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 1szj_1_G DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKAE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK AASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.103 0.000 1.055 1 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 1 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 2 K N 1.410 121.788 120.400 -0.037 0.000 3.451 2 K HA -0.163 4.154 4.320 -0.005 0.000 0.273 2 K C -1.010 175.606 176.600 0.026 0.000 0.944 2 K CA 0.485 56.780 56.287 0.014 0.000 0.734 2 K CB -1.607 30.927 32.500 0.056 0.000 1.437 2 K HN 0.494 nan 8.250 nan 0.000 0.454 3 I N 0.352 120.911 120.570 -0.018 0.000 2.440 3 I HA 0.287 4.454 4.170 -0.005 0.000 0.294 3 I C 1.176 177.256 176.117 -0.061 0.000 0.995 3 I CA -0.264 61.011 61.300 -0.041 0.000 1.306 3 I CB 1.578 39.544 38.000 -0.056 0.000 1.407 3 I HN 0.267 nan 8.210 nan 0.000 0.501 4 G N 6.105 114.801 108.800 -0.173 0.000 2.453 4 G HA2 0.796 4.754 3.960 -0.005 0.000 0.323 4 G HA3 0.796 4.754 3.960 -0.005 0.000 0.323 4 G C -0.978 173.810 174.900 -0.187 0.000 1.198 4 G CA -0.507 44.481 45.100 -0.188 0.000 0.959 4 G HN 0.463 nan 8.290 nan 0.000 0.482 5 I N 0.989 121.598 120.570 0.065 0.000 2.509 5 I HA 0.290 4.457 4.170 -0.005 0.000 0.293 5 I C -0.900 175.394 176.117 0.294 0.000 1.020 5 I CA -0.969 60.398 61.300 0.111 0.000 1.088 5 I CB 2.544 40.645 38.000 0.169 0.000 1.267 5 I HN 0.341 nan 8.210 nan 0.000 0.430 6 N N 4.010 122.863 118.700 0.254 0.000 2.443 6 N HA 0.655 5.392 4.740 -0.005 0.000 0.269 6 N C -0.486 175.214 175.510 0.316 0.000 0.985 6 N CA 0.076 53.348 53.050 0.370 0.000 0.921 6 N CB 1.655 40.385 38.487 0.404 0.000 1.195 6 N HN 0.876 nan 8.380 nan 0.000 0.492 7 G N 2.739 111.734 108.800 0.325 0.000 3.391 7 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.683 7 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.683 7 G C -0.971 174.139 174.900 0.350 0.000 1.071 7 G CA -0.758 44.531 45.100 0.314 0.000 0.904 7 G HN 0.474 nan 8.290 nan 0.000 0.452 8 F N 4.032 124.064 119.950 0.136 0.000 2.611 8 F HA 0.564 5.090 4.527 -0.001 0.000 0.321 8 F C 1.088 176.943 175.800 0.091 0.000 1.208 8 F CA -0.218 57.842 58.000 0.100 0.000 1.249 8 F CB 0.113 39.155 39.000 0.071 0.000 1.514 8 F HN 0.662 nan 8.300 nan 0.000 0.561 9 G N 1.271 110.106 108.800 0.059 0.000 2.641 9 G HA2 0.182 4.140 3.960 -0.005 0.000 0.239 9 G HA3 0.182 4.140 3.960 -0.005 0.000 0.239 9 G C 0.980 175.851 174.900 -0.050 0.000 1.402 9 G CA -0.434 44.671 45.100 0.009 0.000 1.046 9 G HN 0.146 nan 8.290 nan 0.000 0.565 10 R N -0.809 119.693 120.500 0.002 0.000 2.096 10 R HA -0.084 4.253 4.340 -0.005 0.000 0.240 10 R C 2.325 178.644 176.300 0.033 0.000 1.139 10 R CA 0.958 57.071 56.100 0.022 0.000 0.952 10 R CB -0.810 29.528 30.300 0.063 0.000 0.854 10 R HN 0.401 nan 8.270 nan 0.000 0.436 11 I N -0.408 120.197 120.570 0.059 0.000 2.235 11 I HA -0.040 4.127 4.170 -0.005 0.000 0.241 11 I C 2.451 178.611 176.117 0.072 0.000 1.085 11 I CA 1.296 62.654 61.300 0.096 0.000 1.378 11 I CB -1.835 36.251 38.000 0.142 0.000 1.076 11 I HN 0.187 nan 8.210 nan 0.000 0.415 12 G N 1.185 110.030 108.800 0.074 0.000 2.513 12 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.219 12 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.219 12 G C 1.920 176.814 174.900 -0.009 0.000 1.160 12 G CA 0.729 45.891 45.100 0.104 0.000 0.767 12 G HN 0.326 nan 8.290 nan 0.000 0.571 13 R N -0.442 119.885 120.500 -0.288 0.000 2.090 13 R HA 0.176 4.514 4.340 -0.005 0.000 0.228 13 R C 2.625 178.923 176.300 -0.004 0.000 1.110 13 R CA 0.683 56.560 56.100 -0.370 0.000 0.973 13 R CB -0.335 29.665 30.300 -0.500 0.000 0.869 13 R HN 0.333 nan 8.270 nan 0.000 0.440 14 L N 0.163 121.377 121.223 -0.015 0.000 2.240 14 L HA -0.076 4.261 4.340 -0.005 0.000 0.211 14 L C 2.172 179.019 176.870 -0.039 0.000 1.106 14 L CA 0.443 55.277 54.840 -0.010 0.000 0.793 14 L CB -0.120 41.931 42.059 -0.013 0.000 0.927 14 L HN 0.022 nan 8.230 nan 0.000 0.446 15 V N 0.078 119.991 119.914 -0.003 0.000 2.427 15 V HA -0.291 3.827 4.120 -0.005 0.000 0.248 15 V C 2.347 178.450 176.094 0.016 0.000 1.051 15 V CA 1.469 63.760 62.300 -0.014 0.000 1.048 15 V CB -0.172 31.662 31.823 0.018 0.000 0.666 15 V HN 0.367 nan 8.190 nan 0.000 0.456 16 L N -0.405 120.868 121.223 0.083 0.000 1.994 16 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 16 L C 2.917 179.863 176.870 0.126 0.000 1.071 16 L CA 1.813 56.702 54.840 0.083 0.000 0.745 16 L CB -0.322 41.780 42.059 0.072 0.000 0.892 16 L HN 0.260 nan 8.230 nan 0.000 0.431 17 R N -0.514 120.130 120.500 0.240 0.000 2.083 17 R HA -0.211 4.126 4.340 -0.005 0.000 0.237 17 R C 2.266 178.625 176.300 0.098 0.000 1.137 17 R CA 1.531 57.772 56.100 0.235 0.000 0.951 17 R CB -0.585 29.830 30.300 0.191 0.000 0.851 17 R HN 0.473 nan 8.270 nan 0.000 0.434 18 A N 1.234 124.020 122.820 -0.056 0.000 1.908 18 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 18 A C 2.397 179.952 177.584 -0.049 0.000 1.181 18 A CA 1.845 53.803 52.037 -0.132 0.000 0.627 18 A CB -0.690 18.177 19.000 -0.221 0.000 0.818 18 A HN 0.438 nan 8.150 nan 0.000 0.445 19 A N -0.159 122.645 122.820 -0.025 0.000 1.883 19 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 19 A C 2.182 179.773 177.584 0.013 0.000 1.186 19 A CA 1.613 53.639 52.037 -0.019 0.000 0.624 19 A CB -0.698 18.289 19.000 -0.022 0.000 0.822 19 A HN 0.492 nan 8.150 nan 0.000 0.444 20 L N -0.907 120.352 121.223 0.060 0.000 2.083 20 L HA -0.207 4.130 4.340 -0.005 0.000 0.209 20 L C 2.598 179.531 176.870 0.104 0.000 1.083 20 L CA 1.652 56.555 54.840 0.106 0.000 0.752 20 L CB -0.646 41.539 42.059 0.210 0.000 0.899 20 L HN 0.477 nan 8.230 nan 0.000 0.433 21 E N -0.118 120.142 120.200 0.099 0.000 2.110 21 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 21 E C 1.895 178.517 176.600 0.035 0.000 0.988 21 E CA 1.119 57.564 56.400 0.075 0.000 0.804 21 E CB 0.004 29.742 29.700 0.064 0.000 0.745 21 E HN 0.492 nan 8.360 nan 0.000 0.458 22 M N 0.082 119.688 119.600 0.010 0.000 2.453 22 M HA 0.167 4.644 4.480 -0.005 0.000 0.239 22 M C 0.575 176.869 176.300 -0.009 0.000 1.151 22 M CA -0.018 55.278 55.300 -0.008 0.000 0.989 22 M CB 0.847 33.428 32.600 -0.032 0.000 1.548 22 M HN 0.096 nan 8.290 nan 0.000 0.479 26 Q N 1.476 121.245 119.800 -0.052 0.000 2.381 26 Q HA 0.567 4.904 4.340 -0.005 0.000 0.263 26 Q C -1.546 174.428 176.000 -0.044 0.000 1.030 26 Q CA -0.437 55.341 55.803 -0.042 0.000 0.772 26 Q CB 1.386 30.102 28.738 -0.037 0.000 1.232 26 Q HN 0.679 nan 8.270 nan 0.000 0.476 27 V N 4.869 124.756 119.914 -0.045 0.000 2.461 27 V HA 0.104 4.221 4.120 -0.005 0.000 0.275 27 V C 1.042 177.109 176.094 -0.045 0.000 1.047 27 V CA -0.059 62.215 62.300 -0.044 0.000 0.955 27 V CB 1.158 32.948 31.823 -0.054 0.000 0.988 27 V HN 0.772 nan 8.190 nan 0.000 0.471 28 V N 1.470 121.373 119.914 -0.018 0.000 3.645 28 V HA 0.791 4.908 4.120 -0.005 0.000 0.275 28 V C 0.509 176.596 176.094 -0.011 0.000 1.356 28 V CA 0.632 62.924 62.300 -0.013 0.000 1.051 28 V CB 0.187 32.023 31.823 0.022 0.000 0.828 28 V HN 0.934 nan 8.190 nan 0.000 0.441 29 A N -0.469 122.371 122.820 0.034 0.000 2.604 29 A HA 0.838 5.155 4.320 -0.005 0.000 0.295 29 A C -1.319 176.324 177.584 0.099 0.000 1.067 29 A CA -0.400 51.662 52.037 0.041 0.000 0.683 29 A CB 2.197 21.366 19.000 0.283 0.000 1.281 29 A HN 0.434 nan 8.150 nan 0.000 0.407 30 V N 1.183 121.074 119.914 -0.039 0.000 2.876 30 V HA 0.638 4.755 4.120 -0.005 0.000 0.312 30 V C -0.643 175.460 176.094 0.015 0.000 1.085 30 V CA -0.669 61.607 62.300 -0.041 0.000 0.945 30 V CB 2.316 33.882 31.823 -0.427 0.000 1.017 30 V HN 1.009 nan 8.190 nan 0.000 0.428 31 N N 2.005 120.792 118.700 0.145 0.000 2.295 31 N HA 0.561 5.298 4.740 -0.005 0.000 0.293 31 N C -1.930 173.652 175.510 0.120 0.000 1.040 31 N CA -0.400 52.716 53.050 0.110 0.000 0.840 31 N CB 1.867 40.407 38.487 0.088 0.000 1.468 31 N HN 0.720 nan 8.380 nan 0.000 0.478 32 D N 3.788 124.230 120.400 0.070 0.000 2.738 32 D HA 0.227 4.865 4.640 -0.005 0.000 0.218 32 D C -2.149 174.154 176.300 0.004 0.000 1.345 32 D CA -1.471 52.599 54.000 0.116 0.000 0.943 32 D CB 2.435 43.359 40.800 0.207 0.000 1.514 32 D HN 0.348 nan 8.370 nan 0.000 0.585 33 P HA -0.096 nan 4.420 nan 0.000 0.218 33 P C 1.178 178.160 177.300 -0.530 0.000 1.148 33 P CA 0.873 63.715 63.100 -0.431 0.000 0.822 33 P CB 0.040 31.332 31.700 -0.680 0.000 0.784 34 F N -0.526 119.497 119.950 0.121 0.000 2.797 34 F HA 0.272 4.797 4.527 -0.003 0.000 0.302 34 F C 1.298 177.206 175.800 0.180 0.000 1.130 34 F CA 0.190 58.273 58.000 0.140 0.000 1.387 34 F CB -0.300 38.780 39.000 0.133 0.000 1.107 34 F HN -0.213 nan 8.300 nan 0.000 0.577 35 I N 0.269 120.981 120.570 0.237 0.000 2.468 35 I HA 0.450 4.618 4.170 -0.005 0.000 0.284 35 I C -0.053 176.170 176.117 0.176 0.000 1.038 35 I CA -1.006 60.437 61.300 0.237 0.000 1.083 35 I CB 1.208 39.295 38.000 0.145 0.000 1.223 35 I HN -0.105 nan 8.210 nan 0.000 0.443 36 A N 4.454 127.416 122.820 0.237 0.000 2.366 36 A HA 0.271 4.588 4.320 -0.005 0.000 0.249 36 A C 1.043 178.710 177.584 0.138 0.000 1.084 36 A CA -0.308 51.820 52.037 0.151 0.000 0.794 36 A CB 0.483 19.574 19.000 0.150 0.000 1.034 36 A HN 0.822 nan 8.150 nan 0.000 0.491 37 L N 0.635 121.896 121.223 0.064 0.000 2.051 37 L HA -0.212 4.125 4.340 -0.005 0.000 0.214 37 L C 2.488 179.420 176.870 0.103 0.000 1.076 37 L CA 2.943 57.805 54.840 0.036 0.000 0.758 37 L CB -0.603 41.452 42.059 -0.007 0.000 0.890 37 L HN 0.890 nan 8.230 nan 0.000 0.433 38 E N -1.725 118.556 120.200 0.136 0.000 2.208 38 E HA -0.275 4.072 4.350 -0.005 0.000 0.193 38 E C 2.127 178.902 176.600 0.291 0.000 0.988 38 E CA 1.179 57.679 56.400 0.168 0.000 0.828 38 E CB -1.156 28.615 29.700 0.118 0.000 0.763 38 E HN 0.617 nan 8.360 nan 0.000 0.478 39 Y N 1.436 121.824 120.300 0.147 0.000 2.337 39 Y HA 0.132 4.678 4.550 -0.007 0.000 0.293 39 Y C 2.262 178.340 175.900 0.296 0.000 1.123 39 Y CA 0.800 59.032 58.100 0.219 0.000 1.201 39 Y CB -0.238 38.328 38.460 0.177 0.000 1.011 39 Y HN -0.085 nan 8.280 nan 0.000 0.545 40 M N -1.653 118.103 119.600 0.260 0.000 2.175 40 M HA -0.195 4.282 4.480 -0.005 0.000 0.264 40 M C 2.054 178.539 176.300 0.310 0.000 1.063 40 M CA 1.243 56.692 55.300 0.249 0.000 1.119 40 M CB -0.510 32.149 32.600 0.097 0.000 1.377 40 M HN 0.027 nan 8.290 nan 0.000 0.415 41 V N -0.199 119.872 119.914 0.261 0.000 2.252 41 V HA -0.318 3.799 4.120 -0.005 0.000 0.249 41 V C 2.192 178.467 176.094 0.302 0.000 1.056 41 V CA 2.267 64.720 62.300 0.256 0.000 1.022 41 V CB -0.892 31.059 31.823 0.212 0.000 0.641 41 V HN 0.443 nan 8.190 nan 0.000 0.445 42 Y N 0.007 120.463 120.300 0.259 0.000 2.145 42 Y HA -0.249 4.297 4.550 -0.006 0.000 0.286 42 Y C 2.457 178.529 175.900 0.286 0.000 1.145 42 Y CA 1.998 60.290 58.100 0.320 0.000 1.148 42 Y CB -0.284 38.415 38.460 0.399 0.000 0.981 42 Y HN 0.154 nan 8.280 nan 0.000 0.507 43 M N -1.498 118.169 119.600 0.111 0.000 2.229 43 M HA -0.149 4.328 4.480 -0.005 0.000 0.264 43 M C 1.938 178.198 176.300 -0.068 0.000 1.063 43 M CA 1.623 56.881 55.300 -0.070 0.000 1.114 43 M CB -0.418 32.140 32.600 -0.070 0.000 1.387 43 M HN 0.411 nan 8.290 nan 0.000 0.420 44 F N 0.932 120.842 119.950 -0.067 0.000 2.234 44 F HA -0.077 4.449 4.527 -0.002 0.000 0.296 44 F C 2.317 178.036 175.800 -0.135 0.000 1.089 44 F CA 1.412 59.344 58.000 -0.114 0.000 1.343 44 F CB -0.133 38.870 39.000 0.004 0.000 1.040 44 F HN -0.088 nan 8.300 nan 0.000 0.498 45 K N -0.878 119.396 120.400 -0.209 0.000 2.057 45 K HA -0.142 4.175 4.320 -0.005 0.000 0.206 45 K C -0.406 175.837 176.600 -0.595 0.000 1.050 45 K CA 1.020 57.070 56.287 -0.396 0.000 0.935 45 K CB -0.173 32.068 32.500 -0.433 0.000 0.715 45 K HN 0.187 nan 8.250 nan 0.000 0.439 46 Y N 0.580 120.734 120.300 -0.244 0.000 2.331 46 Y HA 0.292 4.839 4.550 -0.005 0.000 0.338 46 Y C -0.661 175.112 175.900 -0.212 0.000 0.992 46 Y CA -1.313 56.648 58.100 -0.232 0.000 1.121 46 Y CB 1.559 39.811 38.460 -0.347 0.000 1.184 46 Y HN -0.040 nan 8.280 nan 0.000 0.469 47 D N 1.224 121.638 120.400 0.022 0.000 2.788 47 D HA 0.198 4.835 4.640 -0.005 0.000 0.247 47 D C -0.030 176.268 176.300 -0.003 0.000 1.236 47 D CA -0.098 53.898 54.000 -0.007 0.000 0.898 47 D CB 1.930 42.730 40.800 0.001 0.000 1.401 47 D HN 0.561 nan 8.370 nan 0.000 0.549 48 S N 1.541 117.230 115.700 -0.018 0.000 2.399 48 S HA -0.100 4.367 4.470 -0.005 0.000 0.231 48 S C 1.726 176.266 174.600 -0.099 0.000 1.022 48 S CA 1.164 59.340 58.200 -0.040 0.000 0.983 48 S CB 0.214 63.395 63.200 -0.031 0.000 0.803 48 S HN 0.559 nan 8.310 nan 0.000 0.480 49 T N 0.418 114.868 114.554 -0.172 0.000 2.939 49 T HA 0.056 4.404 4.350 -0.005 0.000 0.254 49 T C 1.195 175.593 174.700 -0.503 0.000 1.041 49 T CA 0.699 62.577 62.100 -0.371 0.000 1.142 49 T CB -0.141 68.412 68.868 -0.525 0.000 0.874 49 T HN 0.428 nan 8.240 nan 0.000 0.452 50 H N 0.453 119.479 119.070 -0.073 0.000 2.586 50 H HA 0.453 5.010 4.556 0.002 0.000 0.273 50 H C 1.345 176.616 175.328 -0.095 0.000 0.997 50 H CA 0.537 56.513 56.048 -0.119 0.000 1.177 50 H CB 0.127 29.839 29.762 -0.083 0.000 1.471 50 H HN 0.501 nan 8.280 nan 0.000 0.538 51 G N 1.130 109.924 108.800 -0.010 0.000 2.707 51 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.686 51 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.686 51 G C -0.242 174.656 174.900 -0.004 0.000 1.315 51 G CA -0.311 44.783 45.100 -0.011 0.000 0.832 51 G HN 0.248 nan 8.290 nan 0.000 0.573 52 M N 0.442 120.038 119.600 -0.008 0.000 2.228 52 M HA 0.556 5.033 4.480 -0.005 0.000 0.351 52 M C 0.372 176.625 176.300 -0.078 0.000 1.233 52 M CA -0.624 54.647 55.300 -0.048 0.000 1.129 52 M CB 0.354 32.942 32.600 -0.021 0.000 1.604 52 M HN 0.625 nan 8.290 nan 0.000 0.457 53 F N 5.218 125.014 119.950 -0.258 0.000 2.543 53 F HA 0.139 4.663 4.527 -0.006 0.000 0.375 53 F C -0.284 175.443 175.800 -0.120 0.000 1.075 53 F CA 0.248 58.112 58.000 -0.226 0.000 1.225 53 F CB 0.305 39.074 39.000 -0.385 0.000 1.099 53 F HN 0.431 nan 8.300 nan 0.000 0.561 54 K N 5.448 125.381 120.400 -0.778 0.000 2.219 54 K HA 0.581 4.899 4.320 -0.005 0.000 0.280 54 K C 0.084 176.258 176.600 -0.710 0.000 1.104 54 K CA -0.010 55.959 56.287 -0.531 0.000 0.925 54 K CB 0.256 32.536 32.500 -0.367 0.000 1.261 54 K HN 0.902 nan 8.250 nan 0.000 0.445 55 G N 1.395 109.982 108.800 -0.355 0.000 2.339 55 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.302 55 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.302 55 G C -1.794 173.221 174.900 0.192 0.000 1.425 55 G CA -0.961 44.093 45.100 -0.078 0.000 0.899 55 G HN 0.443 nan 8.290 nan 0.000 0.619 56 E N -0.678 119.652 120.200 0.218 0.000 2.283 56 E HA 0.589 4.937 4.350 -0.005 0.000 0.278 56 E C -0.715 176.028 176.600 0.239 0.000 1.027 56 E CA -0.605 55.905 56.400 0.183 0.000 0.843 56 E CB 1.540 31.308 29.700 0.113 0.000 1.062 56 E HN 0.379 nan 8.360 nan 0.000 0.401 57 V N 5.119 125.151 119.914 0.197 0.000 2.577 57 V HA 0.447 4.564 4.120 -0.005 0.000 0.303 57 V C -0.711 175.453 176.094 0.116 0.000 1.042 57 V CA -0.708 61.694 62.300 0.171 0.000 0.872 57 V CB 1.520 33.484 31.823 0.235 0.000 0.998 57 V HN 0.778 nan 8.190 nan 0.000 0.423 58 K N 2.991 123.436 120.400 0.075 0.000 2.579 58 K HA 0.922 5.239 4.320 -0.005 0.000 0.284 58 K C -1.138 175.483 176.600 0.035 0.000 0.990 58 K CA -0.881 55.445 56.287 0.065 0.000 0.880 58 K CB 2.353 34.886 32.500 0.056 0.000 1.488 58 K HN 0.714 nan 8.250 nan 0.000 0.425 59 A N 1.103 123.945 122.820 0.037 0.000 2.260 59 A HA 0.430 4.747 4.320 -0.005 0.000 0.314 59 A C -0.963 176.625 177.584 0.006 0.000 1.257 59 A CA -0.345 51.700 52.037 0.014 0.000 0.871 59 A CB 0.528 19.545 19.000 0.028 0.000 1.166 59 A HN 0.703 nan 8.150 nan 0.000 0.522 60 E N 2.719 122.912 120.200 -0.012 0.000 2.263 60 E HA 0.277 4.624 4.350 -0.005 0.000 0.268 60 E C -1.113 175.473 176.600 -0.022 0.000 0.884 60 E CA -0.580 55.814 56.400 -0.009 0.000 0.766 60 E CB 0.869 30.565 29.700 -0.006 0.000 1.196 60 E HN 0.721 nan 8.360 nan 0.000 0.416 61 D N 3.486 123.876 120.400 -0.017 0.000 2.686 61 D HA -0.227 4.410 4.640 -0.005 0.000 0.235 61 D C 0.718 176.996 176.300 -0.036 0.000 1.160 61 D CA 1.540 55.527 54.000 -0.022 0.000 0.645 61 D CB -1.121 39.666 40.800 -0.021 0.000 1.039 61 D HN 1.000 nan 8.370 nan 0.000 0.423 62 G N -1.467 107.310 108.800 -0.038 0.000 2.184 62 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.264 62 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.264 62 G C 0.390 175.234 174.900 -0.094 0.000 0.975 62 G CA 0.843 45.909 45.100 -0.056 0.000 0.642 62 G HN 1.124 nan 8.290 nan 0.000 0.536 63 A N -0.836 121.929 122.820 -0.092 0.000 2.322 63 A HA 0.891 5.208 4.320 -0.005 0.000 0.327 63 A C -0.336 177.182 177.584 -0.111 0.000 1.134 63 A CA -0.461 51.500 52.037 -0.126 0.000 0.831 63 A CB 1.553 20.486 19.000 -0.111 0.000 1.288 63 A HN 1.397 nan 8.150 nan 0.000 0.472 64 L N 1.516 122.649 121.223 -0.149 0.000 2.264 64 L HA 0.601 4.938 4.340 -0.005 0.000 0.289 64 L C -0.877 175.918 176.870 -0.125 0.000 1.044 64 L CA -0.034 54.723 54.840 -0.139 0.000 0.807 64 L CB 1.211 43.138 42.059 -0.220 0.000 1.192 64 L HN 0.337 nan 8.230 nan 0.000 0.425 65 V N 6.274 126.142 119.914 -0.076 0.000 2.357 65 V HA 0.499 4.616 4.120 -0.005 0.000 0.284 65 V C -0.402 175.668 176.094 -0.040 0.000 1.018 65 V CA -0.597 61.670 62.300 -0.054 0.000 0.841 65 V CB 1.605 33.416 31.823 -0.019 0.000 0.991 65 V HN 0.530 nan 8.190 nan 0.000 0.437 66 V N 3.799 123.678 119.914 -0.058 0.000 2.444 66 V HA 0.426 4.543 4.120 -0.005 0.000 0.294 66 V C 0.099 176.232 176.094 0.064 0.000 1.022 66 V CA -0.605 61.682 62.300 -0.022 0.000 0.850 66 V CB 1.426 33.122 31.823 -0.211 0.000 0.992 66 V HN 0.933 nan 8.190 nan 0.000 0.426 67 D N 4.466 124.959 120.400 0.156 0.000 2.702 67 D HA -0.207 4.430 4.640 -0.005 0.000 0.233 67 D C 1.343 177.688 176.300 0.075 0.000 1.164 67 D CA 2.029 56.115 54.000 0.143 0.000 0.638 67 D CB -0.953 39.964 40.800 0.195 0.000 1.041 67 D HN 1.355 nan 8.370 nan 0.000 0.422 68 G N -1.125 107.705 108.800 0.049 0.000 2.317 68 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.227 68 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.227 68 G C 0.148 175.052 174.900 0.006 0.000 1.042 68 G CA 0.316 45.432 45.100 0.026 0.000 0.623 68 G HN 0.410 nan 8.290 nan 0.000 0.509 69 K N 1.649 122.048 120.400 -0.001 0.000 2.339 69 K HA 0.432 4.749 4.320 -0.005 0.000 0.286 69 K C 0.062 176.631 176.600 -0.051 0.000 1.050 69 K CA -0.450 55.822 56.287 -0.025 0.000 0.956 69 K CB 1.771 34.254 32.500 -0.030 0.000 0.990 69 K HN 0.478 nan 8.250 nan 0.000 0.475 70 K N 3.814 124.182 120.400 -0.052 0.000 2.276 70 K HA 0.259 4.576 4.320 -0.005 0.000 0.283 70 K C -0.746 175.796 176.600 -0.098 0.000 1.044 70 K CA -0.366 55.878 56.287 -0.071 0.000 0.944 70 K CB 0.455 32.922 32.500 -0.055 0.000 1.012 70 K HN 0.604 nan 8.250 nan 0.000 0.472 71 I N 3.374 123.861 120.570 -0.138 0.000 2.447 71 I HA 0.102 4.269 4.170 -0.005 0.000 0.287 71 I C -0.222 175.759 176.117 -0.225 0.000 1.023 71 I CA -0.707 60.489 61.300 -0.173 0.000 1.083 71 I CB 2.260 40.132 38.000 -0.214 0.000 1.245 71 I HN 0.590 nan 8.210 nan 0.000 0.434 72 T N 5.479 119.877 114.554 -0.260 0.000 2.901 72 T HA 0.283 4.630 4.350 -0.005 0.000 0.301 72 T C -0.035 174.299 174.700 -0.611 0.000 1.012 72 T CA -0.183 61.665 62.100 -0.421 0.000 1.135 72 T CB 0.965 69.569 68.868 -0.440 0.000 0.936 72 T HN 0.173 nan 8.240 nan 0.000 0.539 73 V N 4.661 124.209 119.914 -0.610 0.000 2.459 73 V HA 0.581 4.698 4.120 -0.005 0.000 0.295 73 V C -0.690 175.052 176.094 -0.586 0.000 1.029 73 V CA -0.734 61.256 62.300 -0.517 0.000 0.874 73 V CB 1.042 32.681 31.823 -0.307 0.000 0.985 73 V HN 0.692 nan 8.190 nan 0.000 0.438 74 F N 2.237 122.088 119.950 -0.165 0.000 2.556 74 F HA 0.561 5.085 4.527 -0.005 0.000 0.327 74 F C 0.371 176.080 175.800 -0.152 0.000 1.059 74 F CA -1.377 56.514 58.000 -0.181 0.000 0.953 74 F CB 1.740 40.570 39.000 -0.283 0.000 1.227 74 F HN 0.416 nan 8.300 nan 0.000 0.478 75 N N 0.435 119.169 118.700 0.056 0.000 2.672 75 N HA 0.152 4.890 4.740 -0.005 0.000 0.295 75 N C -1.440 174.028 175.510 -0.070 0.000 1.924 75 N CA -0.383 52.651 53.050 -0.027 0.000 0.851 75 N CB 0.689 39.152 38.487 -0.040 0.000 1.281 75 N HN 0.309 nan 8.380 nan 0.000 0.494 76 E N 0.813 120.966 120.200 -0.079 0.000 2.174 76 E HA 0.146 4.493 4.350 -0.005 0.000 0.282 76 E C 0.632 177.177 176.600 -0.091 0.000 0.992 76 E CA -0.346 55.984 56.400 -0.117 0.000 0.803 76 E CB 1.842 31.427 29.700 -0.192 0.000 1.090 76 E HN 0.334 nan 8.360 nan 0.000 0.396 77 M N 2.473 122.021 119.600 -0.086 0.000 2.254 77 M HA -0.082 4.396 4.480 -0.005 0.000 0.265 77 M C 0.145 176.466 176.300 0.035 0.000 1.066 77 M CA 1.425 56.711 55.300 -0.025 0.000 1.123 77 M CB 0.428 33.013 32.600 -0.025 0.000 1.388 77 M HN -0.007 nan 8.290 nan 0.000 0.425 78 K N -0.071 120.302 120.400 -0.046 0.000 2.235 78 K HA 0.301 4.618 4.320 -0.005 0.000 0.266 78 K C -2.280 174.191 176.600 -0.215 0.000 0.980 78 K CA -1.865 54.366 56.287 -0.093 0.000 0.849 78 K CB 0.817 33.268 32.500 -0.082 0.000 1.098 78 K HN -0.117 nan 8.250 nan 0.000 0.445 79 P HA -0.233 nan 4.420 nan 0.000 0.216 79 P C 1.072 178.165 177.300 -0.346 0.000 1.150 79 P CA 1.320 64.123 63.100 -0.495 0.000 0.837 79 P CB 0.301 31.366 31.700 -1.058 0.000 0.786 80 E N -0.894 119.137 120.200 -0.283 0.000 2.338 80 E HA -0.151 4.196 4.350 -0.005 0.000 0.197 80 E C 0.856 177.354 176.600 -0.169 0.000 1.007 80 E CA 1.019 57.312 56.400 -0.179 0.000 0.849 80 E CB -0.949 28.674 29.700 -0.128 0.000 0.774 80 E HN 0.262 nan 8.360 nan 0.000 0.506 81 N N 0.726 119.301 118.700 -0.208 0.000 2.336 81 N HA 0.165 4.902 4.740 -0.005 0.000 0.189 81 N C 0.229 175.521 175.510 -0.363 0.000 1.113 81 N CA 0.121 53.034 53.050 -0.228 0.000 0.858 81 N CB 0.386 38.764 38.487 -0.183 0.000 0.970 81 N HN 0.251 nan 8.380 nan 0.000 0.471 82 I N 2.311 122.587 120.570 -0.489 0.000 2.396 82 I HA 0.144 4.311 4.170 -0.005 0.000 0.289 82 I C -1.917 173.636 176.117 -0.941 0.000 1.056 82 I CA -1.736 59.023 61.300 -0.902 0.000 1.365 82 I CB 1.121 38.397 38.000 -1.206 0.000 1.407 82 I HN -0.286 nan 8.210 nan 0.000 0.509 83 P HA 0.041 nan 4.420 nan 0.000 0.226 83 P C 0.204 177.234 177.300 -0.450 0.000 1.783 83 P CA -0.023 62.701 63.100 -0.627 0.000 0.980 83 P CB -0.246 31.150 31.700 -0.506 0.000 1.967 84 W N 0.948 122.126 121.300 -0.203 0.000 2.342 84 W HA -0.229 4.428 4.660 -0.006 0.000 0.297 84 W C 2.428 178.967 176.519 0.033 0.000 1.213 84 W CA 1.388 58.718 57.345 -0.025 0.000 1.251 84 W CB -1.001 28.446 29.460 -0.020 0.000 1.136 84 W HN 0.207 nan 8.180 nan 0.000 0.526 85 S N 0.238 116.063 115.700 0.208 0.000 2.423 85 S HA -0.140 4.327 4.470 -0.005 0.000 0.231 85 S C 1.514 176.190 174.600 0.128 0.000 1.014 85 S CA 1.137 59.424 58.200 0.146 0.000 0.965 85 S CB -0.419 62.837 63.200 0.094 0.000 0.785 85 S HN 0.326 nan 8.310 nan 0.000 0.495 86 K N 1.692 122.164 120.400 0.120 0.000 2.057 86 K HA 0.089 4.406 4.320 -0.005 0.000 0.207 86 K C 2.440 179.141 176.600 0.168 0.000 1.049 86 K CA 1.254 57.619 56.287 0.129 0.000 0.931 86 K CB -0.470 32.112 32.500 0.138 0.000 0.714 86 K HN 0.498 nan 8.250 nan 0.000 0.440 87 A N 0.387 123.368 122.820 0.268 0.000 2.119 87 A HA 0.092 4.410 4.320 -0.005 0.000 0.217 87 A C 1.459 179.140 177.584 0.161 0.000 1.153 87 A CA 1.130 53.298 52.037 0.218 0.000 0.692 87 A CB -0.375 18.816 19.000 0.318 0.000 0.799 87 A HN 0.454 nan 8.150 nan 0.000 0.458 88 G N -2.054 106.845 108.800 0.165 0.000 2.137 88 G HA2 0.126 4.083 3.960 -0.005 0.000 0.237 88 G HA3 0.126 4.083 3.960 -0.005 0.000 0.237 88 G C 0.233 175.210 174.900 0.129 0.000 1.002 88 G CA 0.301 45.474 45.100 0.122 0.000 0.702 88 G HN 1.570 nan 8.290 nan 0.000 0.515 89 A N -0.470 122.464 122.820 0.190 0.000 2.289 89 A HA 0.774 5.091 4.320 -0.005 0.000 0.298 89 A C 0.896 178.496 177.584 0.026 0.000 1.208 89 A CA 0.480 52.590 52.037 0.122 0.000 0.845 89 A CB 0.550 19.691 19.000 0.234 0.000 1.125 89 A HN 0.426 nan 8.150 nan 0.000 0.517 90 E N 1.279 121.484 120.200 0.008 0.000 2.207 90 E HA 0.057 4.404 4.350 -0.005 0.000 0.197 90 E C -0.784 175.709 176.600 -0.179 0.000 0.914 90 E CA 0.517 56.906 56.400 -0.018 0.000 0.914 90 E CB 0.141 29.937 29.700 0.160 0.000 0.893 90 E HN 0.761 nan 8.360 nan 0.000 0.479 91 Y N 1.616 121.805 120.300 -0.184 0.000 2.404 91 Y HA 0.197 4.744 4.550 -0.005 0.000 0.344 91 Y C -0.059 175.645 175.900 -0.327 0.000 0.970 91 Y CA -0.553 57.423 58.100 -0.208 0.000 1.180 91 Y CB 0.612 38.983 38.460 -0.148 0.000 1.138 91 Y HN -0.033 nan 8.280 nan 0.000 0.510 92 I N 5.042 125.388 120.570 -0.373 0.000 2.315 92 I HA 0.185 4.353 4.170 -0.005 0.000 0.291 92 I C -0.180 175.729 176.117 -0.348 0.000 1.006 92 I CA -0.969 59.980 61.300 -0.585 0.000 1.265 92 I CB 0.937 38.323 38.000 -1.023 0.000 1.387 92 I HN 0.186 nan 8.210 nan 0.000 0.475 93 V N 6.077 125.848 119.914 -0.237 0.000 2.408 93 V HA 0.124 4.241 4.120 -0.005 0.000 0.267 93 V C 0.530 176.582 176.094 -0.069 0.000 1.047 93 V CA -0.463 61.779 62.300 -0.097 0.000 0.937 93 V CB 1.045 32.852 31.823 -0.027 0.000 0.999 93 V HN 0.674 nan 8.190 nan 0.000 0.472 94 E N 4.234 124.427 120.200 -0.011 0.000 2.028 94 E HA 0.263 4.610 4.350 -0.005 0.000 0.266 94 E C 0.500 177.198 176.600 0.164 0.000 0.962 94 E CA -0.280 56.175 56.400 0.092 0.000 0.784 94 E CB 0.675 30.452 29.700 0.129 0.000 1.114 94 E HN 0.648 nan 8.360 nan 0.000 0.414 95 S N 1.393 117.204 115.700 0.184 0.000 2.651 95 S HA 0.023 4.490 4.470 -0.005 0.000 0.246 95 S C 1.169 175.880 174.600 0.186 0.000 1.039 95 S CA 0.066 58.373 58.200 0.179 0.000 1.013 95 S CB -0.120 63.179 63.200 0.166 0.000 0.861 95 S HN 0.469 nan 8.310 nan 0.000 0.485 96 T N -1.944 112.745 114.554 0.225 0.000 3.023 96 T HA 0.327 4.674 4.350 -0.005 0.000 0.266 96 T C 1.857 176.611 174.700 0.091 0.000 1.093 96 T CA 1.023 63.240 62.100 0.195 0.000 1.129 96 T CB -0.706 68.322 68.868 0.267 0.000 0.899 96 T HN 1.240 nan 8.240 nan 0.000 0.491 97 G N -0.024 108.823 108.800 0.079 0.000 2.179 97 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 97 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 97 G C 0.742 175.604 174.900 -0.063 0.000 0.977 97 G CA 0.269 45.381 45.100 0.020 0.000 0.641 97 G HN 0.636 nan 8.290 nan 0.000 0.533 98 V N -0.648 119.155 119.914 -0.186 0.000 3.605 98 V HA 0.426 4.543 4.120 -0.005 0.000 0.284 98 V C 0.314 176.028 176.094 -0.633 0.000 1.386 98 V CA 0.676 62.699 62.300 -0.462 0.000 1.053 98 V CB 0.039 31.485 31.823 -0.628 0.000 0.857 98 V HN 0.282 nan 8.190 nan 0.000 0.436 99 F N 0.317 120.320 119.950 0.087 0.000 2.597 99 F HA 0.271 4.796 4.527 -0.004 0.000 0.336 99 F C 1.475 177.325 175.800 0.083 0.000 1.432 99 F CA -0.242 57.805 58.000 0.078 0.000 1.120 99 F CB 0.257 39.309 39.000 0.088 0.000 1.253 99 F HN 0.017 nan 8.300 nan 0.000 0.546 100 T N -3.955 110.691 114.554 0.154 0.000 3.107 100 T HA 0.085 4.432 4.350 -0.005 0.000 0.249 100 T C 0.853 175.624 174.700 0.118 0.000 1.096 100 T CA 0.352 62.529 62.100 0.128 0.000 1.012 100 T CB -0.400 68.513 68.868 0.076 0.000 0.977 100 T HN 0.286 nan 8.240 nan 0.000 0.527 101 T N -1.000 113.628 114.554 0.124 0.000 2.944 101 T HA 0.601 4.949 4.350 -0.005 0.000 0.284 101 T C 1.351 176.125 174.700 0.124 0.000 1.010 101 T CA -1.009 61.154 62.100 0.106 0.000 1.025 101 T CB 1.082 70.003 68.868 0.088 0.000 1.079 101 T HN 0.048 nan 8.240 nan 0.000 0.516 102 I N 0.237 120.876 120.570 0.115 0.000 2.361 102 I HA -0.125 4.043 4.170 -0.005 0.000 0.251 102 I C 2.779 178.976 176.117 0.133 0.000 1.133 102 I CA 1.474 62.855 61.300 0.134 0.000 1.413 102 I CB -0.326 37.746 38.000 0.121 0.000 1.073 102 I HN 0.874 nan 8.210 nan 0.000 0.424 103 E N 1.454 121.719 120.200 0.109 0.000 2.028 103 E HA -0.227 4.120 4.350 -0.005 0.000 0.191 103 E C 2.177 178.837 176.600 0.101 0.000 0.988 103 E CA 1.251 57.710 56.400 0.098 0.000 0.799 103 E CB 0.152 29.900 29.700 0.080 0.000 0.755 103 E HN 0.379 nan 8.360 nan 0.000 0.447 104 K N -0.062 120.414 120.400 0.127 0.000 2.062 104 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 104 K C 2.161 178.816 176.600 0.092 0.000 1.051 104 K CA 0.883 57.271 56.287 0.168 0.000 0.941 104 K CB -0.087 32.594 32.500 0.302 0.000 0.719 104 K HN 0.108 nan 8.250 nan 0.000 0.440 105 A N 1.066 123.963 122.820 0.128 0.000 2.019 105 A HA -0.120 4.197 4.320 -0.005 0.000 0.219 105 A C 2.137 179.692 177.584 -0.049 0.000 1.164 105 A CA 1.510 53.599 52.037 0.088 0.000 0.644 105 A CB -0.421 18.660 19.000 0.136 0.000 0.805 105 A HN 0.139 nan 8.150 nan 0.000 0.449 106 S N -0.407 115.318 115.700 0.042 0.000 2.469 106 S HA 0.003 4.470 4.470 -0.005 0.000 0.238 106 S C 2.154 176.772 174.600 0.030 0.000 0.998 106 S CA 0.832 59.127 58.200 0.158 0.000 0.957 106 S CB -0.377 63.012 63.200 0.315 0.000 0.764 106 S HN 0.797 nan 8.310 nan 0.000 0.514 107 A N 1.482 124.218 122.820 -0.140 0.000 1.958 107 A HA -0.232 4.086 4.320 -0.005 0.000 0.221 107 A C 1.714 179.133 177.584 -0.275 0.000 1.178 107 A CA 1.666 53.561 52.037 -0.237 0.000 0.642 107 A CB -0.899 17.848 19.000 -0.421 0.000 0.816 107 A HN 0.577 nan 8.150 nan 0.000 0.453 108 H N -1.890 117.059 119.070 -0.202 0.000 2.518 108 H HA -0.096 4.457 4.556 -0.005 0.000 0.289 108 H C 1.581 176.832 175.328 -0.127 0.000 1.051 108 H CA 1.267 57.237 56.048 -0.131 0.000 1.280 108 H CB -0.308 29.283 29.762 -0.286 0.000 1.380 108 H HN 0.605 nan 8.280 nan 0.000 0.566 109 F N 1.063 121.077 119.950 0.108 0.000 2.325 109 F HA -0.053 4.471 4.527 -0.004 0.000 0.299 109 F C 2.373 178.203 175.800 0.051 0.000 1.090 109 F CA 0.539 58.576 58.000 0.061 0.000 1.392 109 F CB -0.108 38.905 39.000 0.022 0.000 1.053 109 F HN -0.040 nan 8.300 nan 0.000 0.521 110 K N 0.019 120.528 120.400 0.181 0.000 2.209 110 K HA -0.081 4.236 4.320 -0.005 0.000 0.204 110 K C 2.074 178.714 176.600 0.067 0.000 1.048 110 K CA 1.214 57.555 56.287 0.089 0.000 0.940 110 K CB -0.659 31.853 32.500 0.019 0.000 0.729 110 K HN 0.378 nan 8.250 nan 0.000 0.451 111 G N -0.973 107.891 108.800 0.107 0.000 3.088 111 G HA2 0.162 4.119 3.960 -0.005 0.000 0.217 111 G HA3 0.162 4.119 3.960 -0.005 0.000 0.217 111 G C 0.743 175.743 174.900 0.166 0.000 1.159 111 G CA 0.468 45.619 45.100 0.084 0.000 0.760 111 G HN 0.378 nan 8.290 nan 0.000 0.550 112 G N -1.203 107.707 108.800 0.183 0.000 2.159 112 G HA2 0.147 4.104 3.960 -0.005 0.000 0.227 112 G HA3 0.147 4.104 3.960 -0.005 0.000 0.227 112 G C 0.536 175.533 174.900 0.161 0.000 0.986 112 G CA 0.101 45.298 45.100 0.161 0.000 0.651 112 G HN 1.265 nan 8.290 nan 0.000 0.523 113 A N -0.045 122.869 122.820 0.157 0.000 2.445 113 A HA 0.656 4.973 4.320 -0.005 0.000 0.242 113 A C 1.336 178.956 177.584 0.059 0.000 1.075 113 A CA 1.079 53.094 52.037 -0.036 0.000 0.777 113 A CB 0.400 19.228 19.000 -0.287 0.000 1.013 113 A HN 0.312 nan 8.150 nan 0.000 0.493 114 K N 0.279 120.635 120.400 -0.074 0.000 2.141 114 K HA 0.093 4.411 4.320 -0.005 0.000 0.202 114 K C -0.013 176.572 176.600 -0.026 0.000 1.045 114 K CA 0.879 57.136 56.287 -0.050 0.000 0.971 114 K CB 0.044 32.423 32.500 -0.201 0.000 0.795 114 K HN 0.540 nan 8.250 nan 0.000 0.459 115 K N 0.486 120.696 120.400 -0.316 0.000 2.469 115 K HA 0.384 4.701 4.320 -0.005 0.000 0.254 115 K C -1.498 174.942 176.600 -0.266 0.000 0.939 115 K CA -0.490 55.642 56.287 -0.259 0.000 0.812 115 K CB 2.675 34.825 32.500 -0.583 0.000 1.301 115 K HN -0.238 nan 8.250 nan 0.000 0.433 116 V N 3.672 123.501 119.914 -0.141 0.000 2.604 116 V HA 0.546 4.663 4.120 -0.005 0.000 0.305 116 V C -0.944 175.127 176.094 -0.038 0.000 1.043 116 V CA -0.860 61.337 62.300 -0.171 0.000 0.888 116 V CB 1.670 33.377 31.823 -0.193 0.000 0.995 116 V HN 0.551 nan 8.190 nan 0.000 0.429 117 I N 5.603 126.150 120.570 -0.039 0.000 2.382 117 I HA 0.406 4.574 4.170 -0.005 0.000 0.285 117 I C -0.265 175.882 176.117 0.051 0.000 1.007 117 I CA -0.242 61.072 61.300 0.023 0.000 1.142 117 I CB 1.387 39.387 38.000 -0.000 0.000 1.289 117 I HN 0.297 nan 8.210 nan 0.000 0.453 118 I N 4.652 125.282 120.570 0.100 0.000 2.416 118 I HA 0.128 4.296 4.170 -0.005 0.000 0.288 118 I C 1.134 177.345 176.117 0.157 0.000 1.051 118 I CA -0.050 61.328 61.300 0.130 0.000 1.375 118 I CB 1.023 39.107 38.000 0.140 0.000 1.407 118 I HN 0.673 nan 8.210 nan 0.000 0.516 119 S N 4.646 120.455 115.700 0.182 0.000 2.849 119 S HA 0.669 5.136 4.470 -0.005 0.000 0.244 119 S C 0.110 174.872 174.600 0.270 0.000 1.297 119 S CA -0.292 58.081 58.200 0.289 0.000 1.241 119 S CB -0.286 63.090 63.200 0.292 0.000 0.958 119 S HN 0.847 nan 8.310 nan 0.000 0.489 120 A N 0.976 123.919 122.820 0.205 0.000 2.586 120 A HA 0.765 5.082 4.320 -0.005 0.000 0.291 120 A C -3.342 174.307 177.584 0.107 0.000 1.062 120 A CA -1.581 50.522 52.037 0.110 0.000 0.666 120 A CB 0.094 19.135 19.000 0.069 0.000 1.281 120 A HN 0.304 nan 8.150 nan 0.000 0.421 121 P HA 0.247 nan 4.420 nan 0.000 0.265 121 P C -0.292 177.041 177.300 0.054 0.000 1.187 121 P CA 0.397 63.527 63.100 0.051 0.000 0.766 121 P CB 0.798 32.511 31.700 0.022 0.000 0.820 122 S N 1.606 117.338 115.700 0.054 0.000 2.513 122 S HA 0.582 5.049 4.470 -0.005 0.000 0.299 122 S C 1.093 175.716 174.600 0.039 0.000 1.087 122 S CA -0.260 57.975 58.200 0.059 0.000 1.012 122 S CB 1.010 64.258 63.200 0.080 0.000 1.044 122 S HN 0.359 nan 8.310 nan 0.000 0.485 123 A N 2.616 125.458 122.820 0.037 0.000 2.067 123 A HA 0.031 4.348 4.320 -0.005 0.000 0.219 123 A C 1.170 178.770 177.584 0.026 0.000 1.158 123 A CA 1.848 53.900 52.037 0.025 0.000 0.661 123 A CB -0.381 18.634 19.000 0.025 0.000 0.801 123 A HN 0.931 nan 8.150 nan 0.000 0.452 124 D N -2.680 117.743 120.400 0.039 0.000 2.368 124 D HA 0.296 4.933 4.640 -0.005 0.000 0.305 124 D C 0.500 176.831 176.300 0.053 0.000 1.143 124 D CA 0.445 54.468 54.000 0.039 0.000 0.847 124 D CB -0.825 40.001 40.800 0.044 0.000 1.357 124 D HN 0.282 nan 8.370 nan 0.000 0.526 125 A N 2.053 124.917 122.820 0.072 0.000 2.388 125 A HA 0.540 4.857 4.320 -0.005 0.000 0.257 125 A C -2.212 175.418 177.584 0.077 0.000 1.095 125 A CA -0.984 51.113 52.037 0.101 0.000 0.791 125 A CB -0.071 19.008 19.000 0.132 0.000 1.029 125 A HN 0.028 nan 8.150 nan 0.000 0.489 126 P HA 0.056 nan 4.420 nan 0.000 0.264 126 P C -0.623 176.613 177.300 -0.108 0.000 1.193 126 P CA 0.661 63.744 63.100 -0.028 0.000 0.763 126 P CB 0.340 32.084 31.700 0.074 0.000 0.810 127 M N 3.383 122.811 119.600 -0.286 0.000 2.209 127 M HA 0.376 4.854 4.480 -0.005 0.000 0.355 127 M C -0.315 175.660 176.300 -0.542 0.000 1.171 127 M CA -0.227 54.934 55.300 -0.231 0.000 1.069 127 M CB 0.524 33.057 32.600 -0.112 0.000 1.622 127 M HN 0.201 nan 8.290 nan 0.000 0.459 128 F N 1.523 121.498 119.950 0.042 0.000 2.522 128 F HA 0.679 5.202 4.527 -0.005 0.000 0.324 128 F C -0.253 175.545 175.800 -0.003 0.000 1.077 128 F CA -0.852 57.157 58.000 0.016 0.000 0.944 128 F CB 1.841 40.843 39.000 0.002 0.000 1.175 128 F HN 0.131 nan 8.300 nan 0.000 0.468 129 V N 1.970 121.967 119.914 0.140 0.000 2.569 129 V HA 0.222 4.340 4.120 -0.005 0.000 0.301 129 V C -0.655 175.471 176.094 0.053 0.000 1.044 129 V CA -1.109 61.233 62.300 0.070 0.000 0.874 129 V CB 1.657 33.500 31.823 0.033 0.000 1.002 129 V HN 0.894 nan 8.190 nan 0.000 0.424 130 C N 4.216 123.523 119.300 0.012 0.000 2.642 130 C HA 0.460 4.917 4.460 -0.005 0.000 0.420 130 C C 1.774 176.752 174.990 -0.020 0.000 1.349 130 C CA 1.353 60.351 59.018 -0.034 0.000 1.821 130 C CB -0.482 27.224 27.740 -0.056 0.000 2.637 130 C HN 1.412 nan 8.230 nan 0.000 0.605 131 G N 2.353 111.133 108.800 -0.032 0.000 2.253 131 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.251 131 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.251 131 G C 0.478 175.375 174.900 -0.005 0.000 0.998 131 G CA 0.531 45.621 45.100 -0.016 0.000 0.621 131 G HN 0.633 nan 8.290 nan 0.000 0.524 132 V N 0.787 120.704 119.914 0.006 0.000 2.854 132 V HA 0.229 4.346 4.120 -0.005 0.000 0.236 132 V C 1.363 177.474 176.094 0.028 0.000 1.157 132 V CA 1.707 64.015 62.300 0.014 0.000 1.187 132 V CB 0.327 32.158 31.823 0.012 0.000 0.949 132 V HN 0.732 nan 8.190 nan 0.000 0.488 133 N N -0.465 118.270 118.700 0.059 0.000 2.475 133 N HA 0.174 4.911 4.740 -0.005 0.000 0.272 133 N C 0.688 176.325 175.510 0.212 0.000 1.482 133 N CA -0.081 53.028 53.050 0.098 0.000 0.863 133 N CB -0.152 38.366 38.487 0.051 0.000 1.400 133 N HN 0.337 nan 8.380 nan 0.000 0.489 134 L N 0.297 121.577 121.223 0.095 0.000 2.201 134 L HA -0.046 4.291 4.340 -0.005 0.000 0.212 134 L C 1.430 178.336 176.870 0.060 0.000 1.105 134 L CA 1.167 55.990 54.840 -0.027 0.000 0.775 134 L CB -0.131 41.643 42.059 -0.475 0.000 0.913 134 L HN 0.114 nan 8.230 nan 0.000 0.440 135 E N 0.544 120.801 120.200 0.096 0.000 2.219 135 E HA -0.223 4.124 4.350 -0.005 0.000 0.198 135 E C 1.774 178.491 176.600 0.194 0.000 0.998 135 E CA 1.065 57.551 56.400 0.143 0.000 0.818 135 E CB -0.231 29.525 29.700 0.093 0.000 0.741 135 E HN 0.400 nan 8.360 nan 0.000 0.477 136 K N -0.208 120.354 120.400 0.271 0.000 2.486 136 K HA -0.036 4.281 4.320 -0.005 0.000 0.194 136 K C 0.126 176.956 176.600 0.384 0.000 1.033 136 K CA -0.015 56.449 56.287 0.294 0.000 1.004 136 K CB -0.055 32.611 32.500 0.277 0.000 0.798 136 K HN 0.182 nan 8.250 nan 0.000 0.495 137 Y N 2.153 122.607 120.300 0.257 0.000 2.359 137 Y HA 0.039 4.587 4.550 -0.004 0.000 0.330 137 Y C 0.006 175.946 175.900 0.066 0.000 1.143 137 Y CA -0.677 57.447 58.100 0.041 0.000 1.318 137 Y CB 0.671 38.905 38.460 -0.377 0.000 1.234 137 Y HN -0.049 nan 8.280 nan 0.000 0.522 138 S N 4.234 119.367 115.700 -0.945 0.000 2.570 138 S HA 0.326 4.793 4.470 -0.005 0.000 0.286 138 S C 0.026 174.098 174.600 -0.879 0.000 1.099 138 S CA -0.734 57.055 58.200 -0.685 0.000 0.913 138 S CB 1.773 64.812 63.200 -0.268 0.000 1.085 138 S HN 0.795 nan 8.310 nan 0.000 0.480 139 K N 0.186 120.323 120.400 -0.438 0.000 2.519 139 K HA -0.088 4.229 4.320 -0.005 0.000 0.196 139 K C 0.459 176.986 176.600 -0.121 0.000 1.041 139 K CA 1.717 57.880 56.287 -0.205 0.000 0.954 139 K CB -0.768 31.698 32.500 -0.056 0.000 0.774 139 K HN 0.773 nan 8.250 nan 0.000 0.480 140 D N 0.184 120.496 120.400 -0.148 0.000 2.349 140 D HA -0.011 4.626 4.640 -0.005 0.000 0.215 140 D C 0.314 176.585 176.300 -0.049 0.000 1.016 140 D CA 0.018 53.971 54.000 -0.080 0.000 0.870 140 D CB 0.056 40.813 40.800 -0.070 0.000 0.917 140 D HN 0.125 nan 8.370 nan 0.000 0.524 141 M N 1.137 120.696 119.600 -0.068 0.000 2.220 141 M HA 0.182 4.659 4.480 -0.005 0.000 0.343 141 M C 0.804 177.196 176.300 0.154 0.000 1.470 141 M CA -0.297 55.041 55.300 0.064 0.000 1.161 141 M CB 1.300 33.965 32.600 0.108 0.000 1.737 141 M HN -0.150 nan 8.290 nan 0.000 0.464 142 K N 2.051 122.534 120.400 0.137 0.000 2.211 142 K HA 0.191 4.508 4.320 -0.005 0.000 0.201 142 K C -0.021 176.750 176.600 0.286 0.000 1.052 142 K CA 0.736 57.136 56.287 0.188 0.000 0.973 142 K CB 0.547 33.109 32.500 0.104 0.000 0.766 142 K HN 0.428 nan 8.250 nan 0.000 0.466 143 V N 2.439 122.507 119.914 0.256 0.000 2.483 143 V HA 0.280 4.397 4.120 -0.005 0.000 0.297 143 V C -0.326 175.902 176.094 0.224 0.000 1.027 143 V CA -0.987 61.446 62.300 0.221 0.000 0.855 143 V CB 1.806 33.763 31.823 0.224 0.000 0.995 143 V HN -0.003 nan 8.190 nan 0.000 0.424 144 V N 1.899 121.943 119.914 0.217 0.000 3.126 144 V HA 0.963 5.080 4.120 -0.005 0.000 0.314 144 V C -0.308 175.922 176.094 0.228 0.000 1.138 144 V CA -0.668 61.809 62.300 0.296 0.000 1.034 144 V CB 2.212 34.252 31.823 0.361 0.000 1.075 144 V HN 0.818 nan 8.190 nan 0.000 0.442 145 S N 0.603 116.456 115.700 0.254 0.000 2.536 145 S HA 0.430 4.897 4.470 -0.005 0.000 0.298 145 S C 0.150 174.879 174.600 0.215 0.000 1.083 145 S CA -0.511 57.803 58.200 0.189 0.000 0.995 145 S CB 1.570 64.853 63.200 0.138 0.000 1.058 145 S HN 1.007 nan 8.310 nan 0.000 0.488 146 N N 2.326 121.135 118.700 0.182 0.000 2.313 146 N HA 0.289 5.026 4.740 -0.005 0.000 0.207 146 N C 0.651 176.296 175.510 0.226 0.000 1.141 146 N CA 0.517 53.657 53.050 0.150 0.000 0.830 146 N CB -0.130 38.353 38.487 -0.007 0.000 1.008 146 N HN 0.954 nan 8.380 nan 0.000 0.481 147 A N 0.332 123.274 122.820 0.204 0.000 6.226 147 A HA -0.232 4.085 4.320 -0.005 0.000 0.254 147 A C 0.280 177.998 177.584 0.223 0.000 2.160 147 A CA 0.655 52.791 52.037 0.165 0.000 0.705 147 A CB -1.835 17.232 19.000 0.112 0.000 1.036 147 A HN 0.582 nan 8.150 nan 0.000 0.366 148 S N -1.507 114.262 115.700 0.116 0.000 2.730 148 S HA 0.505 4.972 4.470 -0.005 0.000 0.284 148 S C 1.512 176.128 174.600 0.027 0.000 1.153 148 S CA 0.234 58.429 58.200 -0.007 0.000 0.995 148 S CB 0.860 64.043 63.200 -0.028 0.000 1.058 148 S HN 2.395 nan 8.310 nan 0.000 0.552 149 C N -0.395 118.816 119.300 -0.147 0.000 2.440 149 C HA 0.017 4.474 4.460 -0.005 0.000 0.278 149 C C 2.488 177.473 174.990 -0.007 0.000 1.295 149 C CA 1.109 60.167 59.018 0.067 0.000 1.738 149 C CB -2.242 25.578 27.740 0.133 0.000 1.987 149 C HN 0.888 nan 8.230 nan 0.000 0.492 150 T N 1.298 115.852 114.554 -0.000 0.000 2.857 150 T HA -0.093 4.255 4.350 -0.005 0.000 0.266 150 T C 1.869 176.453 174.700 -0.193 0.000 1.048 150 T CA 2.202 64.182 62.100 -0.200 0.000 1.139 150 T CB -0.622 68.275 68.868 0.048 0.000 0.874 150 T HN 0.684 nan 8.240 nan 0.000 0.455 151 T N 2.453 116.965 114.554 -0.071 0.000 2.788 151 T HA -0.074 4.274 4.350 -0.005 0.000 0.268 151 T C 1.932 176.603 174.700 -0.047 0.000 1.044 151 T CA 0.788 62.860 62.100 -0.047 0.000 1.139 151 T CB -0.289 68.577 68.868 -0.003 0.000 0.867 151 T HN 0.394 nan 8.240 nan 0.000 0.454 152 N N 0.286 118.980 118.700 -0.011 0.000 2.381 152 N HA -0.066 4.671 4.740 -0.005 0.000 0.182 152 N C 2.064 177.531 175.510 -0.073 0.000 1.025 152 N CA 0.665 53.722 53.050 0.012 0.000 0.888 152 N CB -0.192 38.370 38.487 0.125 0.000 0.965 152 N HN 0.395 nan 8.380 nan 0.000 0.438 153 C N 0.444 119.598 119.300 -0.243 0.000 2.522 153 C HA 0.167 4.624 4.460 -0.005 0.000 0.280 153 C C 2.618 177.507 174.990 -0.168 0.000 1.303 153 C CA -0.119 58.722 59.018 -0.294 0.000 1.709 153 C CB -1.110 26.143 27.740 -0.811 0.000 2.071 153 C HN 0.358 nan 8.230 nan 0.000 0.492 154 L N 1.085 122.206 121.223 -0.169 0.000 2.044 154 L HA 0.016 4.353 4.340 -0.005 0.000 0.205 154 L C 2.903 179.747 176.870 -0.044 0.000 1.075 154 L CA 1.798 56.585 54.840 -0.088 0.000 0.747 154 L CB -0.753 41.259 42.059 -0.078 0.000 0.903 154 L HN 0.447 nan 8.230 nan 0.000 0.435 155 A N 0.471 123.267 122.820 -0.041 0.000 1.908 155 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 155 A C -0.228 177.353 177.584 -0.005 0.000 1.181 155 A CA 1.619 53.644 52.037 -0.020 0.000 0.627 155 A CB -1.789 17.201 19.000 -0.016 0.000 0.818 155 A HN 0.346 nan 8.150 nan 0.000 0.445 156 P HA -0.136 nan 4.420 nan 0.000 0.215 156 P C 1.686 178.997 177.300 0.017 0.000 1.157 156 P CA 1.381 64.488 63.100 0.011 0.000 0.874 156 P CB -0.082 31.630 31.700 0.020 0.000 0.790 157 V N -0.456 119.473 119.914 0.026 0.000 2.427 157 V HA -0.201 3.916 4.120 -0.005 0.000 0.248 157 V C 2.336 178.456 176.094 0.044 0.000 1.051 157 V CA 2.151 64.477 62.300 0.044 0.000 1.048 157 V CB -1.495 30.374 31.823 0.076 0.000 0.666 157 V HN 0.077 nan 8.190 nan 0.000 0.456 158 A N -0.426 122.412 122.820 0.031 0.000 1.930 158 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 158 A C 2.307 179.925 177.584 0.058 0.000 1.175 158 A CA 1.929 53.988 52.037 0.037 0.000 0.627 158 A CB -0.459 18.543 19.000 0.002 0.000 0.815 158 A HN 0.511 nan 8.150 nan 0.000 0.443 159 K N 0.005 120.429 120.400 0.040 0.000 2.044 159 K HA -0.153 4.164 4.320 -0.005 0.000 0.210 159 K C 1.818 178.438 176.600 0.033 0.000 1.049 159 K CA 2.013 58.328 56.287 0.046 0.000 0.927 159 K CB -0.358 32.154 32.500 0.021 0.000 0.713 159 K HN 0.233 nan 8.250 nan 0.000 0.443 160 V N 1.778 121.697 119.914 0.008 0.000 2.295 160 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 160 V C 2.415 178.498 176.094 -0.019 0.000 1.049 160 V CA 1.698 63.979 62.300 -0.032 0.000 1.024 160 V CB -0.403 31.392 31.823 -0.047 0.000 0.648 160 V HN 0.314 nan 8.190 nan 0.000 0.447 161 L N -0.857 120.416 121.223 0.082 0.000 2.017 161 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 161 L C 2.645 179.626 176.870 0.184 0.000 1.073 161 L CA 1.884 56.851 54.840 0.213 0.000 0.745 161 L CB -0.794 41.401 42.059 0.227 0.000 0.894 161 L HN 0.393 nan 8.230 nan 0.000 0.432 162 H N 0.561 119.650 119.070 0.031 0.000 2.293 162 H HA -0.172 4.381 4.556 -0.004 0.000 0.300 162 H C 2.151 177.451 175.328 -0.046 0.000 1.082 162 H CA 1.935 57.990 56.048 0.011 0.000 1.308 162 H CB 0.015 29.779 29.762 0.004 0.000 1.375 162 H HN 0.266 nan 8.280 nan 0.000 0.495 163 E N -0.450 119.683 120.200 -0.111 0.000 2.130 163 E HA -0.175 4.172 4.350 -0.005 0.000 0.196 163 E C 1.878 178.296 176.600 -0.302 0.000 0.998 163 E CA 1.245 57.516 56.400 -0.216 0.000 0.806 163 E CB 0.032 29.641 29.700 -0.152 0.000 0.738 163 E HN 0.572 nan 8.360 nan 0.000 0.459 164 N N -1.046 117.394 118.700 -0.435 0.000 2.402 164 N HA 0.013 4.750 4.740 -0.005 0.000 0.174 164 N C 0.695 175.707 175.510 -0.829 0.000 1.027 164 N CA 0.739 53.313 53.050 -0.793 0.000 0.891 164 N CB 0.401 38.036 38.487 -1.419 0.000 1.016 164 N HN 0.117 nan 8.380 nan 0.000 0.439 165 F N 0.368 120.302 119.950 -0.028 0.000 2.871 165 F HA 0.309 4.834 4.527 -0.005 0.000 0.344 165 F C -0.129 175.683 175.800 0.019 0.000 1.078 165 F CA -0.432 57.567 58.000 -0.000 0.000 1.149 165 F CB 0.238 39.251 39.000 0.021 0.000 1.087 165 F HN -0.180 nan 8.300 nan 0.000 0.557 166 E N 1.778 122.048 120.200 0.117 0.000 7.473 166 E HA -0.198 4.149 4.350 -0.005 0.000 0.374 166 E C -0.955 175.832 176.600 0.312 0.000 0.644 166 E CA -0.012 56.490 56.400 0.170 0.000 1.131 166 E CB -0.279 29.472 29.700 0.085 0.000 0.938 166 E HN 0.320 nan 8.360 nan 0.000 0.266 167 I N 5.998 126.837 120.570 0.448 0.000 2.325 167 I HA 0.054 4.221 4.170 -0.005 0.000 0.291 167 I C 1.543 177.739 176.117 0.133 0.000 1.019 167 I CA -0.556 60.862 61.300 0.197 0.000 1.302 167 I CB 1.237 39.279 38.000 0.069 0.000 1.401 167 I HN 0.423 nan 8.210 nan 0.000 0.485 168 V N 5.581 125.564 119.914 0.115 0.000 2.346 168 V HA -0.049 4.068 4.120 -0.005 0.000 0.244 168 V C 0.624 176.749 176.094 0.053 0.000 1.037 168 V CA 1.292 63.642 62.300 0.082 0.000 1.029 168 V CB -0.573 31.298 31.823 0.080 0.000 0.663 168 V HN 0.917 nan 8.190 nan 0.000 0.454 169 E N -1.195 119.043 120.200 0.063 0.000 2.401 169 E HA 0.586 4.933 4.350 -0.005 0.000 0.280 169 E C -0.710 175.930 176.600 0.066 0.000 1.039 169 E CA -0.508 55.920 56.400 0.047 0.000 0.814 169 E CB 1.880 31.606 29.700 0.044 0.000 1.275 169 E HN 0.165 nan 8.360 nan 0.000 0.448 170 G N 1.022 109.848 108.800 0.044 0.000 2.718 170 G HA2 0.578 4.535 3.960 -0.005 0.000 0.295 170 G HA3 0.578 4.535 3.960 -0.005 0.000 0.295 170 G C -1.600 173.317 174.900 0.029 0.000 1.421 170 G CA -0.844 44.284 45.100 0.046 0.000 0.902 170 G HN 0.349 nan 8.290 nan 0.000 0.501 171 L N 1.759 123.000 121.223 0.030 0.000 2.362 171 L HA 0.619 4.956 4.340 -0.005 0.000 0.275 171 L C -0.053 176.817 176.870 0.001 0.000 0.998 171 L CA -0.723 54.127 54.840 0.016 0.000 0.820 171 L CB 2.307 44.385 42.059 0.032 0.000 1.270 171 L HN 0.454 nan 8.230 nan 0.000 0.415 172 M N 2.551 122.146 119.600 -0.008 0.000 2.336 172 M HA 0.475 4.953 4.480 -0.005 0.000 0.342 172 M C -1.131 175.162 176.300 -0.012 0.000 1.128 172 M CA -0.093 55.200 55.300 -0.012 0.000 1.016 172 M CB 1.791 34.381 32.600 -0.016 0.000 1.665 172 M HN 0.505 nan 8.290 nan 0.000 0.445 173 T N 2.553 117.109 114.554 0.003 0.000 2.829 173 T HA 0.362 4.709 4.350 -0.005 0.000 0.280 173 T C -0.575 174.152 174.700 0.045 0.000 0.999 173 T CA -0.353 61.758 62.100 0.018 0.000 0.983 173 T CB 1.518 70.439 68.868 0.089 0.000 0.968 173 T HN 0.707 nan 8.240 nan 0.000 0.446 174 T N 2.616 117.208 114.554 0.064 0.000 2.771 174 T HA 0.490 4.838 4.350 -0.005 0.000 0.281 174 T C -0.458 174.343 174.700 0.168 0.000 0.982 174 T CA -0.551 61.631 62.100 0.136 0.000 0.978 174 T CB 0.335 69.337 68.868 0.224 0.000 0.930 174 T HN 0.311 nan 8.240 nan 0.000 0.447 175 V N 7.592 127.587 119.914 0.134 0.000 2.353 175 V HA 0.336 4.453 4.120 -0.005 0.000 0.264 175 V C 0.178 176.340 176.094 0.113 0.000 1.049 175 V CA -0.673 61.717 62.300 0.150 0.000 0.896 175 V CB 0.313 32.176 31.823 0.066 0.000 1.025 175 V HN 0.812 nan 8.190 nan 0.000 0.475 176 H N 3.890 122.992 119.070 0.054 0.000 2.495 176 H HA 0.677 5.229 4.556 -0.008 0.000 0.348 176 H C 0.094 175.428 175.328 0.011 0.000 1.113 176 H CA -0.246 55.807 56.048 0.009 0.000 1.195 176 H CB 2.080 31.863 29.762 0.034 0.000 1.521 176 H HN 0.706 nan 8.280 nan 0.000 0.509 177 A N 3.722 126.493 122.820 -0.082 0.000 2.492 177 A HA 0.265 4.582 4.320 -0.005 0.000 0.236 177 A C 0.635 178.323 177.584 0.174 0.000 1.078 177 A CA 0.156 52.200 52.037 0.013 0.000 0.773 177 A CB -0.209 18.740 19.000 -0.085 0.000 1.023 177 A HN 0.607 nan 8.150 nan 0.000 0.504 178 V N -0.021 119.957 119.914 0.107 0.000 3.096 178 V HA 0.627 4.744 4.120 -0.005 0.000 0.306 178 V C 0.436 176.594 176.094 0.106 0.000 1.088 178 V CA 0.364 62.726 62.300 0.103 0.000 1.129 178 V CB 0.538 32.396 31.823 0.058 0.000 1.014 178 V HN 1.445 nan 8.190 nan 0.000 0.486 179 T N -0.342 114.262 114.554 0.083 0.000 2.831 179 T HA 0.761 5.109 4.350 -0.005 0.000 0.287 179 T C 0.931 175.655 174.700 0.041 0.000 1.070 179 T CA -0.300 61.842 62.100 0.070 0.000 1.010 179 T CB 1.416 70.324 68.868 0.067 0.000 1.264 179 T HN 1.372 nan 8.240 nan 0.000 0.532 180 A N 0.496 123.336 122.820 0.035 0.000 2.067 180 A HA 0.057 4.374 4.320 -0.005 0.000 0.219 180 A C 2.243 179.835 177.584 0.012 0.000 1.158 180 A CA 1.914 53.965 52.037 0.024 0.000 0.661 180 A CB -1.574 17.439 19.000 0.023 0.000 0.801 180 A HN 1.113 nan 8.150 nan 0.000 0.452 181 T N -2.442 112.117 114.554 0.008 0.000 3.118 181 T HA 0.102 4.450 4.350 -0.005 0.000 0.260 181 T C 0.881 175.585 174.700 0.006 0.000 1.139 181 T CA 0.259 62.359 62.100 0.000 0.000 1.085 181 T CB -0.156 68.708 68.868 -0.008 0.000 0.934 181 T HN 0.573 nan 8.240 nan 0.000 0.518 182 Q N 0.612 120.420 119.800 0.013 0.000 2.222 182 Q HA 0.447 4.785 4.340 -0.005 0.000 0.211 182 Q C -0.403 175.606 176.000 0.015 0.000 1.013 182 Q CA -0.735 55.079 55.803 0.017 0.000 0.993 182 Q CB 0.654 29.407 28.738 0.025 0.000 1.151 182 Q HN 0.087 nan 8.270 nan 0.000 0.544 183 K N 0.500 120.909 120.400 0.015 0.000 2.259 183 K HA 0.212 4.529 4.320 -0.005 0.000 0.249 183 K C 0.667 177.273 176.600 0.011 0.000 0.942 183 K CA -0.260 56.033 56.287 0.010 0.000 0.816 183 K CB 1.649 34.151 32.500 0.004 0.000 1.155 183 K HN 0.782 nan 8.250 nan 0.000 0.428 184 T N -2.325 112.234 114.554 0.009 0.000 2.857 184 T HA -0.014 4.333 4.350 -0.005 0.000 0.266 184 T C 1.226 175.929 174.700 0.006 0.000 1.048 184 T CA 0.820 62.926 62.100 0.009 0.000 1.139 184 T CB -0.302 68.572 68.868 0.009 0.000 0.874 184 T HN 0.399 nan 8.240 nan 0.000 0.455 185 V N -1.970 117.946 119.914 0.002 0.000 3.158 185 V HA 0.583 4.700 4.120 -0.005 0.000 0.311 185 V C -1.473 174.617 176.094 -0.006 0.000 1.181 185 V CA -1.617 60.682 62.300 -0.002 0.000 1.054 185 V CB 1.494 33.315 31.823 -0.005 0.000 1.085 185 V HN -0.072 nan 8.190 nan 0.000 0.446 186 D N 1.860 122.254 120.400 -0.010 0.000 2.426 186 D HA 0.515 5.152 4.640 -0.005 0.000 0.261 186 D C 0.361 176.643 176.300 -0.030 0.000 1.245 186 D CA 1.526 55.515 54.000 -0.019 0.000 0.917 186 D CB 0.662 41.447 40.800 -0.025 0.000 1.123 186 D HN 1.128 nan 8.370 nan 0.000 0.508 187 G N 1.974 110.755 108.800 -0.032 0.000 2.766 187 G HA2 0.599 4.556 3.960 -0.005 0.000 0.288 187 G HA3 0.599 4.556 3.960 -0.005 0.000 0.288 187 G C -2.923 171.947 174.900 -0.051 0.000 1.408 187 G CA -1.164 43.913 45.100 -0.039 0.000 0.852 187 G HN 0.191 nan 8.290 nan 0.000 0.487 188 P HA 0.320 nan 4.420 nan 0.000 0.282 188 P C -0.717 176.569 177.300 -0.024 0.000 1.274 188 P CA -0.019 63.042 63.100 -0.064 0.000 0.770 188 P CB 1.641 33.305 31.700 -0.061 0.000 0.867 189 S N 2.241 117.939 115.700 -0.003 0.000 2.279 189 S HA 0.462 4.929 4.470 -0.005 0.000 0.176 189 S C 1.156 175.847 174.600 0.151 0.000 1.554 189 S CA -0.231 58.005 58.200 0.059 0.000 1.242 189 S CB -0.072 63.169 63.200 0.068 0.000 1.163 189 S HN 0.433 nan 8.310 nan 0.000 0.449 190 A N 4.046 126.947 122.820 0.134 0.000 1.933 190 A HA -0.008 4.309 4.320 -0.005 0.000 0.218 190 A C 1.979 179.756 177.584 0.321 0.000 1.175 190 A CA 1.141 53.326 52.037 0.246 0.000 0.628 190 A CB -0.171 18.915 19.000 0.144 0.000 0.814 190 A HN 0.610 nan 8.150 nan 0.000 0.444 191 K N -0.357 120.144 120.400 0.168 0.000 2.459 191 K HA 0.039 4.357 4.320 -0.005 0.000 0.193 191 K C -0.506 176.132 176.600 0.064 0.000 1.030 191 K CA 0.560 56.898 56.287 0.084 0.000 1.026 191 K CB -0.007 32.516 32.500 0.038 0.000 0.809 191 K HN 0.500 nan 8.250 nan 0.000 0.504 192 D N -0.989 119.509 120.400 0.164 0.000 2.351 192 D HA 0.057 4.694 4.640 -0.005 0.000 0.235 192 D C 0.154 176.622 176.300 0.281 0.000 1.331 192 D CA -0.403 53.672 54.000 0.125 0.000 0.959 192 D CB -0.041 40.794 40.800 0.058 0.000 1.432 192 D HN -0.237 nan 8.370 nan 0.000 0.544 193 W N 2.530 123.824 121.300 -0.010 0.000 2.338 193 W HA -0.015 4.641 4.660 -0.006 0.000 0.304 193 W C 2.005 178.522 176.519 -0.003 0.000 1.212 193 W CA 0.610 57.951 57.345 -0.006 0.000 1.264 193 W CB -0.558 28.900 29.460 -0.004 0.000 1.142 193 W HN 0.425 nan 8.180 nan 0.000 0.512 194 R N -0.667 119.971 120.500 0.231 0.000 2.120 194 R HA -0.064 4.274 4.340 -0.005 0.000 0.234 194 R C 2.375 178.731 176.300 0.094 0.000 1.123 194 R CA 1.362 57.542 56.100 0.133 0.000 0.975 194 R CB -1.148 29.207 30.300 0.092 0.000 0.866 194 R HN 0.226 nan 8.270 nan 0.000 0.446 195 G N -0.043 108.810 108.800 0.087 0.000 2.598 195 G HA2 -0.121 3.837 3.960 -0.005 0.000 0.215 195 G HA3 -0.121 3.837 3.960 -0.005 0.000 0.215 195 G C 1.213 176.143 174.900 0.050 0.000 1.131 195 G CA 0.591 45.725 45.100 0.056 0.000 0.785 195 G HN 0.437 nan 8.290 nan 0.000 0.539 196 G N -0.132 108.701 108.800 0.056 0.000 2.838 196 G HA2 0.100 4.058 3.960 -0.005 0.000 0.210 196 G HA3 0.100 4.058 3.960 -0.005 0.000 0.210 196 G C 0.901 175.809 174.900 0.014 0.000 1.153 196 G CA -0.499 44.616 45.100 0.024 0.000 0.778 196 G HN 0.128 nan 8.290 nan 0.000 0.539 197 R N 0.739 121.255 120.500 0.027 0.000 2.641 197 R HA 0.246 4.583 4.340 -0.005 0.000 0.269 197 R C 0.823 177.135 176.300 0.020 0.000 1.074 197 R CA -0.497 55.616 56.100 0.020 0.000 1.133 197 R CB -0.050 30.270 30.300 0.034 0.000 1.029 197 R HN 0.071 nan 8.270 nan 0.000 0.488 198 G N 0.683 109.491 108.800 0.013 0.000 2.248 198 G HA2 0.157 4.114 3.960 -0.005 0.000 0.260 198 G HA3 0.157 4.114 3.960 -0.005 0.000 0.260 198 G C 1.051 175.963 174.900 0.020 0.000 1.214 198 G CA 0.305 45.412 45.100 0.013 0.000 0.979 198 G HN 0.675 nan 8.290 nan 0.000 0.454 199 A N 3.353 126.186 122.820 0.022 0.000 1.933 199 A HA 0.123 4.440 4.320 -0.005 0.000 0.218 199 A C 2.694 180.294 177.584 0.026 0.000 1.175 199 A CA 2.176 54.230 52.037 0.028 0.000 0.628 199 A CB -0.368 18.649 19.000 0.029 0.000 0.814 199 A HN 1.281 nan 8.150 nan 0.000 0.444 200 A N -1.061 121.770 122.820 0.018 0.000 2.119 200 A HA -0.057 4.261 4.320 -0.005 0.000 0.217 200 A C 1.938 179.529 177.584 0.012 0.000 1.153 200 A CA 1.356 53.401 52.037 0.014 0.000 0.692 200 A CB -0.299 18.706 19.000 0.009 0.000 0.799 200 A HN 0.669 nan 8.150 nan 0.000 0.458 201 Q N -0.560 119.248 119.800 0.013 0.000 2.396 201 Q HA 0.159 4.496 4.340 -0.005 0.000 0.209 201 Q C -0.428 175.580 176.000 0.014 0.000 0.906 201 Q CA 0.059 55.868 55.803 0.011 0.000 0.927 201 Q CB 0.416 29.159 28.738 0.009 0.000 1.069 201 Q HN 0.476 nan 8.270 nan 0.000 0.523 202 N N 0.364 119.078 118.700 0.023 0.000 2.240 202 N HA 0.387 5.124 4.740 -0.005 0.000 0.302 202 N C -1.119 174.416 175.510 0.041 0.000 1.106 202 N CA -0.490 52.578 53.050 0.030 0.000 0.778 202 N CB 2.039 40.549 38.487 0.038 0.000 1.431 202 N HN -0.016 nan 8.380 nan 0.000 0.479 203 I N 2.269 122.862 120.570 0.039 0.000 2.337 203 I HA 0.298 4.466 4.170 -0.005 0.000 0.291 203 I C 0.057 176.247 176.117 0.122 0.000 1.046 203 I CA -0.141 61.196 61.300 0.061 0.000 1.324 203 I CB 0.519 38.509 38.000 -0.017 0.000 1.409 203 I HN 0.242 nan 8.210 nan 0.000 0.494 204 I N 8.846 129.516 120.570 0.167 0.000 2.390 204 I HA 0.316 4.484 4.170 -0.005 0.000 0.283 204 I C -2.322 173.908 176.117 0.189 0.000 1.016 204 I CA -2.093 59.297 61.300 0.150 0.000 1.151 204 I CB 1.406 39.463 38.000 0.095 0.000 1.293 204 I HN 0.216 nan 8.210 nan 0.000 0.458 205 P HA 0.072 nan 4.420 nan 0.000 0.266 205 P C -0.443 176.811 177.300 -0.075 0.000 1.195 205 P CA 0.274 63.354 63.100 -0.033 0.000 0.768 205 P CB 0.808 32.501 31.700 -0.013 0.000 0.838 206 S N 1.116 116.713 115.700 -0.171 0.000 2.596 206 S HA 0.568 5.035 4.470 -0.005 0.000 0.270 206 S C -0.857 173.652 174.600 -0.152 0.000 1.155 206 S CA -0.512 57.615 58.200 -0.121 0.000 0.827 206 S CB 0.888 64.032 63.200 -0.094 0.000 1.130 206 S HN 0.251 nan 8.310 nan 0.000 0.467 207 S N 1.043 116.674 115.700 -0.115 0.000 2.672 207 S HA 0.801 5.268 4.470 -0.005 0.000 0.276 207 S C -0.513 174.027 174.600 -0.101 0.000 1.207 207 S CA -0.457 57.679 58.200 -0.106 0.000 1.002 207 S CB 1.587 64.736 63.200 -0.085 0.000 0.998 207 S HN 0.748 nan 8.310 nan 0.000 0.542 208 T N -0.517 113.985 114.554 -0.086 0.000 3.041 208 T HA 0.536 4.884 4.350 -0.005 0.000 0.321 208 T C 0.681 175.347 174.700 -0.056 0.000 1.184 208 T CA -0.261 61.796 62.100 -0.073 0.000 1.050 208 T CB 1.066 69.895 68.868 -0.065 0.000 1.159 208 T HN 0.585 nan 8.240 nan 0.000 0.469 209 G N 1.571 110.343 108.800 -0.047 0.000 2.744 209 G HA2 0.350 4.308 3.960 -0.005 0.000 0.211 209 G HA3 0.350 4.308 3.960 -0.005 0.000 0.211 209 G C 1.708 176.588 174.900 -0.033 0.000 1.146 209 G CA 0.801 45.878 45.100 -0.038 0.000 0.787 209 G HN 1.090 nan 8.290 nan 0.000 0.534 210 A N 1.627 124.428 122.820 -0.032 0.000 1.909 210 A HA -0.075 4.242 4.320 -0.005 0.000 0.221 210 A C 2.749 180.313 177.584 -0.033 0.000 1.223 210 A CA 2.814 54.833 52.037 -0.029 0.000 0.658 210 A CB -0.919 18.064 19.000 -0.028 0.000 0.831 210 A HN 0.910 nan 8.150 nan 0.000 0.462 211 A N -1.150 121.649 122.820 -0.034 0.000 2.014 211 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 211 A C 2.074 179.637 177.584 -0.035 0.000 1.163 211 A CA 1.650 53.667 52.037 -0.034 0.000 0.652 211 A CB -0.318 18.663 19.000 -0.031 0.000 0.808 211 A HN 0.612 nan 8.150 nan 0.000 0.449 212 K N -0.128 120.252 120.400 -0.033 0.000 2.031 212 K HA 0.027 4.344 4.320 -0.005 0.000 0.205 212 K C 2.289 178.869 176.600 -0.034 0.000 1.049 212 K CA 1.040 57.307 56.287 -0.033 0.000 0.939 212 K CB -0.346 32.136 32.500 -0.030 0.000 0.717 212 K HN 0.373 nan 8.250 nan 0.000 0.438 213 A N 1.254 124.055 122.820 -0.031 0.000 2.032 213 A HA -0.142 4.175 4.320 -0.005 0.000 0.221 213 A C 2.301 179.863 177.584 -0.037 0.000 1.165 213 A CA 1.426 53.444 52.037 -0.031 0.000 0.645 213 A CB -0.743 18.243 19.000 -0.023 0.000 0.807 213 A HN 0.094 nan 8.150 nan 0.000 0.453 214 V N -0.262 119.629 119.914 -0.038 0.000 2.594 214 V HA -0.172 3.945 4.120 -0.005 0.000 0.253 214 V C 2.672 178.737 176.094 -0.048 0.000 1.069 214 V CA 1.686 63.961 62.300 -0.042 0.000 1.082 214 V CB -1.175 30.623 31.823 -0.042 0.000 0.680 214 V HN 0.637 nan 8.190 nan 0.000 0.469 215 G N -0.260 108.511 108.800 -0.048 0.000 2.443 215 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.219 215 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.219 215 G C 1.649 176.521 174.900 -0.047 0.000 1.131 215 G CA 0.514 45.584 45.100 -0.050 0.000 0.775 215 G HN 0.493 nan 8.290 nan 0.000 0.547 216 K N -0.277 120.093 120.400 -0.050 0.000 2.243 216 K HA 0.160 4.477 4.320 -0.005 0.000 0.201 216 K C 2.357 178.910 176.600 -0.078 0.000 1.051 216 K CA 0.264 56.515 56.287 -0.060 0.000 0.970 216 K CB 0.154 32.617 32.500 -0.062 0.000 0.755 216 K HN 0.185 nan 8.250 nan 0.000 0.465 217 V N 1.325 121.195 119.914 -0.074 0.000 2.535 217 V HA -0.008 4.110 4.120 -0.005 0.000 0.246 217 V C 0.940 177.004 176.094 -0.049 0.000 1.045 217 V CA 1.025 63.278 62.300 -0.079 0.000 1.058 217 V CB 0.040 31.826 31.823 -0.062 0.000 0.689 217 V HN 0.183 nan 8.190 nan 0.000 0.461 218 I N 0.538 121.084 120.570 -0.039 0.000 2.464 218 I HA 0.239 4.406 4.170 -0.005 0.000 0.277 218 I C -1.994 174.106 176.117 -0.029 0.000 1.040 218 I CA -1.531 59.757 61.300 -0.021 0.000 1.153 218 I CB 2.032 40.021 38.000 -0.019 0.000 1.274 218 I HN 0.084 nan 8.210 nan 0.000 0.469 219 P HA -0.138 nan 4.420 nan 0.000 0.218 219 P C 0.836 178.127 177.300 -0.016 0.000 1.149 219 P CA 1.203 64.291 63.100 -0.019 0.000 0.817 219 P CB 0.263 31.957 31.700 -0.010 0.000 0.785 220 E N -0.840 119.362 120.200 0.003 0.000 2.409 220 E HA -0.051 4.296 4.350 -0.005 0.000 0.198 220 E C 1.409 177.961 176.600 -0.080 0.000 1.024 220 E CA 0.646 57.055 56.400 0.016 0.000 0.861 220 E CB -0.786 28.997 29.700 0.139 0.000 0.788 220 E HN 0.297 nan 8.360 nan 0.000 0.521 221 L N 0.585 121.730 121.223 -0.129 0.000 2.607 221 L HA 0.133 4.470 4.340 -0.005 0.000 0.228 221 L C 0.330 177.144 176.870 -0.094 0.000 1.123 221 L CA -0.353 54.383 54.840 -0.174 0.000 0.890 221 L CB 0.039 41.982 42.059 -0.195 0.000 1.103 221 L HN 0.027 nan 8.230 nan 0.000 0.468 222 D N 0.871 121.234 120.400 -0.062 0.000 2.502 222 D HA 0.197 4.834 4.640 -0.005 0.000 0.249 222 D C 1.304 177.582 176.300 -0.036 0.000 1.188 222 D CA 1.491 55.465 54.000 -0.043 0.000 0.890 222 D CB 0.541 41.322 40.800 -0.031 0.000 1.140 222 D HN 0.316 nan 8.370 nan 0.000 0.505 223 G N 3.786 112.566 108.800 -0.033 0.000 2.176 223 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.253 223 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.253 223 G C 0.965 175.850 174.900 -0.025 0.000 0.979 223 G CA 0.455 45.540 45.100 -0.025 0.000 0.641 223 G HN 0.582 nan 8.290 nan 0.000 0.530 224 K N -1.026 119.353 120.400 -0.035 0.000 2.358 224 K HA 0.482 4.799 4.320 -0.005 0.000 0.197 224 K C -0.197 176.389 176.600 -0.024 0.000 1.025 224 K CA 0.014 56.283 56.287 -0.030 0.000 1.104 224 K CB 0.657 33.126 32.500 -0.051 0.000 0.855 224 K HN 0.231 nan 8.250 nan 0.000 0.531 225 L N -0.140 121.066 121.223 -0.027 0.000 2.455 225 L HA 0.396 4.733 4.340 -0.005 0.000 0.264 225 L C -0.450 176.406 176.870 -0.022 0.000 0.968 225 L CA -0.231 54.595 54.840 -0.023 0.000 0.827 225 L CB 2.138 44.178 42.059 -0.033 0.000 1.317 225 L HN -0.162 nan 8.230 nan 0.000 0.407 226 T N 0.909 115.453 114.554 -0.018 0.000 2.754 226 T HA 0.952 5.299 4.350 -0.005 0.000 0.296 226 T C -0.768 173.916 174.700 -0.026 0.000 1.205 226 T CA 0.068 62.154 62.100 -0.024 0.000 1.009 226 T CB 1.891 70.746 68.868 -0.023 0.000 1.368 226 T HN 0.975 nan 8.240 nan 0.000 0.509 227 G N 0.495 109.273 108.800 -0.037 0.000 2.340 227 G HA2 0.566 4.523 3.960 -0.005 0.000 0.299 227 G HA3 0.566 4.523 3.960 -0.005 0.000 0.299 227 G C -1.563 173.293 174.900 -0.073 0.000 1.291 227 G CA -0.142 44.930 45.100 -0.045 0.000 0.841 227 G HN 1.055 nan 8.290 nan 0.000 0.500 228 M N -1.587 117.952 119.600 -0.101 0.000 2.843 228 M HA 0.914 5.391 4.480 -0.005 0.000 0.273 228 M C -0.858 175.332 176.300 -0.184 0.000 1.286 228 M CA -1.052 54.150 55.300 -0.164 0.000 0.807 228 M CB 1.837 34.300 32.600 -0.228 0.000 1.684 228 M HN 1.700 nan 8.290 nan 0.000 0.458 229 A N 0.709 123.381 122.820 -0.248 0.000 2.374 229 A HA 0.897 5.215 4.320 -0.005 0.000 0.317 229 A C -1.924 175.445 177.584 -0.358 0.000 1.094 229 A CA -0.518 51.406 52.037 -0.189 0.000 0.765 229 A CB 1.076 20.007 19.000 -0.115 0.000 1.268 229 A HN 0.663 nan 8.150 nan 0.000 0.438 230 F N 1.952 121.919 119.950 0.030 0.000 2.449 230 F HA 0.466 4.990 4.527 -0.006 0.000 0.342 230 F C 0.664 176.494 175.800 0.049 0.000 1.127 230 F CA -0.526 57.490 58.000 0.027 0.000 0.975 230 F CB 1.645 40.657 39.000 0.020 0.000 1.146 230 F HN 0.418 nan 8.300 nan 0.000 0.444 231 R N 3.025 123.645 120.500 0.200 0.000 2.298 231 R HA 0.549 4.886 4.340 -0.005 0.000 0.310 231 R C -0.507 175.881 176.300 0.147 0.000 1.068 231 R CA -0.365 55.830 56.100 0.157 0.000 0.957 231 R CB 1.123 31.480 30.300 0.095 0.000 1.003 231 R HN 0.543 nan 8.270 nan 0.000 0.454 232 V N 0.525 120.512 119.914 0.122 0.000 3.046 232 V HA 0.600 4.717 4.120 -0.005 0.000 0.316 232 V C -2.455 173.674 176.094 0.057 0.000 1.104 232 V CA -2.768 59.580 62.300 0.079 0.000 1.006 232 V CB 2.300 34.160 31.823 0.062 0.000 1.058 232 V HN 0.464 nan 8.190 nan 0.000 0.440 233 P HA 0.278 nan 4.420 nan 0.000 0.237 233 P C -0.338 176.974 177.300 0.019 0.000 1.788 233 P CA 0.376 63.492 63.100 0.027 0.000 1.061 233 P CB -0.583 31.128 31.700 0.018 0.000 1.967 234 T N -2.021 112.546 114.554 0.021 0.000 2.903 234 T HA 0.505 4.852 4.350 -0.005 0.000 0.299 234 T C -2.461 172.238 174.700 -0.002 0.000 1.093 234 T CA -2.223 59.880 62.100 0.005 0.000 1.002 234 T CB 2.406 71.279 68.868 0.008 0.000 1.127 234 T HN -0.158 nan 8.240 nan 0.000 0.488 235 P HA 0.225 nan 4.420 nan 0.000 0.239 235 P C -0.095 177.188 177.300 -0.029 0.000 1.188 235 P CA 0.386 63.472 63.100 -0.023 0.000 0.794 235 P CB 0.086 31.760 31.700 -0.042 0.000 0.937 236 N N -1.450 117.224 118.700 -0.045 0.000 3.265 236 N HA 0.295 5.032 4.740 -0.005 0.000 0.235 236 N C -1.934 173.543 175.510 -0.055 0.000 1.343 236 N CA -0.264 52.758 53.050 -0.047 0.000 0.904 236 N CB 1.014 39.479 38.487 -0.037 0.000 1.492 236 N HN -0.277 nan 8.380 nan 0.000 0.504 237 V N 0.176 120.037 119.914 -0.087 0.000 3.345 237 V HA -0.083 4.034 4.120 -0.005 0.000 0.481 237 V C -0.620 175.361 176.094 -0.189 0.000 0.682 237 V CA 0.300 62.548 62.300 -0.087 0.000 2.024 237 V CB -1.421 30.440 31.823 0.063 0.000 2.475 237 V HN 0.783 nan 8.190 nan 0.000 0.501 238 S N 2.353 117.771 115.700 -0.469 0.000 2.709 238 S HA 0.926 5.394 4.470 -0.005 0.000 0.302 238 S C -0.551 173.815 174.600 -0.390 0.000 1.127 238 S CA -0.324 57.522 58.200 -0.590 0.000 0.905 238 S CB 2.567 65.061 63.200 -1.178 0.000 1.151 238 S HN 1.601 nan 8.310 nan 0.000 0.510 239 V N 1.472 121.255 119.914 -0.219 0.000 2.733 239 V HA 0.596 4.713 4.120 -0.005 0.000 0.306 239 V C -1.326 174.743 176.094 -0.041 0.000 1.084 239 V CA -0.475 61.663 62.300 -0.271 0.000 0.905 239 V CB 1.883 33.197 31.823 -0.848 0.000 1.010 239 V HN 0.666 nan 8.190 nan 0.000 0.424 240 V N 5.540 125.454 119.914 0.000 0.000 2.439 240 V HA 0.477 4.594 4.120 -0.005 0.000 0.282 240 V C -0.435 175.603 176.094 -0.094 0.000 1.039 240 V CA -0.248 62.053 62.300 0.003 0.000 0.913 240 V CB 1.737 33.552 31.823 -0.014 0.000 0.983 240 V HN 0.938 nan 8.190 nan 0.000 0.460 241 D N 5.081 125.445 120.400 -0.060 0.000 2.453 241 D HA 0.335 4.973 4.640 -0.005 0.000 0.238 241 D C -1.078 175.198 176.300 -0.041 0.000 1.088 241 D CA -0.407 53.549 54.000 -0.073 0.000 0.854 241 D CB 1.613 42.377 40.800 -0.059 0.000 1.076 241 D HN 0.326 nan 8.370 nan 0.000 0.533 242 L N 3.671 124.872 121.223 -0.037 0.000 2.305 242 L HA 0.516 4.853 4.340 -0.005 0.000 0.284 242 L C -0.700 176.142 176.870 -0.047 0.000 1.013 242 L CA -0.149 54.676 54.840 -0.024 0.000 0.819 242 L CB 1.757 43.817 42.059 0.002 0.000 1.227 242 L HN 0.225 nan 8.230 nan 0.000 0.417 243 T N 4.653 119.168 114.554 -0.065 0.000 2.749 243 T HA 0.594 4.942 4.350 -0.005 0.000 0.287 243 T C -0.800 173.853 174.700 -0.079 0.000 0.970 243 T CA -0.332 61.677 62.100 -0.151 0.000 0.980 243 T CB 1.400 70.162 68.868 -0.175 0.000 0.924 243 T HN 0.438 nan 8.240 nan 0.000 0.456 244 V N 3.737 123.597 119.914 -0.090 0.000 2.789 244 V HA 0.632 4.750 4.120 -0.005 0.000 0.311 244 V C -0.706 175.480 176.094 0.154 0.000 1.073 244 V CA -1.171 61.157 62.300 0.046 0.000 0.921 244 V CB 2.130 33.981 31.823 0.048 0.000 1.009 244 V HN 0.829 nan 8.190 nan 0.000 0.426 245 R N 5.462 126.104 120.500 0.237 0.000 2.294 245 R HA 0.686 5.023 4.340 -0.005 0.000 0.319 245 R C -1.465 174.938 176.300 0.171 0.000 0.984 245 R CA -0.505 55.763 56.100 0.281 0.000 0.861 245 R CB 1.092 31.532 30.300 0.233 0.000 1.104 245 R HN 0.736 nan 8.270 nan 0.000 0.451 246 L N 2.923 124.239 121.223 0.155 0.000 2.334 246 L HA 0.447 4.784 4.340 -0.005 0.000 0.272 246 L C 1.423 178.371 176.870 0.130 0.000 1.020 246 L CA -0.617 54.311 54.840 0.147 0.000 0.812 246 L CB 2.005 44.135 42.059 0.119 0.000 1.264 246 L HN 0.912 nan 8.230 nan 0.000 0.439 247 G N 0.924 109.809 108.800 0.143 0.000 2.430 247 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.216 247 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.216 247 G C 0.542 175.506 174.900 0.106 0.000 1.146 247 G CA 0.297 45.462 45.100 0.110 0.000 0.793 247 G HN 0.338 nan 8.290 nan 0.000 0.537 248 K N 1.451 121.940 120.400 0.148 0.000 2.164 248 K HA 0.402 4.719 4.320 -0.005 0.000 0.258 248 K C -0.410 176.260 176.600 0.117 0.000 0.951 248 K CA -0.499 55.872 56.287 0.141 0.000 0.844 248 K CB 2.040 34.660 32.500 0.200 0.000 1.099 248 K HN 0.254 nan 8.250 nan 0.000 0.435 249 E N 1.182 121.430 120.200 0.079 0.000 2.384 249 E HA 0.148 4.496 4.350 -0.005 0.000 0.266 249 E C -0.060 176.558 176.600 0.029 0.000 1.012 249 E CA -0.086 56.341 56.400 0.044 0.000 0.901 249 E CB 0.400 30.124 29.700 0.040 0.000 0.967 249 E HN 0.698 nan 8.360 nan 0.000 0.435 250 C N 0.295 119.570 119.300 -0.042 0.000 3.321 250 C HA 0.699 5.156 4.460 -0.005 0.000 0.329 250 C C -0.117 174.828 174.990 -0.076 0.000 1.394 250 C CA -1.078 57.884 59.018 -0.093 0.000 1.291 250 C CB 0.872 28.387 27.740 -0.374 0.000 1.606 250 C HN 0.755 nan 8.230 nan 0.000 0.463 251 S N -0.482 115.187 115.700 -0.051 0.000 2.690 251 S HA 0.518 4.986 4.470 -0.005 0.000 0.291 251 S C 0.235 174.834 174.600 -0.002 0.000 1.138 251 S CA -0.336 57.870 58.200 0.010 0.000 1.013 251 S CB 0.782 64.007 63.200 0.041 0.000 1.053 251 S HN 1.074 nan 8.310 nan 0.000 0.539 252 Y N 1.020 121.300 120.300 -0.033 0.000 2.274 252 Y HA -0.115 4.432 4.550 -0.005 0.000 0.290 252 Y C 1.716 177.645 175.900 0.048 0.000 1.145 252 Y CA 2.005 60.106 58.100 0.001 0.000 1.203 252 Y CB -0.423 38.054 38.460 0.027 0.000 0.984 252 Y HN 0.727 nan 8.280 nan 0.000 0.533 253 D N -0.124 120.306 120.400 0.050 0.000 2.218 253 D HA -0.171 4.466 4.640 -0.005 0.000 0.204 253 D C 1.556 177.847 176.300 -0.014 0.000 0.976 253 D CA 1.405 55.419 54.000 0.024 0.000 0.853 253 D CB -0.169 40.671 40.800 0.066 0.000 0.939 253 D HN 0.467 nan 8.370 nan 0.000 0.481 254 D N 0.458 120.850 120.400 -0.014 0.000 2.117 254 D HA -0.061 4.576 4.640 -0.005 0.000 0.198 254 D C 2.354 178.705 176.300 0.084 0.000 0.982 254 D CA 0.319 54.353 54.000 0.057 0.000 0.828 254 D CB -0.116 40.749 40.800 0.108 0.000 0.967 254 D HN 0.286 nan 8.370 nan 0.000 0.464 255 I N 0.917 121.409 120.570 -0.130 0.000 2.179 255 I HA -0.264 3.903 4.170 -0.005 0.000 0.242 255 I C 2.304 178.295 176.117 -0.210 0.000 1.088 255 I CA 1.184 62.396 61.300 -0.147 0.000 1.357 255 I CB -0.079 37.712 38.000 -0.348 0.000 1.051 255 I HN -0.083 nan 8.210 nan 0.000 0.409 256 K N 0.865 121.130 120.400 -0.225 0.000 2.026 256 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 256 K C 2.274 178.838 176.600 -0.059 0.000 1.048 256 K CA 1.596 57.867 56.287 -0.026 0.000 0.929 256 K CB -0.357 32.231 32.500 0.146 0.000 0.713 256 K HN 0.299 nan 8.250 nan 0.000 0.439 257 A N 1.381 124.168 122.820 -0.055 0.000 1.940 257 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 257 A C 2.344 179.858 177.584 -0.117 0.000 1.176 257 A CA 1.999 53.984 52.037 -0.087 0.000 0.631 257 A CB -0.788 18.193 19.000 -0.032 0.000 0.814 257 A HN 0.364 nan 8.150 nan 0.000 0.446 258 A N -1.038 121.738 122.820 -0.075 0.000 1.898 258 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 258 A C 2.185 179.672 177.584 -0.161 0.000 1.181 258 A CA 1.875 53.855 52.037 -0.095 0.000 0.620 258 A CB -0.429 18.558 19.000 -0.021 0.000 0.819 258 A HN 0.435 nan 8.150 nan 0.000 0.442 259 M N -0.574 118.880 119.600 -0.244 0.000 2.099 259 M HA -0.076 4.401 4.480 -0.005 0.000 0.262 259 M C 2.112 178.282 176.300 -0.217 0.000 1.067 259 M CA 1.787 56.915 55.300 -0.287 0.000 1.124 259 M CB -1.125 31.065 32.600 -0.683 0.000 1.353 259 M HN 0.516 nan 8.290 nan 0.000 0.410 260 K N 0.282 120.422 120.400 -0.433 0.000 2.032 260 K HA -0.139 4.178 4.320 -0.005 0.000 0.209 260 K C 1.973 178.403 176.600 -0.284 0.000 1.048 260 K CA 1.752 57.658 56.287 -0.635 0.000 0.927 260 K CB -0.065 31.950 32.500 -0.808 0.000 0.712 260 K HN 0.247 nan 8.250 nan 0.000 0.441 261 A N 0.775 123.471 122.820 -0.206 0.000 1.902 261 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 261 A C 2.300 179.826 177.584 -0.097 0.000 1.181 261 A CA 1.914 53.873 52.037 -0.130 0.000 0.623 261 A CB -0.821 18.113 19.000 -0.111 0.000 0.818 261 A HN 0.480 nan 8.150 nan 0.000 0.443 262 A N 0.235 122.998 122.820 -0.096 0.000 1.930 262 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 262 A C 2.460 180.025 177.584 -0.033 0.000 1.175 262 A CA 2.145 54.145 52.037 -0.062 0.000 0.627 262 A CB -0.877 18.085 19.000 -0.064 0.000 0.815 262 A HN 1.003 nan 8.150 nan 0.000 0.443 263 S N -0.276 115.411 115.700 -0.023 0.000 2.447 263 S HA -0.113 4.354 4.470 -0.005 0.000 0.233 263 S C 1.445 176.053 174.600 0.013 0.000 1.006 263 S CA 1.313 59.528 58.200 0.026 0.000 0.957 263 S CB -0.303 62.949 63.200 0.087 0.000 0.773 263 S HN 0.655 nan 8.310 nan 0.000 0.507 264 E N 0.937 121.124 120.200 -0.021 0.000 2.435 264 E HA 0.208 4.555 4.350 -0.005 0.000 0.195 264 E C 1.446 178.037 176.600 -0.014 0.000 1.029 264 E CA 0.522 56.911 56.400 -0.018 0.000 0.865 264 E CB 0.099 29.776 29.700 -0.038 0.000 0.833 264 E HN 0.701 nan 8.360 nan 0.000 0.510 265 G N 0.671 109.460 108.800 -0.019 0.000 2.844 265 G HA2 0.034 3.992 3.960 -0.005 0.000 0.204 265 G HA3 0.034 3.992 3.960 -0.005 0.000 0.204 265 G C -1.572 173.321 174.900 -0.011 0.000 1.815 265 G CA -0.271 44.819 45.100 -0.017 0.000 0.739 265 G HN -0.049 nan 8.290 nan 0.000 0.807 266 P HA 0.014 nan 4.420 nan 0.000 0.219 266 P C 1.062 178.358 177.300 -0.007 0.000 1.146 266 P CA 1.019 64.111 63.100 -0.012 0.000 0.808 266 P CB 0.201 31.890 31.700 -0.018 0.000 0.779 267 L N -0.339 120.882 121.223 -0.004 0.000 2.965 267 L HA 0.178 4.515 4.340 -0.005 0.000 0.254 267 L C 0.964 177.846 176.870 0.020 0.000 1.220 267 L CA -0.496 54.348 54.840 0.007 0.000 1.023 267 L CB -0.345 41.719 42.059 0.009 0.000 1.355 267 L HN 0.031 nan 8.230 nan 0.000 0.545 268 Q N -0.110 119.700 119.800 0.017 0.000 2.311 268 Q HA 0.333 4.670 4.340 -0.005 0.000 0.272 268 Q C 1.006 177.026 176.000 0.034 0.000 1.012 268 Q CA 0.597 56.418 55.803 0.029 0.000 0.891 268 Q CB 0.706 29.457 28.738 0.022 0.000 1.201 268 Q HN 0.278 nan 8.270 nan 0.000 0.391 269 G N 1.397 110.227 108.800 0.050 0.000 2.241 269 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.244 269 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.244 269 G C 0.506 175.439 174.900 0.054 0.000 0.998 269 G CA 0.224 45.354 45.100 0.051 0.000 0.621 269 G HN 0.534 nan 8.290 nan 0.000 0.519 270 V N -0.107 119.837 119.914 0.050 0.000 2.743 270 V HA 0.521 4.638 4.120 -0.005 0.000 0.237 270 V C 0.920 177.056 176.094 0.071 0.000 1.113 270 V CA 1.390 63.719 62.300 0.049 0.000 1.141 270 V CB 0.416 32.255 31.823 0.026 0.000 0.873 270 V HN 0.438 nan 8.190 nan 0.000 0.486 271 L N 0.907 122.175 121.223 0.075 0.000 2.307 271 L HA 0.820 5.157 4.340 -0.005 0.000 0.284 271 L C 0.115 177.067 176.870 0.137 0.000 1.023 271 L CA 0.179 55.080 54.840 0.101 0.000 0.810 271 L CB 0.929 43.036 42.059 0.081 0.000 1.231 271 L HN 0.143 nan 8.230 nan 0.000 0.423 272 G N 2.999 111.908 108.800 0.182 0.000 2.667 272 G HA2 0.493 4.450 3.960 -0.005 0.000 0.310 272 G HA3 0.493 4.450 3.960 -0.005 0.000 0.310 272 G C -2.142 172.956 174.900 0.331 0.000 1.259 272 G CA -0.415 44.821 45.100 0.227 0.000 1.019 272 G HN 0.622 nan 8.290 nan 0.000 0.496 273 Y N -0.641 119.777 120.300 0.197 0.000 2.470 273 Y HA 0.618 5.166 4.550 -0.003 0.000 0.341 273 Y C -0.506 175.532 175.900 0.231 0.000 1.021 273 Y CA -0.642 57.610 58.100 0.254 0.000 1.025 273 Y CB 2.509 41.086 38.460 0.194 0.000 1.266 273 Y HN 0.779 nan 8.280 nan 0.000 0.448 274 T N 3.895 118.284 114.554 -0.275 0.000 2.900 274 T HA 0.363 4.710 4.350 -0.005 0.000 0.303 274 T C -0.532 173.984 174.700 -0.307 0.000 1.142 274 T CA -0.457 61.562 62.100 -0.134 0.000 1.007 274 T CB 1.684 70.593 68.868 0.069 0.000 1.156 274 T HN 0.857 nan 8.240 nan 0.000 0.490 275 E N 1.389 121.529 120.200 -0.100 0.000 2.583 275 E HA 0.161 4.508 4.350 -0.005 0.000 0.213 275 E C -0.512 176.092 176.600 0.008 0.000 0.989 275 E CA -0.369 56.012 56.400 -0.032 0.000 0.991 275 E CB 0.529 30.276 29.700 0.078 0.000 1.040 275 E HN 0.563 nan 8.360 nan 0.000 0.481 276 D N 1.095 121.499 120.400 0.008 0.000 2.411 276 D HA 0.047 4.684 4.640 -0.005 0.000 0.251 276 D C 0.095 176.396 176.300 0.001 0.000 1.201 276 D CA 0.041 54.042 54.000 0.002 0.000 0.996 276 D CB 0.601 41.391 40.800 -0.017 0.000 1.101 276 D HN -0.103 nan 8.370 nan 0.000 0.504 277 D N 0.993 121.386 120.400 -0.012 0.000 2.845 277 D HA 0.079 4.716 4.640 -0.005 0.000 0.235 277 D C 0.154 176.434 176.300 -0.035 0.000 1.158 277 D CA -0.054 53.942 54.000 -0.007 0.000 0.990 277 D CB 0.045 40.838 40.800 -0.011 0.000 1.094 277 D HN 0.105 nan 8.370 nan 0.000 0.486 278 V N -0.924 118.968 119.914 -0.038 0.000 3.003 278 V HA 0.507 4.624 4.120 -0.005 0.000 0.305 278 V C 0.571 176.569 176.094 -0.161 0.000 1.078 278 V CA -0.611 61.599 62.300 -0.151 0.000 1.083 278 V CB 1.368 33.089 31.823 -0.169 0.000 1.039 278 V HN 0.085 nan 8.190 nan 0.000 0.481 279 V N 0.281 119.999 119.914 -0.327 0.000 3.141 279 V HA 0.651 4.768 4.120 -0.005 0.000 0.312 279 V C 1.257 177.019 176.094 -0.554 0.000 1.157 279 V CA 0.053 62.175 62.300 -0.297 0.000 1.041 279 V CB 0.989 32.737 31.823 -0.125 0.000 1.071 279 V HN 1.262 nan 8.190 nan 0.000 0.441 280 S N -0.516 114.941 115.700 -0.405 0.000 2.370 280 S HA -0.207 4.260 4.470 -0.005 0.000 0.226 280 S C 1.698 176.195 174.600 -0.172 0.000 1.033 280 S CA 1.898 59.939 58.200 -0.264 0.000 1.011 280 S CB -1.258 62.019 63.200 0.129 0.000 0.852 280 S HN 0.950 nan 8.310 nan 0.000 0.457 281 C N 2.327 121.524 119.300 -0.173 0.000 2.401 281 C HA -0.053 4.405 4.460 -0.005 0.000 0.286 281 C C 2.145 176.969 174.990 -0.277 0.000 1.332 281 C CA 0.759 59.671 59.018 -0.178 0.000 1.795 281 C CB -1.521 26.129 27.740 -0.151 0.000 1.922 281 C HN 0.572 nan 8.230 nan 0.000 0.520 282 D N -0.069 120.057 120.400 -0.457 0.000 2.350 282 D HA -0.043 4.595 4.640 -0.005 0.000 0.216 282 D C 1.045 176.780 176.300 -0.941 0.000 0.968 282 D CA 1.025 54.604 54.000 -0.701 0.000 0.894 282 D CB -0.182 40.079 40.800 -0.899 0.000 0.909 282 D HN 0.487 nan 8.370 nan 0.000 0.520 283 F N 0.230 120.047 119.950 -0.221 0.000 2.639 283 F HA 0.146 4.668 4.527 -0.009 0.000 0.302 283 F C 0.768 176.528 175.800 -0.067 0.000 1.097 283 F CA -0.267 57.659 58.000 -0.123 0.000 1.294 283 F CB -0.040 38.900 39.000 -0.101 0.000 1.027 283 F HN -0.372 nan 8.300 nan 0.000 0.550 284 T N 0.353 114.888 114.554 -0.031 0.000 2.834 284 T HA 0.388 4.735 4.350 -0.005 0.000 0.298 284 T C 1.247 175.894 174.700 -0.089 0.000 0.966 284 T CA 0.736 62.816 62.100 -0.033 0.000 1.141 284 T CB 0.712 69.509 68.868 -0.118 0.000 0.905 284 T HN 0.574 nan 8.240 nan 0.000 0.535 285 G N 2.870 111.572 108.800 -0.163 0.000 2.159 285 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.256 285 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.256 285 G C -0.031 174.810 174.900 -0.099 0.000 0.977 285 G CA -0.030 44.720 45.100 -0.584 0.000 0.652 285 G HN 0.799 nan 8.290 nan 0.000 0.531 286 D N 0.188 120.673 120.400 0.142 0.000 2.351 286 D HA 0.229 4.866 4.640 -0.005 0.000 0.251 286 D C 1.226 177.737 176.300 0.353 0.000 1.137 286 D CA -0.434 53.716 54.000 0.249 0.000 0.879 286 D CB 0.415 41.413 40.800 0.330 0.000 1.181 286 D HN 0.067 nan 8.370 nan 0.000 0.448 287 N N 2.627 121.505 118.700 0.297 0.000 2.457 287 N HA -0.044 4.694 4.740 -0.005 0.000 0.180 287 N C 0.298 175.911 175.510 0.171 0.000 1.050 287 N CA 0.391 53.584 53.050 0.238 0.000 0.906 287 N CB 0.115 38.698 38.487 0.160 0.000 0.968 287 N HN 0.324 nan 8.380 nan 0.000 0.445 288 R N -0.165 120.444 120.500 0.182 0.000 2.707 288 R HA 0.209 4.546 4.340 -0.005 0.000 0.270 288 R C 1.377 177.770 176.300 0.155 0.000 1.083 288 R CA 0.022 56.211 56.100 0.149 0.000 1.182 288 R CB 0.404 30.799 30.300 0.158 0.000 1.084 288 R HN -0.062 nan 8.270 nan 0.000 0.528 289 S N -0.725 115.047 115.700 0.119 0.000 2.478 289 S HA 0.034 4.501 4.470 -0.005 0.000 0.222 289 S C 0.208 174.874 174.600 0.110 0.000 1.008 289 S CA 0.411 58.680 58.200 0.115 0.000 0.928 289 S CB 0.318 63.557 63.200 0.066 0.000 0.781 289 S HN 0.518 nan 8.310 nan 0.000 0.518 290 S N 0.414 116.179 115.700 0.108 0.000 2.605 290 S HA 0.543 5.011 4.470 -0.005 0.000 0.279 290 S C -1.885 172.786 174.600 0.118 0.000 1.166 290 S CA -0.666 57.590 58.200 0.093 0.000 0.975 290 S CB 0.333 63.565 63.200 0.053 0.000 1.111 290 S HN 0.095 nan 8.310 nan 0.000 0.465 291 I N 5.271 125.896 120.570 0.092 0.000 2.390 291 I HA 0.412 4.579 4.170 -0.005 0.000 0.283 291 I C -0.314 175.894 176.117 0.152 0.000 1.016 291 I CA -0.406 60.957 61.300 0.106 0.000 1.151 291 I CB 1.093 39.064 38.000 -0.049 0.000 1.293 291 I HN 0.655 nan 8.210 nan 0.000 0.458 292 F N 6.029 126.018 119.950 0.065 0.000 2.543 292 F HA 0.188 4.714 4.527 -0.003 0.000 0.375 292 F C 0.569 176.366 175.800 -0.005 0.000 1.075 292 F CA 0.052 58.076 58.000 0.039 0.000 1.225 292 F CB 0.378 39.432 39.000 0.089 0.000 1.099 292 F HN 0.456 nan 8.300 nan 0.000 0.561 293 D N 5.715 125.789 120.400 -0.544 0.000 2.443 293 D HA 0.292 4.930 4.640 -0.005 0.000 0.221 293 D C 0.698 176.547 176.300 -0.751 0.000 1.097 293 D CA 0.156 53.932 54.000 -0.372 0.000 0.865 293 D CB 1.484 42.285 40.800 0.001 0.000 1.034 293 D HN 0.738 nan 8.370 nan 0.000 0.511 294 A N 4.656 127.092 122.820 -0.641 0.000 1.933 294 A HA -0.147 4.171 4.320 -0.005 0.000 0.218 294 A C 1.911 179.479 177.584 -0.026 0.000 1.175 294 A CA 1.136 52.969 52.037 -0.340 0.000 0.628 294 A CB -0.082 18.903 19.000 -0.025 0.000 0.814 294 A HN 0.540 nan 8.150 nan 0.000 0.444 295 K N -0.589 119.785 120.400 -0.044 0.000 2.366 295 K HA 0.143 4.460 4.320 -0.005 0.000 0.198 295 K C 1.840 178.418 176.600 -0.037 0.000 1.044 295 K CA 0.690 56.979 56.287 0.005 0.000 0.973 295 K CB -0.076 32.431 32.500 0.011 0.000 0.767 295 K HN 0.440 nan 8.250 nan 0.000 0.475 296 A N 1.238 124.018 122.820 -0.067 0.000 2.147 296 A HA 0.149 4.467 4.320 -0.005 0.000 0.211 296 A C 1.197 178.703 177.584 -0.130 0.000 1.160 296 A CA 0.347 52.338 52.037 -0.077 0.000 0.781 296 A CB -0.075 18.894 19.000 -0.051 0.000 0.842 296 A HN 0.270 nan 8.150 nan 0.000 0.475 297 G N -0.119 108.603 108.800 -0.129 0.000 2.599 297 G HA2 0.511 4.468 3.960 -0.005 0.000 0.264 297 G HA3 0.511 4.468 3.960 -0.005 0.000 0.264 297 G C -0.227 174.410 174.900 -0.439 0.000 1.200 297 G CA -0.124 44.890 45.100 -0.143 0.000 0.896 297 G HN 0.659 nan 8.290 nan 0.000 0.536 298 I N -2.233 118.096 120.570 -0.401 0.000 2.802 298 I HA 0.567 4.734 4.170 -0.005 0.000 0.298 298 I C -1.024 174.908 176.117 -0.309 0.000 1.176 298 I CA -1.190 59.858 61.300 -0.421 0.000 1.025 298 I CB 2.508 40.370 38.000 -0.229 0.000 1.243 298 I HN 0.452 nan 8.210 nan 0.000 0.424 299 Q N 2.829 122.482 119.800 -0.244 0.000 2.325 299 Q HA 0.433 4.770 4.340 -0.005 0.000 0.270 299 Q C -0.564 175.414 176.000 -0.036 0.000 1.020 299 Q CA -0.671 55.091 55.803 -0.070 0.000 0.785 299 Q CB 2.306 31.066 28.738 0.037 0.000 1.259 299 Q HN 0.806 nan 8.270 nan 0.000 0.452 300 L N 2.985 124.217 121.223 0.015 0.000 2.168 300 L HA 0.332 4.670 4.340 -0.005 0.000 0.203 300 L C 0.024 176.951 176.870 0.096 0.000 1.078 300 L CA 1.480 56.365 54.840 0.076 0.000 0.780 300 L CB 0.188 42.362 42.059 0.193 0.000 0.939 300 L HN 0.756 nan 8.230 nan 0.000 0.451 301 S N -2.845 112.933 115.700 0.130 0.000 2.720 301 S HA 0.331 4.798 4.470 -0.005 0.000 0.287 301 S C 0.502 175.152 174.600 0.083 0.000 1.168 301 S CA -0.767 57.489 58.200 0.094 0.000 0.832 301 S CB 1.058 64.314 63.200 0.094 0.000 1.166 301 S HN 0.069 nan 8.310 nan 0.000 0.493 302 K N 0.585 121.018 120.400 0.056 0.000 2.360 302 K HA -0.050 4.267 4.320 -0.005 0.000 0.201 302 K C 0.829 177.450 176.600 0.036 0.000 1.046 302 K CA 1.690 57.998 56.287 0.034 0.000 0.940 302 K CB -0.501 32.016 32.500 0.029 0.000 0.748 302 K HN 0.832 nan 8.250 nan 0.000 0.465 303 T N -2.864 111.737 114.554 0.079 0.000 3.231 303 T HA 0.207 4.554 4.350 -0.005 0.000 0.292 303 T C -0.476 174.347 174.700 0.205 0.000 1.001 303 T CA -0.600 61.559 62.100 0.098 0.000 0.920 303 T CB -0.026 68.890 68.868 0.080 0.000 1.140 303 T HN -0.033 nan 8.240 nan 0.000 0.525 304 F N 1.616 121.567 119.950 0.003 0.000 2.579 304 F HA 0.757 5.281 4.527 -0.004 0.000 0.325 304 F C -1.309 174.499 175.800 0.015 0.000 1.162 304 F CA -1.590 56.416 58.000 0.011 0.000 0.946 304 F CB 1.846 40.851 39.000 0.008 0.000 1.211 304 F HN 0.039 nan 8.300 nan 0.000 0.447 305 V N 5.711 125.502 119.914 -0.206 0.000 3.188 305 V HA 0.593 4.710 4.120 -0.005 0.000 0.305 305 V C -1.881 174.080 176.094 -0.222 0.000 1.232 305 V CA -0.797 61.409 62.300 -0.157 0.000 1.043 305 V CB 2.479 34.318 31.823 0.026 0.000 1.068 305 V HN 0.774 nan 8.190 nan 0.000 0.439 306 K N 2.794 123.111 120.400 -0.137 0.000 2.376 306 K HA 0.785 5.102 4.320 -0.005 0.000 0.257 306 K C -2.028 174.573 176.600 0.002 0.000 0.939 306 K CA -0.475 55.742 56.287 -0.117 0.000 0.809 306 K CB 2.030 34.432 32.500 -0.162 0.000 1.121 306 K HN 0.556 nan 8.250 nan 0.000 0.425 307 V N 4.302 124.238 119.914 0.036 0.000 2.628 307 V HA 0.448 4.565 4.120 -0.005 0.000 0.306 307 V C -0.831 175.260 176.094 -0.005 0.000 1.045 307 V CA -0.805 61.564 62.300 0.115 0.000 0.905 307 V CB 2.023 33.973 31.823 0.212 0.000 0.997 307 V HN 0.557 nan 8.190 nan 0.000 0.436 308 V N 3.603 123.460 119.914 -0.096 0.000 2.444 308 V HA 0.614 4.731 4.120 -0.005 0.000 0.294 308 V C -0.193 175.746 176.094 -0.259 0.000 1.022 308 V CA -0.219 61.942 62.300 -0.232 0.000 0.850 308 V CB 1.878 33.524 31.823 -0.295 0.000 0.992 308 V HN 0.830 nan 8.190 nan 0.000 0.426 309 S N 3.937 119.491 115.700 -0.243 0.000 2.557 309 S HA 0.679 5.146 4.470 -0.005 0.000 0.291 309 S C -1.344 173.136 174.600 -0.200 0.000 1.116 309 S CA -0.549 57.570 58.200 -0.134 0.000 0.992 309 S CB 0.853 64.066 63.200 0.022 0.000 1.028 309 S HN 0.545 nan 8.310 nan 0.000 0.484 310 W N 3.782 124.984 121.300 -0.164 0.000 2.359 310 W HA 0.633 5.285 4.660 -0.013 0.000 0.344 310 W C -0.579 175.931 176.519 -0.015 0.000 1.170 310 W CA -0.281 56.925 57.345 -0.233 0.000 1.296 310 W CB 0.763 29.701 29.460 -0.871 0.000 1.197 310 W HN 0.646 nan 8.180 nan 0.000 0.618 311 Y N -0.757 119.589 120.300 0.076 0.000 2.480 311 Y HA 0.279 4.830 4.550 0.003 0.000 0.329 311 Y C -1.160 174.818 175.900 0.130 0.000 1.127 311 Y CA -2.491 55.657 58.100 0.079 0.000 1.037 311 Y CB 0.509 39.013 38.460 0.073 0.000 1.320 311 Y HN 0.322 nan 8.280 nan 0.000 0.446 312 D N 3.500 124.048 120.400 0.247 0.000 2.393 312 D HA 0.074 4.711 4.640 -0.005 0.000 0.232 312 D C 0.672 177.110 176.300 0.230 0.000 1.192 312 D CA 0.000 54.116 54.000 0.193 0.000 0.882 312 D CB 0.553 41.525 40.800 0.287 0.000 1.038 312 D HN 0.817 nan 8.370 nan 0.000 0.499 313 N N 3.442 122.182 118.700 0.067 0.000 2.289 313 N HA -0.194 4.543 4.740 -0.005 0.000 0.184 313 N C 0.833 176.467 175.510 0.206 0.000 1.016 313 N CA 0.965 54.113 53.050 0.163 0.000 0.872 313 N CB 0.096 38.554 38.487 -0.047 0.000 0.973 313 N HN 0.552 nan 8.380 nan 0.000 0.433 314 E N -0.277 120.054 120.200 0.218 0.000 2.042 314 E HA -0.001 4.346 4.350 -0.005 0.000 0.189 314 E C 1.401 178.162 176.600 0.269 0.000 0.974 314 E CA 0.563 57.112 56.400 0.247 0.000 0.806 314 E CB -0.140 29.746 29.700 0.310 0.000 0.769 314 E HN 0.200 nan 8.360 nan 0.000 0.451 315 F N 1.075 121.072 119.950 0.078 0.000 2.179 315 F HA 0.086 4.612 4.527 -0.003 0.000 0.292 315 F C 2.249 178.089 175.800 0.067 0.000 1.089 315 F CA 1.513 59.500 58.000 -0.023 0.000 1.295 315 F CB -0.513 38.423 39.000 -0.107 0.000 1.041 315 F HN -0.007 nan 8.300 nan 0.000 0.487 316 G N -1.219 107.754 108.800 0.288 0.000 2.440 316 G HA2 -0.362 3.596 3.960 -0.005 0.000 0.218 316 G HA3 -0.362 3.596 3.960 -0.005 0.000 0.218 316 G C 1.613 176.589 174.900 0.126 0.000 1.154 316 G CA 1.049 46.265 45.100 0.193 0.000 0.767 316 G HN 0.451 nan 8.290 nan 0.000 0.552 317 Y N 2.087 122.437 120.300 0.084 0.000 2.128 317 Y HA -0.184 4.364 4.550 -0.003 0.000 0.284 317 Y C 3.170 179.067 175.900 -0.005 0.000 1.154 317 Y CA 1.968 60.102 58.100 0.056 0.000 1.149 317 Y CB -0.280 38.238 38.460 0.097 0.000 0.976 317 Y HN 0.233 nan 8.280 nan 0.000 0.505 318 S N -0.206 115.519 115.700 0.042 0.000 2.383 318 S HA -0.287 4.181 4.470 -0.005 0.000 0.229 318 S C 1.842 176.317 174.600 -0.208 0.000 1.030 318 S CA 1.574 59.714 58.200 -0.100 0.000 1.002 318 S CB -0.356 62.766 63.200 -0.130 0.000 0.829 318 S HN 0.493 nan 8.310 nan 0.000 0.467 319 Q N 0.618 120.277 119.800 -0.234 0.000 2.119 319 Q HA 0.070 4.407 4.340 -0.005 0.000 0.201 319 Q C 2.226 178.127 176.000 -0.165 0.000 0.972 319 Q CA 0.960 56.642 55.803 -0.202 0.000 0.847 319 Q CB 0.022 28.653 28.738 -0.178 0.000 0.903 319 Q HN 0.163 nan 8.270 nan 0.000 0.433 320 R N -0.569 119.819 120.500 -0.186 0.000 2.120 320 R HA -0.052 4.285 4.340 -0.005 0.000 0.234 320 R C 2.143 178.293 176.300 -0.250 0.000 1.123 320 R CA 0.837 56.814 56.100 -0.204 0.000 0.975 320 R CB -1.042 29.118 30.300 -0.234 0.000 0.866 320 R HN 0.202 nan 8.270 nan 0.000 0.446 321 V N 1.638 121.359 119.914 -0.321 0.000 2.332 321 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 321 V C 2.354 178.352 176.094 -0.161 0.000 1.055 321 V CA 1.500 63.654 62.300 -0.243 0.000 1.038 321 V CB -0.405 31.297 31.823 -0.203 0.000 0.651 321 V HN 0.124 nan 8.190 nan 0.000 0.450 322 I N -0.004 120.478 120.570 -0.147 0.000 2.286 322 I HA -0.137 4.030 4.170 -0.005 0.000 0.245 322 I C 2.272 178.317 176.117 -0.119 0.000 1.104 322 I CA 1.400 62.626 61.300 -0.123 0.000 1.397 322 I CB -1.338 36.596 38.000 -0.109 0.000 1.072 322 I HN 0.332 nan 8.210 nan 0.000 0.417 323 D N 0.824 121.155 120.400 -0.115 0.000 2.117 323 D HA -0.180 4.457 4.640 -0.005 0.000 0.197 323 D C 2.190 178.430 176.300 -0.099 0.000 0.987 323 D CA 0.991 54.934 54.000 -0.094 0.000 0.829 323 D CB -0.314 40.435 40.800 -0.086 0.000 0.961 323 D HN 0.189 nan 8.370 nan 0.000 0.460 324 L N 0.810 121.956 121.223 -0.129 0.000 2.017 324 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 324 L C 2.151 178.920 176.870 -0.168 0.000 1.073 324 L CA 1.377 56.124 54.840 -0.154 0.000 0.745 324 L CB -0.497 41.470 42.059 -0.155 0.000 0.894 324 L HN -0.010 nan 8.230 nan 0.000 0.432 325 I N -0.609 119.866 120.570 -0.158 0.000 2.286 325 I HA -0.316 3.851 4.170 -0.005 0.000 0.248 325 I C 2.429 178.403 176.117 -0.239 0.000 1.115 325 I CA 1.384 62.571 61.300 -0.188 0.000 1.392 325 I CB -0.393 37.505 38.000 -0.170 0.000 1.065 325 I HN 0.287 nan 8.210 nan 0.000 0.418 326 K N -0.337 119.957 120.400 -0.178 0.000 2.057 326 K HA -0.241 4.076 4.320 -0.005 0.000 0.206 326 K C 2.161 178.677 176.600 -0.139 0.000 1.050 326 K CA 1.550 57.740 56.287 -0.162 0.000 0.935 326 K CB -0.352 32.084 32.500 -0.107 0.000 0.715 326 K HN 0.312 nan 8.250 nan 0.000 0.439 327 H N 1.007 119.967 119.070 -0.183 0.000 2.290 327 H HA -0.082 4.471 4.556 -0.004 0.000 0.298 327 H C 1.985 177.194 175.328 -0.200 0.000 1.087 327 H CA 2.144 58.091 56.048 -0.170 0.000 1.291 327 H CB -0.025 29.624 29.762 -0.188 0.000 1.369 327 H HN 0.054 nan 8.280 nan 0.000 0.492 328 M N -0.134 119.266 119.600 -0.334 0.000 2.108 328 M HA -0.217 4.260 4.480 -0.005 0.000 0.261 328 M C 2.352 178.569 176.300 -0.138 0.000 1.066 328 M CA 1.905 56.965 55.300 -0.401 0.000 1.107 328 M CB -0.164 32.174 32.600 -0.438 0.000 1.356 328 M HN 0.431 nan 8.290 nan 0.000 0.406 329 Q N -0.158 119.507 119.800 -0.225 0.000 2.172 329 Q HA -0.145 4.192 4.340 -0.005 0.000 0.200 329 Q C 2.048 177.971 176.000 -0.129 0.000 0.964 329 Q CA 1.018 56.700 55.803 -0.201 0.000 0.855 329 Q CB -0.119 28.389 28.738 -0.383 0.000 0.918 329 Q HN 0.463 nan 8.270 nan 0.000 0.444 330 K N 0.564 120.860 120.400 -0.173 0.000 2.025 330 K HA -0.119 4.198 4.320 -0.005 0.000 0.207 330 K C 1.940 178.465 176.600 -0.125 0.000 1.049 330 K CA 1.035 57.233 56.287 -0.149 0.000 0.933 330 K CB 0.097 32.487 32.500 -0.184 0.000 0.714 330 K HN 0.004 nan 8.250 nan 0.000 0.438 331 V N 2.029 121.848 119.914 -0.157 0.000 2.427 331 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 331 V C 1.190 177.298 176.094 0.024 0.000 1.051 331 V CA 1.953 64.221 62.300 -0.054 0.000 1.048 331 V CB -0.398 31.440 31.823 0.024 0.000 0.666 331 V HN 0.359 nan 8.190 nan 0.000 0.456 332 D N -0.145 120.301 120.400 0.076 0.000 2.378 332 D HA 0.010 4.647 4.640 -0.005 0.000 0.227 332 D C 0.718 177.044 176.300 0.045 0.000 1.012 332 D CA 0.610 54.666 54.000 0.093 0.000 0.905 332 D CB 0.160 41.075 40.800 0.193 0.000 0.895 332 D HN 0.402 nan 8.370 nan 0.000 0.532 333 S N -0.162 115.543 115.700 0.009 0.000 2.486 333 S HA 0.671 5.139 4.470 -0.005 0.000 0.144 333 S C -0.454 174.134 174.600 -0.019 0.000 1.542 333 S CA -0.587 57.611 58.200 -0.003 0.000 1.262 333 S CB 1.280 64.476 63.200 -0.006 0.000 1.462 333 S HN 0.276 nan 8.310 nan 0.000 0.381 334 A N 0.000 122.811 122.820 -0.016 0.000 2.254 334 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 334 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 334 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486