 31.700 -0.032 0.000 0.823 129 Q N 2.711 122.476 119.800 -0.058 0.000 2.700 129 Q HA 0.067 4.403 4.340 -0.006 0.000 0.232 129 Q C -0.009 175.947 176.000 -0.072 0.000 1.110 129 Q CA -0.362 55.376 55.803 -0.108 0.000 1.026 129 Q CB -0.194 28.399 28.738 -0.242 0.000 1.311 129 Q HN 0.452 nan 8.270 nan 0.000 0.583 130 F N -1.809 118.139 119.950 -0.004 0.000 2.410 130 F HA 0.524 5.048 4.527 -0.006 0.000 0.334 130 F C 1.179 176.967 175.800 -0.021 0.000 1.134 130 F CA -0.234 57.760 58.000 -0.011 0.000 1.227 130 F CB 0.367 39.364 39.000 -0.005 0.000 1.194 130 F HN 0.833 nan 8.300 nan 0.000 0.571 131 G N 1.186 110.146 108.800 0.267 0.000 2.157 131 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.239 131 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.239 131 G C 0.078 174.991 174.900 0.022 0.000 0.982 131 G CA -0.010 45.178 45.100 0.148 0.000 0.650 131 G HN 0.972 nan 8.290 nan 0.000 0.527 132 T N 1.730 116.283 114.554 -0.001 0.000 2.856 132 T HA 0.544 4.890 4.350 -0.006 0.000 0.292 132 T C 0.612 175.292 174.700 -0.033 0.000 0.980 132 T CA 0.351 62.432 62.100 -0.031 0.000 1.091 132 T CB 1.485 70.328 68.868 -0.041 0.000 0.936 132 T HN 0.271 nan 8.240 nan 0.000 0.503 133 S N 1.898 117.575 115.700 -0.038 0.000 2.545 133 S HA 0.500 4.966 4.470 -0.006 0.000 0.275 133 S C -0.105 174.467 174.600 -0.046 0.000 1.299 133 S CA -0.757 57.418 58.200 -0.042 0.000 1.048 133 S CB 0.028 63.207 63.200 -0.036 0.000 0.938 133 S HN 0.814 nan 8.310 nan 0.000 0.496 134 c N 1.849 120.414 118.600 -0.058 0.000 3.241 134 c HA 0.626 5.192 4.570 -0.006 0.000 0.312 134 c C -0.319 173.741 174.090 -0.049 0.000 1.350 134 c CA -1.184 55.110 56.329 -0.058 0.000 1.415 134 c CB 1.421 43.873 42.510 -0.096 0.000 1.770 134 c HN 0.974 nan 8.230 nan 0.000 0.466 135 E N 1.359 121.548 120.200 -0.018 0.000 2.212 135 E HA 0.842 5.189 4.350 -0.006 0.000 0.270 135 E C -1.077 175.533 176.600 0.017 0.000 0.956 135 E CA -0.575 55.825 56.400 0.001 0.000 0.825 135 E CB 1.654 31.375 29.700 0.034 0.000 1.167 135 E HN 0.742 nan 8.360 nan 0.000 0.400 136 I N -1.676 118.901 120.570 0.011 0.000 2.828 136 I HA 0.658 4.824 4.170 -0.006 0.000 0.302 136 I C -1.140 174.965 176.117 -0.021 0.000 1.101 136 I CA -0.777 60.549 61.300 0.044 0.000 1.031 136 I CB 2.618 40.666 38.000 0.080 0.000 1.231 136 I HN 0.511 nan 8.210 nan 0.000 0.427 137 T N 2.201 116.738 114.554 -0.028 0.000 2.933 137 T HA 0.874 5.220 4.350 -0.006 0.000 0.305 137 T C -0.268 174.241 174.700 -0.318 0.000 1.092 137 T CA -0.810 61.141 62.100 -0.248 0.000 1.008 137 T CB 1.853 70.481 68.868 -0.400 0.000 1.102 137 T HN 1.276 nan 8.240 nan 0.000 0.469 138 G N 0.204 108.687 108.800 -0.529 0.000 2.489 138 G HA2 0.486 4.443 3.960 -0.006 0.000 0.291 138 G HA3 0.486 4.443 3.960 -0.006 0.000 0.291 138 G C -1.381 173.215 174.900 -0.508 0.000 1.487 138 G CA -0.775 44.063 45.100 -0.437 0.000 0.795 138 G HN 0.483 nan 8.290 nan 0.000 0.513 139 F N 1.598 121.392 119.950 -0.260 0.000 2.798 139 F HA 0.418 4.942 4.527 -0.006 0.000 0.291 139 F C 1.565 177.061 175.800 -0.507 0.000 1.174 139 F CA -0.237 57.540 58.000 -0.373 0.000 1.392 139 F CB 0.592 39.258 39.000 -0.557 0.000 0.966 139 F HN 0.580 nan 8.300 nan 0.000 0.509 140 G N 0.182 108.777 108.800 -0.342 0.000 2.562 140 G HA2 0.245 4.201 3.960 -0.006 0.000 0.275 140 G HA3 0.245 4.201 3.960 -0.006 0.000 0.275 140 G C -0.067 174.557 174.900 -0.460 0.000 1.196 140 G CA -0.768 43.981 45.100 -0.584 0.000 0.908 140 G HN 0.113 nan 8.290 nan 0.000 0.524 141 K N -0.169 119.963 120.400 -0.447 0.000 2.559 141 K HA -0.038 4.278 4.320 -0.006 0.000 0.279 141 K C 0.622 177.149 176.600 -0.121 0.000 0.967 141 K CA 0.721 56.900 56.287 -0.180 0.000 1.000 141 K CB 0.754 33.212 32.500 -0.070 0.000 0.890 141 K HN 0.612 nan 8.250 nan 0.000 0.501 142 E N 1.046 121.204 120.200 -0.070 0.000 2.498 142 E HA 0.057 4.403 4.350 -0.006 0.000 0.203 142 E C -0.388 176.195 176.600 -0.028 0.000 1.013 142 E CA 0.049 56.409 56.400 -0.066 0.000 0.927 142 E CB 0.327 29.997 29.700 -0.050 0.000 1.012 142 E HN 0.465 nan 8.360 nan 0.000 0.482 143 N N -1.084 117.610 118.700 -0.010 0.000 2.598 143 N HA 0.116 4.852 4.740 -0.006 0.000 0.263 143 N C -0.272 175.253 175.510 0.025 0.000 1.254 143 N CA -0.256 52.801 53.050 0.012 0.000 0.863 143 N CB 1.897 40.398 38.487 0.022 0.000 1.586 143 N HN -0.220 nan 8.380 nan 0.000 0.491 144 S N -0.736 114.984 115.700 0.034 0.000 2.489 144 S HA -0.088 4.378 4.470 -0.006 0.000 0.228 144 S C 1.619 176.258 174.600 0.065 0.000 0.995 144 S CA 1.039 59.267 58.200 0.047 0.000 0.934 144 S CB -0.125 63.101 63.200 0.042 0.000 0.771 144 S HN 0.788 nan 8.310 nan 0.000 0.522 145 T N -0.547 114.046 114.554 0.064 0.000 3.107 145 T HA 0.158 4.504 4.350 -0.006 0.000 0.249 145 T C -0.152 174.618 174.700 0.117 0.000 1.096 145 T CA -0.271 61.879 62.100 0.084 0.000 1.012 145 T CB -0.107 68.802 68.868 0.070 0.000 0.977 145 T HN -0.002 nan 8.240 nan 0.000 0.527 146 D N 1.544 122.002 120.400 0.098 0.000 2.283 146 D HA 0.311 4.948 4.640 -0.006 0.000 0.248 146 D C 0.483 176.869 176.300 0.143 0.000 1.072 146 D CA -0.656 53.393 54.000 0.081 0.000 0.929 146 D CB 0.882 41.688 40.800 0.009 0.000 1.182 146 D HN 0.449 nan 8.370 nan 0.000 0.433 147 Y N -0.659 119.694 120.300 0.088 0.000 2.442 147 Y HA 0.411 4.957 4.550 -0.006 0.000 0.250 147 Y C -0.030 175.919 175.900 0.081 0.000 1.113 147 Y CA -0.492 57.659 58.100 0.086 0.000 1.273 147 Y CB 0.017 38.503 38.460 0.043 0.000 1.138 147 Y HN 0.073 nan 8.280 nan 0.000 0.522 148 L N 1.091 122.046 121.223 -0.447 0.000 2.331 148 L HA 0.399 4.735 4.340 -0.006 0.000 0.275 148 L C -0.601 176.321 176.870 0.087 0.000 1.022 148 L CA -1.034 53.638 54.840 -0.280 0.000 0.812 148 L CB 1.533 43.318 42.059 -0.456 0.000 1.257 148 L HN 0.093 nan 8.230 nan 0.000 0.435 149 Y N 1.341 121.574 120.300 -0.113 0.000 2.354 149 Y HA 0.300 4.846 4.550 -0.006 0.000 0.322 149 Y C -1.663 174.197 175.900 -0.066 0.000 1.253 149 Y CA -2.379 55.671 58.100 -0.083 0.000 1.272 149 Y CB 1.192 39.588 38.460 -0.106 0.000 1.255 149 Y HN 0.337 nan 8.280 nan 0.000 0.500 150 P HA -0.024 nan 4.420 nan 0.000 0.271 150 P C -0.142 177.237 177.300 0.131 0.000 1.220 150 P CA 0.056 63.239 63.100 0.138 0.000 0.768 150 P CB 1.421 33.206 31.700 0.141 0.000 0.848 151 E N 2.250 122.506 120.200 0.094 0.000 2.401 151 E HA -0.152 4.194 4.350 -0.006 0.000 0.199 151 E C 0.434 177.085 176.600 0.084 0.000 1.023 151 E CA 1.158 57.574 56.400 0.027 0.000 0.859 151 E CB 0.103 29.806 29.700 0.005 0.000 0.780 151 E HN 0.486 nan 8.360 nan 0.000 0.523 152 Q N -0.223 119.724 119.800 0.246 0.000 2.394 152 Q HA 0.331 4.668 4.340 -0.006 0.000 0.273 152 Q C -1.282 174.983 176.000 0.441 0.000 1.089 152 Q CA -1.153 54.857 55.803 0.346 0.000 0.812 152 Q CB 1.302 30.232 28.738 0.320 0.000 1.353 152 Q HN 0.206 nan 8.270 nan 0.000 0.438 153 L N 2.745 124.205 121.223 0.395 0.000 2.485 153 L HA 0.186 4.522 4.340 -0.006 0.000 0.275 153 L C -0.851 175.915 176.870 -0.172 0.000 1.207 153 L CA 1.176 55.947 54.840 -0.115 0.000 0.855 153 L CB 0.361 42.170 42.059 -0.416 0.000 1.114 153 L HN 0.537 nan 8.230 nan 0.000 0.485 154 K N 4.372 124.551 120.400 -0.368 0.000 2.400 154 K HA 0.781 5.097 4.320 -0.006 0.000 0.246 154 K C -1.093 175.297 176.600 -0.351 0.000 0.995 154 K CA -0.938 55.114 56.287 -0.393 0.000 0.840 154 K CB 2.166 34.365 32.500 -0.502 0.000 1.293 154 K HN 0.631 nan 8.250 nan 0.000 0.445 155 M N -1.603 117.834 119.600 -0.273 0.000 2.569 155 M HA 0.586 5.062 4.480 -0.006 0.000 0.279 155 M C -0.877 175.334 176.300 -0.148 0.000 1.253 155 M CA -0.431 54.748 55.300 -0.202 0.000 0.867 155 M CB 2.053 34.550 32.600 -0.173 0.000 1.727 155 M HN 0.460 nan 8.290 nan 0.000 0.467 156 T N 0.209 114.701 114.554 -0.104 0.000 2.786 156 T HA 0.796 5.142 4.350 -0.006 0.000 0.316 156 T C -1.922 172.747 174.700 -0.053 0.000 1.503 156 T CA -0.554 61.499 62.100 -0.078 0.000 1.019 156 T CB 1.579 70.400 68.868 -0.079 0.000 1.415 156 T HN 0.834 nan 8.240 nan 0.000 0.496 157 V N 2.956 122.841 119.914 -0.049 0.000 2.628 157 V HA 0.882 4.998 4.120 -0.006 0.000 0.306 157 V C 0.122 176.183 176.094 -0.055 0.000 1.045 157 V CA -0.493 61.780 62.300 -0.046 0.000 0.905 157 V CB 1.393 33.192 31.823 -0.041 0.000 0.997 157 V HN 0.921 nan 8.190 nan 0.000 0.436 158 V N 0.976 120.854 119.914 -0.060 0.000 3.167 158 V HA 0.784 4.900 4.120 -0.006 0.000 0.310 158 V C -1.140 174.910 176.094 -0.074 0.000 1.207 158 V CA -1.077 61.181 62.300 -0.071 0.000 1.059 158 V CB 2.572 34.364 31.823 -0.051 0.000 1.079 158 V HN 0.687 nan 8.190 nan 0.000 0.446 159 K N 1.675 122.029 120.400 -0.076 0.000 2.270 159 K HA 0.615 4.932 4.320 -0.006 0.000 0.255 159 K C -0.901 175.682 176.600 -0.028 0.000 0.936 159 K CA -0.571 55.686 56.287 -0.051 0.000 0.809 159 K CB 2.313 34.784 32.500 -0.049 0.000 1.131 159 K HN 0.717 nan 8.250 nan 0.000 0.427 160 L N 3.896 125.116 121.223 -0.005 0.000 2.455 160 L HA 0.229 4.566 4.340 -0.006 0.000 0.272 160 L C 0.453 177.372 176.870 0.083 0.000 1.174 160 L CA -0.034 54.822 54.840 0.027 0.000 0.869 160 L CB 0.019 42.097 42.059 0.032 0.000 1.130 160 L HN 0.372 nan 8.230 nan 0.000 0.474 161 I N 2.488 123.096 120.570 0.064 0.000 2.392 161 I HA 0.162 4.329 4.170 -0.006 0.000 0.295 161 I C 0.822 176.956 176.117 0.027 0.000 0.985 161 I CA -0.381 60.934 61.300 0.024 0.000 1.221 161 I CB 1.839 39.845 38.000 0.010 0.000 1.366 161 I HN 0.721 nan 8.210 nan 0.000 0.467 162 S N 4.510 120.165 115.700 -0.076 0.000 2.592 162 S HA -0.081 4.385 4.470 -0.006 0.000 0.256 162 S C 1.117 175.720 174.600 0.006 0.000 1.369 162 S CA -0.001 58.176 58.200 -0.039 0.000 0.984 162 S CB 0.519 63.530 63.200 -0.315 0.000 0.919 162 S HN 0.754 nan 8.310 nan 0.000 0.576 163 H N 1.951 121.016 119.070 -0.008 0.000 2.415 163 H HA -0.023 4.529 4.556 -0.006 0.000 0.297 163 H C 2.367 177.683 175.328 -0.020 0.000 1.048 163 H CA 1.645 57.699 56.048 0.011 0.000 1.365 163 H CB -0.051 29.735 29.762 0.039 0.000 1.421 163 H HN 0.861 nan 8.280 nan 0.000 0.533 164 R N 0.811 121.313 120.500 0.003 0.000 2.096 164 R HA -0.114 4.222 4.340 -0.006 0.000 0.235 164 R C 2.108 178.302 176.300 -0.176 0.000 1.127 164 R CA 1.788 57.850 56.100 -0.063 0.000 0.968 164 R CB -0.559 29.724 30.300 -0.028 0.000 0.861 164 R HN 0.338 nan 8.270 nan 0.000 0.440 165 E N 0.367 120.421 120.200 -0.244 0.000 2.204 165 E HA -0.171 4.176 4.350 -0.006 0.000 0.194 165 E C 1.275 177.582 176.600 -0.488 0.000 0.989 165 E CA 1.073 57.243 56.400 -0.383 0.000 0.824 165 E CB -0.005 29.441 29.700 -0.423 0.000 0.756 165 E HN 0.452 nan 8.360 nan 0.000 0.477 166 c N 0.551 118.976 118.600 -0.292 0.000 2.539 166 c HA 0.135 4.701 4.570 -0.006 0.000 0.268 166 c C 2.019 176.087 174.090 -0.036 0.000 1.395 166 c CA 0.229 56.478 56.329 -0.132 0.000 1.757 166 c CB -0.600 41.903 42.510 -0.012 0.000 1.851 166 c HN 0.436 nan 8.230 nan 0.000 0.545 167 Q N -0.066 119.651 119.800 -0.138 0.000 2.280 167 Q HA 0.098 4.434 4.340 -0.006 0.000 0.201 167 Q C 0.389 176.392 176.000 0.005 0.000 0.890 167 Q CA 0.063 55.836 55.803 -0.049 0.000 0.947 167 Q CB 0.262 28.933 28.738 -0.112 0.000 1.081 167 Q HN 0.661 nan 8.270 nan 0.000 0.502 168 Q N 0.928 120.719 119.800 -0.014 0.000 2.524 168 Q HA -0.001 4.336 4.340 -0.006 0.000 0.246 168 Q C -1.498 174.571 176.000 0.116 0.000 1.063 168 Q CA -0.992 54.835 55.803 0.040 0.000 0.945 168 Q CB 0.018 28.769 28.738 0.023 0.000 1.292 168 Q HN 0.077 nan 8.270 nan 0.000 0.518 169 P HA -0.184 nan 4.420 nan 0.000 0.215 169 P C 0.409 177.695 177.300 -0.023 0.000 1.153 169 P CA 1.699 64.821 63.100 0.036 0.000 0.853 169 P CB 0.097 31.812 31.700 0.025 0.000 0.788 170 H N -2.960 116.147 119.070 0.062 0.000 2.553 170 H HA 0.080 4.633 4.556 -0.006 0.000 0.269 170 H C 0.973 176.198 175.328 -0.171 0.000 1.011 170 H CA 0.675 56.705 56.048 -0.031 0.000 1.150 170 H CB -0.333 29.402 29.762 -0.044 0.000 1.339 170 H HN 0.233 nan 8.280 nan 0.000 0.604 171 Y N -2.082 118.153 120.300 -0.107 0.000 2.845 171 Y HA 0.111 4.657 4.550 -0.006 0.000 0.144 171 Y C 0.553 176.246 175.900 -0.345 0.000 0.890 171 Y CA -0.060 57.854 58.100 -0.309 0.000 1.725 171 Y CB 0.030 38.353 38.460 -0.229 0.000 1.172 171 Y HN -0.081 nan 8.280 nan 0.000 0.385 172 Y N 0.379 120.812 120.300 0.221 0.000 2.641 172 Y HA 0.423 4.970 4.550 -0.006 0.000 0.248 172 Y C 1.108 177.077 175.900 0.114 0.000 1.170 172 Y CA -0.423 57.778 58.100 0.170 0.000 1.201 172 Y CB 0.408 39.014 38.460 0.244 0.000 1.232 172 Y HN 0.518 nan 8.280 nan 0.000 0.537 173 G N 0.650 109.567 108.800 0.196 0.000 2.594 173 G HA2 -0.354 3.602 3.960 -0.006 0.000 0.297 173 G HA3 -0.354 3.602 3.960 -0.006 0.000 0.297 173 G C 1.257 176.224 174.900 0.112 0.000 1.273 173 G CA 0.642 45.812 45.100 0.116 0.000 0.974 173 G HN 0.247 nan 8.290 nan 0.000 0.552 174 S N 0.936 116.690 115.700 0.089 0.000 2.603 174 S HA 0.119 4.585 4.470 -0.006 0.000 0.220 174 S C 1.829 176.493 174.600 0.107 0.000 0.967 174 S CA 1.304 59.557 58.200 0.089 0.000 0.920 174 S CB 0.004 63.241 63.200 0.063 0.000 0.773 174 S HN 0.573 nan 8.310 nan 0.000 0.529 175 E N 0.763 121.036 120.200 0.122 0.000 2.153 175 E HA -0.055 4.291 4.350 -0.006 0.000 0.194 175 E C 0.683 177.390 176.600 0.178 0.000 0.988 175 E CA 0.573 57.028 56.400 0.092 0.000 0.811 175 E CB 0.078 29.809 29.700 0.052 0.000 0.746 175 E HN 0.236 nan 8.360 nan 0.000 0.466 176 V N 2.315 122.387 119.914 0.263 0.000 2.461 176 V HA 0.120 4.236 4.120 -0.006 0.000 0.275 176 V C 0.057 176.324 176.094 0.288 0.000 1.047 176 V CA -0.143 62.340 62.300 0.305 0.000 0.955 176 V CB 1.119 33.090 31.823 0.246 0.000 0.988 176 V HN 0.223 nan 8.190 nan 0.000 0.471 177 T N 1.802 116.549 114.554 0.322 0.000 2.952 177 T HA 0.308 4.655 4.350 -0.006 0.000 0.286 177 T C 1.255 176.122 174.700 0.278 0.000 1.024 177 T CA 0.153 62.433 62.100 0.301 0.000 1.029 177 T CB 1.355 70.331 68.868 0.181 0.000 1.094 177 T HN 0.891 nan 8.240 nan 0.000 0.515 178 T N -1.295 113.286 114.554 0.045 0.000 2.996 178 T HA -0.060 4.287 4.350 -0.006 0.000 0.271 178 T C 1.159 175.799 174.700 -0.101 0.000 1.126 178 T CA 0.820 62.810 62.100 -0.184 0.000 1.103 178 T CB -0.514 68.189 68.868 -0.275 0.000 0.870 178 T HN 0.726 nan 8.240 nan 0.000 0.528 179 K N 0.315 120.667 120.400 -0.080 0.000 2.437 179 K HA 0.369 4.685 4.320 -0.006 0.000 0.198 179 K C 0.158 176.828 176.600 0.117 0.000 1.024 179 K CA 0.062 56.275 56.287 -0.123 0.000 1.148 179 K CB 0.086 32.400 32.500 -0.310 0.000 0.860 179 K HN 0.474 nan 8.250 nan 0.000 0.515 180 M N 0.680 120.373 119.600 0.155 0.000 2.644 180 M HA 0.455 4.931 4.480 -0.006 0.000 0.304 180 M C -0.854 175.560 176.300 0.189 0.000 1.215 180 M CA -0.865 54.552 55.300 0.195 0.000 0.871 180 M CB 2.064 34.799 32.600 0.226 0.000 1.740 180 M HN -0.161 nan 8.290 nan 0.000 0.464 181 L N 0.295 121.625 121.223 0.179 0.000 2.341 181 L HA 0.719 5.055 4.340 -0.006 0.000 0.267 181 L C -1.300 175.682 176.870 0.186 0.000 1.009 181 L CA -0.854 54.088 54.840 0.171 0.000 0.819 181 L CB 2.439 44.577 42.059 0.132 0.000 1.323 181 L HN 0.753 nan 8.230 nan 0.000 0.425 182 c N 1.597 120.293 118.600 0.161 0.000 2.507 182 c HA 0.937 5.504 4.570 -0.006 0.000 0.319 182 c C 0.123 174.305 174.090 0.153 0.000 1.208 182 c CA -0.577 55.857 56.329 0.175 0.000 1.619 182 c CB 1.100 43.703 42.510 0.156 0.000 2.230 182 c HN 0.879 nan 8.230 nan 0.000 0.492 183 A N 1.829 124.772 122.820 0.204 0.000 2.539 183 A HA 1.045 5.361 4.320 -0.006 0.000 0.296 183 A C -0.898 176.748 177.584 0.103 0.000 1.073 183 A CA 0.031 52.124 52.037 0.095 0.000 0.700 183 A CB 1.527 20.497 19.000 -0.049 0.000 1.296 183 A HN 2.070 nan 8.150 nan 0.000 0.405 184 A N 0.688 123.499 122.820 -0.014 0.000 2.549 184 A HA 0.593 4.909 4.320 -0.006 0.000 0.291 184 A C -1.813 175.615 177.584 -0.259 0.000 1.034 184 A CA -0.383 51.587 52.037 -0.111 0.000 0.655 184 A CB 0.719 19.633 19.000 -0.143 0.000 1.299 184 A HN 1.035 nan 8.150 nan 0.000 0.427 185 D N 0.934 121.134 120.400 -0.333 0.000 2.317 185 D HA 0.471 5.107 4.640 -0.006 0.000 0.252 185 D C -1.671 174.225 176.300 -0.674 0.000 1.174 185 D CA -1.611 52.174 54.000 -0.359 0.000 0.866 185 D CB 1.288 41.944 40.800 -0.240 0.000 1.127 185 D HN 0.090 nan 8.370 nan 0.000 0.467 186 P HA -0.095 nan 4.420 nan 0.000 0.226 186 P C 0.612 177.594 177.300 -0.530 0.000 1.146 186 P CA 0.877 63.672 63.100 -0.508 0.000 0.773 186 P CB 0.291 31.857 31.700 -0.223 0.000 0.772 187 Q N -3.316 116.230 119.800 -0.423 0.000 2.247 187 Q HA 0.070 4.406 4.340 -0.006 0.000 0.211 187 Q C 0.003 175.996 176.000 -0.012 0.000 0.861 187 Q CA 0.032 55.746 55.803 -0.149 0.000 0.949 187 Q CB -0.018 28.689 28.738 -0.052 0.000 1.115 187 Q HN 0.330 nan 8.270 nan 0.000 0.507 188 W N 1.118 122.415 121.300 -0.006 0.000 5.121 188 W HA -0.256 4.400 4.660 -0.006 0.000 0.372 188 W C 0.882 177.393 176.519 -0.013 0.000 1.394 188 W CA 0.323 57.661 57.345 -0.013 0.000 0.885 188 W CB -1.634 27.811 29.460 -0.026 0.000 2.520 188 W HN 0.051 nan 8.180 nan 0.000 1.455 189 K N -1.259 119.190 120.400 0.081 0.000 2.370 189 K HA 0.202 4.518 4.320 -0.006 0.000 0.194 189 K C 0.985 177.600 176.600 0.025 0.000 1.070 189 K CA 0.929 57.250 56.287 0.057 0.000 0.998 189 K CB 0.758 33.275 32.500 0.029 0.000 0.911 189 K HN 0.135 nan 8.250 nan 0.000 0.533 190 T N 0.473 115.027 114.554 -0.000 0.000 2.907 190 T HA 0.504 4.850 4.350 -0.006 0.000 0.292 190 T C -1.917 172.780 174.700 -0.005 0.000 1.043 190 T CA -0.415 61.675 62.100 -0.018 0.000 1.003 190 T CB 1.595 70.438 68.868 -0.042 0.000 1.084 190 T HN 0.148 nan 8.240 nan 0.000 0.483 191 D N 0.458 120.855 120.400 -0.004 0.000 2.926 191 D HA 0.293 4.930 4.640 -0.006 0.000 0.282 191 D C -0.712 175.594 176.300 0.011 0.000 1.201 191 D CA -0.214 53.800 54.000 0.023 0.000 0.735 191 D CB 0.712 41.548 40.800 0.059 0.000 1.257 191 D HN 0.635 nan 8.370 nan 0.000 0.428 192 S N -0.081 115.640 115.700 0.035 0.000 2.655 192 S HA 0.757 5.223 4.470 -0.006 0.000 0.265 192 S C 0.110 174.703 174.600 -0.012 0.000 1.240 192 S CA -0.379 57.826 58.200 0.009 0.000 0.986 192 S CB 1.378 64.606 63.200 0.046 0.000 0.985 192 S HN 0.871 nan 8.310 nan 0.000 0.562 193 c N -0.520 118.059 118.600 -0.034 0.000 3.276 193 c HA 0.468 5.035 4.570 -0.006 0.000 0.370 193 c C -1.048 173.020 174.090 -0.036 0.000 1.624 193 c CA -0.556 55.756 56.329 -0.029 0.000 1.179 193 c CB 0.790 43.277 42.510 -0.038 0.000 1.909 193 c HN 1.065 nan 8.230 nan 0.000 0.434 194 Q N 0.397 120.188 119.800 -0.015 0.000 2.247 194 Q HA 0.405 4.741 4.340 -0.006 0.000 0.288 194 Q C 0.956 176.903 176.000 -0.088 0.000 1.079 194 Q CA 1.692 57.505 55.803 0.016 0.000 0.932 194 Q CB 0.179 28.967 28.738 0.083 0.000 1.133 194 Q HN 1.514 nan 8.270 nan 0.000 0.377 195 G N 3.823 112.623 108.800 0.000 0.000 2.316 195 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.203 195 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.203 195 G C 0.425 175.372 174.900 0.077 0.000 0.999 195 G CA 0.166 45.242 45.100 -0.041 0.000 0.649 195 G HN 0.718 nan 8.290 nan 0.000 0.489 196 D N 1.189 121.600 120.400 0.018 0.000 2.305 196 D HA 0.155 4.792 4.640 -0.006 0.000 0.206 196 D C 1.390 177.762 176.300 0.121 0.000 0.974 196 D CA 0.793 54.838 54.000 0.074 0.000 0.871 196 D CB 0.089 40.895 40.800 0.010 0.000 0.947 196 D HN 0.367 nan 8.370 nan 0.000 0.516 197 S N -0.388 115.372 115.700 0.101 0.000 2.558 197 S HA 0.184 4.650 4.470 -0.006 0.000 0.297 197 S C 1.611 176.230 174.600 0.031 0.000 1.283 197 S CA 0.908 59.161 58.200 0.088 0.000 1.044 197 S CB 0.680 63.986 63.200 0.177 0.000 0.789 197 S HN 0.496 nan 8.310 nan 0.000 0.500 198 G N 1.500 110.306 108.800 0.009 0.000 2.245 198 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.264 198 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.264 198 G C 0.442 175.401 174.900 0.098 0.000 0.985 198 G CA 0.181 45.285 45.100 0.005 0.000 0.625 198 G HN 1.179 nan 8.290 nan 0.000 0.536 199 G N 0.780 109.681 108.800 0.168 0.000 2.599 199 G HA2 0.591 4.547 3.960 -0.006 0.000 0.264 199 G HA3 0.591 4.547 3.960 -0.006 0.000 0.264 199 G C -1.742 173.317 174.900 0.264 0.000 1.200 199 G CA -0.264 44.995 45.100 0.266 0.000 0.896 199 G HN 0.352 nan 8.290 nan 0.000 0.536 200 P HA 0.184 nan 4.420 nan 0.000 0.276 200 P C -0.953 176.472 177.300 0.209 0.000 1.230 200 P CA -0.318 62.949 63.100 0.278 0.000 0.776 200 P CB 1.740 33.715 31.700 0.457 0.000 0.888 201 L N 5.193 126.476 121.223 0.100 0.000 2.366 201 L HA 0.315 4.651 4.340 -0.006 0.000 0.266 201 L C -1.022 175.814 176.870 -0.057 0.000 1.010 201 L CA -0.656 54.156 54.840 -0.046 0.000 0.879 201 L CB 1.146 43.026 42.059 -0.298 0.000 1.228 201 L HN 0.032 nan 8.230 nan 0.000 0.439 202 V N 4.195 124.103 119.914 -0.010 0.000 2.407 202 V HA 0.409 4.525 4.120 -0.006 0.000 0.278 202 V C -0.162 175.897 176.094 -0.058 0.000 1.037 202 V CA -0.348 61.920 62.300 -0.052 0.000 0.900 202 V CB 1.191 33.006 31.823 -0.013 0.000 0.983 202 V HN 0.832 nan 8.190 nan 0.000 0.459 203 c N 3.293 121.843 118.600 -0.083 0.000 2.417 203 c HA 0.468 5.034 4.570 -0.006 0.000 0.324 203 c C 0.871 174.924 174.090 -0.062 0.000 1.240 203 c CA -0.631 55.657 56.329 -0.067 0.000 1.632 203 c CB 1.378 43.846 42.510 -0.071 0.000 2.241 203 c HN 0.831 nan 8.230 nan 0.000 0.499 204 S N 2.662 118.336 115.700 -0.043 0.000 2.494 204 S HA 0.342 4.808 4.470 -0.006 0.000 0.312 204 S C -0.514 174.063 174.600 -0.038 0.000 1.121 204 S CA -0.384 57.793 58.200 -0.038 0.000 1.068 204 S CB -0.572 62.616 63.200 -0.020 0.000 1.141 204 S HN 0.562 nan 8.310 nan 0.000 0.527 205 L N 5.778 126.975 121.223 -0.043 0.000 2.257 205 L HA 0.410 4.746 4.340 -0.006 0.000 0.290 205 L C 0.512 177.364 176.870 -0.030 0.000 1.044 205 L CA 0.655 55.473 54.840 -0.037 0.000 0.810 205 L CB 0.451 42.488 42.059 -0.037 0.000 1.193 205 L HN 0.823 nan 8.230 nan 0.000 0.425 206 Q N 4.483 124.267 119.800 -0.026 0.000 2.435 206 Q HA -0.245 4.091 4.340 -0.006 0.000 0.312 206 Q C 1.082 177.071 176.000 -0.018 0.000 1.333 206 Q CA 0.843 56.634 55.803 -0.021 0.000 0.883 206 Q CB -1.666 27.062 28.738 -0.017 0.000 1.170 206 Q HN 1.281 nan 8.270 nan 0.000 0.443 207 G N -0.581 108.208 108.800 -0.018 0.000 2.420 207 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.221 207 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.221 207 G C 0.096 174.987 174.900 -0.016 0.000 1.117 207 G CA 0.140 45.232 45.100 -0.014 0.000 0.657 207 G HN 0.421 nan 8.290 nan 0.000 0.512 208 R N 1.813 122.298 120.500 -0.025 0.000 2.312 208 R HA 0.683 5.019 4.340 -0.006 0.000 0.311 208 R C 0.816 177.081 176.300 -0.058 0.000 1.004 208 R CA -0.852 55.227 56.100 -0.035 0.000 0.902 208 R CB 0.187 30.465 30.300 -0.037 0.000 1.073 208 R HN 0.181 nan 8.270 nan 0.000 0.457 209 M N 3.948 123.505 119.600 -0.072 0.000 2.327 209 M HA 0.066 4.543 4.480 -0.006 0.000 0.353 209 M C -0.417 175.772 176.300 -0.184 0.000 1.539 209 M CA 0.976 56.202 55.300 -0.124 0.000 1.039 209 M CB 0.089 32.597 32.600 -0.153 0.000 1.967 209 M HN 0.626 nan 8.290 nan 0.000 0.459 210 T N 4.038 118.493 114.554 -0.164 0.000 2.856 210 T HA 0.485 4.832 4.350 -0.006 0.000 0.283 210 T C -0.462 174.130 174.700 -0.180 0.000 1.008 210 T CA -0.724 61.281 62.100 -0.159 0.000 0.997 210 T CB 1.991 70.802 68.868 -0.095 0.000 0.992 210 T HN 0.544 nan 8.240 nan 0.000 0.454 211 L N 3.335 124.451 121.223 -0.179 0.000 2.334 211 L HA 0.361 4.698 4.340 -0.006 0.000 0.286 211 L C 1.025 177.853 176.870 -0.070 0.000 1.108 211 L CA 0.615 55.368 54.840 -0.145 0.000 0.875 211 L CB -0.188 41.786 42.059 -0.141 0.000 1.246 211 L HN 0.731 nan 8.230 nan 0.000 0.439 212 T N 2.391 116.907 114.554 -0.063 0.000 3.039 212 T HA 0.346 4.692 4.350 -0.006 0.000 0.250 212 T C 0.636 175.335 174.700 -0.002 0.000 1.052 212 T CA 0.555 62.636 62.100 -0.032 0.000 1.125 212 T CB 0.251 69.089 68.868 -0.051 0.000 0.908 212 T HN 0.648 nan 8.240 nan 0.000 0.473 213 G N 0.227 109.017 108.800 -0.018 0.000 2.574 213 G HA2 0.716 4.672 3.960 -0.006 0.000 0.299 213 G HA3 0.716 4.672 3.960 -0.006 0.000 0.299 213 G C -1.565 173.430 174.900 0.159 0.000 1.298 213 G CA -0.697 44.442 45.100 0.065 0.000 0.952 213 G HN 0.280 nan 8.290 nan 0.000 0.477 214 I N 1.067 121.785 120.570 0.246 0.000 2.436 214 I HA 0.212 4.379 4.170 -0.006 0.000 0.289 214 I C 0.010 176.278 176.117 0.253 0.000 1.010 214 I CA -0.979 60.447 61.300 0.208 0.000 1.098 214 I CB 2.285 40.337 38.000 0.086 0.000 1.266 214 I HN 0.102 nan 8.210 nan 0.000 0.434 215 V N 5.552 125.600 119.914 0.223 0.000 2.557 215 V HA -0.034 4.082 4.120 -0.006 0.000 0.301 215 V C 0.791 176.872 176.094 -0.022 0.000 1.026 215 V CA 0.860 63.139 62.300 -0.035 0.000 1.137 215 V CB 0.883 32.728 31.823 0.038 0.000 0.917 215 V HN 0.975 nan 8.190 nan 0.000 0.484 216 S N 4.961 120.582 115.700 -0.131 0.000 3.627 216 S HA 0.357 4.824 4.470 -0.006 0.000 0.190 216 S C -0.081 174.571 174.600 0.087 0.000 0.880 216 S CA -0.065 58.192 58.200 0.095 0.000 0.894 216 S CB 0.541 63.845 63.200 0.174 0.000 1.095 216 S HN 0.852 nan 8.310 nan 0.000 0.655 217 W N 0.614 121.825 121.300 -0.148 0.000 3.039 217 W HA 0.716 5.372 4.660 -0.007 0.000 0.354 217 W C -0.462 175.972 176.519 -0.141 0.000 1.206 217 W CA -0.595 56.686 57.345 -0.107 0.000 1.134 217 W CB 0.433 29.926 29.460 0.056 0.000 1.493 217 W HN 0.761 nan 8.180 nan 0.000 0.591 218 G N 1.104 110.002 108.800 0.164 0.000 2.402 218 G HA2 0.343 4.300 3.960 -0.006 0.000 0.301 218 G HA3 0.343 4.300 3.960 -0.006 0.000 0.301 218 G C -2.178 172.861 174.900 0.231 0.000 1.615 218 G CA -1.329 43.788 45.100 0.029 0.000 0.889 218 G HN 0.621 nan 8.290 nan 0.000 0.647 219 R N 1.161 121.850 120.500 0.316 0.000 2.272 219 R HA 0.580 4.916 4.340 -0.006 0.000 0.334 219 R C 1.206 177.591 176.300 0.141 0.000 1.117 219 R CA 1.546 57.794 56.100 0.247 0.000 0.966 219 R CB -0.217 30.266 30.300 0.305 0.000 1.049 219 R HN 2.419 nan 8.270 nan 0.000 0.477 220 G N 2.371 111.234 108.800 0.105 0.000 2.553 220 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.242 220 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.242 220 G C -1.000 173.942 174.900 0.069 0.000 1.277 220 G CA -0.191 44.952 45.100 0.071 0.000 0.910 220 G HN 0.791 nan 8.290 nan 0.000 0.576 221 c N -0.151 118.485 118.600 0.059 0.000 2.599 221 c HA 0.829 5.395 4.570 -0.006 0.000 0.354 221 c C 0.984 175.118 174.090 0.073 0.000 1.092 221 c CA 0.821 57.185 56.329 0.059 0.000 1.280 221 c CB 0.281 42.813 42.510 0.037 0.000 1.829 221 c HN 2.694 nan 8.230 nan 0.000 0.454 222 A N 3.101 125.989 122.820 0.114 0.000 2.872 222 A HA -0.186 4.130 4.320 -0.006 0.000 0.273 222 A C -0.097 177.597 177.584 0.184 0.000 1.442 222 A CA 0.789 52.927 52.037 0.169 0.000 0.801 222 A CB -2.048 17.019 19.000 0.113 0.000 1.031 222 A HN 0.839 nan 8.150 nan 0.000 0.582 223 L N -0.336 120.955 121.223 0.113 0.000 2.357 223 L HA 0.341 4.677 4.340 -0.006 0.000 0.273 223 L C 0.982 177.673 176.870 -0.299 0.000 1.080 223 L CA -0.604 54.207 54.840 -0.048 0.000 0.803 223 L CB 1.142 43.156 42.059 -0.076 0.000 1.174 223 L HN 0.442 nan 8.230 nan 0.000 0.443 224 K N 2.775 122.806 120.400 -0.615 0.000 2.511 224 K HA -0.103 4.213 4.320 -0.006 0.000 0.280 224 K C -0.008 175.716 176.600 -1.461 0.000 1.008 224 K CA 0.235 55.648 56.287 -1.456 0.000 1.050 224 K CB 0.210 32.166 32.500 -0.906 0.000 0.889 224 K HN 0.648 nan 8.250 nan 0.000 0.484 225 D N 2.140 121.136 120.400 -2.339 0.000 3.039 225 D HA -0.165 4.471 4.640 -0.006 0.000 0.222 225 D C -0.779 174.843 176.300 -1.131 0.000 1.179 225 D CA 1.099 54.147 54.000 -1.587 0.000 0.880 225 D CB -0.246 39.807 40.800 -1.245 0.000 1.115 225 D HN 0.495 nan 8.370 nan 0.000 0.416 226 K N 0.061 120.067 120.400 -0.657 0.000 2.606 226 K HA 0.368 4.684 4.320 -0.006 0.000 0.196 226 K C -2.402 174.262 176.600 0.107 0.000 1.048 226 K CA -1.524 54.574 56.287 -0.315 0.000 1.017 226 K CB 1.560 33.966 32.500 -0.157 0.000 1.413 226 K HN 0.072 nan 8.250 nan 0.000 0.568 227 P HA 0.009 nan 4.420 nan 0.000 0.273 227 P C 0.350 177.785 177.300 0.223 0.000 1.258 227 P CA -0.181 63.105 63.100 0.309 0.000 0.802 227 P CB 0.606 32.494 31.700 0.314 0.000 1.040 228 G N -0.790 108.087 108.800 0.128 0.000 2.356 228 G HA2 0.513 4.469 3.960 -0.006 0.000 0.322 228 G HA3 0.513 4.469 3.960 -0.006 0.000 0.322 228 G C -1.054 173.705 174.900 -0.235 0.000 1.125 228 G CA -0.358 44.683 45.100 -0.099 0.000 0.885 228 G HN 0.293 nan 8.290 nan 0.000 0.467 229 V N 2.104 121.612 119.914 -0.677 0.000 2.472 229 V HA 0.511 4.627 4.120 -0.006 0.000 0.290 229 V C -0.757 174.947 176.094 -0.650 0.000 1.037 229 V CA -0.585 61.310 62.300 -0.676 0.000 0.908 229 V CB 0.842 31.789 31.823 -1.459 0.000 0.985 229 V HN 0.679 nan 8.190 nan 0.000 0.454 230 Y N 0.496 120.711 120.300 -0.143 0.000 2.598 230 Y HA 0.494 5.040 4.550 -0.007 0.000 0.340 230 Y C 0.720 176.634 175.900 0.022 0.000 1.038 230 Y CA -0.947 57.133 58.100 -0.034 0.000 1.100 230 Y CB 1.845 40.299 38.460 -0.010 0.000 1.281 230 Y HN 0.472 nan 8.280 nan 0.000 0.488 231 T N 2.198 116.860 114.554 0.181 0.000 2.761 231 T HA 0.176 4.523 4.350 -0.006 0.000 0.296 231 T C 0.088 174.881 174.700 0.155 0.000 0.934 231 T CA -0.589 61.579 62.100 0.113 0.000 1.091 231 T CB 0.078 68.914 68.868 -0.054 0.000 0.896 231 T HN 0.391 nan 8.240 nan 0.000 0.515 232 R N 4.258 124.898 120.500 0.234 0.000 2.609 232 R HA 0.172 4.508 4.340 -0.006 0.000 0.271 232 R C 1.148 177.642 176.300 0.324 0.000 1.403 232 R CA -0.238 56.002 56.100 0.233 0.000 1.138 232 R CB -0.522 29.896 30.300 0.198 0.000 1.142 232 R HN 0.537 nan 8.270 nan 0.000 0.559 233 V N 2.521 122.559 119.914 0.207 0.000 2.250 233 V HA -0.404 3.712 4.120 -0.006 0.000 0.253 233 V C 2.376 178.607 176.094 0.227 0.000 1.065 233 V CA 2.391 64.815 62.300 0.206 0.000 1.039 233 V CB -0.801 31.079 31.823 0.096 0.000 0.647 233 V HN 0.925 nan 8.190 nan 0.000 0.446 234 S N 0.162 115.936 115.700 0.124 0.000 2.400 234 S HA -0.423 4.044 4.470 -0.006 0.000 0.234 234 S C 1.914 176.508 174.600 -0.010 0.000 1.049 234 S CA 2.393 60.612 58.200 0.030 0.000 1.039 234 S CB -0.923 62.267 63.200 -0.017 0.000 0.856 234 S HN 0.826 nan 8.310 nan 0.000 0.465 235 H N 1.048 120.092 119.070 -0.044 0.000 2.387 235 H HA 0.058 4.612 4.556 -0.004 0.000 0.299 235 H C 1.083 176.247 175.328 -0.273 0.000 1.090 235 H CA 1.746 57.657 56.048 -0.228 0.000 1.332 235 H CB -0.457 29.090 29.762 -0.359 0.000 1.386 235 H HN 0.538 nan 8.280 nan 0.000 0.516 236 F N 0.025 119.945 119.950 -0.050 0.000 2.773 236 F HA 0.123 4.646 4.527 -0.007 0.000 0.304 236 F C 1.721 177.576 175.800 0.093 0.000 1.129 236 F CA -0.058 57.938 58.000 -0.007 0.000 1.378 236 F CB -0.214 38.810 39.000 0.039 0.000 1.095 236 F HN 0.121 nan 8.300 nan 0.000 0.565 237 L N 0.648 121.944 121.223 0.122 0.000 2.021 237 L HA -0.221 4.116 4.340 -0.006 0.000 0.215 237 L C -0.215 176.705 176.870 0.082 0.000 1.074 237 L CA 1.792 56.680 54.840 0.080 0.000 0.760 237 L CB -2.027 40.027 42.059 -0.008 0.000 0.889 237 L HN 0.096 nan 8.230 nan 0.000 0.433 238 P HA -0.208 nan 4.420 nan 0.000 0.219 238 P C 1.114 178.512 177.300 0.162 0.000 1.146 238 P CA 1.223 64.360 63.100 0.062 0.000 0.808 238 P CB -0.060 31.651 31.700 0.018 0.000 0.779 239 W N 0.176 121.519 121.300 0.072 0.000 2.407 239 W HA -0.054 4.604 4.660 -0.004 0.000 0.305 239 W C 1.940 178.545 176.519 0.145 0.000 1.196 239 W CA 1.110 58.557 57.345 0.171 0.000 1.311 239 W CB -0.804 28.809 29.460 0.256 0.000 1.135 239 W HN -0.232 nan 8.180 nan 0.000 0.514 240 I N 0.622 121.269 120.570 0.128 0.000 2.163 240 I HA -0.346 3.820 4.170 -0.006 0.000 0.243 240 I C 2.761 178.718 176.117 -0.266 0.000 1.085 240 I CA 1.951 63.141 61.300 -0.183 0.000 1.347 240 I CB -0.780 37.233 38.000 0.022 0.000 1.044 240 I HN 0.017 nan 8.210 nan 0.000 0.408 241 R N 1.278 121.699 120.500 -0.133 0.000 2.082 241 R HA -0.209 4.127 4.340 -0.006 0.000 0.234 241 R C 2.499 178.689 176.300 -0.184 0.000 1.136 241 R CA 2.447 58.458 56.100 -0.149 0.000 0.935 241 R CB -0.346 29.908 30.300 -0.076 0.000 0.842 241 R HN 0.448 nan 8.270 nan 0.000 0.430 242 S N -0.621 114.996 115.700 -0.137 0.000 2.474 242 S HA -0.114 4.353 4.470 -0.006 0.000 0.235 242 S C 1.418 175.818 174.600 -0.333 0.000 0.997 242 S CA 0.787 58.881 58.200 -0.177 0.000 0.949 242 S CB -0.301 62.838 63.200 -0.102 0.000 0.766 242 S HN 0.491 nan 8.310 nan 0.000 0.517 243 H N 1.689 120.489 119.070 -0.450 0.000 2.529 243 H HA 0.247 4.800 4.556 -0.005 0.000 0.277 243 H C 0.702 175.648 175.328 -0.636 0.000 1.004 243 H CA 0.908 56.625 56.048 -0.552 0.000 1.167 243 H CB 0.383 29.589 29.762 -0.927 0.000 1.445 243 H HN 0.676 nan 8.280 nan 0.000 0.554 244 T N 0.000 114.214 114.554 -0.567 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 244 T CA 0.000 61.592 62.100 -0.847 0.000 1.349 244 T CB 0.000 68.171 68.868 -1.162 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658