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 3euw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTLRIALFGA GRIGHVHAAN IAANPDLELV VIADPFIEGA QRLAEANGAE DATA SEQUENCE AVASPDEVFA RDDIDGIVIG SPTSTHVDLI TRAVERGIPA LCEKPIDLDI DATA SEQUENCE EXVRACKEKI GDGASKVXLG FNRRFDPSFA AINARVANQE IGNLEQLVII DATA SEQUENCE SRDPAPAPKD YIAGSGGIFR DXTIHDLDXA RFFVPNIVEV TATGANVFSQ DATA SEQUENCE EIAEFNDYDQ VIVTLRGSKG ELINIVNSRH CSYGYDQRLE AFGSKGXLAA DATA SEQUENCE DNIRPTTVRK HNAESTEQAD PIFNFFLERY DAAYKAELAT FAQGIRDGQG DATA SEQUENCE FSPNFEDGVI ALELANACLE SAQTGRTVTL NPA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 T N 5.522 120.067 114.554 -0.015 0.000 2.829 2 T HA 0.354 4.735 4.350 0.052 0.000 0.293 2 T C 0.399 175.085 174.700 -0.024 0.000 0.970 2 T CA 0.063 62.153 62.100 -0.018 0.000 1.168 2 T CB -0.376 68.483 68.868 -0.016 0.000 0.911 2 T HN 0.494 nan 8.240 nan 0.000 0.535 3 L N 5.618 126.823 121.223 -0.030 0.000 2.426 3 L HA 0.410 4.782 4.340 0.052 0.000 0.271 3 L C 1.192 178.041 176.870 -0.036 0.000 1.169 3 L CA -0.450 54.366 54.840 -0.039 0.000 0.836 3 L CB 0.437 42.459 42.059 -0.061 0.000 1.112 3 L HN 0.533 nan 8.230 nan 0.000 0.465 4 R N 3.275 123.754 120.500 -0.035 0.000 2.265 4 R HA 0.550 4.921 4.340 0.052 0.000 0.319 4 R C -0.787 175.491 176.300 -0.036 0.000 1.006 4 R CA -0.617 55.462 56.100 -0.036 0.000 0.880 4 R CB 1.231 31.510 30.300 -0.036 0.000 1.077 4 R HN 0.392 nan 8.270 nan 0.000 0.454 5 I N 1.898 122.445 120.570 -0.038 0.000 2.530 5 I HA 0.448 4.649 4.170 0.052 0.000 0.297 5 I C 0.077 176.146 176.117 -0.081 0.000 1.011 5 I CA -0.951 60.331 61.300 -0.030 0.000 1.107 5 I CB 1.760 39.761 38.000 0.003 0.000 1.285 5 I HN 0.619 nan 8.210 nan 0.000 0.436 6 A N 6.111 128.866 122.820 -0.108 0.000 2.318 6 A HA 0.724 5.076 4.320 0.052 0.000 0.324 6 A C -1.050 176.388 177.584 -0.244 0.000 1.170 6 A CA -0.499 51.398 52.037 -0.233 0.000 0.810 6 A CB 1.269 20.073 19.000 -0.326 0.000 1.198 6 A HN 0.595 nan 8.150 nan 0.000 0.484 7 L N 2.598 123.643 121.223 -0.298 0.000 2.305 7 L HA 0.772 5.143 4.340 0.052 0.000 0.284 7 L C -1.658 175.024 176.870 -0.313 0.000 1.013 7 L CA -0.326 54.385 54.840 -0.215 0.000 0.819 7 L CB 0.617 42.604 42.059 -0.120 0.000 1.227 7 L HN 0.515 nan 8.230 nan 0.000 0.417 8 F N 4.309 124.229 119.950 -0.050 0.000 2.405 8 F HA 0.737 5.295 4.527 0.052 0.000 0.355 8 F C 0.932 176.743 175.800 0.017 0.000 1.121 8 F CA 0.028 58.018 58.000 -0.018 0.000 1.112 8 F CB 1.535 40.530 39.000 -0.009 0.000 1.126 8 F HN 0.757 nan 8.300 nan 0.000 0.481 9 G N 2.102 111.020 108.800 0.195 0.000 3.367 9 G HA2 0.283 4.275 3.960 0.052 0.000 0.686 9 G HA3 0.283 4.275 3.960 0.052 0.000 0.686 9 G C -0.311 174.658 174.900 0.115 0.000 1.146 9 G CA -0.505 44.694 45.100 0.165 0.000 0.913 9 G HN 1.114 nan 8.290 nan 0.000 0.554 10 A N 1.623 124.524 122.820 0.134 0.000 2.535 10 A HA 0.763 5.114 4.320 0.052 0.000 0.273 10 A C 1.603 179.350 177.584 0.271 0.000 1.267 10 A CA 1.308 53.420 52.037 0.126 0.000 0.940 10 A CB -0.053 19.013 19.000 0.110 0.000 1.101 10 A HN 2.091 nan 8.150 nan 0.000 0.521 11 G N -0.340 108.594 108.800 0.225 0.000 2.514 11 G HA2 0.251 4.243 3.960 0.052 0.000 0.245 11 G HA3 0.251 4.243 3.960 0.052 0.000 0.245 11 G C 0.979 175.993 174.900 0.190 0.000 1.488 11 G CA 0.041 45.252 45.100 0.185 0.000 1.063 11 G HN 0.280 nan 8.290 nan 0.000 0.557 12 R N -1.143 119.389 120.500 0.053 0.000 2.070 12 R HA -0.052 4.319 4.340 0.052 0.000 0.232 12 R C 2.501 178.822 176.300 0.034 0.000 1.138 12 R CA 1.584 57.679 56.100 -0.008 0.000 0.936 12 R CB -0.934 29.373 30.300 0.011 0.000 0.839 12 R HN 0.406 nan 8.270 nan 0.000 0.429 13 I N 0.181 120.784 120.570 0.055 0.000 2.286 13 I HA -0.071 4.130 4.170 0.052 0.000 0.248 13 I C 1.922 177.994 176.117 -0.076 0.000 1.115 13 I CA 1.929 63.192 61.300 -0.060 0.000 1.392 13 I CB -0.830 37.164 38.000 -0.010 0.000 1.065 13 I HN 0.321 nan 8.210 nan 0.000 0.418 14 G N -1.149 107.698 108.800 0.079 0.000 2.422 14 G HA2 -0.312 3.680 3.960 0.052 0.000 0.218 14 G HA3 -0.312 3.680 3.960 0.052 0.000 0.218 14 G C 1.500 176.424 174.900 0.040 0.000 1.146 14 G CA 1.163 46.323 45.100 0.100 0.000 0.769 14 G HN 0.483 nan 8.290 nan 0.000 0.547 15 H N -0.464 118.577 119.070 -0.049 0.000 2.387 15 H HA 0.012 4.600 4.556 0.053 0.000 0.299 15 H C 2.716 177.983 175.328 -0.103 0.000 1.090 15 H CA 1.189 57.198 56.048 -0.065 0.000 1.332 15 H CB -0.043 29.675 29.762 -0.072 0.000 1.386 15 H HN 0.225 nan 8.280 nan 0.000 0.516 16 V N 0.225 120.094 119.914 -0.075 0.000 2.307 16 V HA -0.251 3.900 4.120 0.052 0.000 0.245 16 V C 2.243 178.236 176.094 -0.168 0.000 1.045 16 V CA 1.842 64.020 62.300 -0.202 0.000 1.024 16 V CB -0.410 31.141 31.823 -0.453 0.000 0.651 16 V HN 0.580 nan 8.190 nan 0.000 0.449 17 H N 0.398 119.407 119.070 -0.102 0.000 2.353 17 H HA -0.081 4.507 4.556 0.053 0.000 0.300 17 H C 2.385 177.681 175.328 -0.054 0.000 1.090 17 H CA 1.701 57.706 56.048 -0.071 0.000 1.327 17 H CB -0.636 29.082 29.762 -0.073 0.000 1.383 17 H HN 0.450 nan 8.280 nan 0.000 0.508 18 A N 1.392 124.242 122.820 0.050 0.000 1.851 18 A HA -0.177 4.174 4.320 0.052 0.000 0.216 18 A C 2.760 180.334 177.584 -0.017 0.000 1.195 18 A CA 2.358 54.385 52.037 -0.017 0.000 0.622 18 A CB -1.125 17.817 19.000 -0.096 0.000 0.831 18 A HN 0.450 nan 8.150 nan 0.000 0.444 19 A N -0.104 122.702 122.820 -0.023 0.000 1.940 19 A HA -0.225 4.126 4.320 0.052 0.000 0.219 19 A C 1.892 179.479 177.584 0.005 0.000 1.176 19 A CA 1.985 54.013 52.037 -0.015 0.000 0.631 19 A CB -0.667 18.324 19.000 -0.015 0.000 0.814 19 A HN 0.582 nan 8.150 nan 0.000 0.446 20 N N -0.177 118.536 118.700 0.022 0.000 2.270 20 N HA -0.008 4.763 4.740 0.052 0.000 0.181 20 N C 1.579 177.116 175.510 0.046 0.000 1.016 20 N CA 1.139 54.216 53.050 0.046 0.000 0.870 20 N CB -0.383 38.154 38.487 0.082 0.000 0.979 20 N HN 0.573 nan 8.380 nan 0.000 0.431 21 I N 1.041 121.637 120.570 0.042 0.000 2.202 21 I HA -0.218 3.984 4.170 0.052 0.000 0.242 21 I C 2.297 178.421 176.117 0.012 0.000 1.091 21 I CA 0.876 62.194 61.300 0.030 0.000 1.368 21 I CB -0.257 37.754 38.000 0.019 0.000 1.058 21 I HN 0.046 nan 8.210 nan 0.000 0.410 22 A N 0.861 123.681 122.820 0.001 0.000 1.851 22 A HA -0.244 4.107 4.320 0.052 0.000 0.216 22 A C 2.561 180.145 177.584 0.001 0.000 1.195 22 A CA 2.168 54.201 52.037 -0.006 0.000 0.622 22 A CB -1.108 17.884 19.000 -0.014 0.000 0.831 22 A HN 0.430 nan 8.150 nan 0.000 0.444 23 A N 0.018 122.842 122.820 0.008 0.000 1.917 23 A HA -0.176 4.175 4.320 0.052 0.000 0.219 23 A C 1.454 179.048 177.584 0.016 0.000 1.182 23 A CA 1.317 53.361 52.037 0.012 0.000 0.633 23 A CB -0.772 18.238 19.000 0.018 0.000 0.819 23 A HN 0.586 nan 8.150 nan 0.000 0.448 24 N N 0.660 119.373 118.700 0.021 0.000 2.447 24 N HA 0.024 4.795 4.740 0.052 0.000 0.263 24 N C -1.559 173.959 175.510 0.012 0.000 1.226 24 N CA -0.969 52.094 53.050 0.022 0.000 0.906 24 N CB 1.152 39.657 38.487 0.029 0.000 1.060 24 N HN 0.180 nan 8.380 nan 0.000 0.468 25 P HA -0.043 nan 4.420 nan 0.000 0.221 25 P C 0.024 177.325 177.300 0.002 0.000 1.150 25 P CA 0.973 64.076 63.100 0.006 0.000 0.800 25 P CB 0.484 32.189 31.700 0.008 0.000 0.787 26 D N -0.412 119.989 120.400 0.002 0.000 2.340 26 D HA 0.153 4.825 4.640 0.052 0.000 0.220 26 D C 0.947 177.241 176.300 -0.011 0.000 1.039 26 D CA 0.479 54.476 54.000 -0.005 0.000 0.866 26 D CB 0.478 41.276 40.800 -0.004 0.000 0.913 26 D HN 0.287 nan 8.370 nan 0.000 0.523 27 L N -0.078 121.141 121.223 -0.006 0.000 2.301 27 L HA 0.508 4.880 4.340 0.052 0.000 0.264 27 L C -0.172 176.691 176.870 -0.011 0.000 1.016 27 L CA -0.799 54.036 54.840 -0.009 0.000 0.821 27 L CB 2.710 44.771 42.059 0.003 0.000 1.346 27 L HN -0.284 nan 8.230 nan 0.000 0.429 28 E N 1.390 121.579 120.200 -0.018 0.000 2.291 28 E HA 0.319 4.700 4.350 0.052 0.000 0.276 28 E C -1.905 174.675 176.600 -0.033 0.000 0.896 28 E CA -0.799 55.587 56.400 -0.024 0.000 0.774 28 E CB 2.642 32.327 29.700 -0.026 0.000 1.227 28 E HN 0.392 nan 8.360 nan 0.000 0.413 29 L N 6.276 127.475 121.223 -0.039 0.000 2.278 29 L HA 0.231 4.602 4.340 0.052 0.000 0.287 29 L C 0.430 177.260 176.870 -0.068 0.000 1.072 29 L CA 0.222 55.029 54.840 -0.056 0.000 0.819 29 L CB 1.257 43.281 42.059 -0.058 0.000 1.176 29 L HN 0.576 nan 8.230 nan 0.000 0.435 30 V N 3.453 123.318 119.914 -0.081 0.000 3.431 30 V HA 0.382 4.533 4.120 0.052 0.000 0.253 30 V C 0.347 176.377 176.094 -0.107 0.000 1.184 30 V CA 0.610 62.860 62.300 -0.083 0.000 1.104 30 V CB 0.434 32.211 31.823 -0.075 0.000 0.799 30 V HN 0.492 nan 8.190 nan 0.000 0.462 31 V N 0.437 120.266 119.914 -0.142 0.000 2.924 31 V HA 0.581 4.732 4.120 0.052 0.000 0.300 31 V C -1.726 174.229 176.094 -0.230 0.000 1.227 31 V CA -0.619 61.576 62.300 -0.176 0.000 0.954 31 V CB 2.342 34.048 31.823 -0.196 0.000 1.055 31 V HN 0.319 nan 8.190 nan 0.000 0.429 32 I N 5.422 125.866 120.570 -0.210 0.000 2.474 32 I HA 0.840 5.041 4.170 0.052 0.000 0.294 32 I C 0.111 176.094 176.117 -0.223 0.000 1.005 32 I CA -0.673 60.495 61.300 -0.221 0.000 1.113 32 I CB 2.019 39.928 38.000 -0.151 0.000 1.289 32 I HN 0.808 nan 8.210 nan 0.000 0.436 33 A N 4.981 127.639 122.820 -0.270 0.000 2.343 33 A HA 0.741 5.092 4.320 0.052 0.000 0.316 33 A C -1.190 176.417 177.584 0.038 0.000 1.104 33 A CA -0.357 51.592 52.037 -0.147 0.000 0.768 33 A CB 1.307 20.152 19.000 -0.258 0.000 1.213 33 A HN 0.729 nan 8.150 nan 0.000 0.456 34 D N 3.116 123.558 120.400 0.070 0.000 2.878 34 D HA 0.249 4.920 4.640 0.052 0.000 0.211 34 D C -2.293 174.078 176.300 0.119 0.000 1.271 34 D CA -0.867 53.210 54.000 0.129 0.000 0.845 34 D CB 2.454 43.335 40.800 0.135 0.000 1.679 34 D HN 0.201 nan 8.370 nan 0.000 0.536 35 P HA -0.125 nan 4.420 nan 0.000 0.217 35 P C 0.884 178.279 177.300 0.158 0.000 1.148 35 P CA 0.492 63.670 63.100 0.130 0.000 0.828 35 P CB 0.019 31.797 31.700 0.130 0.000 0.783 36 F N 1.764 121.739 119.950 0.041 0.000 2.619 36 F HA 0.120 4.679 4.527 0.054 0.000 0.350 36 F C 1.478 177.294 175.800 0.027 0.000 1.259 36 F CA -1.081 56.939 58.000 0.033 0.000 1.204 36 F CB -0.615 38.407 39.000 0.037 0.000 1.556 36 F HN -0.269 nan 8.300 nan 0.000 0.650 37 I N 2.702 123.124 120.570 -0.246 0.000 2.248 37 I HA -0.275 3.926 4.170 0.052 0.000 0.248 37 I C 1.820 177.674 176.117 -0.438 0.000 1.107 37 I CA 1.416 62.556 61.300 -0.267 0.000 1.373 37 I CB -0.466 37.440 38.000 -0.158 0.000 1.055 37 I HN 0.498 nan 8.210 nan 0.000 0.418 38 E N 0.260 119.987 120.200 -0.788 0.000 2.085 38 E HA -0.161 4.221 4.350 0.052 0.000 0.194 38 E C 2.218 178.513 176.600 -0.508 0.000 0.994 38 E CA 1.387 57.389 56.400 -0.662 0.000 0.801 38 E CB -0.768 28.500 29.700 -0.720 0.000 0.743 38 E HN 0.559 nan 8.360 nan 0.000 0.453 39 G N 0.291 108.679 108.800 -0.687 0.000 2.402 39 G HA2 -0.174 3.817 3.960 0.052 0.000 0.216 39 G HA3 -0.174 3.817 3.960 0.052 0.000 0.216 39 G C 1.670 176.555 174.900 -0.026 0.000 1.162 39 G CA 0.855 45.952 45.100 -0.006 0.000 0.777 39 G HN 0.397 nan 8.290 nan 0.000 0.539 40 A N 0.559 123.328 122.820 -0.085 0.000 1.902 40 A HA -0.088 4.263 4.320 0.052 0.000 0.217 40 A C 2.336 179.858 177.584 -0.104 0.000 1.181 40 A CA 1.950 53.940 52.037 -0.078 0.000 0.623 40 A CB -0.458 18.497 19.000 -0.075 0.000 0.818 40 A HN 0.447 nan 8.150 nan 0.000 0.443 41 Q N -1.259 118.465 119.800 -0.126 0.000 2.050 41 Q HA -0.213 4.158 4.340 0.052 0.000 0.202 41 Q C 2.389 178.337 176.000 -0.087 0.000 0.980 41 Q CA 1.629 57.368 55.803 -0.108 0.000 0.840 41 Q CB -0.217 28.451 28.738 -0.118 0.000 0.898 41 Q HN 0.518 nan 8.270 nan 0.000 0.424 42 R N 0.929 121.382 120.500 -0.078 0.000 2.091 42 R HA -0.164 4.208 4.340 0.052 0.000 0.238 42 R C 1.946 178.217 176.300 -0.048 0.000 1.136 42 R CA 1.245 57.321 56.100 -0.040 0.000 0.959 42 R CB -0.713 29.590 30.300 0.006 0.000 0.856 42 R HN 0.263 nan 8.270 nan 0.000 0.437 43 L N -0.087 121.085 121.223 -0.085 0.000 2.044 43 L HA 0.157 4.528 4.340 0.052 0.000 0.205 43 L C 2.090 178.878 176.870 -0.137 0.000 1.075 43 L CA 2.090 56.828 54.840 -0.171 0.000 0.747 43 L CB -1.038 40.832 42.059 -0.314 0.000 0.903 43 L HN 0.238 nan 8.230 nan 0.000 0.435 44 A N -0.686 122.064 122.820 -0.116 0.000 1.883 44 A HA -0.304 4.047 4.320 0.052 0.000 0.217 44 A C 2.317 179.853 177.584 -0.079 0.000 1.186 44 A CA 1.945 53.922 52.037 -0.100 0.000 0.624 44 A CB -0.883 18.059 19.000 -0.096 0.000 0.822 44 A HN 0.598 nan 8.150 nan 0.000 0.444 45 E N -0.268 119.891 120.200 -0.069 0.000 2.130 45 E HA -0.171 4.211 4.350 0.052 0.000 0.196 45 E C 1.682 178.253 176.600 -0.047 0.000 0.998 45 E CA 1.048 57.416 56.400 -0.053 0.000 0.806 45 E CB -0.227 29.445 29.700 -0.047 0.000 0.738 45 E HN 0.559 nan 8.360 nan 0.000 0.459 46 A N 0.110 122.899 122.820 -0.053 0.000 2.276 46 A HA 0.042 4.394 4.320 0.052 0.000 0.212 46 A C 0.784 178.338 177.584 -0.050 0.000 1.230 46 A CA 0.160 52.170 52.037 -0.045 0.000 0.844 46 A CB 0.118 19.093 19.000 -0.041 0.000 0.860 46 A HN 0.214 nan 8.150 nan 0.000 0.486 47 N N -1.216 117.450 118.700 -0.056 0.000 2.142 47 N HA 0.107 4.878 4.740 0.052 0.000 0.233 47 N C 0.794 176.274 175.510 -0.049 0.000 1.335 47 N CA 0.590 53.607 53.050 -0.054 0.000 0.837 47 N CB 0.789 39.235 38.487 -0.068 0.000 1.238 47 N HN 0.464 nan 8.380 nan 0.000 0.501 48 G N 1.257 110.029 108.800 -0.046 0.000 2.258 48 G HA2 -0.243 3.748 3.960 0.052 0.000 0.274 48 G HA3 -0.243 3.748 3.960 0.052 0.000 0.274 48 G C 0.257 175.128 174.900 -0.050 0.000 1.021 48 G CA 0.848 45.922 45.100 -0.043 0.000 0.798 48 G HN 0.608 nan 8.290 nan 0.000 0.507 49 A N -1.131 121.653 122.820 -0.061 0.000 2.312 49 A HA 0.887 5.238 4.320 0.052 0.000 0.310 49 A C 0.205 177.745 177.584 -0.074 0.000 1.139 49 A CA -0.497 51.498 52.037 -0.070 0.000 0.886 49 A CB 1.076 20.026 19.000 -0.084 0.000 1.350 49 A HN 0.389 nan 8.150 nan 0.000 0.479 50 E N -0.881 119.269 120.200 -0.082 0.000 2.250 50 E HA 0.593 4.974 4.350 0.052 0.000 0.265 50 E C -0.584 175.958 176.600 -0.097 0.000 1.033 50 E CA -0.667 55.684 56.400 -0.081 0.000 0.888 50 E CB 1.875 31.530 29.700 -0.076 0.000 1.151 50 E HN 0.760 nan 8.360 nan 0.000 0.412 51 A N 1.199 123.965 122.820 -0.090 0.000 2.356 51 A HA 0.606 4.957 4.320 0.052 0.000 0.310 51 A C -0.712 176.821 177.584 -0.086 0.000 1.075 51 A CA -0.644 51.334 52.037 -0.098 0.000 0.746 51 A CB 0.963 19.906 19.000 -0.096 0.000 1.221 51 A HN 0.367 nan 8.150 nan 0.000 0.443 52 V N -1.110 118.751 119.914 -0.088 0.000 3.102 52 V HA 0.908 5.060 4.120 0.052 0.000 0.312 52 V C 0.526 176.599 176.094 -0.035 0.000 1.135 52 V CA -0.045 62.219 62.300 -0.060 0.000 1.022 52 V CB 1.510 33.296 31.823 -0.061 0.000 1.056 52 V HN 1.505 nan 8.190 nan 0.000 0.436 53 A N 1.411 124.229 122.820 -0.003 0.000 2.169 53 A HA 0.585 4.937 4.320 0.052 0.000 0.210 53 A C 1.113 178.744 177.584 0.078 0.000 1.168 53 A CA 0.801 52.856 52.037 0.030 0.000 0.813 53 A CB -0.402 18.612 19.000 0.023 0.000 0.861 53 A HN 1.667 nan 8.150 nan 0.000 0.481 54 S N -1.868 113.885 115.700 0.087 0.000 2.599 54 S HA 0.570 5.072 4.470 0.052 0.000 0.287 54 S C -2.271 172.458 174.600 0.215 0.000 1.105 54 S CA -1.093 57.193 58.200 0.144 0.000 0.899 54 S CB 2.006 65.272 63.200 0.110 0.000 1.100 54 S HN -0.023 nan 8.310 nan 0.000 0.482 55 P HA -0.079 nan 4.420 nan 0.000 0.218 55 P C 0.468 178.021 177.300 0.422 0.000 1.149 55 P CA 1.283 64.681 63.100 0.497 0.000 0.817 55 P CB -0.117 31.834 31.700 0.419 0.000 0.785 56 D N 0.612 121.188 120.400 0.293 0.000 2.116 56 D HA -0.173 4.498 4.640 0.052 0.000 0.193 56 D C 1.960 178.367 176.300 0.178 0.000 0.998 56 D CA 1.222 55.366 54.000 0.240 0.000 0.836 56 D CB -0.577 40.308 40.800 0.141 0.000 0.951 56 D HN 0.361 nan 8.370 nan 0.000 0.449 57 E N -0.239 120.028 120.200 0.110 0.000 2.265 57 E HA -0.093 4.288 4.350 0.052 0.000 0.196 57 E C 2.047 178.642 176.600 -0.008 0.000 0.996 57 E CA 0.353 56.780 56.400 0.044 0.000 0.832 57 E CB 0.241 29.952 29.700 0.018 0.000 0.756 57 E HN 0.152 nan 8.360 nan 0.000 0.491 58 V N 0.161 120.051 119.914 -0.040 0.000 2.446 58 V HA -0.140 4.011 4.120 0.052 0.000 0.244 58 V C 1.424 177.372 176.094 -0.244 0.000 1.039 58 V CA 1.242 63.401 62.300 -0.234 0.000 1.045 58 V CB -0.269 31.286 31.823 -0.446 0.000 0.681 58 V HN 0.192 nan 8.190 nan 0.000 0.459 59 F N 0.580 120.584 119.950 0.090 0.000 2.802 59 F HA 0.238 4.796 4.527 0.052 0.000 0.300 59 F C 2.049 177.875 175.800 0.043 0.000 1.168 59 F CA 0.601 58.645 58.000 0.074 0.000 1.433 59 F CB -0.686 38.367 39.000 0.087 0.000 1.115 59 F HN 0.084 nan 8.300 nan 0.000 0.582 60 A N -0.131 122.774 122.820 0.142 0.000 2.072 60 A HA 0.048 4.400 4.320 0.052 0.000 0.216 60 A C 1.498 179.116 177.584 0.056 0.000 1.156 60 A CA 0.045 52.137 52.037 0.092 0.000 0.701 60 A CB -0.210 18.825 19.000 0.059 0.000 0.816 60 A HN 0.160 nan 8.150 nan 0.000 0.458 61 R N 0.481 120.997 120.500 0.028 0.000 2.679 61 R HA 0.262 4.633 4.340 0.052 0.000 0.269 61 R C -0.301 176.018 176.300 0.031 0.000 1.076 61 R CA 0.467 56.570 56.100 0.006 0.000 1.160 61 R CB 0.247 30.525 30.300 -0.037 0.000 1.054 61 R HN 0.444 nan 8.270 nan 0.000 0.507 62 D N -0.609 119.803 120.400 0.021 0.000 2.540 62 D HA -0.047 4.624 4.640 0.052 0.000 0.229 62 D C -0.044 176.267 176.300 0.019 0.000 1.250 62 D CA -0.138 53.880 54.000 0.031 0.000 0.817 62 D CB 0.213 41.030 40.800 0.028 0.000 1.060 62 D HN 0.564 nan 8.370 nan 0.000 0.508 63 D N 0.307 120.709 120.400 0.004 0.000 2.440 63 D HA 0.047 4.718 4.640 0.052 0.000 0.216 63 D C 0.122 176.416 176.300 -0.011 0.000 1.150 63 D CA -0.406 53.591 54.000 -0.005 0.000 0.832 63 D CB 0.264 41.055 40.800 -0.015 0.000 0.992 63 D HN 0.091 nan 8.370 nan 0.000 0.502 64 I N 2.005 122.572 120.570 -0.006 0.000 2.379 64 I HA 0.089 4.291 4.170 0.052 0.000 0.290 64 I C 0.787 176.911 176.117 0.012 0.000 1.063 64 I CA -0.132 61.160 61.300 -0.012 0.000 1.351 64 I CB 1.045 39.027 38.000 -0.029 0.000 1.410 64 I HN -0.117 nan 8.210 nan 0.000 0.505 65 D N 4.661 125.058 120.400 -0.004 0.000 2.305 65 D HA 0.152 4.823 4.640 0.052 0.000 0.206 65 D C 0.989 177.285 176.300 -0.007 0.000 0.974 65 D CA 0.596 54.591 54.000 -0.009 0.000 0.871 65 D CB 1.229 42.007 40.800 -0.037 0.000 0.947 65 D HN 0.723 nan 8.370 nan 0.000 0.516 66 G N 0.190 109.001 108.800 0.019 0.000 2.702 66 G HA2 0.512 4.503 3.960 0.052 0.000 0.296 66 G HA3 0.512 4.503 3.960 0.052 0.000 0.296 66 G C -1.510 173.489 174.900 0.165 0.000 1.463 66 G CA -0.640 44.516 45.100 0.093 0.000 0.890 66 G HN -0.031 nan 8.290 nan 0.000 0.534 67 I N 0.569 121.292 120.570 0.255 0.000 2.530 67 I HA 0.540 4.742 4.170 0.052 0.000 0.297 67 I C -0.489 175.668 176.117 0.067 0.000 1.011 67 I CA -1.240 60.157 61.300 0.160 0.000 1.107 67 I CB 2.465 40.593 38.000 0.215 0.000 1.285 67 I HN 0.175 nan 8.210 nan 0.000 0.436 68 V N 6.878 126.778 119.914 -0.022 0.000 2.407 68 V HA 0.406 4.557 4.120 0.052 0.000 0.291 68 V C -0.085 175.961 176.094 -0.080 0.000 1.018 68 V CA -0.448 61.723 62.300 -0.215 0.000 0.842 68 V CB 1.702 33.339 31.823 -0.310 0.000 0.996 68 V HN 0.435 nan 8.190 nan 0.000 0.426 69 I N 4.406 124.887 120.570 -0.148 0.000 2.287 69 I HA 0.413 4.615 4.170 0.052 0.000 0.290 69 I C 1.163 177.227 176.117 -0.088 0.000 1.069 69 I CA 0.125 61.379 61.300 -0.077 0.000 1.237 69 I CB 1.193 39.051 38.000 -0.238 0.000 1.418 69 I HN 0.747 nan 8.210 nan 0.000 0.481 70 G N 3.906 112.749 108.800 0.072 0.000 3.651 70 G HA2 0.134 4.125 3.960 0.052 0.000 0.279 70 G HA3 0.134 4.125 3.960 0.052 0.000 0.279 70 G C 0.382 175.389 174.900 0.177 0.000 1.024 70 G CA -0.128 45.054 45.100 0.136 0.000 0.813 70 G HN 0.586 nan 8.290 nan 0.000 0.518 71 S N 0.263 116.082 115.700 0.197 0.000 2.693 71 S HA 0.645 5.147 4.470 0.052 0.000 0.276 71 S C -2.708 172.040 174.600 0.245 0.000 1.192 71 S CA -1.434 56.891 58.200 0.208 0.000 0.994 71 S CB 1.752 65.068 63.200 0.194 0.000 1.012 71 S HN -0.074 nan 8.310 nan 0.000 0.550 72 P HA 0.050 nan 4.420 nan 0.000 0.268 72 P C 0.832 178.042 177.300 -0.151 0.000 1.189 72 P CA 0.180 63.304 63.100 0.040 0.000 0.771 72 P CB 0.010 31.722 31.700 0.019 0.000 0.822 73 T N 0.589 114.903 114.554 -0.399 0.000 2.699 73 T HA -0.200 4.181 4.350 0.052 0.000 0.268 73 T C 1.750 176.162 174.700 -0.481 0.000 1.036 73 T CA 2.182 63.775 62.100 -0.845 0.000 1.147 73 T CB -0.890 67.697 68.868 -0.468 0.000 0.862 73 T HN 0.633 nan 8.240 nan 0.000 0.446 74 S N 1.546 117.107 115.700 -0.231 0.000 2.465 74 S HA -0.147 4.355 4.470 0.052 0.000 0.241 74 S C 2.000 176.559 174.600 -0.067 0.000 1.000 74 S CA 1.538 59.664 58.200 -0.124 0.000 0.964 74 S CB -0.904 62.246 63.200 -0.082 0.000 0.763 74 S HN 0.756 nan 8.310 nan 0.000 0.512 75 T N -2.205 112.327 114.554 -0.036 0.000 3.040 75 T HA 0.239 4.621 4.350 0.052 0.000 0.250 75 T C 1.333 176.081 174.700 0.081 0.000 1.058 75 T CA 0.011 62.121 62.100 0.016 0.000 0.988 75 T CB -0.679 68.198 68.868 0.014 0.000 0.993 75 T HN 0.619 nan 8.240 nan 0.000 0.519 76 H N 0.846 119.877 119.070 -0.065 0.000 2.289 76 H HA -0.064 4.524 4.556 0.052 0.000 0.296 76 H C 2.332 177.634 175.328 -0.043 0.000 1.091 76 H CA 1.329 57.339 56.048 -0.063 0.000 1.274 76 H CB -0.128 29.599 29.762 -0.058 0.000 1.364 76 H HN 0.182 nan 8.280 nan 0.000 0.490 77 V N 1.005 120.984 119.914 0.108 0.000 2.255 77 V HA -0.281 3.870 4.120 0.052 0.000 0.247 77 V C 2.108 178.218 176.094 0.027 0.000 1.051 77 V CA 2.255 64.597 62.300 0.071 0.000 1.018 77 V CB -0.518 31.335 31.823 0.050 0.000 0.641 77 V HN 0.455 nan 8.190 nan 0.000 0.445 78 D N -0.119 120.280 120.400 -0.002 0.000 2.104 78 D HA -0.185 4.487 4.640 0.052 0.000 0.194 78 D C 2.022 178.282 176.300 -0.067 0.000 0.994 78 D CA 1.596 55.573 54.000 -0.037 0.000 0.830 78 D CB -0.187 40.588 40.800 -0.043 0.000 0.959 78 D HN 0.387 nan 8.370 nan 0.000 0.452 79 L N -0.030 121.141 121.223 -0.087 0.000 2.141 79 L HA -0.073 4.298 4.340 0.052 0.000 0.209 79 L C 2.549 179.408 176.870 -0.018 0.000 1.094 79 L CA 0.490 55.258 54.840 -0.120 0.000 0.763 79 L CB -0.311 41.557 42.059 -0.318 0.000 0.908 79 L HN 0.203 nan 8.230 nan 0.000 0.437 80 I N -0.557 120.010 120.570 -0.004 0.000 2.202 80 I HA -0.258 3.943 4.170 0.052 0.000 0.242 80 I C 2.534 178.664 176.117 0.023 0.000 1.091 80 I CA 1.432 62.755 61.300 0.039 0.000 1.368 80 I CB -0.296 37.758 38.000 0.090 0.000 1.058 80 I HN 0.231 nan 8.210 nan 0.000 0.410 81 T N 0.588 115.138 114.554 -0.007 0.000 2.652 81 T HA -0.200 4.181 4.350 0.052 0.000 0.267 81 T C 1.985 176.623 174.700 -0.102 0.000 1.039 81 T CA 1.395 63.468 62.100 -0.044 0.000 1.153 81 T CB -0.293 68.547 68.868 -0.047 0.000 0.863 81 T HN 0.291 nan 8.240 nan 0.000 0.428 82 R N 1.010 121.402 120.500 -0.181 0.000 2.091 82 R HA -0.026 4.346 4.340 0.052 0.000 0.238 82 R C 2.784 178.851 176.300 -0.390 0.000 1.136 82 R CA 1.364 57.221 56.100 -0.405 0.000 0.959 82 R CB -0.506 29.371 30.300 -0.705 0.000 0.856 82 R HN 0.380 nan 8.270 nan 0.000 0.437 83 A N 0.631 123.398 122.820 -0.088 0.000 1.898 83 A HA -0.077 4.274 4.320 0.052 0.000 0.216 83 A C 2.369 180.014 177.584 0.103 0.000 1.181 83 A CA 1.168 53.317 52.037 0.187 0.000 0.620 83 A CB -0.409 18.782 19.000 0.318 0.000 0.819 83 A HN 0.110 nan 8.150 nan 0.000 0.442 84 V N 0.384 120.328 119.914 0.049 0.000 2.427 84 V HA -0.229 3.923 4.120 0.052 0.000 0.248 84 V C 2.246 178.342 176.094 0.004 0.000 1.051 84 V CA 2.121 64.443 62.300 0.038 0.000 1.048 84 V CB -0.824 31.006 31.823 0.012 0.000 0.666 84 V HN 0.639 nan 8.190 nan 0.000 0.456 85 E N -0.235 119.943 120.200 -0.036 0.000 2.338 85 E HA -0.122 4.259 4.350 0.052 0.000 0.197 85 E C 1.977 178.559 176.600 -0.029 0.000 1.007 85 E CA 0.508 56.880 56.400 -0.045 0.000 0.849 85 E CB -0.065 29.590 29.700 -0.076 0.000 0.774 85 E HN 0.493 nan 8.360 nan 0.000 0.506 86 R N -0.439 120.054 120.500 -0.013 0.000 2.393 86 R HA 0.090 4.461 4.340 0.052 0.000 0.244 86 R C 0.827 177.163 176.300 0.060 0.000 0.920 86 R CA 0.472 56.589 56.100 0.027 0.000 1.076 86 R CB 0.812 31.148 30.300 0.060 0.000 1.119 86 R HN 0.217 nan 8.270 nan 0.000 0.524 87 G N 1.779 110.611 108.800 0.054 0.000 2.155 87 G HA2 -0.274 3.717 3.960 0.052 0.000 0.257 87 G HA3 -0.274 3.717 3.960 0.052 0.000 0.257 87 G C 0.195 175.152 174.900 0.095 0.000 0.983 87 G CA 0.023 45.161 45.100 0.063 0.000 0.676 87 G HN 0.275 nan 8.290 nan 0.000 0.528 88 I N 1.499 122.148 120.570 0.132 0.000 2.325 88 I HA 0.281 4.483 4.170 0.052 0.000 0.291 88 I C -1.930 174.303 176.117 0.192 0.000 1.019 88 I CA -2.327 59.070 61.300 0.162 0.000 1.302 88 I CB 1.327 39.458 38.000 0.219 0.000 1.401 88 I HN -0.150 nan 8.210 nan 0.000 0.485 89 P HA 0.155 nan 4.420 nan 0.000 0.268 89 P C -0.984 176.522 177.300 0.343 0.000 1.205 89 P CA -0.117 63.168 63.100 0.308 0.000 0.771 89 P CB 0.819 32.711 31.700 0.319 0.000 0.858 90 A N 3.180 126.155 122.820 0.259 0.000 2.381 90 A HA 0.568 4.919 4.320 0.052 0.000 0.299 90 A C -1.402 176.005 177.584 -0.295 0.000 1.049 90 A CA -0.596 51.488 52.037 0.078 0.000 0.715 90 A CB 0.740 19.780 19.000 0.065 0.000 1.222 90 A HN 0.519 nan 8.150 nan 0.000 0.428 91 L N 3.196 123.954 121.223 -0.775 0.000 2.257 91 L HA 0.667 5.039 4.340 0.052 0.000 0.290 91 L C -0.581 175.944 176.870 -0.575 0.000 1.044 91 L CA -0.302 53.929 54.840 -1.015 0.000 0.810 91 L CB 0.653 41.671 42.059 -1.734 0.000 1.193 91 L HN 0.746 nan 8.230 nan 0.000 0.425 92 C N 5.285 124.329 119.300 -0.426 0.000 2.417 92 C HA 0.555 5.046 4.460 0.052 0.000 0.324 92 C C 0.229 174.994 174.990 -0.375 0.000 1.240 92 C CA -0.683 58.096 59.018 -0.397 0.000 1.632 92 C CB 0.856 28.387 27.740 -0.348 0.000 2.241 92 C HN 0.857 nan 8.230 nan 0.000 0.499 93 E N 2.965 122.955 120.200 -0.351 0.000 2.418 93 E HA 0.045 4.426 4.350 0.052 0.000 0.261 93 E C 0.000 176.488 176.600 -0.187 0.000 1.070 93 E CA 0.164 56.455 56.400 -0.182 0.000 0.931 93 E CB 0.556 30.253 29.700 -0.005 0.000 0.954 93 E HN 0.780 nan 8.360 nan 0.000 0.439 94 K N 2.096 122.339 120.400 -0.261 0.000 2.579 94 K HA -0.125 4.226 4.320 0.052 0.000 0.277 94 K C -2.418 174.124 176.600 -0.097 0.000 0.985 94 K CA -0.232 55.821 56.287 -0.390 0.000 1.088 94 K CB -0.233 32.031 32.500 -0.393 0.000 0.836 94 K HN 0.167 nan 8.250 nan 0.000 0.487 95 P HA -0.155 nan 4.420 nan 0.000 0.180 95 P C 0.211 177.554 177.300 0.072 0.000 0.998 95 P CA 0.533 63.619 63.100 -0.024 0.000 0.826 95 P CB -0.139 31.538 31.700 -0.039 0.000 0.734 96 I N 0.727 121.280 120.570 -0.027 0.000 2.315 96 I HA -0.134 4.067 4.170 0.052 0.000 0.248 96 I C 1.153 177.290 176.117 0.034 0.000 1.117 96 I CA 1.814 63.105 61.300 -0.014 0.000 1.404 96 I CB -0.003 37.893 38.000 -0.173 0.000 1.071 96 I HN 0.430 nan 8.210 nan 0.000 0.419 97 D N -2.533 117.853 120.400 -0.024 0.000 2.710 97 D HA 0.244 4.916 4.640 0.052 0.000 0.276 97 D C 0.018 176.283 176.300 -0.058 0.000 1.267 97 D CA -0.581 53.389 54.000 -0.050 0.000 0.772 97 D CB 0.798 41.584 40.800 -0.023 0.000 1.299 97 D HN -0.187 nan 8.370 nan 0.000 0.421 98 L N -0.080 121.101 121.223 -0.070 0.000 2.375 98 L HA 0.232 4.603 4.340 0.052 0.000 0.215 98 L C 0.473 177.322 176.870 -0.036 0.000 1.108 98 L CA 0.435 55.241 54.840 -0.057 0.000 0.830 98 L CB 0.128 42.140 42.059 -0.079 0.000 0.959 98 L HN 0.376 nan 8.230 nan 0.000 0.457 99 D N 0.514 120.895 120.400 -0.032 0.000 2.359 99 D HA 0.053 4.724 4.640 0.052 0.000 0.230 99 D C 0.906 177.201 176.300 -0.009 0.000 1.118 99 D CA -0.224 53.765 54.000 -0.019 0.000 0.844 99 D CB 1.776 42.565 40.800 -0.018 0.000 1.059 99 D HN -0.061 nan 8.370 nan 0.000 0.493 100 I N 3.463 124.030 120.570 -0.005 0.000 2.335 100 I HA -0.181 4.020 4.170 0.052 0.000 0.251 100 I C 0.924 177.050 176.117 0.014 0.000 1.129 100 I CA 1.276 62.577 61.300 0.002 0.000 1.402 100 I CB -0.080 37.921 38.000 0.002 0.000 1.069 100 I HN 0.346 nan 8.210 nan 0.000 0.424 104 R N 1.046 121.603 120.500 0.096 0.000 2.092 104 R HA 0.004 4.375 4.340 0.052 0.000 0.231 104 R C 2.282 178.632 176.300 0.083 0.000 1.119 104 R CA 1.575 57.735 56.100 0.099 0.000 0.970 104 R CB -0.304 30.032 30.300 0.061 0.000 0.864 104 R HN 0.586 nan 8.270 nan 0.000 0.440 105 A N 0.699 123.557 122.820 0.063 0.000 1.902 105 A HA -0.228 4.123 4.320 0.052 0.000 0.217 105 A C 2.426 180.038 177.584 0.047 0.000 1.181 105 A CA 1.593 53.656 52.037 0.042 0.000 0.623 105 A CB -1.073 17.945 19.000 0.030 0.000 0.818 105 A HN 0.545 nan 8.150 nan 0.000 0.443 106 C N -0.253 119.097 119.300 0.084 0.000 2.413 106 C HA -0.125 4.366 4.460 0.052 0.000 0.277 106 C C 2.679 177.691 174.990 0.036 0.000 1.228 106 C CA 1.818 60.890 59.018 0.090 0.000 1.731 106 C CB -1.144 26.712 27.740 0.193 0.000 2.042 106 C HN 0.681 nan 8.230 nan 0.000 0.468 107 K N 0.299 120.757 120.400 0.096 0.000 2.063 107 K HA -0.218 4.133 4.320 0.052 0.000 0.208 107 K C 1.971 178.531 176.600 -0.066 0.000 1.048 107 K CA 2.229 58.483 56.287 -0.055 0.000 0.928 107 K CB -0.286 32.300 32.500 0.143 0.000 0.713 107 K HN 0.663 nan 8.250 nan 0.000 0.442 108 E N 0.293 120.488 120.200 -0.008 0.000 2.077 108 E HA -0.220 4.161 4.350 0.052 0.000 0.193 108 E C 2.043 178.624 176.600 -0.032 0.000 0.989 108 E CA 1.381 57.772 56.400 -0.015 0.000 0.800 108 E CB 0.001 29.702 29.700 0.003 0.000 0.746 108 E HN 0.269 nan 8.360 nan 0.000 0.452 109 K N 1.176 121.556 120.400 -0.033 0.000 2.062 109 K HA -0.113 4.239 4.320 0.052 0.000 0.205 109 K C 2.187 178.751 176.600 -0.060 0.000 1.051 109 K CA 1.329 57.593 56.287 -0.039 0.000 0.941 109 K CB -0.067 32.415 32.500 -0.029 0.000 0.719 109 K HN 0.252 nan 8.250 nan 0.000 0.440 110 I N -2.779 117.736 120.570 -0.093 0.000 3.419 110 I HA 0.210 4.411 4.170 0.052 0.000 0.286 110 I C 1.269 177.315 176.117 -0.118 0.000 1.268 110 I CA 0.457 61.688 61.300 -0.114 0.000 1.414 110 I CB -0.439 37.464 38.000 -0.162 0.000 1.074 110 I HN 0.273 nan 8.210 nan 0.000 0.457 111 G N 2.848 111.577 108.800 -0.118 0.000 2.685 111 G HA2 -0.400 3.591 3.960 0.052 0.000 0.329 111 G HA3 -0.400 3.591 3.960 0.052 0.000 0.329 111 G C 0.608 175.443 174.900 -0.108 0.000 1.271 111 G CA 0.888 45.931 45.100 -0.095 0.000 1.003 111 G HN 0.498 nan 8.290 nan 0.000 0.549 112 D N 1.903 122.262 120.400 -0.068 0.000 2.378 112 D HA 0.038 4.709 4.640 0.052 0.000 0.222 112 D C 2.316 178.584 176.300 -0.054 0.000 0.980 112 D CA 1.201 55.170 54.000 -0.053 0.000 0.907 112 D CB -0.642 40.140 40.800 -0.030 0.000 0.899 112 D HN 0.570 nan 8.370 nan 0.000 0.527 113 G N 0.992 109.748 108.800 -0.074 0.000 2.509 113 G HA2 -0.097 3.894 3.960 0.052 0.000 0.218 113 G HA3 -0.097 3.894 3.960 0.052 0.000 0.218 113 G C 1.708 176.565 174.900 -0.071 0.000 1.124 113 G CA 0.625 45.692 45.100 -0.055 0.000 0.776 113 G HN 0.305 nan 8.290 nan 0.000 0.547 114 A N 1.515 124.233 122.820 -0.169 0.000 2.024 114 A HA -0.058 4.293 4.320 0.052 0.000 0.220 114 A C 2.658 180.255 177.584 0.022 0.000 1.164 114 A CA 2.208 54.100 52.037 -0.241 0.000 0.643 114 A CB -0.638 18.084 19.000 -0.463 0.000 0.806 114 A HN 0.757 nan 8.150 nan 0.000 0.451 115 S N -0.416 115.309 115.700 0.042 0.000 2.500 115 S HA -0.089 4.412 4.470 0.052 0.000 0.239 115 S C 1.289 176.012 174.600 0.204 0.000 0.989 115 S CA 1.345 59.608 58.200 0.104 0.000 0.951 115 S CB -0.293 62.929 63.200 0.038 0.000 0.759 115 S HN 0.619 nan 8.310 nan 0.000 0.523 116 K N 0.799 121.336 120.400 0.229 0.000 2.410 116 K HA 0.343 4.695 4.320 0.052 0.000 0.200 116 K C -0.413 176.445 176.600 0.429 0.000 1.023 116 K CA -0.131 56.389 56.287 0.389 0.000 1.149 116 K CB 0.629 33.273 32.500 0.241 0.000 0.859 116 K HN 0.252 nan 8.250 nan 0.000 0.514 120 G N 2.120 110.727 108.800 -0.322 0.000 3.353 120 G HA2 0.155 4.146 3.960 0.052 0.000 0.247 120 G HA3 0.155 4.146 3.960 0.052 0.000 0.247 120 G C -0.144 174.672 174.900 -0.141 0.000 1.025 120 G CA -0.028 44.963 45.100 -0.183 0.000 1.863 120 G HN 0.294 nan 8.290 nan 0.000 0.635 121 F N 2.069 122.074 119.950 0.092 0.000 2.661 121 F HA 0.080 4.638 4.527 0.051 0.000 0.356 121 F C 1.926 177.778 175.800 0.088 0.000 1.244 121 F CA -1.404 56.661 58.000 0.109 0.000 1.290 121 F CB -0.063 38.948 39.000 0.019 0.000 1.677 121 F HN 0.423 nan 8.300 nan 0.000 0.649 122 N N 1.546 120.339 118.700 0.155 0.000 2.322 122 N HA -0.259 4.513 4.740 0.052 0.000 0.189 122 N C 1.557 177.014 175.510 -0.089 0.000 1.012 122 N CA 1.220 54.275 53.050 0.008 0.000 0.880 122 N CB -0.231 37.964 38.487 -0.486 0.000 0.967 122 N HN 0.468 nan 8.380 nan 0.000 0.439 123 R N 0.550 120.947 120.500 -0.172 0.000 2.120 123 R HA 0.068 4.439 4.340 0.052 0.000 0.234 123 R C 2.320 178.652 176.300 0.054 0.000 1.123 123 R CA 0.961 56.970 56.100 -0.152 0.000 0.975 123 R CB -0.197 30.043 30.300 -0.100 0.000 0.866 123 R HN 0.361 nan 8.270 nan 0.000 0.446 124 R N -0.283 120.131 120.500 -0.143 0.000 2.193 124 R HA -0.106 4.265 4.340 0.052 0.000 0.229 124 R C 1.192 177.215 176.300 -0.461 0.000 1.110 124 R CA 1.060 56.864 56.100 -0.493 0.000 0.988 124 R CB -0.121 29.482 30.300 -1.162 0.000 0.871 124 R HN 0.209 nan 8.270 nan 0.000 0.458 125 F N 0.521 120.456 119.950 -0.025 0.000 2.765 125 F HA 0.073 4.631 4.527 0.052 0.000 0.302 125 F C 0.610 176.449 175.800 0.064 0.000 1.111 125 F CA -0.647 57.366 58.000 0.021 0.000 1.359 125 F CB -0.164 38.833 39.000 -0.006 0.000 1.097 125 F HN -0.103 nan 8.300 nan 0.000 0.577 126 D N 1.116 121.638 120.400 0.203 0.000 2.458 126 D HA 0.012 4.684 4.640 0.052 0.000 0.243 126 D C -1.716 174.652 176.300 0.112 0.000 1.146 126 D CA -1.387 52.707 54.000 0.157 0.000 0.877 126 D CB 1.140 41.992 40.800 0.087 0.000 1.176 126 D HN -0.087 nan 8.370 nan 0.000 0.461 127 P HA -0.150 nan 4.420 nan 0.000 0.216 127 P C 0.991 178.327 177.300 0.060 0.000 1.153 127 P CA 1.089 64.236 63.100 0.078 0.000 0.858 127 P CB 0.223 31.959 31.700 0.060 0.000 0.789 128 S N -1.451 114.235 115.700 -0.024 0.000 2.345 128 S HA -0.092 4.409 4.470 0.052 0.000 0.219 128 S C 1.591 176.281 174.600 0.151 0.000 1.031 128 S CA 1.136 59.327 58.200 -0.014 0.000 0.984 128 S CB -1.088 62.017 63.200 -0.159 0.000 0.874 128 S HN 0.028 nan 8.310 nan 0.000 0.451 129 F N 2.090 122.153 119.950 0.189 0.000 2.171 129 F HA 0.045 4.603 4.527 0.051 0.000 0.300 129 F C 2.603 178.550 175.800 0.245 0.000 1.090 129 F CA 0.119 58.264 58.000 0.241 0.000 1.293 129 F CB -1.427 37.732 39.000 0.265 0.000 1.013 129 F HN 0.184 nan 8.300 nan 0.000 0.486 130 A N 0.076 123.116 122.820 0.367 0.000 1.898 130 A HA 0.008 4.359 4.320 0.052 0.000 0.216 130 A C 2.487 180.162 177.584 0.153 0.000 1.181 130 A CA 1.704 53.903 52.037 0.270 0.000 0.620 130 A CB -1.223 17.894 19.000 0.196 0.000 0.819 130 A HN 0.281 nan 8.150 nan 0.000 0.442 131 A N 0.061 122.968 122.820 0.145 0.000 1.902 131 A HA -0.099 4.252 4.320 0.052 0.000 0.217 131 A C 2.120 179.763 177.584 0.097 0.000 1.181 131 A CA 1.556 53.653 52.037 0.100 0.000 0.623 131 A CB -0.602 18.454 19.000 0.094 0.000 0.818 131 A HN 0.501 nan 8.150 nan 0.000 0.443 132 I N -0.012 120.658 120.570 0.167 0.000 2.226 132 I HA -0.252 3.950 4.170 0.052 0.000 0.245 132 I C 2.534 178.739 176.117 0.147 0.000 1.100 132 I CA 1.442 62.863 61.300 0.201 0.000 1.374 132 I CB -0.485 37.709 38.000 0.324 0.000 1.057 132 I HN 0.489 nan 8.210 nan 0.000 0.413 133 N N 1.622 120.303 118.700 -0.032 0.000 2.120 133 N HA -0.178 4.593 4.740 0.052 0.000 0.188 133 N C 1.861 177.125 175.510 -0.409 0.000 1.024 133 N CA 1.803 54.453 53.050 -0.668 0.000 0.852 133 N CB 0.115 37.781 38.487 -1.368 0.000 1.003 133 N HN 0.347 nan 8.380 nan 0.000 0.424 134 A N 1.292 123.995 122.820 -0.196 0.000 1.897 134 A HA -0.031 4.320 4.320 0.052 0.000 0.215 134 A C 2.318 179.864 177.584 -0.064 0.000 1.181 134 A CA 0.794 52.763 52.037 -0.113 0.000 0.620 134 A CB -0.361 18.618 19.000 -0.035 0.000 0.821 134 A HN 0.340 nan 8.150 nan 0.000 0.443 135 R N -0.673 119.814 120.500 -0.022 0.000 2.092 135 R HA -0.045 4.327 4.340 0.052 0.000 0.231 135 R C 1.974 178.270 176.300 -0.007 0.000 1.119 135 R CA 1.302 57.402 56.100 -0.001 0.000 0.970 135 R CB -0.495 29.820 30.300 0.026 0.000 0.864 135 R HN 0.369 nan 8.270 nan 0.000 0.440 136 V N 1.089 121.004 119.914 0.002 0.000 2.307 136 V HA -0.223 3.928 4.120 0.052 0.000 0.245 136 V C 2.417 178.490 176.094 -0.035 0.000 1.045 136 V CA 1.969 64.276 62.300 0.011 0.000 1.024 136 V CB -0.657 31.227 31.823 0.101 0.000 0.651 136 V HN 0.405 nan 8.190 nan 0.000 0.449 137 A N 0.221 122.989 122.820 -0.087 0.000 2.024 137 A HA -0.246 4.106 4.320 0.052 0.000 0.220 137 A C 1.899 179.450 177.584 -0.055 0.000 1.164 137 A CA 2.126 54.108 52.037 -0.092 0.000 0.643 137 A CB -0.742 18.175 19.000 -0.138 0.000 0.806 137 A HN 0.583 nan 8.150 nan 0.000 0.451 138 N N -0.391 118.284 118.700 -0.043 0.000 2.370 138 N HA -0.001 4.770 4.740 0.052 0.000 0.198 138 N C 0.021 175.517 175.510 -0.023 0.000 1.156 138 N CA 0.368 53.401 53.050 -0.027 0.000 0.839 138 N CB -0.125 38.351 38.487 -0.018 0.000 0.989 138 N HN 0.287 nan 8.380 nan 0.000 0.468 139 Q N -1.150 118.634 119.800 -0.027 0.000 2.416 139 Q HA -0.273 4.098 4.340 0.052 0.000 0.235 139 Q C 0.695 176.679 176.000 -0.027 0.000 0.773 139 Q CA 0.976 56.762 55.803 -0.028 0.000 1.286 139 Q CB -2.059 26.664 28.738 -0.025 0.000 1.556 139 Q HN 0.681 nan 8.270 nan 0.000 0.650 140 E N 0.765 120.952 120.200 -0.021 0.000 2.209 140 E HA -0.143 4.238 4.350 0.052 0.000 0.196 140 E C 1.579 178.161 176.600 -0.031 0.000 0.993 140 E CA 1.495 57.884 56.400 -0.018 0.000 0.819 140 E CB -0.015 29.681 29.700 -0.006 0.000 0.745 140 E HN 0.717 nan 8.360 nan 0.000 0.477 141 I N -4.369 116.174 120.570 -0.045 0.000 3.817 141 I HA 0.457 4.658 4.170 0.052 0.000 0.325 141 I C 0.610 176.659 176.117 -0.113 0.000 1.550 141 I CA -0.161 61.091 61.300 -0.081 0.000 1.100 141 I CB 0.739 38.683 38.000 -0.093 0.000 1.216 141 I HN 0.079 nan 8.210 nan 0.000 0.481 142 G N 2.506 111.258 108.800 -0.080 0.000 2.593 142 G HA2 -0.255 3.736 3.960 0.052 0.000 0.237 142 G HA3 -0.255 3.736 3.960 0.052 0.000 0.237 142 G C -0.582 174.271 174.900 -0.079 0.000 1.312 142 G CA -0.258 44.794 45.100 -0.081 0.000 0.896 142 G HN 0.503 nan 8.290 nan 0.000 0.574 143 N N 0.316 118.970 118.700 -0.077 0.000 2.483 143 N HA 0.306 5.078 4.740 0.052 0.000 0.264 143 N C 0.317 175.780 175.510 -0.078 0.000 1.197 143 N CA -0.302 52.713 53.050 -0.059 0.000 0.927 143 N CB 1.358 39.818 38.487 -0.044 0.000 1.065 143 N HN 0.694 nan 8.380 nan 0.000 0.461 144 L N 2.039 123.235 121.223 -0.045 0.000 2.462 144 L HA 0.038 4.409 4.340 0.052 0.000 0.272 144 L C 1.007 177.865 176.870 -0.020 0.000 1.166 144 L CA 0.857 55.675 54.840 -0.037 0.000 0.880 144 L CB 0.173 42.241 42.059 0.014 0.000 1.142 144 L HN 0.577 nan 8.230 nan 0.000 0.473 145 E N 2.710 122.906 120.200 -0.008 0.000 2.367 145 E HA 0.167 4.548 4.350 0.052 0.000 0.204 145 E C -0.356 176.307 176.600 0.104 0.000 0.840 145 E CA 0.071 56.508 56.400 0.061 0.000 1.051 145 E CB 0.538 30.302 29.700 0.106 0.000 1.051 145 E HN 0.676 nan 8.360 nan 0.000 0.509 146 Q N 0.684 120.573 119.800 0.149 0.000 2.389 146 Q HA 0.554 4.926 4.340 0.052 0.000 0.277 146 Q C -1.707 174.306 176.000 0.022 0.000 1.082 146 Q CA -0.802 55.060 55.803 0.098 0.000 0.810 146 Q CB 3.026 31.841 28.738 0.129 0.000 1.374 146 Q HN -0.053 nan 8.270 nan 0.000 0.422 147 L N 1.824 123.015 121.223 -0.053 0.000 2.404 147 L HA 0.524 4.895 4.340 0.052 0.000 0.272 147 L C -1.750 175.047 176.870 -0.122 0.000 0.980 147 L CA -0.576 54.172 54.840 -0.154 0.000 0.836 147 L CB 2.071 43.983 42.059 -0.245 0.000 1.238 147 L HN 0.469 nan 8.230 nan 0.000 0.408 148 V N 6.617 126.460 119.914 -0.117 0.000 2.378 148 V HA 0.538 4.689 4.120 0.052 0.000 0.288 148 V C -0.063 175.971 176.094 -0.100 0.000 1.016 148 V CA -0.372 61.876 62.300 -0.086 0.000 0.840 148 V CB 1.495 33.283 31.823 -0.058 0.000 0.994 148 V HN 0.583 nan 8.190 nan 0.000 0.431 149 I N 5.909 126.427 120.570 -0.087 0.000 2.433 149 I HA 0.543 4.744 4.170 0.052 0.000 0.292 149 I C -0.675 175.421 176.117 -0.035 0.000 1.001 149 I CA -0.415 60.832 61.300 -0.089 0.000 1.119 149 I CB 2.088 40.021 38.000 -0.112 0.000 1.289 149 I HN 0.426 nan 8.210 nan 0.000 0.438 150 I N 5.058 125.618 120.570 -0.016 0.000 2.439 150 I HA 0.307 4.508 4.170 0.052 0.000 0.283 150 I C -0.619 175.520 176.117 0.036 0.000 1.023 150 I CA -0.064 61.250 61.300 0.023 0.000 1.100 150 I CB 1.643 39.666 38.000 0.038 0.000 1.238 150 I HN 0.476 nan 8.210 nan 0.000 0.445 151 S N 6.498 122.228 115.700 0.051 0.000 2.552 151 S HA 0.584 5.086 4.470 0.052 0.000 0.314 151 S C -0.500 174.164 174.600 0.107 0.000 1.099 151 S CA -0.796 57.443 58.200 0.063 0.000 1.070 151 S CB 1.487 64.732 63.200 0.076 0.000 0.998 151 S HN 0.488 nan 8.310 nan 0.000 0.474 152 R N 1.950 122.522 120.500 0.119 0.000 2.451 152 R HA 0.356 4.727 4.340 0.052 0.000 0.307 152 R C -1.473 174.962 176.300 0.224 0.000 0.965 152 R CA -0.864 55.320 56.100 0.141 0.000 0.865 152 R CB 1.248 31.589 30.300 0.068 0.000 1.174 152 R HN 0.457 nan 8.270 nan 0.000 0.455 153 D N 3.329 123.880 120.400 0.252 0.000 2.372 153 D HA 0.062 4.733 4.640 0.052 0.000 0.243 153 D C -1.450 174.914 176.300 0.106 0.000 1.121 153 D CA -1.945 52.203 54.000 0.247 0.000 0.898 153 D CB 1.156 42.066 40.800 0.184 0.000 1.202 153 D HN 0.142 nan 8.370 nan 0.000 0.428 154 P HA -0.021 nan 4.420 nan 0.000 0.217 154 P C -0.619 176.652 177.300 -0.048 0.000 1.150 154 P CA 1.319 64.364 63.100 -0.092 0.000 0.832 154 P CB 0.424 32.010 31.700 -0.190 0.000 0.787 155 A N -3.128 119.701 122.820 0.016 0.000 2.586 155 A HA 0.570 4.922 4.320 0.052 0.000 0.291 155 A C -3.010 174.649 177.584 0.124 0.000 1.062 155 A CA -1.252 50.833 52.037 0.079 0.000 0.666 155 A CB -0.008 19.012 19.000 0.033 0.000 1.281 155 A HN -0.264 nan 8.150 nan 0.000 0.421 156 P HA 0.449 nan 4.420 nan 0.000 0.269 156 P C 0.146 177.513 177.300 0.111 0.000 1.215 156 P CA 0.398 63.599 63.100 0.167 0.000 0.780 156 P CB 0.758 32.574 31.700 0.194 0.000 0.898 157 A N 4.185 127.067 122.820 0.103 0.000 2.267 157 A HA 0.462 4.814 4.320 0.052 0.000 0.271 157 A C -2.122 175.519 177.584 0.096 0.000 1.131 157 A CA -1.154 50.915 52.037 0.053 0.000 0.818 157 A CB -1.374 17.627 19.000 0.002 0.000 1.118 157 A HN 0.414 nan 8.150 nan 0.000 0.501 158 P HA 0.085 nan 4.420 nan 0.000 0.269 158 P C 0.695 178.070 177.300 0.125 0.000 1.209 158 P CA -0.202 62.955 63.100 0.095 0.000 0.776 158 P CB 0.572 32.315 31.700 0.071 0.000 0.876 159 K N 2.238 122.711 120.400 0.122 0.000 2.032 159 K HA -0.298 4.053 4.320 0.052 0.000 0.218 159 K C 1.066 177.688 176.600 0.036 0.000 1.054 159 K CA 2.203 58.581 56.287 0.151 0.000 0.941 159 K CB -0.468 32.156 32.500 0.206 0.000 0.720 159 K HN 0.395 nan 8.250 nan 0.000 0.449 160 D N -0.585 119.844 120.400 0.048 0.000 2.158 160 D HA -0.204 4.467 4.640 0.052 0.000 0.197 160 D C 1.762 178.024 176.300 -0.064 0.000 0.995 160 D CA 1.182 55.174 54.000 -0.012 0.000 0.846 160 D CB -0.344 40.469 40.800 0.022 0.000 0.941 160 D HN 0.387 nan 8.370 nan 0.000 0.456 161 Y N 1.233 121.477 120.300 -0.093 0.000 2.200 161 Y HA -0.093 4.487 4.550 0.050 0.000 0.290 161 Y C 2.257 178.060 175.900 -0.163 0.000 1.137 161 Y CA 1.078 59.120 58.100 -0.096 0.000 1.163 161 Y CB -0.238 38.195 38.460 -0.045 0.000 0.988 161 Y HN -0.116 nan 8.280 nan 0.000 0.518 162 I N 0.009 120.511 120.570 -0.113 0.000 2.361 162 I HA -0.305 3.896 4.170 0.052 0.000 0.251 162 I C 2.611 178.339 176.117 -0.648 0.000 1.133 162 I CA 1.038 62.170 61.300 -0.279 0.000 1.413 162 I CB -0.697 37.209 38.000 -0.156 0.000 1.073 162 I HN 0.332 nan 8.210 nan 0.000 0.424 163 A N 0.704 123.023 122.820 -0.834 0.000 1.908 163 A HA -0.117 4.235 4.320 0.052 0.000 0.218 163 A C 2.156 179.442 177.584 -0.497 0.000 1.181 163 A CA 1.971 53.441 52.037 -0.944 0.000 0.627 163 A CB -1.027 17.627 19.000 -0.576 0.000 0.818 163 A HN 0.469 nan 8.150 nan 0.000 0.445 164 G N -0.808 107.745 108.800 -0.412 0.000 3.605 164 G HA2 0.290 4.281 3.960 0.052 0.000 0.277 164 G HA3 0.290 4.281 3.960 0.052 0.000 0.277 164 G C 1.198 175.871 174.900 -0.378 0.000 1.093 164 G CA 0.956 45.862 45.100 -0.324 0.000 0.821 164 G HN 0.674 nan 8.290 nan 0.000 0.532 165 S N -0.628 114.807 115.700 -0.442 0.000 2.436 165 S HA 0.273 4.774 4.470 0.052 0.000 0.228 165 S C 1.998 176.467 174.600 -0.217 0.000 1.014 165 S CA 1.182 59.132 58.200 -0.417 0.000 0.950 165 S CB -0.126 62.854 63.200 -0.366 0.000 0.784 165 S HN 1.420 nan 8.310 nan 0.000 0.504 166 G N 0.352 109.048 108.800 -0.173 0.000 2.141 166 G HA2 0.299 4.290 3.960 0.052 0.000 0.242 166 G HA3 0.299 4.290 3.960 0.052 0.000 0.242 166 G C 0.885 175.765 174.900 -0.033 0.000 0.982 166 G CA 0.043 45.090 45.100 -0.089 0.000 0.662 166 G HN 1.944 nan 8.290 nan 0.000 0.527 167 G N -1.514 107.252 108.800 -0.057 0.000 2.663 167 G HA2 0.116 4.107 3.960 0.052 0.000 0.686 167 G HA3 0.116 4.107 3.960 0.052 0.000 0.686 167 G C 0.733 175.623 174.900 -0.017 0.000 1.246 167 G CA 0.070 45.155 45.100 -0.024 0.000 0.795 167 G HN 1.370 nan 8.290 nan 0.000 0.627 168 I N 0.093 120.611 120.570 -0.087 0.000 2.264 168 I HA -0.119 4.082 4.170 0.052 0.000 0.248 168 I C 2.498 178.555 176.117 -0.099 0.000 1.111 168 I CA 2.190 63.413 61.300 -0.129 0.000 1.382 168 I CB -0.198 37.661 38.000 -0.236 0.000 1.060 168 I HN 0.523 nan 8.210 nan 0.000 0.418 169 F N 1.016 121.023 119.950 0.095 0.000 2.113 169 F HA -0.117 4.444 4.527 0.056 0.000 0.297 169 F C 2.646 178.476 175.800 0.051 0.000 1.103 169 F CA 1.387 59.430 58.000 0.072 0.000 1.248 169 F CB -0.761 38.279 39.000 0.067 0.000 0.999 169 F HN -0.066 nan 8.300 nan 0.000 0.475 170 R N -0.362 120.270 120.500 0.220 0.000 2.119 170 R HA -0.035 4.336 4.340 0.052 0.000 0.222 170 R C 0.556 176.904 176.300 0.080 0.000 1.088 170 R CA 0.947 57.117 56.100 0.116 0.000 0.984 170 R CB -0.460 29.879 30.300 0.066 0.000 0.884 170 R HN 0.262 nan 8.270 nan 0.000 0.447 174 I N 1.442 122.098 120.570 0.142 0.000 2.248 174 I HA -0.309 3.892 4.170 0.052 0.000 0.248 174 I C 2.201 178.335 176.117 0.029 0.000 1.107 174 I CA 1.969 63.313 61.300 0.075 0.000 1.373 174 I CB 0.005 38.050 38.000 0.074 0.000 1.055 174 I HN 0.410 nan 8.210 nan 0.000 0.418 175 H N 0.381 119.534 119.070 0.139 0.000 2.389 175 H HA -0.164 4.423 4.556 0.052 0.000 0.299 175 H C 1.827 177.143 175.328 -0.021 0.000 1.081 175 H CA 1.854 57.969 56.048 0.112 0.000 1.345 175 H CB 0.047 29.902 29.762 0.155 0.000 1.393 175 H HN 0.406 nan 8.280 nan 0.000 0.520 176 D N 0.280 120.756 120.400 0.128 0.000 2.149 176 D HA -0.104 4.567 4.640 0.052 0.000 0.201 176 D C 2.116 178.409 176.300 -0.011 0.000 0.972 176 D CA 0.661 54.684 54.000 0.038 0.000 0.835 176 D CB -0.051 40.778 40.800 0.049 0.000 0.966 176 D HN 0.364 nan 8.370 nan 0.000 0.476 177 L N 0.607 121.819 121.223 -0.019 0.000 2.141 177 L HA -0.106 4.265 4.340 0.052 0.000 0.209 177 L C 1.283 178.073 176.870 -0.133 0.000 1.094 177 L CA 0.452 55.259 54.840 -0.055 0.000 0.763 177 L CB -0.316 41.719 42.059 -0.041 0.000 0.908 177 L HN -0.050 nan 8.230 nan 0.000 0.437 181 R N -0.785 119.759 120.500 0.073 0.000 2.115 181 R HA -0.006 4.365 4.340 0.052 0.000 0.230 181 R C 1.775 178.165 176.300 0.149 0.000 1.111 181 R CA 1.546 57.687 56.100 0.069 0.000 0.976 181 R CB -0.357 29.942 30.300 -0.002 0.000 0.870 181 R HN 0.509 nan 8.270 nan 0.000 0.445 182 F N 0.483 120.420 119.950 -0.023 0.000 2.250 182 F HA -0.155 4.403 4.527 0.052 0.000 0.301 182 F C 1.258 176.960 175.800 -0.163 0.000 1.077 182 F CA 1.170 59.109 58.000 -0.102 0.000 1.348 182 F CB -0.153 38.771 39.000 -0.127 0.000 1.040 182 F HN -0.124 nan 8.300 nan 0.000 0.509 183 F N -1.351 118.560 119.950 -0.065 0.000 2.500 183 F HA 0.204 4.763 4.527 0.053 0.000 0.285 183 F C 0.521 176.266 175.800 -0.092 0.000 1.088 183 F CA 0.408 58.308 58.000 -0.167 0.000 1.432 183 F CB 0.263 39.181 39.000 -0.136 0.000 1.131 183 F HN -0.417 nan 8.300 nan 0.000 0.582 184 V N 1.321 121.322 119.914 0.144 0.000 2.454 184 V HA 0.191 4.343 4.120 0.052 0.000 0.267 184 V C -1.909 174.215 176.094 0.050 0.000 0.993 184 V CA -1.213 61.131 62.300 0.072 0.000 0.836 184 V CB 1.066 32.925 31.823 0.060 0.000 1.055 184 V HN -0.077 nan 8.190 nan 0.000 0.452 185 P HA -0.132 nan 4.420 nan 0.000 0.216 185 P C 0.270 177.583 177.300 0.021 0.000 1.153 185 P CA 1.317 64.436 63.100 0.032 0.000 0.858 185 P CB 0.050 31.767 31.700 0.030 0.000 0.789 186 N N 0.433 119.143 118.700 0.017 0.000 2.521 186 N HA 0.177 4.948 4.740 0.052 0.000 0.236 186 N C -0.619 174.895 175.510 0.008 0.000 1.067 186 N CA -0.497 52.560 53.050 0.011 0.000 0.939 186 N CB 0.393 38.887 38.487 0.010 0.000 1.201 186 N HN -0.046 nan 8.380 nan 0.000 0.511 187 I N 2.602 123.173 120.570 0.003 0.000 2.336 187 I HA 0.073 4.274 4.170 0.052 0.000 0.292 187 I C 1.371 177.485 176.117 -0.006 0.000 0.991 187 I CA -0.451 60.847 61.300 -0.003 0.000 1.227 187 I CB 1.510 39.505 38.000 -0.009 0.000 1.366 187 I HN 0.308 nan 8.210 nan 0.000 0.466 188 V N 2.326 122.236 119.914 -0.007 0.000 3.523 188 V HA 0.386 4.537 4.120 0.052 0.000 0.255 188 V C 0.507 176.593 176.094 -0.014 0.000 1.226 188 V CA 0.397 62.692 62.300 -0.008 0.000 1.092 188 V CB -0.001 31.819 31.823 -0.005 0.000 0.817 188 V HN 0.737 nan 8.190 nan 0.000 0.458 189 E N -0.191 119.998 120.200 -0.017 0.000 2.367 189 E HA 0.735 5.116 4.350 0.052 0.000 0.273 189 E C -1.832 174.749 176.600 -0.031 0.000 0.903 189 E CA -0.714 55.672 56.400 -0.023 0.000 0.764 189 E CB 3.258 32.946 29.700 -0.020 0.000 1.252 189 E HN 0.087 nan 8.360 nan 0.000 0.446 190 V N 1.310 121.199 119.914 -0.042 0.000 2.638 190 V HA 0.499 4.650 4.120 0.052 0.000 0.306 190 V C -0.757 175.299 176.094 -0.064 0.000 1.052 190 V CA -0.558 61.708 62.300 -0.058 0.000 0.885 190 V CB 2.184 33.959 31.823 -0.080 0.000 0.999 190 V HN 0.725 nan 8.190 nan 0.000 0.424 191 T N 3.504 118.021 114.554 -0.061 0.000 2.928 191 T HA 0.826 5.208 4.350 0.052 0.000 0.296 191 T C -0.478 174.186 174.700 -0.061 0.000 1.000 191 T CA -0.345 61.720 62.100 -0.057 0.000 0.989 191 T CB 1.785 70.631 68.868 -0.036 0.000 1.005 191 T HN 1.053 nan 8.240 nan 0.000 0.442 192 A N 2.299 125.074 122.820 -0.075 0.000 2.498 192 A HA 0.916 5.268 4.320 0.052 0.000 0.298 192 A C -0.631 176.938 177.584 -0.026 0.000 1.075 192 A CA -0.842 51.167 52.037 -0.047 0.000 0.714 192 A CB 1.764 20.665 19.000 -0.164 0.000 1.299 192 A HN 0.653 nan 8.150 nan 0.000 0.407 193 T N 0.729 115.281 114.554 -0.003 0.000 2.928 193 T HA 0.664 5.045 4.350 0.052 0.000 0.296 193 T C -0.017 174.565 174.700 -0.196 0.000 1.000 193 T CA -0.037 62.014 62.100 -0.081 0.000 0.989 193 T CB 1.696 70.531 68.868 -0.055 0.000 1.005 193 T HN 1.274 nan 8.240 nan 0.000 0.442 194 G N 1.063 109.558 108.800 -0.507 0.000 2.453 194 G HA2 0.852 4.843 3.960 0.052 0.000 0.323 194 G HA3 0.852 4.843 3.960 0.052 0.000 0.323 194 G C -1.126 173.483 174.900 -0.484 0.000 1.198 194 G CA -0.725 43.790 45.100 -0.975 0.000 0.959 194 G HN 0.987 nan 8.290 nan 0.000 0.482 195 A N 0.859 123.594 122.820 -0.142 0.000 2.564 195 A HA 0.825 5.176 4.320 0.052 0.000 0.288 195 A C -0.974 176.693 177.584 0.139 0.000 1.164 195 A CA -0.915 51.161 52.037 0.064 0.000 0.712 195 A CB 1.623 20.633 19.000 0.016 0.000 1.303 195 A HN 0.552 nan 8.150 nan 0.000 0.418 196 N N 1.065 119.812 118.700 0.078 0.000 2.617 196 N HA 0.353 5.124 4.740 0.052 0.000 0.263 196 N C 0.021 175.518 175.510 -0.022 0.000 1.074 196 N CA 0.036 53.082 53.050 -0.007 0.000 0.841 196 N CB 1.783 40.261 38.487 -0.014 0.000 1.221 196 N HN 0.724 nan 8.380 nan 0.000 0.529 197 V N -0.665 119.233 119.914 -0.028 0.000 3.605 197 V HA 0.326 4.477 4.120 0.052 0.000 0.284 197 V C 0.744 176.914 176.094 0.128 0.000 1.386 197 V CA 0.272 62.606 62.300 0.057 0.000 1.053 197 V CB -0.695 31.201 31.823 0.121 0.000 0.857 197 V HN 0.486 nan 8.190 nan 0.000 0.436 198 F N -0.799 119.115 119.950 -0.060 0.000 2.637 198 F HA 0.572 5.107 4.527 0.014 0.000 0.342 198 F C 0.605 176.370 175.800 -0.058 0.000 0.822 198 F CA 0.332 58.294 58.000 -0.064 0.000 1.046 198 F CB 0.068 38.988 39.000 -0.134 0.000 0.921 198 F HN -0.086 nan 8.300 nan 0.000 0.649 199 S N 1.515 116.639 115.700 -0.959 0.000 2.416 199 S HA 0.281 4.783 4.470 0.052 0.000 0.287 199 S C 0.619 175.060 174.600 -0.264 0.000 1.139 199 S CA -0.241 57.613 58.200 -0.576 0.000 1.058 199 S CB 1.116 63.786 63.200 -0.883 0.000 0.967 199 S HN 0.397 nan 8.310 nan 0.000 0.495 200 Q N 3.112 122.845 119.800 -0.112 0.000 2.119 200 Q HA -0.058 4.313 4.340 0.052 0.000 0.201 200 Q C 1.937 177.872 176.000 -0.109 0.000 0.972 200 Q CA 1.726 57.474 55.803 -0.091 0.000 0.847 200 Q CB -0.158 28.550 28.738 -0.050 0.000 0.903 200 Q HN 0.905 nan 8.270 nan 0.000 0.433 201 E N 0.471 120.628 120.200 -0.073 0.000 2.058 201 E HA -0.206 4.175 4.350 0.052 0.000 0.194 201 E C 1.743 178.347 176.600 0.007 0.000 0.997 201 E CA 1.175 57.556 56.400 -0.033 0.000 0.801 201 E CB -0.116 29.620 29.700 0.061 0.000 0.746 201 E HN 0.376 nan 8.360 nan 0.000 0.450 202 I N 0.748 121.297 120.570 -0.034 0.000 2.252 202 I HA -0.213 3.988 4.170 0.052 0.000 0.245 202 I C 2.549 178.628 176.117 -0.064 0.000 1.102 202 I CA 0.879 62.169 61.300 -0.016 0.000 1.385 202 I CB -0.299 37.612 38.000 -0.147 0.000 1.064 202 I HN 0.196 nan 8.210 nan 0.000 0.414 203 A N 0.328 123.068 122.820 -0.132 0.000 1.972 203 A HA -0.259 4.092 4.320 0.052 0.000 0.219 203 A C 2.303 179.801 177.584 -0.143 0.000 1.169 203 A CA 1.808 53.764 52.037 -0.134 0.000 0.635 203 A CB -0.619 18.306 19.000 -0.125 0.000 0.810 203 A HN 0.539 nan 8.150 nan 0.000 0.446 204 E N -1.128 118.956 120.200 -0.194 0.000 2.110 204 E HA -0.177 4.205 4.350 0.052 0.000 0.193 204 E C 0.566 176.935 176.600 -0.385 0.000 0.988 204 E CA 1.056 57.259 56.400 -0.329 0.000 0.804 204 E CB -0.178 29.231 29.700 -0.485 0.000 0.745 204 E HN 0.588 nan 8.360 nan 0.000 0.458 205 F N 0.867 120.760 119.950 -0.094 0.000 2.663 205 F HA 0.246 4.805 4.527 0.052 0.000 0.299 205 F C 0.181 175.908 175.800 -0.123 0.000 1.143 205 F CA -0.022 57.922 58.000 -0.094 0.000 1.387 205 F CB -0.433 38.515 39.000 -0.087 0.000 1.019 205 F HN -0.058 nan 8.300 nan 0.000 0.523 206 N N 1.394 120.075 118.700 -0.033 0.000 2.714 206 N HA -0.246 4.526 4.740 0.052 0.000 0.253 206 N C -0.841 174.542 175.510 -0.212 0.000 1.024 206 N CA 0.782 53.760 53.050 -0.120 0.000 0.726 206 N CB -0.673 37.764 38.487 -0.085 0.000 0.908 206 N HN 0.360 nan 8.380 nan 0.000 0.542 207 D N -1.182 119.083 120.400 -0.226 0.000 2.533 207 D HA 0.507 5.178 4.640 0.052 0.000 0.247 207 D C -0.942 175.123 176.300 -0.392 0.000 1.056 207 D CA -0.369 53.449 54.000 -0.304 0.000 1.054 207 D CB 0.668 41.402 40.800 -0.109 0.000 1.400 207 D HN 0.058 nan 8.370 nan 0.000 0.533 208 Y N -0.138 120.090 120.300 -0.119 0.000 2.446 208 Y HA 0.240 4.819 4.550 0.049 0.000 0.338 208 Y C 0.657 176.451 175.900 -0.177 0.000 1.055 208 Y CA -0.718 57.296 58.100 -0.144 0.000 1.101 208 Y CB 1.578 39.942 38.460 -0.159 0.000 1.221 208 Y HN 0.265 nan 8.280 nan 0.000 0.460 209 D N -0.866 119.510 120.400 -0.040 0.000 2.363 209 D HA 0.077 4.748 4.640 0.052 0.000 0.214 209 D C -0.192 176.104 176.300 -0.007 0.000 1.093 209 D CA 0.046 53.958 54.000 -0.147 0.000 0.837 209 D CB 0.480 40.933 40.800 -0.577 0.000 0.948 209 D HN 0.501 nan 8.370 nan 0.000 0.507 210 Q N 0.437 120.246 119.800 0.016 0.000 2.364 210 Q HA 0.438 4.809 4.340 0.052 0.000 0.251 210 Q C -1.920 174.052 176.000 -0.047 0.000 0.927 210 Q CA -0.716 55.103 55.803 0.026 0.000 0.924 210 Q CB 2.281 31.055 28.738 0.059 0.000 1.419 210 Q HN 0.077 nan 8.270 nan 0.000 0.427 211 V N 0.810 120.693 119.914 -0.052 0.000 3.078 211 V HA 0.759 4.910 4.120 0.052 0.000 0.311 211 V C -1.162 174.937 176.094 0.008 0.000 1.138 211 V CA -0.844 61.411 62.300 -0.075 0.000 1.007 211 V CB 2.446 34.181 31.823 -0.146 0.000 1.045 211 V HN 0.688 nan 8.190 nan 0.000 0.432 212 I N 2.523 123.109 120.570 0.026 0.000 2.499 212 I HA 0.617 4.818 4.170 0.052 0.000 0.288 212 I C -0.768 175.384 176.117 0.058 0.000 1.048 212 I CA -0.582 60.739 61.300 0.035 0.000 1.062 212 I CB 1.932 39.938 38.000 0.011 0.000 1.238 212 I HN 0.531 nan 8.210 nan 0.000 0.426 213 V N 5.005 124.956 119.914 0.061 0.000 2.604 213 V HA 0.576 4.727 4.120 0.052 0.000 0.305 213 V C -0.109 175.992 176.094 0.011 0.000 1.043 213 V CA -0.357 61.972 62.300 0.048 0.000 0.888 213 V CB 2.426 34.299 31.823 0.083 0.000 0.995 213 V HN 0.801 nan 8.190 nan 0.000 0.429 214 T N 6.013 120.563 114.554 -0.007 0.000 2.890 214 T HA 0.623 5.005 4.350 0.052 0.000 0.295 214 T C -0.608 174.079 174.700 -0.021 0.000 0.993 214 T CA -0.316 61.775 62.100 -0.015 0.000 0.979 214 T CB 0.796 69.655 68.868 -0.016 0.000 0.967 214 T HN 0.352 nan 8.240 nan 0.000 0.441 215 L N 2.659 123.870 121.223 -0.020 0.000 2.325 215 L HA 0.655 5.027 4.340 0.052 0.000 0.278 215 L C 0.423 177.284 176.870 -0.016 0.000 1.023 215 L CA -1.110 53.718 54.840 -0.021 0.000 0.811 215 L CB 1.672 43.719 42.059 -0.020 0.000 1.249 215 L HN 0.382 nan 8.230 nan 0.000 0.431 216 R N 1.009 121.500 120.500 -0.014 0.000 2.338 216 R HA 0.571 4.942 4.340 0.052 0.000 0.317 216 R C -0.161 176.136 176.300 -0.005 0.000 0.968 216 R CA -0.375 55.720 56.100 -0.009 0.000 0.849 216 R CB 1.543 31.837 30.300 -0.009 0.000 1.128 216 R HN 0.825 nan 8.270 nan 0.000 0.448 217 G N 0.578 109.377 108.800 -0.001 0.000 2.528 217 G HA2 0.078 4.069 3.960 0.052 0.000 0.289 217 G HA3 0.078 4.069 3.960 0.052 0.000 0.289 217 G C 0.855 175.757 174.900 0.003 0.000 1.192 217 G CA -0.282 44.820 45.100 0.003 0.000 0.921 217 G HN 0.767 nan 8.290 nan 0.000 0.512 218 S N -0.622 115.081 115.700 0.004 0.000 2.440 218 S HA -0.094 4.407 4.470 0.052 0.000 0.238 218 S C 1.385 175.987 174.600 0.003 0.000 1.010 218 S CA 1.243 59.446 58.200 0.003 0.000 0.972 218 S CB -0.048 63.155 63.200 0.004 0.000 0.774 218 S HN 0.534 nan 8.310 nan 0.000 0.501 219 K N 0.410 120.813 120.400 0.005 0.000 2.514 219 K HA 0.364 4.716 4.320 0.052 0.000 0.207 219 K C 0.834 177.438 176.600 0.006 0.000 1.035 219 K CA 0.253 56.542 56.287 0.004 0.000 1.113 219 K CB 0.421 32.923 32.500 0.004 0.000 0.846 219 K HN 0.471 nan 8.250 nan 0.000 0.491 220 G N 1.604 110.408 108.800 0.006 0.000 2.157 220 G HA2 -0.256 3.735 3.960 0.052 0.000 0.248 220 G HA3 -0.256 3.735 3.960 0.052 0.000 0.248 220 G C -0.368 174.539 174.900 0.012 0.000 0.979 220 G CA -0.137 44.968 45.100 0.008 0.000 0.650 220 G HN 0.352 nan 8.290 nan 0.000 0.529 221 E N -0.257 119.949 120.200 0.011 0.000 2.392 221 E HA 0.573 4.954 4.350 0.052 0.000 0.264 221 E C 0.589 177.194 176.600 0.008 0.000 1.024 221 E CA 0.179 56.588 56.400 0.014 0.000 0.903 221 E CB 0.788 30.496 29.700 0.013 0.000 0.963 221 E HN 0.373 nan 8.360 nan 0.000 0.432 222 L N 3.746 124.974 121.223 0.010 0.000 2.319 222 L HA 0.425 4.797 4.340 0.052 0.000 0.281 222 L C -0.862 175.999 176.870 -0.014 0.000 1.005 222 L CA -0.806 54.032 54.840 -0.002 0.000 0.828 222 L CB 0.728 42.786 42.059 -0.002 0.000 1.227 222 L HN 0.398 nan 8.230 nan 0.000 0.415 223 I N 3.137 123.694 120.570 -0.022 0.000 2.336 223 I HA 0.265 4.466 4.170 0.052 0.000 0.292 223 I C -0.039 176.058 176.117 -0.034 0.000 0.991 223 I CA -0.073 61.204 61.300 -0.039 0.000 1.227 223 I CB 1.402 39.379 38.000 -0.037 0.000 1.366 223 I HN 0.446 nan 8.210 nan 0.000 0.466 224 N N 6.856 125.532 118.700 -0.041 0.000 2.443 224 N HA 0.600 5.371 4.740 0.052 0.000 0.269 224 N C -1.355 174.140 175.510 -0.026 0.000 0.985 224 N CA -0.345 52.688 53.050 -0.029 0.000 0.921 224 N CB 0.989 39.458 38.487 -0.031 0.000 1.195 224 N HN 0.461 nan 8.380 nan 0.000 0.492 225 I N 3.042 123.609 120.570 -0.005 0.000 2.378 225 I HA 0.390 4.592 4.170 0.052 0.000 0.291 225 I C -0.620 175.514 176.117 0.027 0.000 0.992 225 I CA -1.093 60.212 61.300 0.008 0.000 1.154 225 I CB 1.805 39.821 38.000 0.028 0.000 1.315 225 I HN 0.158 nan 8.210 nan 0.000 0.448 226 V N 6.174 126.104 119.914 0.027 0.000 2.448 226 V HA 0.483 4.634 4.120 0.052 0.000 0.295 226 V C -0.373 175.754 176.094 0.055 0.000 1.025 226 V CA -0.622 61.701 62.300 0.039 0.000 0.859 226 V CB 1.634 33.477 31.823 0.034 0.000 0.988 226 V HN 0.665 nan 8.190 nan 0.000 0.431 227 N N 2.099 120.835 118.700 0.061 0.000 2.312 227 N HA 0.754 5.526 4.740 0.052 0.000 0.296 227 N C -1.013 174.551 175.510 0.091 0.000 1.193 227 N CA -0.440 52.656 53.050 0.076 0.000 0.773 227 N CB 2.204 40.727 38.487 0.060 0.000 1.435 227 N HN 0.681 nan 8.380 nan 0.000 0.484 228 S N -0.031 115.746 115.700 0.128 0.000 2.535 228 S HA 0.367 4.868 4.470 0.052 0.000 0.272 228 S C -0.262 174.468 174.600 0.216 0.000 1.149 228 S CA -0.578 57.733 58.200 0.184 0.000 0.888 228 S CB 0.964 64.300 63.200 0.227 0.000 1.110 228 S HN 0.397 nan 8.310 nan 0.000 0.463 229 R N 2.213 122.876 120.500 0.271 0.000 2.313 229 R HA 0.165 4.537 4.340 0.052 0.000 0.199 229 R C 0.414 176.916 176.300 0.337 0.000 0.958 229 R CA 0.458 56.730 56.100 0.285 0.000 1.047 229 R CB -0.943 29.507 30.300 0.250 0.000 0.955 229 R HN 0.871 nan 8.270 nan 0.000 0.481 230 H N -4.382 114.745 119.070 0.094 0.000 2.980 230 H HA 0.550 5.131 4.556 0.041 0.000 0.367 230 H C -1.286 173.930 175.328 -0.187 0.000 1.206 230 H CA -1.242 54.717 56.048 -0.149 0.000 1.126 230 H CB 2.060 31.489 29.762 -0.555 0.000 1.838 230 H HN -0.034 nan 8.280 nan 0.000 0.552 231 C N 3.381 122.517 119.300 -0.274 0.000 3.008 231 C HA 0.176 4.668 4.460 0.052 0.000 0.405 231 C C 1.499 176.175 174.990 -0.522 0.000 1.046 231 C CA 0.287 59.014 59.018 -0.484 0.000 1.249 231 C CB 0.390 27.862 27.740 -0.446 0.000 1.656 231 C HN 1.023 nan 8.230 nan 0.000 0.517 232 S N 3.088 118.488 115.700 -0.502 0.000 2.419 232 S HA -0.186 4.315 4.470 0.052 0.000 0.233 232 S C 1.022 175.499 174.600 -0.205 0.000 1.016 232 S CA 1.692 59.715 58.200 -0.295 0.000 0.974 232 S CB -0.465 62.630 63.200 -0.176 0.000 0.786 232 S HN 1.219 nan 8.310 nan 0.000 0.492 233 Y N 0.549 120.791 120.300 -0.096 0.000 2.457 233 Y HA 0.651 5.232 4.550 0.053 0.000 0.263 233 Y C 1.080 176.943 175.900 -0.063 0.000 1.164 233 Y CA -0.724 57.330 58.100 -0.077 0.000 1.274 233 Y CB -0.476 37.942 38.460 -0.069 0.000 1.097 233 Y HN 0.460 nan 8.280 nan 0.000 0.523 234 G N 0.242 108.891 108.800 -0.252 0.000 2.250 234 G HA2 -0.143 3.848 3.960 0.052 0.000 0.252 234 G HA3 -0.143 3.848 3.960 0.052 0.000 0.252 234 G C -2.011 172.854 174.900 -0.058 0.000 1.325 234 G CA -0.772 44.261 45.100 -0.111 0.000 1.091 234 G HN 0.120 nan 8.290 nan 0.000 0.476 235 Y N 2.915 123.169 120.300 -0.076 0.000 2.751 235 Y HA 0.538 5.118 4.550 0.051 0.000 0.333 235 Y C 0.232 176.170 175.900 0.063 0.000 1.122 235 Y CA -1.575 56.520 58.100 -0.008 0.000 1.367 235 Y CB 0.086 38.571 38.460 0.042 0.000 1.242 235 Y HN 0.424 nan 8.280 nan 0.000 0.505 236 D N 4.197 124.651 120.400 0.090 0.000 2.382 236 D HA 0.074 4.746 4.640 0.052 0.000 0.259 236 D C -0.647 175.631 176.300 -0.037 0.000 1.224 236 D CA 0.613 54.667 54.000 0.089 0.000 0.894 236 D CB 0.616 41.512 40.800 0.160 0.000 1.127 236 D HN 0.504 nan 8.370 nan 0.000 0.487 237 Q N 3.896 123.689 119.800 -0.012 0.000 3.244 237 Q HA 0.252 4.623 4.340 0.052 0.000 0.249 237 Q C -0.407 175.728 176.000 0.224 0.000 0.951 237 Q CA -0.356 55.476 55.803 0.050 0.000 0.740 237 Q CB 1.072 29.825 28.738 0.024 0.000 1.334 237 Q HN 0.373 nan 8.270 nan 0.000 0.448 238 R N 0.775 121.355 120.500 0.134 0.000 2.668 238 R HA 0.764 5.135 4.340 0.052 0.000 0.279 238 R C -0.634 175.693 176.300 0.045 0.000 0.976 238 R CA -0.685 55.502 56.100 0.145 0.000 0.978 238 R CB 1.901 32.256 30.300 0.091 0.000 1.133 238 R HN 0.296 nan 8.270 nan 0.000 0.484 239 L N 0.653 121.915 121.223 0.064 0.000 2.455 239 L HA 0.450 4.821 4.340 0.052 0.000 0.264 239 L C -1.511 175.345 176.870 -0.023 0.000 0.968 239 L CA -0.354 54.440 54.840 -0.076 0.000 0.827 239 L CB 2.146 44.050 42.059 -0.258 0.000 1.317 239 L HN 0.719 nan 8.230 nan 0.000 0.407 240 E N 4.070 124.220 120.200 -0.084 0.000 2.241 240 E HA 0.694 5.075 4.350 0.052 0.000 0.263 240 E C -1.677 174.864 176.600 -0.098 0.000 0.882 240 E CA -0.761 55.612 56.400 -0.045 0.000 0.769 240 E CB 1.995 31.688 29.700 -0.013 0.000 1.185 240 E HN 0.735 nan 8.360 nan 0.000 0.415 241 A N 4.951 127.725 122.820 -0.076 0.000 2.258 241 A HA 0.519 4.870 4.320 0.052 0.000 0.316 241 A C -1.450 176.157 177.584 0.038 0.000 1.279 241 A CA -0.560 51.416 52.037 -0.101 0.000 0.876 241 A CB 0.150 19.074 19.000 -0.127 0.000 1.170 241 A HN 0.589 nan 8.150 nan 0.000 0.520 242 F N 3.076 122.978 119.950 -0.079 0.000 2.426 242 F HA 0.686 5.244 4.527 0.053 0.000 0.348 242 F C 0.416 176.197 175.800 -0.032 0.000 1.124 242 F CA -0.231 57.742 58.000 -0.045 0.000 1.008 242 F CB 1.400 40.374 39.000 -0.043 0.000 1.139 242 F HN 0.660 nan 8.300 nan 0.000 0.452 243 G N 2.071 110.381 108.800 -0.817 0.000 2.685 243 G HA2 0.354 4.345 3.960 0.052 0.000 0.298 243 G HA3 0.354 4.345 3.960 0.052 0.000 0.298 243 G C 0.165 174.596 174.900 -0.782 0.000 1.277 243 G CA -0.294 44.437 45.100 -0.616 0.000 0.986 243 G HN 0.764 nan 8.290 nan 0.000 0.487 244 S N -0.975 114.489 115.700 -0.394 0.000 2.442 244 S HA -0.062 4.440 4.470 0.052 0.000 0.236 244 S C 1.345 175.819 174.600 -0.209 0.000 1.007 244 S CA 1.202 59.248 58.200 -0.256 0.000 0.965 244 S CB -0.052 63.074 63.200 -0.124 0.000 0.773 244 S HN 0.501 nan 8.310 nan 0.000 0.504 245 K N 0.830 121.104 120.400 -0.210 0.000 2.438 245 K HA 0.463 4.815 4.320 0.052 0.000 0.205 245 K C 0.469 176.993 176.600 -0.127 0.000 1.033 245 K CA 0.162 56.370 56.287 -0.131 0.000 1.089 245 K CB 1.187 33.636 32.500 -0.086 0.000 0.857 245 K HN 0.470 nan 8.250 nan 0.000 0.522 249 A N 2.245 125.112 122.820 0.077 0.000 2.498 249 A HA 1.002 5.353 4.320 0.052 0.000 0.298 249 A C -1.082 176.570 177.584 0.114 0.000 1.075 249 A CA -0.178 51.910 52.037 0.085 0.000 0.714 249 A CB 2.065 21.103 19.000 0.063 0.000 1.299 249 A HN 0.810 nan 8.150 nan 0.000 0.407 250 A N 1.550 124.467 122.820 0.162 0.000 2.318 250 A HA 0.661 5.012 4.320 0.052 0.000 0.317 250 A C -0.722 176.949 177.584 0.145 0.000 1.159 250 A CA -0.605 51.541 52.037 0.182 0.000 0.799 250 A CB 0.424 19.623 19.000 0.332 0.000 1.194 250 A HN 0.749 nan 8.150 nan 0.000 0.479 251 D N 1.215 121.664 120.400 0.081 0.000 2.383 251 D HA 0.160 4.831 4.640 0.052 0.000 0.248 251 D C 0.006 176.335 176.300 0.048 0.000 1.170 251 D CA -0.163 53.869 54.000 0.054 0.000 0.977 251 D CB 0.613 41.426 40.800 0.022 0.000 1.120 251 D HN 0.510 nan 8.370 nan 0.000 0.481 252 N N -0.011 118.710 118.700 0.036 0.000 2.424 252 N HA 0.259 5.031 4.740 0.052 0.000 0.257 252 N C -0.136 175.374 175.510 0.000 0.000 1.250 252 N CA -0.060 53.008 53.050 0.030 0.000 0.946 252 N CB 0.857 39.371 38.487 0.046 0.000 1.175 252 N HN 0.271 nan 8.380 nan 0.000 0.477 253 I N 1.151 121.728 120.570 0.010 0.000 2.493 253 I HA 0.382 4.583 4.170 0.052 0.000 0.298 253 I C 0.400 176.397 176.117 -0.200 0.000 0.998 253 I CA -0.564 60.736 61.300 0.001 0.000 1.137 253 I CB 1.568 39.665 38.000 0.162 0.000 1.310 253 I HN 0.207 nan 8.210 nan 0.000 0.445 254 R N 5.475 125.789 120.500 -0.311 0.000 2.832 254 R HA 0.410 4.781 4.340 0.052 0.000 0.271 254 R C -1.696 174.221 176.300 -0.638 0.000 0.996 254 R CA -1.425 54.352 56.100 -0.538 0.000 0.977 254 R CB 1.569 31.708 30.300 -0.269 0.000 1.168 254 R HN 0.358 nan 8.270 nan 0.000 0.482 255 P HA -0.113 nan 4.420 nan 0.000 0.219 255 P C 0.224 177.477 177.300 -0.078 0.000 1.150 255 P CA 1.369 64.299 63.100 -0.283 0.000 0.814 255 P CB 0.298 31.902 31.700 -0.159 0.000 0.787 256 T N -4.289 110.203 114.554 -0.104 0.000 2.838 256 T HA 0.417 4.798 4.350 0.052 0.000 0.292 256 T C 0.510 175.178 174.700 -0.053 0.000 1.113 256 T CA -0.182 61.890 62.100 -0.047 0.000 1.008 256 T CB 1.352 70.201 68.868 -0.032 0.000 1.259 256 T HN -0.043 nan 8.240 nan 0.000 0.520 257 T N -1.153 113.384 114.554 -0.027 0.000 3.186 257 T HA 0.365 4.747 4.350 0.052 0.000 0.257 257 T C 0.407 175.096 174.700 -0.019 0.000 1.029 257 T CA -0.400 61.687 62.100 -0.023 0.000 0.916 257 T CB -0.615 68.249 68.868 -0.006 0.000 1.041 257 T HN 0.520 nan 8.240 nan 0.000 0.562 258 V N 2.100 121.998 119.914 -0.027 0.000 2.637 258 V HA 0.412 4.563 4.120 0.052 0.000 0.296 258 V C 0.413 176.482 176.094 -0.040 0.000 1.046 258 V CA -0.362 61.925 62.300 -0.021 0.000 1.066 258 V CB 0.466 32.275 31.823 -0.023 0.000 0.968 258 V HN 0.472 nan 8.190 nan 0.000 0.483 259 R N 3.079 123.561 120.500 -0.030 0.000 2.574 259 R HA 0.495 4.866 4.340 0.052 0.000 0.288 259 R C -0.819 175.390 176.300 -0.152 0.000 1.004 259 R CA -0.864 55.169 56.100 -0.111 0.000 0.895 259 R CB 2.459 32.706 30.300 -0.088 0.000 1.191 259 R HN 0.673 nan 8.270 nan 0.000 0.444 260 K N 2.253 122.499 120.400 -0.257 0.000 2.123 260 K HA 0.360 4.712 4.320 0.052 0.000 0.259 260 K C -1.068 175.286 176.600 -0.410 0.000 0.960 260 K CA -0.614 55.562 56.287 -0.186 0.000 0.872 260 K CB 1.029 33.470 32.500 -0.098 0.000 1.079 260 K HN 0.646 nan 8.250 nan 0.000 0.440 261 H N 2.874 121.934 119.070 -0.017 0.000 2.840 261 H HA 0.238 4.826 4.556 0.053 0.000 0.340 261 H C -0.854 174.466 175.328 -0.014 0.000 1.004 261 H CA -1.027 55.011 56.048 -0.016 0.000 1.288 261 H CB 1.640 31.393 29.762 -0.014 0.000 1.607 261 H HN 0.803 nan 8.280 nan 0.000 0.522 262 N N 0.565 119.312 118.700 0.077 0.000 3.506 262 N HA 0.294 5.065 4.740 0.052 0.000 0.331 262 N C 0.693 176.220 175.510 0.029 0.000 1.631 262 N CA -0.282 52.794 53.050 0.044 0.000 0.786 262 N CB 0.037 38.536 38.487 0.021 0.000 2.023 262 N HN 0.322 nan 8.380 nan 0.000 0.621 263 A N -0.574 122.256 122.820 0.015 0.000 2.067 263 A HA -0.059 4.292 4.320 0.052 0.000 0.219 263 A C 1.584 179.171 177.584 0.004 0.000 1.158 263 A CA 1.345 53.388 52.037 0.009 0.000 0.661 263 A CB -0.840 18.163 19.000 0.005 0.000 0.801 263 A HN 0.707 nan 8.150 nan 0.000 0.452 264 E N -0.192 120.007 120.200 -0.001 0.000 2.051 264 E HA 0.035 4.416 4.350 0.052 0.000 0.189 264 E C 0.475 177.068 176.600 -0.011 0.000 0.979 264 E CA 0.932 57.327 56.400 -0.008 0.000 0.803 264 E CB 0.032 29.723 29.700 -0.014 0.000 0.761 264 E HN 0.676 nan 8.360 nan 0.000 0.451 265 S N -0.671 115.021 115.700 -0.013 0.000 2.595 265 S HA 0.283 4.784 4.470 0.052 0.000 0.270 265 S C -0.433 174.154 174.600 -0.022 0.000 1.145 265 S CA -0.947 57.241 58.200 -0.019 0.000 0.825 265 S CB 1.591 64.769 63.200 -0.037 0.000 1.107 265 S HN 0.096 nan 8.310 nan 0.000 0.461 266 T N -1.526 113.022 114.554 -0.011 0.000 2.949 266 T HA 0.737 5.118 4.350 0.052 0.000 0.287 266 T C -0.218 174.400 174.700 -0.137 0.000 1.034 266 T CA -0.407 61.696 62.100 0.004 0.000 1.018 266 T CB 0.838 69.820 68.868 0.190 0.000 1.135 266 T HN 0.941 nan 8.240 nan 0.000 0.532 267 E N -0.639 119.331 120.200 -0.383 0.000 2.722 267 E HA -0.209 4.172 4.350 0.052 0.000 0.265 267 E C -0.477 175.964 176.600 -0.264 0.000 1.081 267 E CA 0.402 56.616 56.400 -0.310 0.000 0.781 267 E CB -1.711 27.950 29.700 -0.065 0.000 1.372 267 E HN 0.778 nan 8.360 nan 0.000 0.423 268 Q N 0.158 119.774 119.800 -0.306 0.000 2.262 268 Q HA 0.371 4.742 4.340 0.052 0.000 0.272 268 Q C 0.210 176.110 176.000 -0.166 0.000 1.076 268 Q CA 0.522 56.211 55.803 -0.191 0.000 0.905 268 Q CB 0.948 29.590 28.738 -0.159 0.000 1.182 268 Q HN 0.341 nan 8.270 nan 0.000 0.390 269 A N 3.462 126.205 122.820 -0.129 0.000 2.288 269 A HA 0.405 4.756 4.320 0.052 0.000 0.328 269 A C -0.459 177.065 177.584 -0.099 0.000 1.123 269 A CA -0.923 51.049 52.037 -0.109 0.000 0.861 269 A CB 0.811 19.749 19.000 -0.102 0.000 1.272 269 A HN 0.647 nan 8.150 nan 0.000 0.490 270 D N 0.706 121.045 120.400 -0.101 0.000 2.378 270 D HA 0.317 4.988 4.640 0.052 0.000 0.238 270 D C -2.253 173.988 176.300 -0.098 0.000 1.180 270 D CA -0.356 53.583 54.000 -0.101 0.000 0.895 270 D CB -0.223 40.499 40.800 -0.129 0.000 1.192 270 D HN 0.171 nan 8.370 nan 0.000 0.438 271 P HA 0.113 nan 4.420 nan 0.000 0.272 271 P C 0.032 177.283 177.300 -0.081 0.000 1.223 271 P CA -0.276 62.804 63.100 -0.033 0.000 0.784 271 P CB 0.506 32.194 31.700 -0.021 0.000 0.923 272 I N -1.929 118.630 120.570 -0.019 0.000 3.211 272 I HA 0.302 4.503 4.170 0.052 0.000 0.297 272 I C -0.049 176.027 176.117 -0.069 0.000 1.095 272 I CA -0.567 60.683 61.300 -0.083 0.000 1.239 272 I CB 0.057 38.084 38.000 0.045 0.000 1.455 272 I HN 0.019 nan 8.210 nan 0.000 0.630 273 F N 2.120 122.087 119.950 0.029 0.000 2.608 273 F HA 0.017 4.574 4.527 0.051 0.000 0.380 273 F C 1.285 177.083 175.800 -0.002 0.000 1.083 273 F CA 0.432 58.448 58.000 0.027 0.000 1.266 273 F CB -0.451 38.575 39.000 0.043 0.000 1.076 273 F HN 0.555 nan 8.300 nan 0.000 0.574 274 N N 1.489 120.225 118.700 0.061 0.000 2.299 274 N HA 0.121 4.892 4.740 0.052 0.000 0.187 274 N C -0.965 174.147 175.510 -0.662 0.000 1.099 274 N CA 0.185 53.032 53.050 -0.339 0.000 0.867 274 N CB 0.150 38.272 38.487 -0.609 0.000 0.974 274 N HN 0.271 nan 8.380 nan 0.000 0.477 275 F N 0.129 120.056 119.950 -0.038 0.000 2.507 275 F HA 0.239 4.798 4.527 0.054 0.000 0.325 275 F C 0.704 176.370 175.800 -0.222 0.000 1.116 275 F CA -1.397 56.443 58.000 -0.267 0.000 0.930 275 F CB 0.834 39.641 39.000 -0.321 0.000 1.146 275 F HN -0.099 nan 8.300 nan 0.000 0.447 276 F N 1.257 121.213 119.950 0.010 0.000 2.202 276 F HA -0.161 4.396 4.527 0.050 0.000 0.301 276 F C 1.739 177.724 175.800 0.309 0.000 1.082 276 F CA 1.311 59.448 58.000 0.228 0.000 1.313 276 F CB -1.382 37.756 39.000 0.230 0.000 1.024 276 F HN 0.380 nan 8.300 nan 0.000 0.495 277 L N -0.216 120.928 121.223 -0.132 0.000 2.131 277 L HA -0.016 4.355 4.340 0.052 0.000 0.210 277 L C 1.945 178.814 176.870 -0.002 0.000 1.092 277 L CA 1.743 56.599 54.840 0.027 0.000 0.759 277 L CB -1.122 40.774 42.059 -0.272 0.000 0.903 277 L HN 0.176 nan 8.230 nan 0.000 0.435 278 E N 0.228 120.353 120.200 -0.125 0.000 2.051 278 E HA -0.170 4.211 4.350 0.052 0.000 0.189 278 E C 2.245 178.531 176.600 -0.523 0.000 0.979 278 E CA 0.807 56.971 56.400 -0.393 0.000 0.803 278 E CB -0.126 29.259 29.700 -0.524 0.000 0.761 278 E HN 0.346 nan 8.360 nan 0.000 0.451 279 R N 0.528 120.850 120.500 -0.297 0.000 2.096 279 R HA -0.131 4.240 4.340 0.052 0.000 0.235 279 R C 0.764 176.822 176.300 -0.403 0.000 1.127 279 R CA 1.435 57.338 56.100 -0.328 0.000 0.968 279 R CB -0.288 29.848 30.300 -0.272 0.000 0.861 279 R HN 0.179 nan 8.270 nan 0.000 0.440 280 Y N 0.739 121.119 120.300 0.134 0.000 2.708 280 Y HA 0.217 4.798 4.550 0.051 0.000 0.287 280 Y C 1.182 177.158 175.900 0.127 0.000 1.145 280 Y CA -0.763 57.383 58.100 0.077 0.000 1.249 280 Y CB -0.106 38.352 38.460 -0.004 0.000 1.152 280 Y HN 0.184 nan 8.280 nan 0.000 0.532 281 D N 0.895 121.411 120.400 0.193 0.000 2.103 281 D HA -0.251 4.420 4.640 0.052 0.000 0.190 281 D C 2.210 178.614 176.300 0.175 0.000 0.997 281 D CA 1.685 55.791 54.000 0.177 0.000 0.833 281 D CB 0.318 41.135 40.800 0.027 0.000 0.961 281 D HN 0.365 nan 8.370 nan 0.000 0.447 282 A N 1.023 123.913 122.820 0.116 0.000 1.940 282 A HA -0.079 4.272 4.320 0.052 0.000 0.219 282 A C 2.450 180.116 177.584 0.137 0.000 1.176 282 A CA 2.661 54.765 52.037 0.111 0.000 0.631 282 A CB -0.855 18.198 19.000 0.087 0.000 0.814 282 A HN 0.395 nan 8.150 nan 0.000 0.446 283 A N -1.359 121.550 122.820 0.148 0.000 1.877 283 A HA -0.075 4.277 4.320 0.052 0.000 0.216 283 A C 2.082 179.689 177.584 0.040 0.000 1.186 283 A CA 1.614 53.723 52.037 0.119 0.000 0.620 283 A CB -0.834 18.210 19.000 0.073 0.000 0.822 283 A HN 0.557 nan 8.150 nan 0.000 0.443 284 Y N 0.353 120.734 120.300 0.136 0.000 2.181 284 Y HA -0.181 4.400 4.550 0.051 0.000 0.288 284 Y C 2.428 178.350 175.900 0.037 0.000 1.146 284 Y CA 1.824 59.971 58.100 0.077 0.000 1.164 284 Y CB -0.289 38.207 38.460 0.060 0.000 0.982 284 Y HN 0.275 nan 8.280 nan 0.000 0.515 285 K N -0.482 120.036 120.400 0.198 0.000 2.057 285 K HA -0.129 4.223 4.320 0.052 0.000 0.207 285 K C 2.364 178.993 176.600 0.048 0.000 1.049 285 K CA 1.132 57.488 56.287 0.115 0.000 0.931 285 K CB -0.361 32.199 32.500 0.100 0.000 0.714 285 K HN 0.262 nan 8.250 nan 0.000 0.440 286 A N 1.410 124.253 122.820 0.038 0.000 1.969 286 A HA -0.205 4.146 4.320 0.052 0.000 0.218 286 A C 2.041 179.450 177.584 -0.292 0.000 1.169 286 A CA 1.484 53.521 52.037 0.000 0.000 0.635 286 A CB -0.351 18.740 19.000 0.153 0.000 0.810 286 A HN 0.396 nan 8.150 nan 0.000 0.445 287 E N -0.583 119.303 120.200 -0.524 0.000 2.106 287 E HA -0.178 4.203 4.350 0.052 0.000 0.192 287 E C 1.878 178.220 176.600 -0.430 0.000 0.984 287 E CA 1.185 56.952 56.400 -1.056 0.000 0.806 287 E CB -0.166 29.145 29.700 -0.648 0.000 0.750 287 E HN 0.441 nan 8.360 nan 0.000 0.458 288 L N 0.878 122.021 121.223 -0.134 0.000 2.017 288 L HA -0.072 4.299 4.340 0.052 0.000 0.208 288 L C 2.301 179.204 176.870 0.054 0.000 1.073 288 L CA 2.138 56.990 54.840 0.021 0.000 0.745 288 L CB -0.707 41.402 42.059 0.082 0.000 0.894 288 L HN 0.176 nan 8.230 nan 0.000 0.432 289 A N -1.689 121.135 122.820 0.006 0.000 1.908 289 A HA -0.224 4.127 4.320 0.052 0.000 0.218 289 A C 2.274 179.887 177.584 0.048 0.000 1.181 289 A CA 2.343 54.398 52.037 0.030 0.000 0.627 289 A CB -1.228 17.791 19.000 0.032 0.000 0.818 289 A HN 0.505 nan 8.150 nan 0.000 0.445 290 T N -0.892 113.665 114.554 0.005 0.000 2.833 290 T HA -0.103 4.279 4.350 0.052 0.000 0.269 290 T C 1.555 176.389 174.700 0.224 0.000 1.054 290 T CA 1.457 63.615 62.100 0.097 0.000 1.135 290 T CB -0.337 68.560 68.868 0.048 0.000 0.869 290 T HN 0.482 nan 8.240 nan 0.000 0.466 291 F N 2.333 122.274 119.950 -0.015 0.000 2.113 291 F HA 0.136 4.695 4.527 0.053 0.000 0.297 291 F C 2.417 178.298 175.800 0.135 0.000 1.103 291 F CA 0.618 58.623 58.000 0.008 0.000 1.248 291 F CB -0.970 37.928 39.000 -0.171 0.000 0.999 291 F HN 0.138 nan 8.300 nan 0.000 0.475 292 A N -0.114 122.701 122.820 -0.008 0.000 1.908 292 A HA -0.269 4.082 4.320 0.052 0.000 0.218 292 A C 2.141 179.699 177.584 -0.043 0.000 1.181 292 A CA 1.902 53.874 52.037 -0.109 0.000 0.627 292 A CB -1.037 17.946 19.000 -0.030 0.000 0.818 292 A HN 0.503 nan 8.150 nan 0.000 0.445 293 Q N -0.142 119.680 119.800 0.036 0.000 2.084 293 Q HA -0.044 4.328 4.340 0.052 0.000 0.202 293 Q C 1.949 177.967 176.000 0.029 0.000 0.978 293 Q CA 2.161 57.987 55.803 0.039 0.000 0.844 293 Q CB -1.023 27.757 28.738 0.070 0.000 0.898 293 Q HN 0.503 nan 8.270 nan 0.000 0.426 294 G N 0.095 108.965 108.800 0.115 0.000 2.448 294 G HA2 -0.189 3.802 3.960 0.052 0.000 0.219 294 G HA3 -0.189 3.802 3.960 0.052 0.000 0.219 294 G C 1.404 176.224 174.900 -0.132 0.000 1.127 294 G CA 0.836 45.909 45.100 -0.045 0.000 0.766 294 G HN 0.420 nan 8.290 nan 0.000 0.552 295 I N -0.159 120.415 120.570 0.007 0.000 2.353 295 I HA -0.097 4.104 4.170 0.052 0.000 0.248 295 I C 3.031 179.106 176.117 -0.071 0.000 1.119 295 I CA 0.758 62.026 61.300 -0.055 0.000 1.417 295 I CB -0.113 37.776 38.000 -0.187 0.000 1.078 295 I HN 0.091 nan 8.210 nan 0.000 0.421 296 R N 0.559 121.021 120.500 -0.064 0.000 2.062 296 R HA -0.124 4.247 4.340 0.052 0.000 0.229 296 R C 1.882 178.150 176.300 -0.054 0.000 1.128 296 R CA 1.509 57.580 56.100 -0.050 0.000 0.960 296 R CB -0.347 29.932 30.300 -0.035 0.000 0.855 296 R HN 0.310 nan 8.270 nan 0.000 0.432 297 D N -0.621 119.741 120.400 -0.064 0.000 2.117 297 D HA -0.044 4.628 4.640 0.052 0.000 0.198 297 D C 1.319 177.563 176.300 -0.093 0.000 0.982 297 D CA 1.551 55.510 54.000 -0.069 0.000 0.828 297 D CB -0.310 40.449 40.800 -0.068 0.000 0.967 297 D HN 0.466 nan 8.370 nan 0.000 0.464 298 G N 0.445 109.160 108.800 -0.143 0.000 2.153 298 G HA2 -0.314 3.677 3.960 0.052 0.000 0.252 298 G HA3 -0.314 3.677 3.960 0.052 0.000 0.252 298 G C 0.981 175.783 174.900 -0.163 0.000 0.994 298 G CA 0.489 45.499 45.100 -0.150 0.000 0.698 298 G HN 0.227 nan 8.290 nan 0.000 0.521 299 Q N -0.347 119.342 119.800 -0.185 0.000 2.398 299 Q HA 0.387 4.759 4.340 0.052 0.000 0.204 299 Q C 1.527 177.417 176.000 -0.183 0.000 0.932 299 Q CA 1.499 57.216 55.803 -0.143 0.000 0.916 299 Q CB 0.493 29.173 28.738 -0.096 0.000 1.024 299 Q HN 1.856 nan 8.270 nan 0.000 0.504 300 G N -0.022 108.559 108.800 -0.365 0.000 2.354 300 G HA2 0.062 4.053 3.960 0.052 0.000 0.582 300 G HA3 0.062 4.053 3.960 0.052 0.000 0.582 300 G C -1.504 173.097 174.900 -0.499 0.000 1.316 300 G CA -1.041 43.833 45.100 -0.377 0.000 0.995 300 G HN 0.018 nan 8.290 nan 0.000 0.573 301 F N -0.108 119.914 119.950 0.120 0.000 2.593 301 F HA 0.871 5.429 4.527 0.053 0.000 0.320 301 F C 0.594 176.482 175.800 0.146 0.000 1.060 301 F CA -0.556 57.535 58.000 0.152 0.000 0.940 301 F CB 2.638 41.752 39.000 0.191 0.000 1.268 301 F HN 0.684 nan 8.300 nan 0.000 0.475 302 S N 1.983 117.915 115.700 0.387 0.000 2.668 302 S HA 0.641 5.142 4.470 0.052 0.000 0.277 302 S C -3.022 171.744 174.600 0.276 0.000 1.170 302 S CA -1.325 57.026 58.200 0.253 0.000 0.994 302 S CB 1.077 64.378 63.200 0.168 0.000 1.051 302 S HN 0.263 nan 8.310 nan 0.000 0.484 303 P HA 0.254 nan 4.420 nan 0.000 0.269 303 P C -0.655 176.782 177.300 0.228 0.000 1.209 303 P CA -0.237 62.978 63.100 0.192 0.000 0.776 303 P CB 0.401 32.262 31.700 0.269 0.000 0.876 304 N N 0.969 119.798 118.700 0.215 0.000 2.671 304 N HA 0.204 4.975 4.740 0.052 0.000 0.303 304 N C 0.475 176.125 175.510 0.234 0.000 1.277 304 N CA -0.710 52.490 53.050 0.250 0.000 0.933 304 N CB -0.267 38.363 38.487 0.238 0.000 1.190 304 N HN 0.200 nan 8.380 nan 0.000 0.600 305 F N -0.134 119.888 119.950 0.120 0.000 2.126 305 F HA -0.134 4.425 4.527 0.053 0.000 0.299 305 F C 2.232 178.087 175.800 0.091 0.000 1.096 305 F CA 1.815 59.870 58.000 0.091 0.000 1.255 305 F CB -0.020 39.027 39.000 0.078 0.000 0.997 305 F HN 0.650 nan 8.300 nan 0.000 0.479 306 E N 0.663 121.024 120.200 0.270 0.000 2.077 306 E HA -0.203 4.178 4.350 0.052 0.000 0.193 306 E C 1.858 178.498 176.600 0.066 0.000 0.989 306 E CA 1.794 58.292 56.400 0.162 0.000 0.800 306 E CB -0.516 29.281 29.700 0.161 0.000 0.746 306 E HN 0.403 nan 8.360 nan 0.000 0.452 307 D N -0.740 119.714 120.400 0.089 0.000 2.123 307 D HA -0.137 4.534 4.640 0.052 0.000 0.196 307 D C 1.823 178.183 176.300 0.100 0.000 0.992 307 D CA 1.486 55.531 54.000 0.075 0.000 0.833 307 D CB -0.586 40.283 40.800 0.116 0.000 0.954 307 D HN 0.391 nan 8.370 nan 0.000 0.455 308 G N 0.667 109.530 108.800 0.104 0.000 2.422 308 G HA2 -0.159 3.832 3.960 0.052 0.000 0.218 308 G HA3 -0.159 3.832 3.960 0.052 0.000 0.218 308 G C 1.894 176.758 174.900 -0.060 0.000 1.140 308 G CA 0.570 45.715 45.100 0.075 0.000 0.775 308 G HN 0.217 nan 8.290 nan 0.000 0.545 309 V N 1.223 121.052 119.914 -0.142 0.000 2.244 309 V HA -0.122 4.030 4.120 0.052 0.000 0.244 309 V C 2.767 178.843 176.094 -0.031 0.000 1.042 309 V CA 1.585 63.823 62.300 -0.103 0.000 1.006 309 V CB -0.445 31.349 31.823 -0.049 0.000 0.641 309 V HN 0.372 nan 8.190 nan 0.000 0.446 310 I N 0.587 121.150 120.570 -0.013 0.000 2.286 310 I HA -0.223 3.978 4.170 0.052 0.000 0.248 310 I C 2.660 178.759 176.117 -0.030 0.000 1.115 310 I CA 1.359 62.651 61.300 -0.014 0.000 1.392 310 I CB -0.628 37.367 38.000 -0.008 0.000 1.065 310 I HN 0.286 nan 8.210 nan 0.000 0.418 311 A N 0.892 123.687 122.820 -0.041 0.000 1.908 311 A HA -0.229 4.122 4.320 0.052 0.000 0.218 311 A C 2.269 179.846 177.584 -0.013 0.000 1.181 311 A CA 1.719 53.717 52.037 -0.065 0.000 0.627 311 A CB -0.760 18.174 19.000 -0.110 0.000 0.818 311 A HN 0.403 nan 8.150 nan 0.000 0.445 312 L N 0.080 121.307 121.223 0.007 0.000 2.056 312 L HA -0.093 4.278 4.340 0.052 0.000 0.207 312 L C 2.101 178.968 176.870 -0.006 0.000 1.078 312 L CA 2.337 57.181 54.840 0.007 0.000 0.749 312 L CB -0.716 41.340 42.059 -0.005 0.000 0.901 312 L HN 0.512 nan 8.230 nan 0.000 0.433 313 E N -0.450 119.741 120.200 -0.014 0.000 2.153 313 E HA -0.226 4.156 4.350 0.052 0.000 0.194 313 E C 2.232 178.813 176.600 -0.032 0.000 0.988 313 E CA 1.483 57.872 56.400 -0.018 0.000 0.811 313 E CB -0.253 29.439 29.700 -0.013 0.000 0.746 313 E HN 0.532 nan 8.360 nan 0.000 0.466 314 L N 0.377 121.579 121.223 -0.034 0.000 2.072 314 L HA -0.111 4.261 4.340 0.052 0.000 0.205 314 L C 2.592 179.422 176.870 -0.066 0.000 1.079 314 L CA 0.854 55.664 54.840 -0.050 0.000 0.752 314 L CB -0.408 41.624 42.059 -0.045 0.000 0.906 314 L HN 0.123 nan 8.230 nan 0.000 0.436 315 A N 0.274 123.077 122.820 -0.027 0.000 1.902 315 A HA -0.209 4.142 4.320 0.052 0.000 0.217 315 A C 2.049 179.592 177.584 -0.069 0.000 1.181 315 A CA 1.833 53.870 52.037 0.001 0.000 0.623 315 A CB -0.553 18.502 19.000 0.090 0.000 0.818 315 A HN 0.416 nan 8.150 nan 0.000 0.443 316 N N 0.503 119.176 118.700 -0.044 0.000 2.166 316 N HA -0.110 4.662 4.740 0.052 0.000 0.186 316 N C 1.862 177.308 175.510 -0.108 0.000 1.019 316 N CA 1.566 54.586 53.050 -0.051 0.000 0.856 316 N CB -0.578 37.893 38.487 -0.026 0.000 0.993 316 N HN 0.476 nan 8.380 nan 0.000 0.426 317 A N 0.497 123.247 122.820 -0.117 0.000 1.902 317 A HA -0.126 4.225 4.320 0.052 0.000 0.217 317 A C 2.659 180.106 177.584 -0.228 0.000 1.181 317 A CA 1.192 53.150 52.037 -0.131 0.000 0.623 317 A CB -0.987 17.954 19.000 -0.098 0.000 0.818 317 A HN 0.422 nan 8.150 nan 0.000 0.443 318 C N -1.330 117.751 119.300 -0.366 0.000 2.413 318 C HA -0.098 4.393 4.460 0.052 0.000 0.276 318 C C 2.527 176.991 174.990 -0.878 0.000 1.236 318 C CA 1.190 59.797 59.018 -0.686 0.000 1.735 318 C CB -1.452 25.669 27.740 -1.032 0.000 2.031 318 C HN 0.672 nan 8.230 nan 0.000 0.474 319 L N 1.314 122.074 121.223 -0.773 0.000 2.042 319 L HA -0.141 4.230 4.340 0.052 0.000 0.210 319 L C 2.517 179.337 176.870 -0.084 0.000 1.076 319 L CA 2.037 56.718 54.840 -0.264 0.000 0.749 319 L CB -0.932 41.157 42.059 0.049 0.000 0.893 319 L HN 0.409 nan 8.230 nan 0.000 0.432 320 E N -1.489 118.647 120.200 -0.107 0.000 2.110 320 E HA -0.229 4.153 4.350 0.052 0.000 0.193 320 E C 2.220 178.788 176.600 -0.053 0.000 0.988 320 E CA 1.175 57.544 56.400 -0.051 0.000 0.804 320 E CB -0.046 29.622 29.700 -0.053 0.000 0.745 320 E HN 0.572 nan 8.360 nan 0.000 0.458 321 S N -0.339 115.296 115.700 -0.109 0.000 2.368 321 S HA -0.086 4.416 4.470 0.052 0.000 0.224 321 S C 2.019 176.590 174.600 -0.049 0.000 1.029 321 S CA 1.127 59.275 58.200 -0.086 0.000 0.988 321 S CB -0.157 62.968 63.200 -0.125 0.000 0.838 321 S HN 0.398 nan 8.310 nan 0.000 0.462 322 A N 1.002 123.794 122.820 -0.048 0.000 1.902 322 A HA -0.110 4.241 4.320 0.052 0.000 0.217 322 A C 2.138 179.792 177.584 0.116 0.000 1.181 322 A CA 1.584 53.644 52.037 0.039 0.000 0.623 322 A CB -0.759 18.326 19.000 0.142 0.000 0.818 322 A HN 0.719 nan 8.150 nan 0.000 0.443 323 Q N -0.753 119.127 119.800 0.133 0.000 2.119 323 Q HA -0.116 4.255 4.340 0.052 0.000 0.201 323 Q C 2.076 178.117 176.000 0.068 0.000 0.972 323 Q CA 1.856 57.734 55.803 0.125 0.000 0.847 323 Q CB -0.323 28.474 28.738 0.098 0.000 0.903 323 Q HN 0.863 nan 8.270 nan 0.000 0.433 324 T N -4.010 110.567 114.554 0.037 0.000 3.044 324 T HA 0.259 4.640 4.350 0.052 0.000 0.250 324 T C 1.315 176.024 174.700 0.014 0.000 1.081 324 T CA 0.369 62.481 62.100 0.020 0.000 1.040 324 T CB 0.487 69.359 68.868 0.006 0.000 0.962 324 T HN 0.390 nan 8.240 nan 0.000 0.506 325 G N 1.758 110.565 108.800 0.013 0.000 2.249 325 G HA2 -0.257 3.734 3.960 0.052 0.000 0.273 325 G HA3 -0.257 3.734 3.960 0.052 0.000 0.273 325 G C -0.072 174.825 174.900 -0.005 0.000 1.036 325 G CA 0.135 45.238 45.100 0.004 0.000 0.824 325 G HN 0.752 nan 8.290 nan 0.000 0.504 326 R N -1.039 119.454 120.500 -0.012 0.000 2.771 326 R HA 0.581 4.952 4.340 0.052 0.000 0.274 326 R C -0.248 176.036 176.300 -0.026 0.000 0.987 326 R CA -0.757 55.334 56.100 -0.016 0.000 0.908 326 R CB 1.236 31.529 30.300 -0.012 0.000 1.213 326 R HN 0.113 nan 8.270 nan 0.000 0.468 327 T N 1.411 115.950 114.554 -0.025 0.000 2.919 327 T HA 0.203 4.585 4.350 0.052 0.000 0.302 327 T C -0.197 174.484 174.700 -0.032 0.000 1.031 327 T CA -0.162 61.920 62.100 -0.031 0.000 1.127 327 T CB 0.832 69.686 68.868 -0.025 0.000 0.952 327 T HN 0.094 nan 8.240 nan 0.000 0.540 328 V N 3.744 123.634 119.914 -0.041 0.000 2.398 328 V HA 0.302 4.453 4.120 0.052 0.000 0.286 328 V C 0.476 176.551 176.094 -0.032 0.000 1.026 328 V CA -0.759 61.518 62.300 -0.038 0.000 0.868 328 V CB 1.869 33.661 31.823 -0.052 0.000 0.982 328 V HN 0.960 nan 8.190 nan 0.000 0.443 329 T N 6.568 121.107 114.554 -0.024 0.000 2.729 329 T HA 0.329 4.710 4.350 0.052 0.000 0.296 329 T C 1.350 176.039 174.700 -0.019 0.000 0.928 329 T CA -0.215 61.873 62.100 -0.019 0.000 1.045 329 T CB 0.815 69.675 68.868 -0.013 0.000 0.902 329 T HN 0.424 nan 8.240 nan 0.000 0.500 330 L N 2.597 123.809 121.223 -0.019 0.000 2.046 330 L HA -0.008 4.364 4.340 0.052 0.000 0.208 330 L C 1.064 177.928 176.870 -0.010 0.000 1.077 330 L CA 1.006 55.835 54.840 -0.017 0.000 0.747 330 L CB -0.015 42.034 42.059 -0.018 0.000 0.896 330 L HN 0.567 nan 8.230 nan 0.000 0.432 331 N N 0.454 119.150 118.700 -0.007 0.000 2.851 331 N HA 0.226 4.997 4.740 0.052 0.000 0.248 331 N C -2.333 173.175 175.510 -0.003 0.000 1.221 331 N CA -0.988 52.060 53.050 -0.003 0.000 0.847 331 N CB 0.834 39.321 38.487 -0.000 0.000 1.150 331 N HN 0.055 nan 8.380 nan 0.000 0.507 332 P HA 0.052 nan 4.420 nan 0.000 0.256 332 P C 0.405 177.704 177.300 -0.001 0.000 1.189 332 P CA 0.376 63.474 63.100 -0.003 0.000 0.808 332 P CB 0.092 31.790 31.700 -0.004 0.000 0.793 333 A N 0.000 122.819 122.820 -0.001 0.000 2.254 333 A HA 0.000 4.351 4.320 0.052 0.000 0.244 333 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486