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 2z2o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEFKLQELNL TNQDTGPYGI TVSDKGKVWI TQHKANMISC INLDGKITEY DATA SEQUENCE PLPTPDAKVM CLTISSDGEV WFTENAANKI GRITKKGIIK EYTLPNPDSA DATA SEQUENCE PYGITEGPNG DIWFTEMNGN RIGRITDDGK IREYELPNKG SYPSFITLGS DATA SEQUENCE DNALWFTENQ NNAIGRITES GDITEFKIPT PASGPVGITK GNDDALWFVE DATA SEQUENCE IIGNKIGRIT TSGEITEFKI PTPNARPHAI TAGAGIDLWF TEWGANKIGR DATA SEQUENCE LTSNNIIEEY PIQIKSAEPH GICFDGETIW FAMECDKIGK LTLIKDNME 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 E N 2.445 122.551 120.200 -0.156 0.000 2.113 2 E HA 0.597 4.946 4.350 -0.001 0.000 0.273 2 E C -1.394 175.058 176.600 -0.247 0.000 0.924 2 E CA -0.285 56.058 56.400 -0.094 0.000 0.764 2 E CB 1.735 31.392 29.700 -0.072 0.000 1.104 2 E HN 0.341 nan 8.360 nan 0.000 0.406 3 F N 2.601 122.563 119.950 0.020 0.000 2.404 3 F HA 0.253 4.780 4.527 -0.001 0.000 0.354 3 F C 0.602 176.378 175.800 -0.040 0.000 1.122 3 F CA -0.723 57.252 58.000 -0.042 0.000 1.080 3 F CB 1.144 40.070 39.000 -0.123 0.000 1.131 3 F HN 0.177 nan 8.300 nan 0.000 0.471 4 K N 4.339 124.785 120.400 0.076 0.000 2.227 4 K HA 0.477 4.796 4.320 -0.001 0.000 0.280 4 K C -1.314 175.293 176.600 0.011 0.000 1.041 4 K CA -0.722 55.580 56.287 0.024 0.000 0.905 4 K CB 0.807 33.288 32.500 -0.032 0.000 1.068 4 K HN 0.595 nan 8.250 nan 0.000 0.470 5 L N 4.542 125.776 121.223 0.017 0.000 2.272 5 L HA 0.307 4.647 4.340 -0.001 0.000 0.289 5 L C -1.127 175.721 176.870 -0.037 0.000 1.032 5 L CA 0.282 55.125 54.840 0.006 0.000 0.810 5 L CB 1.330 43.424 42.059 0.058 0.000 1.205 5 L HN 0.709 nan 8.230 nan 0.000 0.422 6 Q N 3.854 123.595 119.800 -0.098 0.000 2.301 6 Q HA 0.529 4.868 4.340 -0.001 0.000 0.267 6 Q C -1.130 174.781 176.000 -0.148 0.000 1.035 6 Q CA -0.718 55.014 55.803 -0.118 0.000 0.856 6 Q CB 2.390 31.033 28.738 -0.157 0.000 1.337 6 Q HN 0.683 nan 8.270 nan 0.000 0.450 7 E N 2.240 122.374 120.200 -0.111 0.000 2.210 7 E HA 0.509 4.859 4.350 -0.001 0.000 0.266 7 E C -1.184 175.362 176.600 -0.090 0.000 0.883 7 E CA -0.657 55.672 56.400 -0.118 0.000 0.761 7 E CB 1.270 30.928 29.700 -0.070 0.000 1.156 7 E HN 0.413 nan 8.360 nan 0.000 0.412 8 L N 2.636 123.807 121.223 -0.086 0.000 2.307 8 L HA 0.427 4.767 4.340 -0.001 0.000 0.284 8 L C -0.292 176.564 176.870 -0.024 0.000 1.023 8 L CA -1.254 53.562 54.840 -0.039 0.000 0.810 8 L CB 1.014 43.071 42.059 -0.003 0.000 1.231 8 L HN 0.482 nan 8.230 nan 0.000 0.423 9 N N 2.150 120.841 118.700 -0.016 0.000 2.530 9 N HA 0.439 5.178 4.740 -0.001 0.000 0.273 9 N C 0.132 175.640 175.510 -0.003 0.000 1.173 9 N CA -0.250 52.795 53.050 -0.008 0.000 0.967 9 N CB 1.149 39.631 38.487 -0.008 0.000 1.109 9 N HN 0.455 nan 8.380 nan 0.000 0.453 10 L N -0.386 120.838 121.223 0.001 0.000 2.928 10 L HA 0.252 4.592 4.340 -0.001 0.000 0.162 10 L C 1.818 178.683 176.870 -0.008 0.000 1.540 10 L CA -0.156 54.683 54.840 -0.000 0.000 1.836 10 L CB -0.107 41.957 42.059 0.009 0.000 2.626 10 L HN 0.514 nan 8.230 nan 0.000 0.549 11 T N -2.484 112.063 114.554 -0.012 0.000 2.990 11 T HA 0.199 4.548 4.350 -0.001 0.000 0.249 11 T C 0.761 175.450 174.700 -0.018 0.000 1.039 11 T CA 0.438 62.526 62.100 -0.020 0.000 1.036 11 T CB 0.043 68.894 68.868 -0.029 0.000 0.994 11 T HN 0.515 nan 8.240 nan 0.000 0.489 12 N N -0.848 117.845 118.700 -0.013 0.000 2.504 12 N HA 0.399 5.138 4.740 -0.001 0.000 0.115 12 N C -1.242 174.265 175.510 -0.005 0.000 1.699 12 N CA -0.642 52.401 53.050 -0.011 0.000 1.209 12 N CB 0.950 39.429 38.487 -0.013 0.000 0.989 12 N HN -0.074 nan 8.380 nan 0.000 0.366 13 Q N 0.541 120.339 119.800 -0.003 0.000 2.617 13 Q HA 0.137 4.477 4.340 -0.001 0.000 0.270 13 Q C -1.937 174.063 176.000 0.000 0.000 0.967 13 Q CA -0.366 55.438 55.803 0.002 0.000 0.887 13 Q CB 1.758 30.498 28.738 0.003 0.000 1.516 13 Q HN 0.485 nan 8.270 nan 0.000 0.395 14 D N 1.014 121.418 120.400 0.006 0.000 2.704 14 D HA -0.167 4.472 4.640 -0.001 0.000 0.232 14 D C 0.922 177.206 176.300 -0.026 0.000 1.183 14 D CA 1.690 55.691 54.000 0.001 0.000 0.647 14 D CB -0.475 40.328 40.800 0.005 0.000 1.013 14 D HN 0.714 nan 8.370 nan 0.000 0.415 15 T N -3.133 111.407 114.554 -0.024 0.000 3.054 15 T HA 0.287 4.636 4.350 -0.001 0.000 0.259 15 T C 1.517 176.158 174.700 -0.098 0.000 1.092 15 T CA 0.746 62.818 62.100 -0.047 0.000 1.121 15 T CB 0.408 69.268 68.868 -0.014 0.000 0.912 15 T HN 0.996 nan 8.240 nan 0.000 0.489 16 G N 2.857 111.617 108.800 -0.067 0.000 2.368 16 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.290 16 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.290 16 G C -2.711 172.259 174.900 0.117 0.000 1.098 16 G CA -0.561 44.477 45.100 -0.103 0.000 1.073 16 G HN 0.550 nan 8.290 nan 0.000 0.511 17 P HA 0.304 nan 4.420 nan 0.000 0.268 17 P C 0.037 177.574 177.300 0.396 0.000 1.204 17 P CA 0.110 63.358 63.100 0.247 0.000 0.768 17 P CB 0.827 32.639 31.700 0.187 0.000 0.842 18 Y N 2.659 123.104 120.300 0.242 0.000 3.280 18 Y HA 0.403 4.952 4.550 -0.001 0.000 0.195 18 Y C 0.979 177.041 175.900 0.271 0.000 0.916 18 Y CA 0.591 58.822 58.100 0.218 0.000 1.655 18 Y CB 0.056 38.581 38.460 0.107 0.000 1.472 18 Y HN 0.400 nan 8.280 nan 0.000 0.384 19 G N 1.671 110.718 108.800 0.412 0.000 2.400 19 G HA2 0.513 4.473 3.960 -0.001 0.000 0.301 19 G HA3 0.513 4.473 3.960 -0.001 0.000 0.301 19 G C -1.618 173.439 174.900 0.261 0.000 1.154 19 G CA -0.308 44.989 45.100 0.330 0.000 0.852 19 G HN 0.349 nan 8.290 nan 0.000 0.511 20 I N 0.084 120.807 120.570 0.255 0.000 2.775 20 I HA 0.685 4.854 4.170 -0.001 0.000 0.295 20 I C -0.676 175.562 176.117 0.201 0.000 1.287 20 I CA -0.356 61.073 61.300 0.214 0.000 1.029 20 I CB 2.481 40.611 38.000 0.217 0.000 1.282 20 I HN 0.734 nan 8.210 nan 0.000 0.426 21 T N 4.700 119.351 114.554 0.161 0.000 2.762 21 T HA 0.664 5.013 4.350 -0.001 0.000 0.301 21 T C -2.167 172.581 174.700 0.081 0.000 1.299 21 T CA -0.393 61.791 62.100 0.140 0.000 1.005 21 T CB 1.787 70.746 68.868 0.153 0.000 1.377 21 T HN 0.601 nan 8.240 nan 0.000 0.504 22 V N 2.207 122.157 119.914 0.060 0.000 2.932 22 V HA 0.766 4.885 4.120 -0.001 0.000 0.307 22 V C -0.077 176.055 176.094 0.064 0.000 1.147 22 V CA 0.004 62.303 62.300 -0.002 0.000 0.951 22 V CB 2.145 33.848 31.823 -0.200 0.000 1.031 22 V HN 1.252 nan 8.190 nan 0.000 0.426 23 S N 3.235 119.001 115.700 0.110 0.000 2.608 23 S HA 0.200 4.669 4.470 -0.001 0.000 0.261 23 S C 0.931 175.561 174.600 0.050 0.000 1.314 23 S CA 0.394 58.654 58.200 0.100 0.000 0.992 23 S CB 1.048 64.343 63.200 0.160 0.000 0.935 23 S HN 1.036 nan 8.310 nan 0.000 0.564 24 D N 0.170 120.600 120.400 0.049 0.000 2.265 24 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 24 D C 0.959 177.273 176.300 0.024 0.000 0.977 24 D CA 1.095 55.115 54.000 0.033 0.000 0.871 24 D CB -0.241 40.581 40.800 0.038 0.000 0.925 24 D HN 0.402 nan 8.370 nan 0.000 0.485 25 K N -0.943 119.476 120.400 0.032 0.000 2.372 25 K HA 0.389 4.709 4.320 -0.001 0.000 0.200 25 K C 1.105 177.710 176.600 0.009 0.000 1.022 25 K CA 0.303 56.604 56.287 0.024 0.000 1.125 25 K CB 0.560 33.081 32.500 0.035 0.000 0.855 25 K HN 0.251 nan 8.250 nan 0.000 0.524 26 G N 0.612 109.409 108.800 -0.006 0.000 2.159 26 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.227 26 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.227 26 G C -0.068 174.771 174.900 -0.102 0.000 0.986 26 G CA -0.005 45.070 45.100 -0.041 0.000 0.651 26 G HN 0.263 nan 8.290 nan 0.000 0.523 27 K N 0.888 121.247 120.400 -0.068 0.000 2.297 27 K HA 0.543 4.863 4.320 -0.001 0.000 0.286 27 K C 0.174 176.645 176.600 -0.215 0.000 1.053 27 K CA -0.441 55.757 56.287 -0.147 0.000 0.940 27 K CB 0.888 33.362 32.500 -0.044 0.000 1.019 27 K HN 0.012 nan 8.250 nan 0.000 0.475 28 V N 5.194 124.838 119.914 -0.450 0.000 2.472 28 V HA 0.333 4.453 4.120 -0.001 0.000 0.290 28 V C -0.911 174.929 176.094 -0.424 0.000 1.037 28 V CA -0.611 61.397 62.300 -0.487 0.000 0.908 28 V CB 0.799 32.071 31.823 -0.918 0.000 0.985 28 V HN 0.741 nan 8.190 nan 0.000 0.454 29 W N 4.901 126.101 121.300 -0.166 0.000 2.656 29 W HA 0.759 5.418 4.660 -0.001 0.000 0.327 29 W C -0.791 175.703 176.519 -0.043 0.000 1.041 29 W CA -0.496 56.798 57.345 -0.086 0.000 1.229 29 W CB 1.641 31.058 29.460 -0.071 0.000 1.397 29 W HN 0.218 nan 8.180 nan 0.000 0.479 30 I N 2.565 123.251 120.570 0.194 0.000 2.582 30 I HA 0.317 4.487 4.170 -0.001 0.000 0.292 30 I C 0.327 176.531 176.117 0.146 0.000 1.066 30 I CA -1.086 60.307 61.300 0.155 0.000 1.053 30 I CB 1.329 39.391 38.000 0.103 0.000 1.241 30 I HN 0.403 nan 8.210 nan 0.000 0.421 31 T N 2.514 117.162 114.554 0.156 0.000 2.882 31 T HA 0.566 4.915 4.350 -0.001 0.000 0.287 31 T C -0.222 174.569 174.700 0.153 0.000 0.992 31 T CA -0.633 61.536 62.100 0.115 0.000 1.076 31 T CB 1.416 70.356 68.868 0.119 0.000 0.961 31 T HN 0.560 nan 8.240 nan 0.000 0.490 32 Q N 1.779 121.634 119.800 0.093 0.000 2.558 32 Q HA 0.181 4.521 4.340 -0.001 0.000 0.252 32 Q C 1.033 177.053 176.000 0.034 0.000 1.015 32 Q CA -0.790 55.054 55.803 0.069 0.000 0.720 32 Q CB 0.686 29.441 28.738 0.028 0.000 1.215 32 Q HN 0.935 nan 8.270 nan 0.000 0.500 33 H N 1.557 120.650 119.070 0.039 0.000 2.457 33 H HA -0.000 4.555 4.556 -0.001 0.000 0.294 33 H C 0.493 175.826 175.328 0.008 0.000 1.064 33 H CA 1.046 57.090 56.048 -0.007 0.000 1.330 33 H CB 0.536 30.255 29.762 -0.072 0.000 1.395 33 H HN 0.302 nan 8.280 nan 0.000 0.541 34 K N 0.718 120.850 120.400 -0.447 0.000 2.098 34 K HA 0.175 4.495 4.320 -0.001 0.000 0.203 34 K C 2.405 178.944 176.600 -0.101 0.000 1.051 34 K CA 0.744 56.881 56.287 -0.249 0.000 0.957 34 K CB 0.150 32.490 32.500 -0.267 0.000 0.738 34 K HN 0.258 nan 8.250 nan 0.000 0.447 35 A N 1.539 124.307 122.820 -0.086 0.000 2.167 35 A HA -0.097 4.222 4.320 -0.001 0.000 0.214 35 A C 0.508 178.078 177.584 -0.024 0.000 1.151 35 A CA 0.632 52.644 52.037 -0.041 0.000 0.735 35 A CB -0.514 18.466 19.000 -0.032 0.000 0.802 35 A HN 0.532 nan 8.150 nan 0.000 0.467 36 N N -1.270 117.419 118.700 -0.018 0.000 2.756 36 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 36 N C -0.188 175.311 175.510 -0.018 0.000 1.062 36 N CA 1.388 54.436 53.050 -0.004 0.000 0.696 36 N CB -1.360 37.130 38.487 0.005 0.000 0.946 36 N HN 0.817 nan 8.380 nan 0.000 0.548 37 M N -2.161 117.424 119.600 -0.026 0.000 2.721 37 M HA 0.585 5.064 4.480 -0.001 0.000 0.271 37 M C -1.240 175.037 176.300 -0.040 0.000 1.259 37 M CA -0.984 54.297 55.300 -0.030 0.000 0.835 37 M CB 1.679 34.277 32.600 -0.003 0.000 1.689 37 M HN -0.069 nan 8.290 nan 0.000 0.470 38 I N 1.190 121.751 120.570 -0.015 0.000 2.530 38 I HA 0.572 4.741 4.170 -0.001 0.000 0.297 38 I C -0.611 175.618 176.117 0.187 0.000 1.011 38 I CA -0.489 60.837 61.300 0.043 0.000 1.107 38 I CB 2.464 40.429 38.000 -0.058 0.000 1.285 38 I HN 0.777 nan 8.210 nan 0.000 0.436 39 S N 3.677 119.461 115.700 0.139 0.000 2.566 39 S HA 0.636 5.106 4.470 -0.001 0.000 0.298 39 S C -0.889 173.656 174.600 -0.092 0.000 1.083 39 S CA -0.681 57.559 58.200 0.067 0.000 0.978 39 S CB 1.886 65.085 63.200 -0.002 0.000 1.073 39 S HN 0.787 nan 8.310 nan 0.000 0.491 40 C N 1.242 120.352 119.300 -0.317 0.000 2.634 40 C HA 0.826 5.286 4.460 -0.001 0.000 0.313 40 C C -0.815 173.900 174.990 -0.458 0.000 1.198 40 C CA -0.970 57.594 59.018 -0.757 0.000 1.605 40 C CB -0.567 26.134 27.740 -1.732 0.000 2.196 40 C HN 0.829 nan 8.230 nan 0.000 0.486 41 I N 3.927 124.230 120.570 -0.445 0.000 2.382 41 I HA 0.311 4.481 4.170 -0.001 0.000 0.286 41 I C -0.169 175.793 176.117 -0.260 0.000 1.002 41 I CA -0.125 61.014 61.300 -0.269 0.000 1.135 41 I CB 0.961 38.848 38.000 -0.188 0.000 1.288 41 I HN 0.696 nan 8.210 nan 0.000 0.448 42 N N 4.133 122.726 118.700 -0.178 0.000 2.288 42 N HA 0.226 4.966 4.740 -0.001 0.000 0.237 42 N C 1.157 176.628 175.510 -0.065 0.000 1.311 42 N CA -0.206 52.771 53.050 -0.122 0.000 0.909 42 N CB 0.770 39.206 38.487 -0.084 0.000 1.167 42 N HN 0.522 nan 8.380 nan 0.000 0.476 43 L N -0.032 121.169 121.223 -0.037 0.000 2.131 43 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 43 L C 1.316 178.192 176.870 0.010 0.000 1.092 43 L CA 1.208 56.050 54.840 0.003 0.000 0.759 43 L CB -0.439 41.622 42.059 0.004 0.000 0.903 43 L HN 0.627 nan 8.230 nan 0.000 0.435 44 D N -0.680 119.716 120.400 -0.007 0.000 2.363 44 D HA -0.026 4.613 4.640 -0.001 0.000 0.226 44 D C 1.517 177.814 176.300 -0.005 0.000 1.020 44 D CA 0.900 54.897 54.000 -0.006 0.000 0.892 44 D CB 0.041 40.834 40.800 -0.013 0.000 0.900 44 D HN 0.289 nan 8.370 nan 0.000 0.531 45 G N 0.602 109.399 108.800 -0.005 0.000 2.195 45 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.246 45 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.246 45 G C 0.205 175.089 174.900 -0.027 0.000 0.984 45 G CA 0.195 45.294 45.100 -0.001 0.000 0.633 45 G HN 0.769 nan 8.290 nan 0.000 0.525 46 K N 1.042 121.417 120.400 -0.041 0.000 2.412 46 K HA 0.594 4.913 4.320 -0.001 0.000 0.281 46 K C 0.309 176.859 176.600 -0.083 0.000 1.027 46 K CA -0.313 55.941 56.287 -0.055 0.000 0.989 46 K CB 0.851 33.319 32.500 -0.053 0.000 0.935 46 K HN 0.258 nan 8.250 nan 0.000 0.475 47 I N 3.177 123.697 120.570 -0.084 0.000 2.392 47 I HA 0.175 4.344 4.170 -0.001 0.000 0.295 47 I C -0.279 175.764 176.117 -0.124 0.000 0.985 47 I CA -0.887 60.348 61.300 -0.109 0.000 1.221 47 I CB 1.912 39.864 38.000 -0.081 0.000 1.366 47 I HN 0.732 nan 8.210 nan 0.000 0.467 48 T N 5.301 119.761 114.554 -0.156 0.000 2.829 48 T HA 0.381 4.730 4.350 -0.001 0.000 0.280 48 T C -0.421 174.146 174.700 -0.221 0.000 0.999 48 T CA -0.689 61.291 62.100 -0.200 0.000 0.983 48 T CB 1.659 70.413 68.868 -0.191 0.000 0.968 48 T HN 0.489 nan 8.240 nan 0.000 0.446 49 E N 1.197 121.209 120.200 -0.313 0.000 2.221 49 E HA 0.439 4.788 4.350 -0.001 0.000 0.268 49 E C -1.388 174.931 176.600 -0.467 0.000 0.933 49 E CA -0.824 55.438 56.400 -0.229 0.000 0.809 49 E CB 1.674 31.296 29.700 -0.130 0.000 1.190 49 E HN 0.574 nan 8.360 nan 0.000 0.406 50 Y N 0.910 121.200 120.300 -0.016 0.000 2.681 50 Y HA 0.263 4.813 4.550 -0.001 0.000 0.347 50 Y C -2.384 173.491 175.900 -0.042 0.000 1.029 50 Y CA -2.636 55.459 58.100 -0.008 0.000 1.279 50 Y CB 0.983 39.464 38.460 0.036 0.000 1.096 50 Y HN 0.329 nan 8.280 nan 0.000 0.580 51 P HA 0.092 nan 4.420 nan 0.000 0.271 51 P C -0.245 177.072 177.300 0.027 0.000 1.216 51 P CA 0.021 63.131 63.100 0.017 0.000 0.771 51 P CB 0.941 32.638 31.700 -0.005 0.000 0.864 52 L N 5.830 127.059 121.223 0.009 0.000 2.371 52 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 52 L C -1.070 175.820 176.870 0.032 0.000 1.124 52 L CA -1.627 53.231 54.840 0.030 0.000 0.816 52 L CB 0.517 42.594 42.059 0.030 0.000 1.129 52 L HN 0.294 nan 8.230 nan 0.000 0.448 53 P HA -0.080 nan 4.420 nan 0.000 0.216 53 P C 0.379 177.687 177.300 0.013 0.000 1.153 53 P CA 0.991 64.101 63.100 0.016 0.000 0.848 53 P CB 0.138 31.841 31.700 0.004 0.000 0.787 54 T N 2.907 117.474 114.554 0.022 0.000 2.737 54 T HA 0.234 4.584 4.350 -0.001 0.000 0.296 54 T C -2.362 172.351 174.700 0.022 0.000 0.922 54 T CA -1.240 60.871 62.100 0.017 0.000 1.079 54 T CB 0.408 69.287 68.868 0.018 0.000 0.892 54 T HN 0.008 nan 8.240 nan 0.000 0.514 55 P HA 0.131 nan 4.420 nan 0.000 0.272 55 P C 0.089 177.402 177.300 0.021 0.000 1.223 55 P CA -0.076 63.033 63.100 0.016 0.000 0.784 55 P CB 0.289 31.995 31.700 0.010 0.000 0.923 56 D N 0.761 121.175 120.400 0.024 0.000 2.697 56 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 56 D C 0.791 177.113 176.300 0.036 0.000 1.167 56 D CA 1.008 55.027 54.000 0.031 0.000 0.656 56 D CB -1.156 39.661 40.800 0.028 0.000 1.025 56 D HN 0.403 nan 8.370 nan 0.000 0.419 57 A N 1.696 124.541 122.820 0.042 0.000 2.178 57 A HA 0.056 4.375 4.320 -0.001 0.000 0.211 57 A C 1.310 178.922 177.584 0.047 0.000 1.157 57 A CA 1.153 53.219 52.037 0.048 0.000 0.780 57 A CB 0.008 19.050 19.000 0.070 0.000 0.828 57 A HN 0.464 nan 8.150 nan 0.000 0.476 58 K N -0.117 120.313 120.400 0.051 0.000 3.689 58 K HA -0.143 4.176 4.320 -0.001 0.000 0.276 58 K C -0.292 176.312 176.600 0.007 0.000 0.932 58 K CA 0.389 56.697 56.287 0.035 0.000 0.758 58 K CB -1.752 30.745 32.500 -0.005 0.000 1.500 58 K HN 0.430 nan 8.250 nan 0.000 0.448 59 V N 4.156 124.096 119.914 0.044 0.000 2.585 59 V HA -0.020 4.099 4.120 -0.001 0.000 0.296 59 V C 1.147 177.227 176.094 -0.024 0.000 1.035 59 V CA 0.324 62.651 62.300 0.045 0.000 1.084 59 V CB 0.915 32.746 31.823 0.014 0.000 0.953 59 V HN 0.575 nan 8.190 nan 0.000 0.483 60 M N 4.864 124.430 119.600 -0.056 0.000 3.184 60 M HA 0.280 4.760 4.480 -0.001 0.000 0.187 60 M C 0.478 176.761 176.300 -0.029 0.000 1.866 60 M CA 0.543 55.717 55.300 -0.210 0.000 1.505 60 M CB 0.342 32.697 32.600 -0.409 0.000 1.032 60 M HN 0.564 nan 8.290 nan 0.000 0.597 61 C N 2.263 121.503 119.300 -0.100 0.000 2.399 61 C HA 0.859 5.318 4.460 -0.001 0.000 0.348 61 C C 0.065 175.118 174.990 0.106 0.000 1.183 61 C CA -0.939 58.067 59.018 -0.021 0.000 2.023 61 C CB 1.706 29.317 27.740 -0.216 0.000 2.361 61 C HN 0.589 nan 8.230 nan 0.000 0.521 62 L N -0.189 121.124 121.223 0.149 0.000 2.479 62 L HA 0.944 5.284 4.340 -0.001 0.000 0.255 62 L C -0.834 176.134 176.870 0.164 0.000 1.026 62 L CA -0.082 54.869 54.840 0.186 0.000 0.842 62 L CB 2.049 44.210 42.059 0.170 0.000 1.444 62 L HN 0.609 nan 8.230 nan 0.000 0.409 63 T N 0.838 115.486 114.554 0.157 0.000 2.853 63 T HA 0.664 5.014 4.350 -0.001 0.000 0.311 63 T C -1.474 173.275 174.700 0.082 0.000 1.307 63 T CA -0.430 61.749 62.100 0.131 0.000 1.019 63 T CB 1.653 70.612 68.868 0.151 0.000 1.264 63 T HN 0.597 nan 8.240 nan 0.000 0.497 64 I N 3.532 124.128 120.570 0.043 0.000 2.362 64 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 64 I C 0.834 176.993 176.117 0.070 0.000 0.994 64 I CA -0.737 60.559 61.300 -0.006 0.000 1.158 64 I CB 1.927 39.884 38.000 -0.071 0.000 1.315 64 I HN 0.713 nan 8.210 nan 0.000 0.451 65 S N 3.167 118.943 115.700 0.128 0.000 2.624 65 S HA 0.153 4.622 4.470 -0.001 0.000 0.263 65 S C 1.275 175.924 174.600 0.081 0.000 1.287 65 S CA -0.173 58.098 58.200 0.118 0.000 0.990 65 S CB 1.354 64.674 63.200 0.201 0.000 0.950 65 S HN 0.719 nan 8.310 nan 0.000 0.561 66 S N 0.238 115.979 115.700 0.068 0.000 2.419 66 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 66 S C 1.242 175.878 174.600 0.060 0.000 1.016 66 S CA 1.075 59.309 58.200 0.058 0.000 0.974 66 S CB -0.771 62.459 63.200 0.050 0.000 0.786 66 S HN 0.931 nan 8.310 nan 0.000 0.492 67 D N 1.068 121.514 120.400 0.076 0.000 2.328 67 D HA 0.171 4.810 4.640 -0.001 0.000 0.226 67 D C 1.289 177.625 176.300 0.060 0.000 1.066 67 D CA 0.638 54.680 54.000 0.072 0.000 0.861 67 D CB -0.539 40.312 40.800 0.085 0.000 0.912 67 D HN 0.567 nan 8.370 nan 0.000 0.521 68 G N 0.300 109.131 108.800 0.052 0.000 2.157 68 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 68 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 68 G C -0.069 174.806 174.900 -0.042 0.000 0.979 68 G CA 0.144 45.254 45.100 0.016 0.000 0.650 68 G HN 0.488 nan 8.290 nan 0.000 0.529 69 E N -0.687 119.507 120.200 -0.011 0.000 2.280 69 E HA 0.578 4.927 4.350 -0.001 0.000 0.264 69 E C -0.147 176.349 176.600 -0.174 0.000 1.064 69 E CA -0.837 55.490 56.400 -0.121 0.000 0.900 69 E CB 2.148 31.789 29.700 -0.099 0.000 1.123 69 E HN 0.092 nan 8.360 nan 0.000 0.418 70 V N 2.030 121.710 119.914 -0.389 0.000 2.370 70 V HA 0.227 4.346 4.120 -0.001 0.000 0.283 70 V C -1.025 174.946 176.094 -0.205 0.000 1.023 70 V CA -0.653 61.426 62.300 -0.368 0.000 0.857 70 V CB 0.169 31.549 31.823 -0.740 0.000 0.985 70 V HN 0.559 nan 8.190 nan 0.000 0.443 71 W N 5.690 126.958 121.300 -0.054 0.000 2.551 71 W HA 0.793 5.453 4.660 -0.001 0.000 0.330 71 W C -0.375 176.181 176.519 0.063 0.000 1.063 71 W CA -0.596 56.715 57.345 -0.056 0.000 1.222 71 W CB 1.681 31.098 29.460 -0.072 0.000 1.349 71 W HN 0.584 nan 8.180 nan 0.000 0.536 72 F N -0.644 119.378 119.950 0.121 0.000 2.686 72 F HA 0.781 5.307 4.527 -0.001 0.000 0.311 72 F C -0.423 175.373 175.800 -0.007 0.000 1.128 72 F CA -1.531 56.489 58.000 0.034 0.000 0.946 72 F CB 0.899 39.892 39.000 -0.011 0.000 1.336 72 F HN 0.183 nan 8.300 nan 0.000 0.457 73 T N -1.513 113.137 114.554 0.161 0.000 2.824 73 T HA 0.492 4.841 4.350 -0.001 0.000 0.280 73 T C -0.805 173.960 174.700 0.108 0.000 0.995 73 T CA -0.716 61.390 62.100 0.009 0.000 1.009 73 T CB 1.633 70.472 68.868 -0.048 0.000 0.955 73 T HN 0.740 nan 8.240 nan 0.000 0.452 74 E N 2.509 122.735 120.200 0.044 0.000 2.167 74 E HA 0.137 4.487 4.350 -0.001 0.000 0.247 74 E C 0.866 177.478 176.600 0.020 0.000 0.961 74 E CA -0.426 56.016 56.400 0.069 0.000 0.797 74 E CB 0.520 30.264 29.700 0.074 0.000 1.182 74 E HN 0.698 nan 8.360 nan 0.000 0.437 75 N N 2.486 121.196 118.700 0.017 0.000 2.223 75 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 75 N C 1.250 176.774 175.510 0.023 0.000 1.016 75 N CA 1.244 54.310 53.050 0.026 0.000 0.863 75 N CB 0.272 38.782 38.487 0.037 0.000 0.983 75 N HN 0.398 nan 8.380 nan 0.000 0.429 76 A N -0.174 122.656 122.820 0.018 0.000 2.115 76 A HA 0.413 4.733 4.320 -0.001 0.000 0.211 76 A C 1.921 179.515 177.584 0.016 0.000 1.169 76 A CA 0.688 52.736 52.037 0.018 0.000 0.787 76 A CB -0.065 18.947 19.000 0.020 0.000 0.858 76 A HN 0.361 nan 8.150 nan 0.000 0.474 77 A N -0.808 122.021 122.820 0.016 0.000 2.275 77 A HA 0.289 4.608 4.320 -0.001 0.000 0.212 77 A C 0.862 178.445 177.584 -0.002 0.000 1.201 77 A CA 0.644 52.687 52.037 0.009 0.000 0.843 77 A CB -0.495 18.514 19.000 0.015 0.000 0.873 77 A HN 0.650 nan 8.150 nan 0.000 0.492 78 N N -0.947 117.750 118.700 -0.005 0.000 2.754 78 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 78 N C -0.667 174.822 175.510 -0.035 0.000 1.093 78 N CA 1.398 54.440 53.050 -0.014 0.000 0.699 78 N CB -1.388 37.096 38.487 -0.006 0.000 1.016 78 N HN 0.675 nan 8.380 nan 0.000 0.552 79 K N -0.105 120.260 120.400 -0.057 0.000 2.443 79 K HA 0.566 4.886 4.320 -0.001 0.000 0.251 79 K C -0.463 176.032 176.600 -0.175 0.000 0.972 79 K CA -1.004 55.230 56.287 -0.090 0.000 0.833 79 K CB 1.598 34.057 32.500 -0.068 0.000 1.317 79 K HN -0.047 nan 8.250 nan 0.000 0.441 80 I N 1.373 121.817 120.570 -0.210 0.000 2.441 80 I HA 0.430 4.599 4.170 -0.001 0.000 0.295 80 I C 0.500 176.429 176.117 -0.314 0.000 0.994 80 I CA -0.402 60.722 61.300 -0.293 0.000 1.144 80 I CB 1.176 38.998 38.000 -0.297 0.000 1.314 80 I HN 0.763 nan 8.210 nan 0.000 0.445 81 G N 5.119 113.421 108.800 -0.829 0.000 2.498 81 G HA2 0.759 4.719 3.960 -0.001 0.000 0.312 81 G HA3 0.759 4.719 3.960 -0.001 0.000 0.312 81 G C -1.033 173.080 174.900 -1.312 0.000 1.230 81 G CA -0.710 43.573 45.100 -1.361 0.000 0.968 81 G HN 0.602 nan 8.290 nan 0.000 0.481 82 R N 0.777 120.762 120.500 -0.858 0.000 2.548 82 R HA 0.461 4.801 4.340 -0.001 0.000 0.280 82 R C -1.609 174.456 176.300 -0.391 0.000 1.061 82 R CA -0.702 54.877 56.100 -0.868 0.000 0.915 82 R CB 1.605 31.135 30.300 -1.284 0.000 1.210 82 R HN 0.442 nan 8.270 nan 0.000 0.442 83 I N 4.301 124.670 120.570 -0.336 0.000 2.355 83 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 83 I C 0.877 176.827 176.117 -0.280 0.000 0.999 83 I CA -0.792 60.364 61.300 -0.240 0.000 1.163 83 I CB 1.956 39.757 38.000 -0.332 0.000 1.316 83 I HN 0.727 nan 8.210 nan 0.000 0.454 84 T N 2.353 116.797 114.554 -0.182 0.000 2.726 84 T HA 0.201 4.550 4.350 -0.001 0.000 0.294 84 T C 1.090 175.749 174.700 -0.068 0.000 1.013 84 T CA -0.572 61.453 62.100 -0.125 0.000 0.996 84 T CB 1.056 69.881 68.868 -0.072 0.000 1.016 84 T HN 0.479 nan 8.240 nan 0.000 0.529 85 K N 0.379 120.761 120.400 -0.028 0.000 2.362 85 K HA -0.037 4.283 4.320 -0.001 0.000 0.200 85 K C 1.834 178.459 176.600 0.042 0.000 1.046 85 K CA 0.937 57.233 56.287 0.014 0.000 0.952 85 K CB -0.111 32.404 32.500 0.025 0.000 0.753 85 K HN 0.634 nan 8.250 nan 0.000 0.466 86 K N -0.097 120.321 120.400 0.031 0.000 2.525 86 K HA 0.004 4.324 4.320 -0.001 0.000 0.192 86 K C 0.896 177.545 176.600 0.081 0.000 1.029 86 K CA 0.540 56.856 56.287 0.048 0.000 1.029 86 K CB 0.194 32.712 32.500 0.030 0.000 0.814 86 K HN 0.309 nan 8.250 nan 0.000 0.503 87 G N 1.500 110.360 108.800 0.100 0.000 2.143 87 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.249 87 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.249 87 G C 0.031 175.028 174.900 0.163 0.000 0.981 87 G CA -0.291 44.932 45.100 0.205 0.000 0.665 87 G HN 0.124 nan 8.290 nan 0.000 0.528 88 I N 0.872 121.478 120.570 0.060 0.000 2.428 88 I HA 0.528 4.698 4.170 -0.001 0.000 0.296 88 I C 0.839 176.952 176.117 -0.007 0.000 0.985 88 I CA -1.662 59.656 61.300 0.030 0.000 1.260 88 I CB 1.350 39.348 38.000 -0.003 0.000 1.389 88 I HN 0.019 nan 8.210 nan 0.000 0.484 89 I N 5.748 126.320 120.570 0.003 0.000 2.359 89 I HA 0.326 4.496 4.170 -0.001 0.000 0.294 89 I C 0.044 176.101 176.117 -0.099 0.000 0.987 89 I CA -0.557 60.732 61.300 -0.018 0.000 1.225 89 I CB 0.989 39.033 38.000 0.074 0.000 1.366 89 I HN 0.392 nan 8.210 nan 0.000 0.466 90 K N 5.807 126.081 120.400 -0.209 0.000 2.324 90 K HA 0.600 4.919 4.320 -0.001 0.000 0.253 90 K C -1.125 175.167 176.600 -0.515 0.000 0.932 90 K CA -0.810 55.256 56.287 -0.368 0.000 0.799 90 K CB 2.401 34.637 32.500 -0.441 0.000 1.154 90 K HN 0.487 nan 8.250 nan 0.000 0.425 91 E N 1.592 121.464 120.200 -0.547 0.000 2.212 91 E HA 0.350 4.699 4.350 -0.001 0.000 0.268 91 E C -1.380 174.828 176.600 -0.653 0.000 0.902 91 E CA -0.859 55.252 56.400 -0.481 0.000 0.779 91 E CB 1.614 31.176 29.700 -0.230 0.000 1.172 91 E HN 0.369 nan 8.360 nan 0.000 0.409 92 Y N 0.297 120.518 120.300 -0.132 0.000 2.338 92 Y HA 0.274 4.824 4.550 -0.001 0.000 0.333 92 Y C 0.031 175.873 175.900 -0.097 0.000 0.968 92 Y CA -0.960 57.086 58.100 -0.090 0.000 1.123 92 Y CB 1.975 40.398 38.460 -0.062 0.000 1.165 92 Y HN 0.298 nan 8.280 nan 0.000 0.452 93 T N 4.888 119.476 114.554 0.057 0.000 2.817 93 T HA 0.387 4.736 4.350 -0.001 0.000 0.293 93 T C 0.257 174.969 174.700 0.020 0.000 0.964 93 T CA -0.590 61.517 62.100 0.013 0.000 1.085 93 T CB 0.342 69.209 68.868 -0.002 0.000 0.921 93 T HN 0.389 nan 8.240 nan 0.000 0.502 94 L N 5.578 126.802 121.223 0.001 0.000 2.452 94 L HA 0.209 4.548 4.340 -0.001 0.000 0.267 94 L C -0.738 176.134 176.870 0.004 0.000 1.188 94 L CA -1.670 53.176 54.840 0.010 0.000 0.821 94 L CB 0.580 42.649 42.059 0.016 0.000 1.102 94 L HN 0.494 nan 8.230 nan 0.000 0.470 95 P HA -0.028 nan 4.420 nan 0.000 0.227 95 P C -0.289 177.000 177.300 -0.018 0.000 1.161 95 P CA 0.854 63.944 63.100 -0.015 0.000 0.788 95 P CB 0.322 32.003 31.700 -0.031 0.000 0.822 96 N N 0.844 119.535 118.700 -0.016 0.000 2.399 96 N HA 0.312 5.051 4.740 -0.001 0.000 0.295 96 N C -2.675 172.828 175.510 -0.011 0.000 1.048 96 N CA -1.735 51.304 53.050 -0.017 0.000 0.886 96 N CB 1.273 39.746 38.487 -0.024 0.000 1.185 96 N HN -0.001 nan 8.380 nan 0.000 0.487 97 P HA 0.121 nan 4.420 nan 0.000 0.272 97 P C -0.562 176.735 177.300 -0.006 0.000 1.223 97 P CA 0.094 63.190 63.100 -0.007 0.000 0.784 97 P CB 0.417 32.113 31.700 -0.006 0.000 0.923 98 D N -0.132 120.267 120.400 -0.002 0.000 2.689 98 D HA -0.132 4.508 4.640 -0.001 0.000 0.237 98 D C 0.488 176.786 176.300 -0.003 0.000 1.148 98 D CA 0.891 54.892 54.000 0.001 0.000 0.656 98 D CB -1.745 39.056 40.800 0.002 0.000 1.050 98 D HN 0.244 nan 8.370 nan 0.000 0.426 99 S N -0.574 115.127 115.700 0.002 0.000 2.436 99 S HA 0.180 4.649 4.470 -0.001 0.000 0.228 99 S C 1.251 175.859 174.600 0.014 0.000 1.014 99 S CA 0.645 58.847 58.200 0.004 0.000 0.950 99 S CB 0.204 63.419 63.200 0.024 0.000 0.784 99 S HN 0.994 nan 8.310 nan 0.000 0.504 100 A N 1.746 124.581 122.820 0.026 0.000 2.360 100 A HA -0.102 4.218 4.320 -0.001 0.000 0.289 100 A C -2.508 175.128 177.584 0.087 0.000 1.437 100 A CA -0.089 51.977 52.037 0.048 0.000 0.734 100 A CB -1.780 17.247 19.000 0.044 0.000 1.145 100 A HN 0.346 nan 8.150 nan 0.000 0.374 101 P HA 0.267 nan 4.420 nan 0.000 0.268 101 P C 0.191 177.579 177.300 0.147 0.000 1.205 101 P CA 0.649 63.816 63.100 0.112 0.000 0.771 101 P CB 0.686 32.362 31.700 -0.040 0.000 0.858 102 Y N 3.132 123.450 120.300 0.030 0.000 3.147 102 Y HA 0.408 4.957 4.550 -0.001 0.000 0.153 102 Y C 1.345 177.220 175.900 -0.041 0.000 0.875 102 Y CA 0.842 58.928 58.100 -0.023 0.000 1.849 102 Y CB -0.114 38.326 38.460 -0.034 0.000 1.322 102 Y HN 0.424 nan 8.280 nan 0.000 0.348 103 G N 1.887 110.721 108.800 0.057 0.000 2.544 103 G HA2 0.388 4.347 3.960 -0.001 0.000 0.242 103 G HA3 0.388 4.347 3.960 -0.001 0.000 0.242 103 G C -1.248 173.716 174.900 0.106 0.000 1.247 103 G CA -0.002 45.074 45.100 -0.040 0.000 0.840 103 G HN 0.451 nan 8.290 nan 0.000 0.578 104 I N -0.217 120.424 120.570 0.119 0.000 2.787 104 I HA 0.648 4.818 4.170 -0.001 0.000 0.294 104 I C -0.674 175.556 176.117 0.188 0.000 1.365 104 I CA -0.401 61.015 61.300 0.192 0.000 1.029 104 I CB 2.485 40.583 38.000 0.163 0.000 1.313 104 I HN 0.780 nan 8.210 nan 0.000 0.431 105 T N 4.182 118.850 114.554 0.191 0.000 2.749 105 T HA 0.252 4.602 4.350 -0.001 0.000 0.310 105 T C -1.839 172.938 174.700 0.128 0.000 1.496 105 T CA -0.506 61.689 62.100 0.157 0.000 1.006 105 T CB 1.652 70.619 68.868 0.166 0.000 1.457 105 T HN 0.734 nan 8.240 nan 0.000 0.497 106 E N 0.538 120.790 120.200 0.088 0.000 2.249 106 E HA 0.590 4.940 4.350 -0.001 0.000 0.280 106 E C 0.429 177.065 176.600 0.060 0.000 1.016 106 E CA -0.536 55.905 56.400 0.067 0.000 0.830 106 E CB 0.891 30.611 29.700 0.033 0.000 1.081 106 E HN 0.758 nan 8.360 nan 0.000 0.395 107 G N 2.958 111.824 108.800 0.110 0.000 2.543 107 G HA2 0.184 4.143 3.960 -0.001 0.000 0.290 107 G HA3 0.184 4.143 3.960 -0.001 0.000 0.290 107 G C -1.578 173.317 174.900 -0.007 0.000 1.310 107 G CA -0.891 44.158 45.100 -0.084 0.000 1.025 107 G HN 0.530 nan 8.290 nan 0.000 0.502 108 P HA -0.079 nan 4.420 nan 0.000 0.220 108 P C 0.498 177.820 177.300 0.035 0.000 1.148 108 P CA 1.153 64.248 63.100 -0.007 0.000 0.803 108 P CB 0.201 31.882 31.700 -0.031 0.000 0.782 109 N N -1.451 117.294 118.700 0.075 0.000 2.282 109 N HA 0.315 5.054 4.740 -0.001 0.000 0.240 109 N C 0.848 176.398 175.510 0.066 0.000 1.182 109 N CA 0.439 53.532 53.050 0.070 0.000 0.874 109 N CB 0.549 39.082 38.487 0.077 0.000 1.126 109 N HN 0.052 nan 8.380 nan 0.000 0.516 110 G N 0.231 109.071 108.800 0.067 0.000 2.176 110 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.253 110 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.253 110 G C -0.298 174.599 174.900 -0.004 0.000 0.979 110 G CA -0.181 44.940 45.100 0.034 0.000 0.641 110 G HN 0.291 nan 8.290 nan 0.000 0.530 111 D N 0.310 120.733 120.400 0.038 0.000 2.360 111 D HA 0.464 5.104 4.640 -0.001 0.000 0.242 111 D C 0.936 177.206 176.300 -0.050 0.000 1.184 111 D CA -0.010 53.944 54.000 -0.077 0.000 0.930 111 D CB 0.677 41.416 40.800 -0.103 0.000 1.161 111 D HN 0.112 nan 8.370 nan 0.000 0.447 112 I N 1.318 121.702 120.570 -0.310 0.000 2.354 112 I HA 0.223 4.393 4.170 -0.001 0.000 0.292 112 I C -0.510 175.564 176.117 -0.071 0.000 0.989 112 I CA -0.558 60.586 61.300 -0.261 0.000 1.188 112 I CB 0.519 38.029 38.000 -0.817 0.000 1.342 112 I HN 0.213 nan 8.210 nan 0.000 0.457 113 W N 7.650 128.902 121.300 -0.079 0.000 2.606 113 W HA 0.620 5.280 4.660 -0.001 0.000 0.332 113 W C -0.365 176.167 176.519 0.021 0.000 1.052 113 W CA -0.532 56.743 57.345 -0.115 0.000 1.223 113 W CB 1.369 30.757 29.460 -0.119 0.000 1.383 113 W HN 0.288 nan 8.180 nan 0.000 0.524 114 F N -0.565 119.455 119.950 0.117 0.000 2.626 114 F HA 0.797 5.324 4.527 -0.001 0.000 0.311 114 F C -0.061 175.747 175.800 0.013 0.000 1.088 114 F CA -1.551 56.480 58.000 0.052 0.000 0.949 114 F CB 0.754 39.755 39.000 0.002 0.000 1.322 114 F HN 0.224 nan 8.300 nan 0.000 0.461 115 T N -1.571 113.085 114.554 0.171 0.000 2.922 115 T HA 0.549 4.899 4.350 -0.001 0.000 0.285 115 T C -0.762 174.041 174.700 0.173 0.000 1.005 115 T CA -0.705 61.430 62.100 0.057 0.000 1.061 115 T CB 1.545 70.456 68.868 0.072 0.000 1.007 115 T HN 0.759 nan 8.240 nan 0.000 0.502 116 E N 2.176 122.414 120.200 0.063 0.000 2.207 116 E HA 0.233 4.582 4.350 -0.001 0.000 0.250 116 E C 0.725 177.319 176.600 -0.010 0.000 0.890 116 E CA -0.385 56.059 56.400 0.074 0.000 0.749 116 E CB 1.664 31.397 29.700 0.056 0.000 1.193 116 E HN 0.730 nan 8.360 nan 0.000 0.423 117 M N 3.002 122.607 119.600 0.009 0.000 2.067 117 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 117 M C 1.717 177.862 176.300 -0.258 0.000 1.069 117 M CA 1.983 57.240 55.300 -0.071 0.000 1.117 117 M CB 0.021 32.618 32.600 -0.005 0.000 1.334 117 M HN 0.357 nan 8.290 nan 0.000 0.407 118 N N -0.205 118.393 118.700 -0.170 0.000 2.250 118 N HA -0.012 4.727 4.740 -0.001 0.000 0.181 118 N C 1.613 177.010 175.510 -0.189 0.000 1.017 118 N CA 1.520 54.436 53.050 -0.222 0.000 0.866 118 N CB -0.403 38.043 38.487 -0.069 0.000 0.985 118 N HN 0.410 nan 8.380 nan 0.000 0.429 119 G N -0.112 108.620 108.800 -0.113 0.000 2.470 119 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 119 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 119 G C 0.480 175.315 174.900 -0.109 0.000 1.121 119 G CA 0.797 45.846 45.100 -0.085 0.000 0.766 119 G HN 0.551 nan 8.290 nan 0.000 0.553 120 N N -1.054 117.556 118.700 -0.150 0.000 2.758 120 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 120 N C 0.271 175.726 175.510 -0.092 0.000 1.076 120 N CA 1.276 54.245 53.050 -0.136 0.000 0.696 120 N CB -0.857 37.554 38.487 -0.127 0.000 0.979 120 N HN 0.898 nan 8.380 nan 0.000 0.550 121 R N -1.318 119.121 120.500 -0.101 0.000 2.781 121 R HA 0.673 5.013 4.340 -0.001 0.000 0.269 121 R C -1.168 175.030 176.300 -0.170 0.000 1.025 121 R CA -1.035 55.000 56.100 -0.109 0.000 0.914 121 R CB 0.956 31.201 30.300 -0.093 0.000 1.236 121 R HN -0.032 nan 8.270 nan 0.000 0.465 122 I N 0.955 121.415 120.570 -0.184 0.000 2.441 122 I HA 0.533 4.703 4.170 -0.001 0.000 0.295 122 I C 0.418 176.345 176.117 -0.318 0.000 0.994 122 I CA -0.451 60.692 61.300 -0.262 0.000 1.144 122 I CB 1.330 39.203 38.000 -0.213 0.000 1.314 122 I HN 0.904 nan 8.210 nan 0.000 0.445 123 G N 5.529 113.867 108.800 -0.769 0.000 2.473 123 G HA2 0.803 4.762 3.960 -0.001 0.000 0.321 123 G HA3 0.803 4.762 3.960 -0.001 0.000 0.321 123 G C -0.843 173.230 174.900 -1.377 0.000 1.200 123 G CA -0.717 43.662 45.100 -1.202 0.000 0.963 123 G HN 0.712 nan 8.290 nan 0.000 0.483 124 R N 0.152 120.065 120.500 -0.979 0.000 2.626 124 R HA 0.711 5.050 4.340 -0.001 0.000 0.274 124 R C -2.153 173.875 176.300 -0.452 0.000 1.031 124 R CA -0.876 54.679 56.100 -0.909 0.000 0.898 124 R CB 2.014 31.411 30.300 -1.504 0.000 1.222 124 R HN 0.524 nan 8.270 nan 0.000 0.455 125 I N 2.906 123.273 120.570 -0.339 0.000 2.533 125 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 125 I C -0.206 175.684 176.117 -0.378 0.000 1.056 125 I CA -0.519 60.612 61.300 -0.282 0.000 1.057 125 I CB 2.553 40.434 38.000 -0.198 0.000 1.240 125 I HN 0.990 nan 8.210 nan 0.000 0.423 126 T N 0.928 115.312 114.554 -0.283 0.000 2.816 126 T HA 0.195 4.545 4.350 -0.001 0.000 0.282 126 T C 0.692 175.307 174.700 -0.142 0.000 0.993 126 T CA -0.247 61.731 62.100 -0.204 0.000 0.994 126 T CB 1.146 69.935 68.868 -0.131 0.000 1.025 126 T HN 0.645 nan 8.240 nan 0.000 0.529 127 D N -0.496 119.878 120.400 -0.043 0.000 2.263 127 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 127 D C 1.356 177.720 176.300 0.107 0.000 0.971 127 D CA 0.911 54.976 54.000 0.109 0.000 0.867 127 D CB -0.131 40.728 40.800 0.098 0.000 0.929 127 D HN 0.745 nan 8.370 nan 0.000 0.492 128 D N -1.607 118.807 120.400 0.023 0.000 2.328 128 D HA 0.136 4.776 4.640 -0.001 0.000 0.221 128 D C 1.254 177.543 176.300 -0.019 0.000 1.072 128 D CA 0.716 54.730 54.000 0.024 0.000 0.850 128 D CB -0.019 40.785 40.800 0.007 0.000 0.922 128 D HN 0.192 nan 8.370 nan 0.000 0.516 129 G N 0.694 109.402 108.800 -0.153 0.000 2.157 129 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.239 129 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.239 129 G C 0.184 174.916 174.900 -0.280 0.000 0.982 129 G CA -0.106 44.727 45.100 -0.446 0.000 0.650 129 G HN 0.326 nan 8.290 nan 0.000 0.527 130 K N 0.263 120.557 120.400 -0.176 0.000 2.276 130 K HA 0.567 4.886 4.320 -0.001 0.000 0.283 130 K C 0.097 176.595 176.600 -0.170 0.000 1.044 130 K CA -0.212 55.993 56.287 -0.136 0.000 0.944 130 K CB 1.304 33.742 32.500 -0.103 0.000 1.012 130 K HN 0.287 nan 8.250 nan 0.000 0.472 131 I N 2.892 123.375 120.570 -0.144 0.000 2.404 131 I HA 0.352 4.522 4.170 -0.001 0.000 0.293 131 I C 0.046 176.042 176.117 -0.201 0.000 0.992 131 I CA -0.655 60.557 61.300 -0.147 0.000 1.149 131 I CB 1.598 39.561 38.000 -0.061 0.000 1.315 131 I HN 0.436 nan 8.210 nan 0.000 0.446 132 R N 5.220 125.536 120.500 -0.306 0.000 2.686 132 R HA 0.592 4.932 4.340 -0.001 0.000 0.286 132 R C -1.261 174.701 176.300 -0.564 0.000 0.969 132 R CA -0.524 55.326 56.100 -0.417 0.000 0.898 132 R CB 1.934 31.960 30.300 -0.456 0.000 1.183 132 R HN 0.623 nan 8.270 nan 0.000 0.456 133 E N 2.142 121.983 120.200 -0.598 0.000 2.312 133 E HA 0.312 4.661 4.350 -0.001 0.000 0.267 133 E C -1.631 174.525 176.600 -0.741 0.000 0.894 133 E CA -0.821 55.234 56.400 -0.574 0.000 0.773 133 E CB 2.247 31.766 29.700 -0.302 0.000 1.241 133 E HN 0.428 nan 8.360 nan 0.000 0.432 134 Y N 0.745 120.943 120.300 -0.171 0.000 2.326 134 Y HA 0.201 4.750 4.550 -0.001 0.000 0.329 134 Y C 0.037 175.872 175.900 -0.108 0.000 0.973 134 Y CA -1.072 56.960 58.100 -0.114 0.000 1.162 134 Y CB 1.309 39.722 38.460 -0.078 0.000 1.147 134 Y HN 0.250 nan 8.280 nan 0.000 0.456 135 E N 3.767 123.980 120.200 0.022 0.000 2.376 135 E HA 0.138 4.487 4.350 -0.001 0.000 0.266 135 E C -0.248 176.362 176.600 0.017 0.000 1.009 135 E CA -0.107 56.289 56.400 -0.006 0.000 0.902 135 E CB 1.000 30.690 29.700 -0.017 0.000 0.972 135 E HN 0.646 nan 8.360 nan 0.000 0.439 136 L N 5.393 126.616 121.223 0.001 0.000 2.426 136 L HA 0.044 4.384 4.340 -0.001 0.000 0.271 136 L C -0.862 176.014 176.870 0.010 0.000 1.169 136 L CA -1.260 53.594 54.840 0.024 0.000 0.836 136 L CB 0.123 42.203 42.059 0.035 0.000 1.112 136 L HN 0.352 nan 8.230 nan 0.000 0.465 137 P HA -0.063 nan 4.420 nan 0.000 0.218 137 P C -0.197 177.099 177.300 -0.006 0.000 1.152 137 P CA 1.028 64.125 63.100 -0.005 0.000 0.826 137 P CB 0.212 31.901 31.700 -0.018 0.000 0.790 138 N N 1.497 120.197 118.700 -0.000 0.000 2.419 138 N HA 0.103 4.843 4.740 -0.001 0.000 0.277 138 N C 0.260 175.774 175.510 0.008 0.000 1.006 138 N CA -0.379 52.673 53.050 0.003 0.000 0.923 138 N CB 1.669 40.159 38.487 0.005 0.000 1.140 138 N HN 0.237 nan 8.380 nan 0.000 0.488 139 K N 0.251 120.655 120.400 0.006 0.000 2.469 139 K HA 0.147 4.466 4.320 -0.001 0.000 0.274 139 K C 0.746 177.362 176.600 0.026 0.000 0.983 139 K CA 0.222 56.512 56.287 0.004 0.000 0.974 139 K CB 0.226 32.730 32.500 0.007 0.000 0.913 139 K HN 0.598 nan 8.250 nan 0.000 0.493 140 G N 2.213 111.019 108.800 0.009 0.000 2.323 140 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.292 140 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.292 140 G C 0.413 175.422 174.900 0.182 0.000 1.040 140 G CA 0.424 45.570 45.100 0.077 0.000 0.942 140 G HN 0.619 nan 8.290 nan 0.000 0.506 141 S N -1.073 114.668 115.700 0.069 0.000 2.470 141 S HA 0.139 4.608 4.470 -0.001 0.000 0.225 141 S C 0.953 175.682 174.600 0.215 0.000 1.006 141 S CA 0.606 58.886 58.200 0.132 0.000 0.934 141 S CB -0.128 63.126 63.200 0.091 0.000 0.778 141 S HN 0.937 nan 8.310 nan 0.000 0.517 142 Y N 0.791 121.110 120.300 0.032 0.000 3.001 142 Y HA -0.137 4.412 4.550 -0.001 0.000 0.187 142 Y C -2.455 173.473 175.900 0.046 0.000 1.462 142 Y CA -0.610 57.500 58.100 0.017 0.000 0.936 142 Y CB -1.792 36.667 38.460 -0.003 0.000 1.337 142 Y HN 0.211 nan 8.280 nan 0.000 0.428 143 P HA 0.056 nan 4.420 nan 0.000 0.267 143 P C 0.344 177.734 177.300 0.149 0.000 1.205 143 P CA 0.608 63.810 63.100 0.170 0.000 0.765 143 P CB 2.165 33.888 31.700 0.039 0.000 0.828 144 S N 3.374 119.216 115.700 0.237 0.000 3.290 144 S HA 0.367 4.836 4.470 -0.001 0.000 0.176 144 S C -0.052 174.770 174.600 0.371 0.000 0.815 144 S CA -0.291 58.042 58.200 0.221 0.000 1.075 144 S CB -0.395 62.958 63.200 0.254 0.000 0.879 144 S HN 0.194 nan 8.310 nan 0.000 0.795 145 F N 1.443 121.606 119.950 0.355 0.000 2.382 145 F HA 0.615 5.141 4.527 -0.001 0.000 0.331 145 F C 0.298 176.293 175.800 0.326 0.000 1.121 145 F CA -0.242 57.961 58.000 0.338 0.000 1.183 145 F CB 0.920 40.083 39.000 0.270 0.000 1.207 145 F HN 0.303 nan 8.300 nan 0.000 0.555 146 I N 0.856 121.706 120.570 0.467 0.000 2.802 146 I HA 0.549 4.718 4.170 -0.001 0.000 0.298 146 I C -0.926 175.394 176.117 0.337 0.000 1.176 146 I CA 0.073 61.609 61.300 0.394 0.000 1.025 146 I CB 2.290 40.465 38.000 0.292 0.000 1.243 146 I HN 0.583 nan 8.210 nan 0.000 0.424 147 T N 5.717 120.454 114.554 0.305 0.000 2.821 147 T HA 0.445 4.794 4.350 -0.001 0.000 0.306 147 T C -1.896 172.928 174.700 0.206 0.000 1.313 147 T CA -0.480 61.764 62.100 0.241 0.000 1.012 147 T CB 1.429 70.440 68.868 0.237 0.000 1.298 147 T HN 0.485 nan 8.240 nan 0.000 0.502 148 L N 3.223 124.531 121.223 0.142 0.000 2.260 148 L HA 0.752 5.092 4.340 -0.001 0.000 0.289 148 L C 0.719 177.667 176.870 0.129 0.000 1.057 148 L CA 0.245 55.147 54.840 0.104 0.000 0.811 148 L CB 0.375 42.461 42.059 0.045 0.000 1.184 148 L HN 0.765 nan 8.230 nan 0.000 0.429 149 G N 2.200 111.128 108.800 0.214 0.000 2.562 149 G HA2 0.326 4.286 3.960 -0.001 0.000 0.275 149 G HA3 0.326 4.286 3.960 -0.001 0.000 0.275 149 G C 0.711 175.656 174.900 0.074 0.000 1.196 149 G CA 0.124 45.282 45.100 0.097 0.000 0.908 149 G HN 0.839 nan 8.290 nan 0.000 0.524 150 S N -0.728 114.977 115.700 0.009 0.000 2.481 150 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 150 S C 1.391 176.023 174.600 0.052 0.000 0.996 150 S CA 1.313 59.527 58.200 0.024 0.000 0.942 150 S CB -0.028 63.170 63.200 -0.004 0.000 0.768 150 S HN 0.680 nan 8.310 nan 0.000 0.520 151 D N 1.048 121.510 120.400 0.104 0.000 2.328 151 D HA 0.014 4.653 4.640 -0.001 0.000 0.226 151 D C 0.249 176.606 176.300 0.095 0.000 1.066 151 D CA 0.041 54.113 54.000 0.120 0.000 0.861 151 D CB -1.416 39.501 40.800 0.196 0.000 0.912 151 D HN 0.566 nan 8.370 nan 0.000 0.521 152 N N -1.152 117.598 118.700 0.083 0.000 2.753 152 N HA -0.190 4.549 4.740 -0.001 0.000 0.251 152 N C -0.180 175.310 175.510 -0.034 0.000 1.097 152 N CA 0.353 53.416 53.050 0.023 0.000 0.786 152 N CB -0.896 37.593 38.487 0.003 0.000 1.137 152 N HN 0.463 nan 8.380 nan 0.000 0.566 153 A N 0.152 122.985 122.820 0.022 0.000 2.269 153 A HA 0.667 4.986 4.320 -0.001 0.000 0.319 153 A C 0.082 177.604 177.584 -0.104 0.000 1.110 153 A CA -0.406 51.545 52.037 -0.142 0.000 0.847 153 A CB 0.683 19.541 19.000 -0.237 0.000 1.161 153 A HN 0.125 nan 8.150 nan 0.000 0.497 154 L N 0.451 121.481 121.223 -0.322 0.000 2.305 154 L HA 0.294 4.634 4.340 -0.001 0.000 0.281 154 L C -1.090 175.748 176.870 -0.053 0.000 1.085 154 L CA 0.263 54.997 54.840 -0.177 0.000 0.813 154 L CB 0.244 42.059 42.059 -0.407 0.000 1.157 154 L HN 0.771 nan 8.230 nan 0.000 0.436 155 W N 5.346 126.684 121.300 0.063 0.000 2.587 155 W HA 0.588 5.248 4.660 -0.001 0.000 0.324 155 W C -0.211 176.408 176.519 0.168 0.000 1.040 155 W CA -0.442 56.925 57.345 0.037 0.000 1.222 155 W CB 1.513 30.969 29.460 -0.007 0.000 1.381 155 W HN 0.318 nan 8.180 nan 0.000 0.483 156 F N -0.241 119.841 119.950 0.221 0.000 2.626 156 F HA 0.823 5.350 4.527 -0.001 0.000 0.311 156 F C -0.117 175.764 175.800 0.136 0.000 1.088 156 F CA -1.538 56.571 58.000 0.182 0.000 0.949 156 F CB 0.849 39.928 39.000 0.132 0.000 1.322 156 F HN 0.166 nan 8.300 nan 0.000 0.461 157 T N -1.358 113.385 114.554 0.316 0.000 2.882 157 T HA 0.476 4.826 4.350 -0.001 0.000 0.287 157 T C -0.724 174.125 174.700 0.247 0.000 0.992 157 T CA -0.734 61.461 62.100 0.158 0.000 1.076 157 T CB 1.434 70.405 68.868 0.173 0.000 0.961 157 T HN 0.740 nan 8.240 nan 0.000 0.490 158 E N 2.205 122.481 120.200 0.125 0.000 2.256 158 E HA 0.162 4.511 4.350 -0.001 0.000 0.243 158 E C 0.796 177.467 176.600 0.117 0.000 0.925 158 E CA -0.498 55.997 56.400 0.158 0.000 0.748 158 E CB 0.729 30.497 29.700 0.113 0.000 1.206 158 E HN 0.718 nan 8.360 nan 0.000 0.428 159 N N 2.136 120.927 118.700 0.152 0.000 2.223 159 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 159 N C 0.681 176.236 175.510 0.076 0.000 1.016 159 N CA 1.173 54.289 53.050 0.110 0.000 0.863 159 N CB 0.431 38.980 38.487 0.103 0.000 0.983 159 N HN 0.368 nan 8.380 nan 0.000 0.429 160 Q N -0.245 119.628 119.800 0.121 0.000 2.194 160 Q HA 0.120 4.459 4.340 -0.001 0.000 0.214 160 Q C 0.013 176.068 176.000 0.092 0.000 0.838 160 Q CA 0.027 55.882 55.803 0.088 0.000 0.972 160 Q CB 0.370 29.172 28.738 0.107 0.000 1.131 160 Q HN 0.280 nan 8.270 nan 0.000 0.498 161 N N 1.145 119.894 118.700 0.082 0.000 2.177 161 N HA 0.016 4.755 4.740 -0.001 0.000 0.218 161 N C -0.124 175.399 175.510 0.022 0.000 1.182 161 N CA -0.038 53.042 53.050 0.050 0.000 0.882 161 N CB 0.110 38.626 38.487 0.050 0.000 1.052 161 N HN 0.158 nan 8.380 nan 0.000 0.519 162 N N -0.147 118.567 118.700 0.023 0.000 2.714 162 N HA -0.245 4.495 4.740 -0.001 0.000 0.252 162 N C -1.247 174.252 175.510 -0.019 0.000 1.014 162 N CA 0.641 53.696 53.050 0.009 0.000 0.735 162 N CB -0.841 37.655 38.487 0.014 0.000 0.924 162 N HN 0.348 nan 8.380 nan 0.000 0.540 163 A N 0.528 123.321 122.820 -0.044 0.000 2.556 163 A HA 0.709 5.029 4.320 -0.001 0.000 0.294 163 A C -0.659 176.830 177.584 -0.158 0.000 1.091 163 A CA -0.672 51.315 52.037 -0.083 0.000 0.704 163 A CB 1.270 20.227 19.000 -0.071 0.000 1.300 163 A HN 0.191 nan 8.150 nan 0.000 0.406 164 I N 1.689 122.153 120.570 -0.176 0.000 2.336 164 I HA 0.496 4.665 4.170 -0.001 0.000 0.292 164 I C 0.830 176.814 176.117 -0.222 0.000 0.991 164 I CA -0.196 60.980 61.300 -0.207 0.000 1.227 164 I CB 0.622 38.534 38.000 -0.148 0.000 1.366 164 I HN 0.750 nan 8.210 nan 0.000 0.466 165 G N 5.851 114.259 108.800 -0.654 0.000 2.410 165 G HA2 0.655 4.615 3.960 -0.001 0.000 0.330 165 G HA3 0.655 4.615 3.960 -0.001 0.000 0.330 165 G C -0.611 173.628 174.900 -1.102 0.000 1.142 165 G CA -0.685 43.778 45.100 -1.062 0.000 0.902 165 G HN 0.621 nan 8.290 nan 0.000 0.491 166 R N 1.538 121.550 120.500 -0.813 0.000 2.532 166 R HA 0.618 4.957 4.340 -0.001 0.000 0.297 166 R C -1.725 174.313 176.300 -0.436 0.000 0.984 166 R CA -0.754 54.804 56.100 -0.903 0.000 0.884 166 R CB 1.625 31.131 30.300 -1.323 0.000 1.182 166 R HN 0.479 nan 8.270 nan 0.000 0.442 167 I N 4.052 124.457 120.570 -0.275 0.000 2.498 167 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 167 I C -0.151 175.756 176.117 -0.350 0.000 1.032 167 I CA -0.446 60.730 61.300 -0.206 0.000 1.073 167 I CB 2.262 40.238 38.000 -0.041 0.000 1.251 167 I HN 0.885 nan 8.210 nan 0.000 0.426 168 T N 1.960 116.336 114.554 -0.297 0.000 2.824 168 T HA 0.209 4.559 4.350 -0.001 0.000 0.277 168 T C 0.932 175.493 174.700 -0.232 0.000 0.975 168 T CA -0.423 61.520 62.100 -0.263 0.000 0.966 168 T CB 1.364 70.133 68.868 -0.164 0.000 1.054 168 T HN 0.686 nan 8.240 nan 0.000 0.533 169 E N 0.233 120.348 120.200 -0.142 0.000 2.265 169 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 169 E C 1.678 178.342 176.600 0.107 0.000 0.996 169 E CA 0.993 57.435 56.400 0.069 0.000 0.832 169 E CB -0.393 29.349 29.700 0.070 0.000 0.756 169 E HN 0.671 nan 8.360 nan 0.000 0.491 170 S N -0.989 114.709 115.700 -0.003 0.000 2.558 170 S HA 0.187 4.656 4.470 -0.001 0.000 0.217 170 S C 1.240 175.800 174.600 -0.068 0.000 0.975 170 S CA 0.606 58.808 58.200 0.003 0.000 0.912 170 S CB 0.532 63.728 63.200 -0.007 0.000 0.776 170 S HN 0.495 nan 8.310 nan 0.000 0.526 171 G N 2.261 110.907 108.800 -0.257 0.000 2.132 171 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.228 171 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.228 171 G C -0.339 174.390 174.900 -0.286 0.000 1.000 171 G CA 0.004 44.736 45.100 -0.613 0.000 0.693 171 G HN 0.551 nan 8.290 nan 0.000 0.515 172 D N 0.121 120.410 120.400 -0.186 0.000 2.348 172 D HA 0.492 5.132 4.640 -0.001 0.000 0.253 172 D C 0.732 176.937 176.300 -0.158 0.000 1.161 172 D CA -0.248 53.671 54.000 -0.134 0.000 0.876 172 D CB 0.318 41.050 40.800 -0.113 0.000 1.160 172 D HN 0.295 nan 8.370 nan 0.000 0.459 173 I N 3.476 123.970 120.570 -0.128 0.000 2.354 173 I HA 0.280 4.449 4.170 -0.001 0.000 0.292 173 I C -0.098 175.902 176.117 -0.194 0.000 0.989 173 I CA -0.487 60.734 61.300 -0.132 0.000 1.188 173 I CB 1.918 39.888 38.000 -0.049 0.000 1.342 173 I HN 0.325 nan 8.210 nan 0.000 0.457 174 T N 4.988 119.363 114.554 -0.298 0.000 2.863 174 T HA 0.466 4.816 4.350 -0.001 0.000 0.285 174 T C -0.709 173.627 174.700 -0.607 0.000 1.009 174 T CA -0.801 61.038 62.100 -0.435 0.000 0.989 174 T CB 1.794 70.382 68.868 -0.468 0.000 1.004 174 T HN 0.462 nan 8.240 nan 0.000 0.455 175 E N 1.192 120.994 120.200 -0.663 0.000 2.248 175 E HA 0.485 4.834 4.350 -0.001 0.000 0.267 175 E C -1.349 174.829 176.600 -0.703 0.000 0.877 175 E CA -0.642 55.407 56.400 -0.585 0.000 0.759 175 E CB 1.759 31.283 29.700 -0.294 0.000 1.182 175 E HN 0.458 nan 8.360 nan 0.000 0.418 176 F N 2.330 122.206 119.950 -0.124 0.000 2.375 176 F HA 0.324 4.851 4.527 -0.001 0.000 0.361 176 F C 0.529 176.278 175.800 -0.085 0.000 1.117 176 F CA -1.193 56.761 58.000 -0.077 0.000 1.037 176 F CB 0.876 39.855 39.000 -0.036 0.000 1.192 176 F HN -0.015 nan 8.300 nan 0.000 0.452 177 K N 3.756 124.196 120.400 0.067 0.000 2.382 177 K HA 0.296 4.616 4.320 -0.001 0.000 0.275 177 K C -0.098 176.528 176.600 0.044 0.000 1.009 177 K CA -0.009 56.295 56.287 0.029 0.000 0.970 177 K CB 1.150 33.658 32.500 0.013 0.000 0.934 177 K HN 0.624 nan 8.250 nan 0.000 0.479 178 I N 5.383 125.966 120.570 0.023 0.000 2.428 178 I HA 0.051 4.221 4.170 -0.001 0.000 0.289 178 I C -1.073 175.066 176.117 0.038 0.000 1.019 178 I CA -1.824 59.504 61.300 0.047 0.000 1.351 178 I CB 1.131 39.167 38.000 0.059 0.000 1.412 178 I HN 0.420 nan 8.210 nan 0.000 0.513 179 P HA -0.046 nan 4.420 nan 0.000 0.221 179 P C 0.335 177.638 177.300 0.005 0.000 1.150 179 P CA 0.783 63.888 63.100 0.008 0.000 0.800 179 P CB -0.125 31.568 31.700 -0.013 0.000 0.787 180 T N 3.273 117.835 114.554 0.015 0.000 2.769 180 T HA 0.220 4.570 4.350 -0.001 0.000 0.293 180 T C -2.408 172.304 174.700 0.021 0.000 0.931 180 T CA -0.953 61.155 62.100 0.014 0.000 1.139 180 T CB 0.013 68.892 68.868 0.018 0.000 0.881 180 T HN 0.013 nan 8.240 nan 0.000 0.532 181 P HA 0.228 nan 4.420 nan 0.000 0.265 181 P C 0.253 177.564 177.300 0.019 0.000 1.193 181 P CA 0.061 63.169 63.100 0.014 0.000 0.765 181 P CB 0.238 31.943 31.700 0.009 0.000 0.823 182 A N 2.663 125.494 122.820 0.019 0.000 2.704 182 A HA -0.217 4.102 4.320 -0.001 0.000 0.299 182 A C 1.612 179.212 177.584 0.028 0.000 1.507 182 A CA 1.234 53.283 52.037 0.020 0.000 0.776 182 A CB -2.415 16.593 19.000 0.014 0.000 1.027 182 A HN 0.620 nan 8.150 nan 0.000 0.475 183 S N -0.687 115.037 115.700 0.039 0.000 2.496 183 S HA 0.377 4.847 4.470 -0.001 0.000 0.224 183 S C 1.866 176.506 174.600 0.066 0.000 0.996 183 S CA 1.059 59.291 58.200 0.055 0.000 0.927 183 S CB -0.308 62.937 63.200 0.075 0.000 0.774 183 S HN 2.549 nan 8.310 nan 0.000 0.524 184 G N 2.970 111.804 108.800 0.057 0.000 2.353 184 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.294 184 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.294 184 G C -2.350 172.605 174.900 0.091 0.000 1.077 184 G CA -0.283 44.852 45.100 0.059 0.000 1.098 184 G HN 0.577 nan 8.290 nan 0.000 0.511 185 P HA 0.406 nan 4.420 nan 0.000 0.271 185 P C 0.578 177.964 177.300 0.143 0.000 1.216 185 P CA -0.147 63.034 63.100 0.134 0.000 0.776 185 P CB 2.207 33.923 31.700 0.027 0.000 0.881 186 V N 2.697 122.707 119.914 0.159 0.000 4.508 186 V HA 0.331 4.450 4.120 -0.001 0.000 0.169 186 V C 1.324 177.496 176.094 0.130 0.000 1.084 186 V CA 0.829 63.243 62.300 0.191 0.000 1.371 186 V CB -0.773 31.128 31.823 0.130 0.000 1.878 186 V HN 0.672 nan 8.190 nan 0.000 0.506 187 G N 0.558 109.219 108.800 -0.232 0.000 2.544 187 G HA2 0.499 4.458 3.960 -0.001 0.000 0.242 187 G HA3 0.499 4.458 3.960 -0.001 0.000 0.242 187 G C -0.975 173.877 174.900 -0.081 0.000 1.247 187 G CA 0.271 44.986 45.100 -0.642 0.000 0.840 187 G HN 0.367 nan 8.290 nan 0.000 0.578 188 I N -0.140 120.435 120.570 0.009 0.000 2.841 188 I HA 0.663 4.833 4.170 -0.001 0.000 0.298 188 I C -0.671 175.564 176.117 0.196 0.000 1.304 188 I CA -0.462 60.957 61.300 0.199 0.000 1.019 188 I CB 2.554 40.716 38.000 0.270 0.000 1.282 188 I HN 0.701 nan 8.210 nan 0.000 0.432 189 T N 4.842 119.520 114.554 0.208 0.000 2.821 189 T HA 0.308 4.658 4.350 -0.001 0.000 0.306 189 T C -1.604 173.205 174.700 0.182 0.000 1.313 189 T CA -0.672 61.542 62.100 0.190 0.000 1.012 189 T CB 1.738 70.704 68.868 0.164 0.000 1.298 189 T HN 0.634 nan 8.240 nan 0.000 0.502 190 K N 1.346 121.832 120.400 0.144 0.000 2.234 190 K HA 0.580 4.900 4.320 -0.001 0.000 0.282 190 K C 0.459 177.145 176.600 0.144 0.000 1.039 190 K CA -0.432 55.926 56.287 0.118 0.000 0.928 190 K CB 0.470 33.013 32.500 0.071 0.000 1.039 190 K HN 0.701 nan 8.250 nan 0.000 0.470 191 G N 2.545 111.484 108.800 0.232 0.000 2.507 191 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.271 191 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.271 191 G C 0.453 175.397 174.900 0.074 0.000 1.189 191 G CA -0.644 44.515 45.100 0.099 0.000 0.859 191 G HN 0.767 nan 8.290 nan 0.000 0.542 192 N N 0.490 119.196 118.700 0.010 0.000 2.443 192 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 192 N C 1.489 177.025 175.510 0.043 0.000 1.037 192 N CA 1.206 54.273 53.050 0.029 0.000 0.896 192 N CB 0.113 38.608 38.487 0.012 0.000 0.959 192 N HN 0.726 nan 8.380 nan 0.000 0.442 193 D N 0.096 120.539 120.400 0.072 0.000 2.336 193 D HA -0.061 4.578 4.640 -0.001 0.000 0.229 193 D C -0.190 176.156 176.300 0.076 0.000 1.061 193 D CA 0.111 54.164 54.000 0.089 0.000 0.875 193 D CB -0.093 40.794 40.800 0.144 0.000 0.904 193 D HN -0.105 nan 8.370 nan 0.000 0.525 194 D N -1.099 119.341 120.400 0.067 0.000 3.077 194 D HA -0.172 4.467 4.640 -0.001 0.000 0.217 194 D C 0.272 176.541 176.300 -0.051 0.000 1.162 194 D CA 1.133 55.141 54.000 0.014 0.000 0.943 194 D CB -1.475 39.323 40.800 -0.003 0.000 1.122 194 D HN 0.575 nan 8.370 nan 0.000 0.413 195 A N 0.053 122.862 122.820 -0.019 0.000 2.257 195 A HA 0.581 4.900 4.320 -0.001 0.000 0.289 195 A C 0.341 177.832 177.584 -0.156 0.000 1.095 195 A CA -0.434 51.488 52.037 -0.192 0.000 0.836 195 A CB 0.733 19.556 19.000 -0.295 0.000 1.111 195 A HN 0.112 nan 8.150 nan 0.000 0.497 196 L N -0.174 120.831 121.223 -0.363 0.000 2.350 196 L HA 0.337 4.676 4.340 -0.001 0.000 0.275 196 L C -0.961 175.819 176.870 -0.149 0.000 1.099 196 L CA 0.159 54.882 54.840 -0.196 0.000 0.808 196 L CB 0.398 42.244 42.059 -0.356 0.000 1.149 196 L HN 0.784 nan 8.230 nan 0.000 0.442 197 W N 4.294 125.593 121.300 -0.001 0.000 2.632 197 W HA 0.595 5.254 4.660 -0.001 0.000 0.328 197 W C -0.172 176.388 176.519 0.068 0.000 1.044 197 W CA -0.421 56.905 57.345 -0.031 0.000 1.225 197 W CB 1.540 30.945 29.460 -0.091 0.000 1.396 197 W HN 0.332 nan 8.180 nan 0.000 0.499 198 F N 1.020 121.038 119.950 0.113 0.000 2.650 198 F HA 0.873 5.400 4.527 -0.001 0.000 0.320 198 F C -0.768 175.024 175.800 -0.013 0.000 1.091 198 F CA -1.857 56.166 58.000 0.037 0.000 0.962 198 F CB 0.563 39.575 39.000 0.019 0.000 1.363 198 F HN 0.195 nan 8.300 nan 0.000 0.482 199 V N -1.222 118.775 119.914 0.138 0.000 2.715 199 V HA 0.668 4.788 4.120 -0.001 0.000 0.310 199 V C -1.043 175.139 176.094 0.147 0.000 1.054 199 V CA -0.730 61.563 62.300 -0.012 0.000 0.928 199 V CB 1.770 33.536 31.823 -0.096 0.000 1.007 199 V HN 0.901 nan 8.190 nan 0.000 0.437 200 E N 3.133 123.377 120.200 0.074 0.000 2.102 200 E HA 0.402 4.752 4.350 -0.001 0.000 0.263 200 E C 0.434 177.081 176.600 0.078 0.000 0.894 200 E CA -0.347 56.122 56.400 0.115 0.000 0.746 200 E CB 2.302 32.065 29.700 0.105 0.000 1.129 200 E HN 0.802 nan 8.360 nan 0.000 0.416 201 I N 3.372 123.999 120.570 0.095 0.000 2.439 201 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 201 I C 1.133 177.306 176.117 0.093 0.000 1.139 201 I CA 0.950 62.313 61.300 0.106 0.000 1.438 201 I CB 0.342 38.412 38.000 0.116 0.000 1.085 201 I HN 0.584 nan 8.210 nan 0.000 0.427 202 I N 0.113 120.727 120.570 0.073 0.000 2.556 202 I HA 0.029 4.199 4.170 -0.001 0.000 0.251 202 I C 2.598 178.747 176.117 0.052 0.000 1.105 202 I CA 1.270 62.606 61.300 0.060 0.000 1.436 202 I CB -2.107 35.920 38.000 0.046 0.000 1.139 202 I HN 0.201 nan 8.210 nan 0.000 0.438 203 G N 0.824 109.654 108.800 0.050 0.000 2.470 203 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.220 203 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.220 203 G C 0.806 175.721 174.900 0.024 0.000 1.121 203 G CA 0.842 45.964 45.100 0.035 0.000 0.766 203 G HN 0.535 nan 8.290 nan 0.000 0.553 204 N N -1.134 117.586 118.700 0.032 0.000 2.738 204 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 204 N C -0.479 175.027 175.510 -0.007 0.000 1.047 204 N CA 1.014 54.080 53.050 0.027 0.000 0.707 204 N CB -0.846 37.665 38.487 0.040 0.000 0.937 204 N HN 0.535 nan 8.380 nan 0.000 0.545 205 K N -0.048 120.327 120.400 -0.042 0.000 2.508 205 K HA 0.504 4.823 4.320 -0.001 0.000 0.260 205 K C -0.594 175.900 176.600 -0.177 0.000 0.949 205 K CA -0.966 55.270 56.287 -0.085 0.000 0.834 205 K CB 1.421 33.875 32.500 -0.078 0.000 1.365 205 K HN -0.059 nan 8.250 nan 0.000 0.437 206 I N 1.740 122.195 120.570 -0.192 0.000 2.353 206 I HA 0.339 4.508 4.170 -0.001 0.000 0.293 206 I C 0.692 176.667 176.117 -0.237 0.000 0.992 206 I CA -0.246 60.904 61.300 -0.249 0.000 1.268 206 I CB 0.822 38.709 38.000 -0.189 0.000 1.387 206 I HN 0.703 nan 8.210 nan 0.000 0.478 207 G N 5.740 114.084 108.800 -0.761 0.000 2.420 207 G HA2 0.656 4.616 3.960 -0.001 0.000 0.331 207 G HA3 0.656 4.616 3.960 -0.001 0.000 0.331 207 G C -0.722 173.516 174.900 -1.102 0.000 1.168 207 G CA -0.712 43.654 45.100 -1.224 0.000 0.936 207 G HN 0.603 nan 8.290 nan 0.000 0.479 208 R N 1.510 121.540 120.500 -0.783 0.000 2.534 208 R HA 0.675 5.015 4.340 -0.001 0.000 0.301 208 R C -1.604 174.429 176.300 -0.446 0.000 0.961 208 R CA -0.780 54.734 56.100 -0.977 0.000 0.871 208 R CB 1.662 31.136 30.300 -1.378 0.000 1.170 208 R HN 0.478 nan 8.270 nan 0.000 0.446 209 I N 3.977 124.332 120.570 -0.358 0.000 2.512 209 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 209 I C -0.178 175.670 176.117 -0.449 0.000 1.069 209 I CA -0.454 60.673 61.300 -0.288 0.000 1.056 209 I CB 2.198 40.107 38.000 -0.152 0.000 1.229 209 I HN 0.881 nan 8.210 nan 0.000 0.429 210 T N 1.508 115.831 114.554 -0.385 0.000 2.813 210 T HA 0.110 4.459 4.350 -0.001 0.000 0.297 210 T C 1.365 175.808 174.700 -0.428 0.000 1.036 210 T CA 0.193 62.078 62.100 -0.357 0.000 1.044 210 T CB 1.111 69.846 68.868 -0.222 0.000 0.993 210 T HN 0.755 nan 8.240 nan 0.000 0.535 211 T N -1.262 113.088 114.554 -0.340 0.000 3.051 211 T HA -0.055 4.295 4.350 -0.001 0.000 0.269 211 T C 1.756 176.507 174.700 0.084 0.000 1.127 211 T CA 0.847 62.855 62.100 -0.154 0.000 1.107 211 T CB -0.622 68.244 68.868 -0.003 0.000 0.898 211 T HN 0.538 nan 8.240 nan 0.000 0.517 212 S N 0.559 116.230 115.700 -0.047 0.000 2.558 212 S HA 0.435 4.904 4.470 -0.001 0.000 0.217 212 S C 1.770 176.285 174.600 -0.141 0.000 0.975 212 S CA 0.251 58.437 58.200 -0.023 0.000 0.912 212 S CB -0.109 63.072 63.200 -0.032 0.000 0.776 212 S HN 0.955 nan 8.310 nan 0.000 0.526 213 G N 1.604 110.171 108.800 -0.389 0.000 2.163 213 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.213 213 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.213 213 G C -0.450 174.213 174.900 -0.396 0.000 0.991 213 G CA -0.554 44.058 45.100 -0.813 0.000 0.653 213 G HN 0.392 nan 8.290 nan 0.000 0.518 214 E N 0.666 120.713 120.200 -0.255 0.000 2.180 214 E HA 0.478 4.828 4.350 -0.001 0.000 0.283 214 E C 0.607 177.100 176.600 -0.180 0.000 1.061 214 E CA -0.130 56.169 56.400 -0.167 0.000 0.861 214 E CB 1.042 30.664 29.700 -0.129 0.000 1.056 214 E HN 0.505 nan 8.360 nan 0.000 0.407 215 I N 2.552 123.042 120.570 -0.132 0.000 2.392 215 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 215 I C 0.499 176.520 176.117 -0.160 0.000 0.985 215 I CA -0.403 60.828 61.300 -0.114 0.000 1.221 215 I CB 1.392 39.377 38.000 -0.025 0.000 1.366 215 I HN 0.381 nan 8.210 nan 0.000 0.467 216 T N 1.747 116.159 114.554 -0.238 0.000 2.906 216 T HA 0.667 5.016 4.350 -0.001 0.000 0.295 216 T C -0.718 173.661 174.700 -0.536 0.000 1.075 216 T CA -1.015 60.864 62.100 -0.369 0.000 1.005 216 T CB 2.312 70.966 68.868 -0.355 0.000 1.136 216 T HN 0.524 nan 8.240 nan 0.000 0.498 217 E N 0.011 119.748 120.200 -0.770 0.000 2.367 217 E HA 0.615 4.964 4.350 -0.001 0.000 0.273 217 E C -1.684 174.292 176.600 -1.040 0.000 0.903 217 E CA -0.856 55.129 56.400 -0.693 0.000 0.764 217 E CB 2.270 31.767 29.700 -0.340 0.000 1.252 217 E HN 0.566 nan 8.360 nan 0.000 0.446 218 F N 1.010 120.885 119.950 -0.125 0.000 2.536 218 F HA 0.354 4.880 4.527 -0.001 0.000 0.322 218 F C 0.044 175.796 175.800 -0.080 0.000 1.144 218 F CA -1.083 56.872 58.000 -0.076 0.000 0.924 218 F CB 1.488 40.466 39.000 -0.038 0.000 1.181 218 F HN 0.010 nan 8.300 nan 0.000 0.438 219 K N 3.890 124.325 120.400 0.058 0.000 2.412 219 K HA 0.325 4.644 4.320 -0.001 0.000 0.281 219 K C -0.220 176.411 176.600 0.052 0.000 1.027 219 K CA -0.100 56.203 56.287 0.028 0.000 0.989 219 K CB 0.885 33.392 32.500 0.012 0.000 0.935 219 K HN 0.574 nan 8.250 nan 0.000 0.475 220 I N 6.011 126.604 120.570 0.037 0.000 2.517 220 I HA -0.021 4.148 4.170 -0.001 0.000 0.285 220 I C -1.409 174.744 176.117 0.060 0.000 1.106 220 I CA -1.695 59.650 61.300 0.075 0.000 1.402 220 I CB 0.749 38.802 38.000 0.089 0.000 1.399 220 I HN 0.430 nan 8.210 nan 0.000 0.535 221 P HA -0.132 nan 4.420 nan 0.000 0.216 221 P C 0.336 177.646 177.300 0.017 0.000 1.153 221 P CA 1.245 64.357 63.100 0.020 0.000 0.858 221 P CB 0.026 31.723 31.700 -0.005 0.000 0.789 222 T N 2.746 117.316 114.554 0.027 0.000 2.737 222 T HA 0.207 4.556 4.350 -0.001 0.000 0.296 222 T C -2.331 172.391 174.700 0.037 0.000 0.922 222 T CA -1.243 60.870 62.100 0.021 0.000 1.079 222 T CB 0.288 69.165 68.868 0.015 0.000 0.892 222 T HN 0.039 nan 8.240 nan 0.000 0.514 223 P HA 0.069 nan 4.420 nan 0.000 0.269 223 P C 0.305 177.634 177.300 0.047 0.000 1.209 223 P CA -0.166 62.955 63.100 0.034 0.000 0.776 223 P CB 0.235 31.950 31.700 0.024 0.000 0.876 224 N N 0.852 119.587 118.700 0.058 0.000 2.725 224 N HA -0.237 4.502 4.740 -0.001 0.000 0.251 224 N C 0.882 176.452 175.510 0.101 0.000 1.031 224 N CA 0.825 53.922 53.050 0.079 0.000 0.720 224 N CB -1.246 37.283 38.487 0.070 0.000 0.930 224 N HN 0.475 nan 8.380 nan 0.000 0.543 225 A N 0.692 123.578 122.820 0.110 0.000 2.066 225 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 225 A C 0.914 178.619 177.584 0.201 0.000 1.157 225 A CA 1.139 53.257 52.037 0.133 0.000 0.670 225 A CB 0.043 19.135 19.000 0.153 0.000 0.804 225 A HN 0.497 nan 8.150 nan 0.000 0.453 226 R N -1.532 119.098 120.500 0.217 0.000 3.146 226 R HA -0.119 4.220 4.340 -0.001 0.000 0.250 226 R C -2.659 173.839 176.300 0.329 0.000 0.912 226 R CA 0.857 57.133 56.100 0.292 0.000 0.633 226 R CB -2.351 28.226 30.300 0.460 0.000 1.180 226 R HN 0.489 nan 8.270 nan 0.000 0.464 227 P HA -0.008 nan 4.420 nan 0.000 0.268 227 P C 0.221 177.689 177.300 0.280 0.000 1.205 227 P CA 0.331 63.603 63.100 0.287 0.000 0.771 227 P CB 0.919 32.707 31.700 0.146 0.000 0.858 228 H N 2.677 121.864 119.070 0.196 0.000 2.249 228 H HA 0.505 5.061 4.556 -0.001 0.000 0.261 228 H C -0.131 175.202 175.328 0.008 0.000 0.976 228 H CA 0.616 56.756 56.048 0.153 0.000 1.322 228 H CB 0.341 30.238 29.762 0.225 0.000 1.418 228 H HN 0.515 nan 8.280 nan 0.000 0.561 229 A N 0.956 123.757 122.820 -0.031 0.000 2.354 229 A HA 0.632 4.951 4.320 -0.001 0.000 0.321 229 A C -1.230 176.366 177.584 0.020 0.000 1.125 229 A CA -0.548 51.347 52.037 -0.237 0.000 0.799 229 A CB 0.857 19.838 19.000 -0.032 0.000 1.293 229 A HN 0.467 nan 8.150 nan 0.000 0.452 230 I N 0.017 120.573 120.570 -0.024 0.000 2.802 230 I HA 0.701 4.871 4.170 -0.001 0.000 0.298 230 I C -0.706 175.487 176.117 0.127 0.000 1.176 230 I CA 0.010 61.377 61.300 0.111 0.000 1.025 230 I CB 2.433 40.482 38.000 0.081 0.000 1.243 230 I HN 0.733 nan 8.210 nan 0.000 0.424 231 T N 4.677 119.331 114.554 0.166 0.000 2.894 231 T HA 0.734 5.084 4.350 -0.001 0.000 0.309 231 T C -0.983 173.787 174.700 0.116 0.000 1.208 231 T CA -0.228 61.972 62.100 0.166 0.000 1.016 231 T CB 1.452 70.452 68.868 0.219 0.000 1.192 231 T HN 0.778 nan 8.240 nan 0.000 0.491 232 A N 1.828 124.703 122.820 0.092 0.000 2.425 232 A HA 0.695 5.014 4.320 -0.001 0.000 0.249 232 A C 0.947 178.510 177.584 -0.035 0.000 1.084 232 A CA 0.349 52.391 52.037 0.008 0.000 0.781 232 A CB 0.010 19.033 19.000 0.039 0.000 1.019 232 A HN 1.045 nan 8.150 nan 0.000 0.490 233 G N -0.080 108.618 108.800 -0.170 0.000 2.945 233 G HA2 0.589 4.548 3.960 -0.001 0.000 0.156 233 G HA3 0.589 4.548 3.960 -0.001 0.000 0.156 233 G C 0.334 174.959 174.900 -0.458 0.000 1.375 233 G CA 0.022 44.697 45.100 -0.708 0.000 1.039 233 G HN 1.433 nan 8.290 nan 0.000 0.586 234 A N -1.265 121.369 122.820 -0.309 0.000 2.388 234 A HA 0.603 4.922 4.320 -0.001 0.000 0.257 234 A C 1.348 178.936 177.584 0.006 0.000 1.095 234 A CA 1.063 53.136 52.037 0.060 0.000 0.791 234 A CB -0.444 18.661 19.000 0.175 0.000 1.029 234 A HN 2.488 nan 8.150 nan 0.000 0.489 235 G N 1.050 109.870 108.800 0.034 0.000 2.591 235 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.298 235 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.298 235 G C 0.800 175.668 174.900 -0.053 0.000 1.195 235 G CA 1.193 46.292 45.100 -0.001 0.000 0.989 235 G HN 2.052 nan 8.290 nan 0.000 0.551 236 I N -0.804 119.709 120.570 -0.096 0.000 3.855 236 I HA 0.391 4.561 4.170 -0.001 0.000 0.327 236 I C -0.415 175.517 176.117 -0.309 0.000 1.359 236 I CA -0.297 60.900 61.300 -0.171 0.000 1.142 236 I CB -0.075 37.846 38.000 -0.133 0.000 1.041 236 I HN 0.074 nan 8.210 nan 0.000 0.403 237 D N 2.470 122.705 120.400 -0.276 0.000 2.399 237 D HA 0.470 5.109 4.640 -0.001 0.000 0.241 237 D C -0.395 175.634 176.300 -0.451 0.000 1.133 237 D CA 0.513 54.276 54.000 -0.395 0.000 0.890 237 D CB 1.729 42.334 40.800 -0.325 0.000 1.201 237 D HN 0.151 nan 8.370 nan 0.000 0.432 238 L N 1.469 122.348 121.223 -0.574 0.000 2.362 238 L HA 0.518 4.857 4.340 -0.001 0.000 0.271 238 L C -0.943 175.702 176.870 -0.374 0.000 1.002 238 L CA -0.691 53.905 54.840 -0.407 0.000 0.818 238 L CB 1.621 43.369 42.059 -0.518 0.000 1.298 238 L HN 0.324 nan 8.230 nan 0.000 0.420 239 W N 3.508 124.741 121.300 -0.111 0.000 2.632 239 W HA 0.692 5.351 4.660 -0.001 0.000 0.328 239 W C -0.719 175.827 176.519 0.045 0.000 1.044 239 W CA -0.393 56.879 57.345 -0.121 0.000 1.225 239 W CB 1.749 31.100 29.460 -0.181 0.000 1.396 239 W HN 0.283 nan 8.180 nan 0.000 0.499 240 F N -0.240 119.775 119.950 0.110 0.000 2.613 240 F HA 0.777 5.304 4.527 -0.001 0.000 0.310 240 F C -0.131 175.697 175.800 0.047 0.000 1.085 240 F CA -1.517 56.520 58.000 0.062 0.000 0.945 240 F CB 0.862 39.869 39.000 0.013 0.000 1.298 240 F HN 0.177 nan 8.300 nan 0.000 0.455 241 T N -0.968 113.725 114.554 0.231 0.000 2.817 241 T HA 0.380 4.730 4.350 -0.001 0.000 0.293 241 T C -0.579 174.275 174.700 0.257 0.000 0.964 241 T CA -0.700 61.477 62.100 0.129 0.000 1.085 241 T CB 1.107 70.087 68.868 0.188 0.000 0.921 241 T HN 0.748 nan 8.240 nan 0.000 0.502 242 E N 2.419 122.697 120.200 0.130 0.000 2.042 242 E HA 0.126 4.476 4.350 -0.001 0.000 0.260 242 E C -0.106 176.587 176.600 0.155 0.000 0.975 242 E CA -0.585 55.930 56.400 0.192 0.000 0.799 242 E CB 0.464 30.230 29.700 0.110 0.000 1.131 242 E HN 0.913 nan 8.360 nan 0.000 0.423 243 W N 4.046 125.384 121.300 0.062 0.000 2.338 243 W HA -0.146 4.513 4.660 -0.001 0.000 0.304 243 W C 1.794 178.319 176.519 0.009 0.000 1.212 243 W CA 2.110 59.453 57.345 -0.004 0.000 1.264 243 W CB -0.012 29.459 29.460 0.018 0.000 1.142 243 W HN 0.540 nan 8.180 nan 0.000 0.512 244 G N -0.536 108.340 108.800 0.127 0.000 2.396 244 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.214 244 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.214 244 G C 1.453 176.275 174.900 -0.130 0.000 1.166 244 G CA 0.830 45.885 45.100 -0.076 0.000 0.793 244 G HN 0.403 nan 8.290 nan 0.000 0.533 245 A N 0.106 122.901 122.820 -0.042 0.000 2.218 245 A HA 0.236 4.555 4.320 -0.001 0.000 0.209 245 A C 1.113 178.644 177.584 -0.088 0.000 1.168 245 A CA 0.490 52.497 52.037 -0.050 0.000 0.804 245 A CB -0.186 18.812 19.000 -0.003 0.000 0.834 245 A HN 0.255 nan 8.150 nan 0.000 0.482 246 N N -0.160 118.464 118.700 -0.127 0.000 2.727 246 N HA -0.131 4.609 4.740 -0.001 0.000 0.251 246 N C -0.678 174.778 175.510 -0.090 0.000 1.040 246 N CA 1.411 54.387 53.050 -0.123 0.000 0.712 246 N CB -1.108 37.306 38.487 -0.122 0.000 0.912 246 N HN 0.711 nan 8.380 nan 0.000 0.545 247 K N -0.112 120.226 120.400 -0.103 0.000 2.512 247 K HA 0.542 4.861 4.320 -0.001 0.000 0.263 247 K C -0.406 176.074 176.600 -0.201 0.000 0.966 247 K CA -0.888 55.327 56.287 -0.121 0.000 0.851 247 K CB 1.909 34.348 32.500 -0.101 0.000 1.395 247 K HN -0.117 nan 8.250 nan 0.000 0.440 248 I N 1.800 122.231 120.570 -0.232 0.000 2.339 248 I HA 0.294 4.464 4.170 -0.001 0.000 0.290 248 I C 0.593 176.527 176.117 -0.305 0.000 0.994 248 I CA -0.290 60.824 61.300 -0.311 0.000 1.191 248 I CB 0.822 38.606 38.000 -0.360 0.000 1.343 248 I HN 0.684 nan 8.210 nan 0.000 0.458 249 G N 5.993 114.331 108.800 -0.770 0.000 2.412 249 G HA2 0.631 4.591 3.960 -0.001 0.000 0.318 249 G HA3 0.631 4.591 3.960 -0.001 0.000 0.318 249 G C -0.524 173.720 174.900 -1.094 0.000 1.146 249 G CA -0.623 43.730 45.100 -1.245 0.000 0.882 249 G HN 0.585 nan 8.290 nan 0.000 0.501 250 R N 1.980 122.019 120.500 -0.769 0.000 2.514 250 R HA 0.377 4.717 4.340 -0.001 0.000 0.296 250 R C -1.745 174.244 176.300 -0.518 0.000 1.012 250 R CA -0.730 54.808 56.100 -0.936 0.000 0.897 250 R CB 1.574 31.025 30.300 -1.416 0.000 1.184 250 R HN 0.477 nan 8.270 nan 0.000 0.440 251 L N 3.875 124.850 121.223 -0.413 0.000 2.282 251 L HA 0.490 4.830 4.340 -0.001 0.000 0.288 251 L C -0.464 176.121 176.870 -0.475 0.000 1.033 251 L CA 0.140 54.769 54.840 -0.353 0.000 0.807 251 L CB 1.844 43.706 42.059 -0.329 0.000 1.209 251 L HN 0.800 nan 8.230 nan 0.000 0.423 252 T N 1.619 115.950 114.554 -0.372 0.000 2.573 252 T HA 0.408 4.757 4.350 -0.001 0.000 0.259 252 T C -0.246 174.311 174.700 -0.238 0.000 0.886 252 T CA -0.416 61.496 62.100 -0.313 0.000 1.110 252 T CB 1.380 70.095 68.868 -0.256 0.000 1.421 252 T HN 0.613 nan 8.240 nan 0.000 0.523 253 S N 1.804 117.408 115.700 -0.161 0.000 2.563 253 S HA 0.162 4.631 4.470 -0.001 0.000 0.284 253 S C 0.677 175.215 174.600 -0.104 0.000 1.331 253 S CA 0.325 58.455 58.200 -0.117 0.000 1.047 253 S CB -0.344 62.812 63.200 -0.073 0.000 0.859 253 S HN 0.790 nan 8.310 nan 0.000 0.514 254 N N 1.526 120.179 118.700 -0.079 0.000 2.714 254 N HA -0.257 4.482 4.740 -0.001 0.000 0.250 254 N C -0.655 174.806 175.510 -0.081 0.000 1.117 254 N CA 0.626 53.645 53.050 -0.052 0.000 0.719 254 N CB -1.364 37.107 38.487 -0.026 0.000 1.081 254 N HN 0.857 nan 8.380 nan 0.000 0.557 255 N N -1.035 117.552 118.700 -0.187 0.000 2.735 255 N HA -0.193 4.547 4.740 -0.001 0.000 0.248 255 N C -0.789 174.598 175.510 -0.205 0.000 1.083 255 N CA 0.750 53.589 53.050 -0.353 0.000 0.703 255 N CB -0.408 37.721 38.487 -0.597 0.000 1.005 255 N HN 0.296 nan 8.380 nan 0.000 0.550 256 I N 0.996 121.475 120.570 -0.152 0.000 2.440 256 I HA 0.337 4.507 4.170 -0.001 0.000 0.294 256 I C 0.892 176.927 176.117 -0.137 0.000 0.995 256 I CA -0.737 60.502 61.300 -0.102 0.000 1.306 256 I CB 0.796 38.749 38.000 -0.079 0.000 1.407 256 I HN 0.099 nan 8.210 nan 0.000 0.501 257 I N 5.443 125.959 120.570 -0.090 0.000 2.362 257 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 257 I C 0.278 176.316 176.117 -0.132 0.000 0.994 257 I CA -0.486 60.762 61.300 -0.085 0.000 1.158 257 I CB 1.119 39.144 38.000 0.041 0.000 1.315 257 I HN 0.547 nan 8.210 nan 0.000 0.451 258 E N 5.671 125.738 120.200 -0.221 0.000 2.232 258 E HA 0.567 4.916 4.350 -0.001 0.000 0.264 258 E C -1.001 175.363 176.600 -0.394 0.000 0.973 258 E CA -0.870 55.343 56.400 -0.311 0.000 0.849 258 E CB 1.960 31.464 29.700 -0.327 0.000 1.198 258 E HN 0.503 nan 8.360 nan 0.000 0.407 259 E N 0.775 120.654 120.200 -0.535 0.000 2.314 259 E HA 0.331 4.680 4.350 -0.001 0.000 0.272 259 E C -1.527 174.683 176.600 -0.651 0.000 0.884 259 E CA -0.646 55.491 56.400 -0.438 0.000 0.753 259 E CB 1.685 31.234 29.700 -0.251 0.000 1.213 259 E HN 0.367 nan 8.360 nan 0.000 0.432 260 Y N 1.259 121.443 120.300 -0.193 0.000 2.376 260 Y HA 0.293 4.843 4.550 -0.001 0.000 0.326 260 Y C -2.352 173.474 175.900 -0.123 0.000 0.970 260 Y CA -2.402 55.611 58.100 -0.145 0.000 1.248 260 Y CB 1.455 39.822 38.460 -0.156 0.000 1.117 260 Y HN 0.306 nan 8.280 nan 0.000 0.476 261 P HA 0.169 nan 4.420 nan 0.000 0.271 261 P C 0.409 177.726 177.300 0.027 0.000 1.218 261 P CA 0.176 63.271 63.100 -0.008 0.000 0.780 261 P CB 1.246 32.936 31.700 -0.017 0.000 0.901 262 I N 0.624 121.202 120.570 0.015 0.000 2.867 262 I HA -0.061 4.109 4.170 -0.001 0.000 0.265 262 I C 0.665 176.810 176.117 0.047 0.000 1.162 262 I CA 0.396 61.733 61.300 0.061 0.000 1.471 262 I CB -0.404 37.647 38.000 0.086 0.000 1.123 262 I HN 0.412 nan 8.210 nan 0.000 0.440 263 Q N 1.425 121.235 119.800 0.017 0.000 2.453 263 Q HA -0.160 4.179 4.340 -0.001 0.000 0.330 263 Q C -0.835 175.172 176.000 0.012 0.000 1.417 263 Q CA 0.493 56.300 55.803 0.008 0.000 0.902 263 Q CB -1.328 27.416 28.738 0.010 0.000 1.154 263 Q HN 0.512 nan 8.270 nan 0.000 0.395 264 I N 0.304 120.879 120.570 0.009 0.000 2.569 264 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 264 I C 0.157 176.269 176.117 -0.008 0.000 1.088 264 I CA -0.941 60.364 61.300 0.008 0.000 1.047 264 I CB 1.861 39.877 38.000 0.025 0.000 1.237 264 I HN 0.038 nan 8.210 nan 0.000 0.421 265 K N 4.365 124.760 120.400 -0.009 0.000 2.511 265 K HA 0.005 4.325 4.320 -0.001 0.000 0.280 265 K C 0.540 177.126 176.600 -0.024 0.000 1.008 265 K CA 0.687 56.963 56.287 -0.018 0.000 1.050 265 K CB 0.311 32.806 32.500 -0.008 0.000 0.889 265 K HN 0.756 nan 8.250 nan 0.000 0.484 266 S N 1.804 117.473 115.700 -0.052 0.000 3.521 266 S HA -0.277 4.192 4.470 -0.001 0.000 0.362 266 S C 1.031 175.589 174.600 -0.071 0.000 1.044 266 S CA 0.615 58.770 58.200 -0.074 0.000 1.091 266 S CB -1.499 61.685 63.200 -0.026 0.000 0.908 266 S HN 0.832 nan 8.310 nan 0.000 0.473 267 A N 1.106 123.881 122.820 -0.074 0.000 1.873 267 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 267 A C 0.989 178.531 177.584 -0.071 0.000 1.193 267 A CA 1.764 53.782 52.037 -0.032 0.000 0.629 267 A CB -0.465 18.532 19.000 -0.004 0.000 0.826 267 A HN 0.859 nan 8.150 nan 0.000 0.447 268 E N -1.113 118.948 120.200 -0.232 0.000 2.252 268 E HA -0.128 4.221 4.350 -0.001 0.000 0.199 268 E C -2.463 173.955 176.600 -0.303 0.000 1.352 268 E CA 0.313 56.450 56.400 -0.438 0.000 0.682 268 E CB -1.415 28.112 29.700 -0.289 0.000 1.142 268 E HN 0.571 nan 8.360 nan 0.000 0.367 269 P HA -0.033 nan 4.420 nan 0.000 0.268 269 P C -0.265 176.972 177.300 -0.105 0.000 1.205 269 P CA 0.655 63.754 63.100 -0.001 0.000 0.771 269 P CB 0.827 32.572 31.700 0.076 0.000 0.858 270 H N 1.009 120.196 119.070 0.194 0.000 4.577 270 H HA 0.342 4.897 4.556 -0.001 0.000 0.128 270 H C 1.224 176.714 175.328 0.270 0.000 1.298 270 H CA 0.026 56.079 56.048 0.008 0.000 1.079 270 H CB -0.617 28.875 29.762 -0.451 0.000 1.566 270 H HN 0.502 nan 8.280 nan 0.000 0.316 271 G N 0.534 109.547 108.800 0.355 0.000 2.569 271 G HA2 0.404 4.363 3.960 -0.001 0.000 0.249 271 G HA3 0.404 4.363 3.960 -0.001 0.000 0.249 271 G C -0.791 174.325 174.900 0.362 0.000 1.216 271 G CA -0.095 45.230 45.100 0.374 0.000 0.845 271 G HN 0.375 nan 8.290 nan 0.000 0.568 272 I N -0.505 120.263 120.570 0.330 0.000 2.752 272 I HA 0.555 4.724 4.170 -0.001 0.000 0.295 272 I C -0.887 175.411 176.117 0.301 0.000 1.219 272 I CA -0.695 60.802 61.300 0.328 0.000 1.030 272 I CB 1.866 40.031 38.000 0.275 0.000 1.259 272 I HN 0.779 nan 8.210 nan 0.000 0.423 273 C N 5.914 125.410 119.300 0.327 0.000 3.291 273 C HA 0.734 5.193 4.460 -0.001 0.000 0.316 273 C C -1.978 173.256 174.990 0.407 0.000 1.391 273 C CA -0.564 58.642 59.018 0.314 0.000 1.394 273 C CB 1.898 29.781 27.740 0.240 0.000 1.744 273 C HN 0.685 nan 8.230 nan 0.000 0.461 274 F N 2.823 122.876 119.950 0.170 0.000 2.539 274 F HA 0.498 5.024 4.527 -0.001 0.000 0.318 274 F C 0.225 176.120 175.800 0.159 0.000 1.135 274 F CA -0.988 57.099 58.000 0.145 0.000 0.915 274 F CB 1.515 40.565 39.000 0.083 0.000 1.176 274 F HN 0.734 nan 8.300 nan 0.000 0.440 275 D N 2.207 122.426 120.400 -0.302 0.000 2.368 275 D HA 0.308 4.948 4.640 -0.001 0.000 0.218 275 D C 1.415 177.380 176.300 -0.558 0.000 1.112 275 D CA 0.551 54.386 54.000 -0.274 0.000 0.834 275 D CB 0.293 41.097 40.800 0.006 0.000 0.953 275 D HN 0.925 nan 8.370 nan 0.000 0.505 276 G N 0.745 108.714 108.800 -1.385 0.000 2.254 276 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.225 276 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.225 276 G C 0.785 175.316 174.900 -0.615 0.000 1.003 276 G CA 0.474 45.043 45.100 -0.885 0.000 0.622 276 G HN 0.552 nan 8.290 nan 0.000 0.507 277 E N -1.020 118.829 120.200 -0.584 0.000 2.684 277 E HA 0.226 4.576 4.350 -0.001 0.000 0.204 277 E C 0.233 176.844 176.600 0.018 0.000 0.900 277 E CA 0.845 57.179 56.400 -0.111 0.000 1.481 277 E CB 0.504 30.157 29.700 -0.078 0.000 1.468 277 E HN 0.279 nan 8.360 nan 0.000 0.778 278 T N 2.259 116.760 114.554 -0.090 0.000 2.797 278 T HA 0.422 4.771 4.350 -0.001 0.000 0.279 278 T C -0.306 174.422 174.700 0.047 0.000 0.991 278 T CA -0.603 61.433 62.100 -0.107 0.000 0.979 278 T CB 1.398 70.067 68.868 -0.332 0.000 0.943 278 T HN 0.104 nan 8.240 nan 0.000 0.444 279 I N 3.312 123.828 120.570 -0.090 0.000 2.396 279 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 279 I C -0.642 175.461 176.117 -0.023 0.000 1.056 279 I CA -0.542 60.710 61.300 -0.080 0.000 1.365 279 I CB 0.412 38.040 38.000 -0.619 0.000 1.407 279 I HN 0.654 nan 8.210 nan 0.000 0.509 280 W N 8.281 129.639 121.300 0.097 0.000 2.573 280 W HA 0.565 5.225 4.660 -0.001 0.000 0.326 280 W C -0.304 176.351 176.519 0.226 0.000 1.049 280 W CA -0.540 56.852 57.345 0.079 0.000 1.220 280 W CB 1.327 30.808 29.460 0.035 0.000 1.373 280 W HN 0.295 nan 8.180 nan 0.000 0.507 281 F N 0.608 120.701 119.950 0.238 0.000 2.613 281 F HA 0.910 5.436 4.527 -0.001 0.000 0.310 281 F C -0.566 175.345 175.800 0.186 0.000 1.085 281 F CA -2.081 56.034 58.000 0.191 0.000 0.945 281 F CB 0.873 39.944 39.000 0.120 0.000 1.298 281 F HN 0.382 nan 8.300 nan 0.000 0.455 282 A N 4.042 127.065 122.820 0.338 0.000 2.290 282 A HA 0.796 5.115 4.320 -0.001 0.000 0.310 282 A C -0.736 177.018 177.584 0.284 0.000 1.202 282 A CA -0.682 51.503 52.037 0.246 0.000 0.837 282 A CB 0.727 19.889 19.000 0.269 0.000 1.139 282 A HN 0.859 nan 8.150 nan 0.000 0.509 283 M N 1.478 121.207 119.600 0.214 0.000 2.456 283 M HA 0.246 4.726 4.480 -0.001 0.000 0.324 283 M C 0.720 177.160 176.300 0.232 0.000 1.124 283 M CA -0.492 54.926 55.300 0.196 0.000 0.959 283 M CB 2.109 34.793 32.600 0.139 0.000 1.692 283 M HN 0.920 nan 8.290 nan 0.000 0.444 284 E N 1.355 121.713 120.200 0.264 0.000 2.265 284 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 284 E C 1.126 177.846 176.600 0.199 0.000 0.996 284 E CA 1.318 57.928 56.400 0.351 0.000 0.832 284 E CB -0.028 29.957 29.700 0.475 0.000 0.756 284 E HN 0.778 nan 8.360 nan 0.000 0.491 285 C N 0.071 119.449 119.300 0.130 0.000 2.313 285 C HA 0.273 4.732 4.460 -0.001 0.000 0.369 285 C C -0.149 174.881 174.990 0.066 0.000 1.303 285 C CA -0.366 58.702 59.018 0.084 0.000 1.666 285 C CB -1.353 26.420 27.740 0.055 0.000 1.793 285 C HN 0.292 nan 8.230 nan 0.000 0.590 286 D N 0.548 120.996 120.400 0.079 0.000 2.835 286 D HA -0.134 4.506 4.640 -0.001 0.000 0.230 286 D C -0.116 176.206 176.300 0.037 0.000 1.130 286 D CA 1.271 55.303 54.000 0.055 0.000 0.738 286 D CB -0.904 39.917 40.800 0.035 0.000 1.090 286 D HN 0.760 nan 8.370 nan 0.000 0.433 287 K N -0.250 120.173 120.400 0.039 0.000 2.477 287 K HA 0.562 4.882 4.320 -0.001 0.000 0.255 287 K C -0.414 176.175 176.600 -0.018 0.000 0.952 287 K CA -0.940 55.348 56.287 0.002 0.000 0.826 287 K CB 2.231 34.724 32.500 -0.013 0.000 1.331 287 K HN -0.147 nan 8.250 nan 0.000 0.437 288 I N 1.503 122.039 120.570 -0.057 0.000 2.404 288 I HA 0.337 4.506 4.170 -0.001 0.000 0.293 288 I C 0.587 176.512 176.117 -0.319 0.000 0.992 288 I CA -0.460 60.778 61.300 -0.104 0.000 1.149 288 I CB 1.233 39.265 38.000 0.053 0.000 1.315 288 I HN 0.699 nan 8.210 nan 0.000 0.446 289 G N 5.470 113.795 108.800 -0.791 0.000 2.389 289 G HA2 0.655 4.615 3.960 -0.001 0.000 0.328 289 G HA3 0.655 4.615 3.960 -0.001 0.000 0.328 289 G C -0.665 173.679 174.900 -0.927 0.000 1.133 289 G CA -0.541 43.840 45.100 -1.198 0.000 0.891 289 G HN 0.547 nan 8.290 nan 0.000 0.485 290 K N 0.883 120.950 120.400 -0.555 0.000 2.426 290 K HA 0.462 4.782 4.320 -0.001 0.000 0.254 290 K C -1.590 174.854 176.600 -0.260 0.000 0.936 290 K CA -0.813 55.148 56.287 -0.543 0.000 0.801 290 K CB 2.601 34.626 32.500 -0.793 0.000 1.139 290 K HN 0.237 nan 8.250 nan 0.000 0.424 291 L N 2.453 123.547 121.223 -0.214 0.000 2.343 291 L HA 0.460 4.799 4.340 -0.001 0.000 0.278 291 L C -0.847 175.913 176.870 -0.184 0.000 0.996 291 L CA 0.046 54.786 54.840 -0.166 0.000 0.831 291 L CB 1.701 43.621 42.059 -0.231 0.000 1.232 291 L HN 0.775 nan 8.230 nan 0.000 0.413 292 T N 4.657 119.169 114.554 -0.070 0.000 2.886 292 T HA 0.444 4.793 4.350 -0.001 0.000 0.292 292 T C -0.597 174.082 174.700 -0.035 0.000 1.012 292 T CA -0.659 61.416 62.100 -0.041 0.000 0.982 292 T CB 0.907 69.707 68.868 -0.113 0.000 1.018 292 T HN 0.562 nan 8.240 nan 0.000 0.451 293 L N 5.135 126.273 121.223 -0.142 0.000 2.462 293 L HA 0.324 4.663 4.340 -0.001 0.000 0.272 293 L C -0.200 176.497 176.870 -0.289 0.000 1.166 293 L CA -0.771 53.735 54.840 -0.558 0.000 0.880 293 L CB 0.236 41.988 42.059 -0.511 0.000 1.142 293 L HN 0.629 nan 8.230 nan 0.000 0.473 294 I N 5.171 125.571 120.570 -0.283 0.000 2.396 294 I HA 0.105 4.274 4.170 -0.001 0.000 0.289 294 I C 0.164 176.199 176.117 -0.138 0.000 1.056 294 I CA -0.265 60.939 61.300 -0.161 0.000 1.365 294 I CB 0.839 38.767 38.000 -0.120 0.000 1.407 294 I HN 0.459 nan 8.210 nan 0.000 0.509 295 K N 4.005 124.348 120.400 -0.095 0.000 2.307 295 K HA 0.442 4.761 4.320 -0.001 0.000 0.263 295 K C -0.731 175.838 176.600 -0.051 0.000 0.973 295 K CA -0.568 55.678 56.287 -0.067 0.000 0.846 295 K CB 1.513 33.982 32.500 -0.051 0.000 1.100 295 K HN 0.309 nan 8.250 nan 0.000 0.438 296 D N 2.980 123.354 120.400 -0.043 0.000 2.540 296 D HA 0.135 4.774 4.640 -0.001 0.000 0.251 296 D C -0.660 175.625 176.300 -0.025 0.000 1.159 296 D CA -0.430 53.550 54.000 -0.034 0.000 0.974 296 D CB -0.019 40.762 40.800 -0.032 0.000 0.996 296 D HN 0.681 nan 8.370 nan 0.000 0.512 297 N N 2.236 120.922 118.700 -0.023 0.000 2.329 297 N HA 0.040 4.779 4.740 -0.001 0.000 0.237 297 N C -0.392 175.109 175.510 -0.015 0.000 1.258 297 N CA 0.503 53.543 53.050 -0.017 0.000 0.866 297 N CB 0.437 38.915 38.487 -0.015 0.000 1.102 297 N HN 0.327 nan 8.380 nan 0.000 0.440 298 M N 1.048 120.640 119.600 -0.012 0.000 2.602 298 M HA 0.355 4.834 4.480 -0.001 0.000 0.312 298 M C -0.254 176.041 176.300 -0.009 0.000 1.181 298 M CA -0.728 54.566 55.300 -0.011 0.000 0.910 298 M CB 1.894 34.488 32.600 -0.010 0.000 1.723 298 M HN 0.610 nan 8.290 nan 0.000 0.459 299 E N 0.000 120.195 120.200 -0.008 0.000 2.725 299 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 299 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 299 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440