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 3hky_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINPLSNSL LRHHNMVYAT TSRSASLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSIEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSRAVNHIR SVWEDLLEDT ETPIDTTIMA KSEVFCVQPX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQAVMGSS YGFQYSPKQR DATA SEQUENCE VEFLVNTWKS KKCPMGFSYD TRCFDSTVTE SDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIRSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAT DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAAALRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPINSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFTLHSYSPG EINRVASCLR KLGVPPLRTW DATA SEQUENCE RHRARSVRAK LLSQGGRAAT CGRYLFNWAV RTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YHS 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 0.000 174.570 174.600 -0.049 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 2 M N 3.618 123.176 119.600 -0.069 0.000 2.235 2 M HA 0.335 4.808 4.480 -0.011 0.000 0.351 2 M C 1.949 178.131 176.300 -0.197 0.000 1.178 2 M CA -0.281 54.961 55.300 -0.097 0.000 1.143 2 M CB 1.039 33.593 32.600 -0.077 0.000 1.530 2 M HN 1.065 nan 8.290 nan 0.000 0.461 3 S N 2.725 118.244 115.700 -0.302 0.000 2.383 3 S HA -0.096 4.368 4.470 -0.011 0.000 0.229 3 S C 0.118 174.283 174.600 -0.725 0.000 1.030 3 S CA 1.025 58.918 58.200 -0.512 0.000 1.002 3 S CB -0.162 62.649 63.200 -0.648 0.000 0.829 3 S HN 0.636 nan 8.310 nan 0.000 0.467 4 Y N 0.798 120.904 120.300 -0.324 0.000 2.534 4 Y HA 0.555 5.097 4.550 -0.013 0.000 0.345 4 Y C 0.013 175.546 175.900 -0.611 0.000 1.031 4 Y CA -0.843 56.928 58.100 -0.548 0.000 1.022 4 Y CB 2.026 39.971 38.460 -0.858 0.000 1.292 4 Y HN 0.167 nan 8.280 nan 0.000 0.459 5 T N -2.335 111.929 114.554 -0.483 0.000 2.908 5 T HA 0.702 5.045 4.350 -0.011 0.000 0.290 5 T C -1.303 173.045 174.700 -0.585 0.000 1.034 5 T CA -0.845 60.996 62.100 -0.432 0.000 1.010 5 T CB 1.317 70.095 68.868 -0.151 0.000 1.068 5 T HN 0.553 nan 8.240 nan 0.000 0.481 6 W N 0.867 122.220 121.300 0.088 0.000 2.702 6 W HA 0.449 5.100 4.660 -0.014 0.000 0.331 6 W C 1.435 177.982 176.519 0.046 0.000 1.049 6 W CA -0.841 56.539 57.345 0.060 0.000 1.230 6 W CB 2.143 31.623 29.460 0.032 0.000 1.408 6 W HN 0.950 nan 8.180 nan 0.000 0.492 7 T N -1.871 112.859 114.554 0.293 0.000 2.978 7 T HA 0.272 4.615 4.350 -0.011 0.000 0.262 7 T C 1.473 176.257 174.700 0.140 0.000 1.063 7 T CA 1.142 63.344 62.100 0.171 0.000 1.140 7 T CB -0.013 68.934 68.868 0.132 0.000 0.886 7 T HN 1.130 nan 8.240 nan 0.000 0.470 8 G N 1.115 110.005 108.800 0.150 0.000 2.284 8 G HA2 0.097 4.050 3.960 -0.011 0.000 0.201 8 G HA3 0.097 4.050 3.960 -0.011 0.000 0.201 8 G C 0.331 175.257 174.900 0.044 0.000 0.998 8 G CA -0.141 45.005 45.100 0.077 0.000 0.651 8 G HN 1.049 nan 8.290 nan 0.000 0.489 9 A N 1.058 123.916 122.820 0.064 0.000 2.462 9 A HA 0.648 4.961 4.320 -0.011 0.000 0.243 9 A C 0.770 178.360 177.584 0.010 0.000 1.076 9 A CA 0.187 52.247 52.037 0.039 0.000 0.773 9 A CB 0.174 19.206 19.000 0.054 0.000 1.010 9 A HN 0.834 nan 8.150 nan 0.000 0.493 10 L N 2.016 123.231 121.223 -0.012 0.000 2.436 10 L HA 0.271 4.604 4.340 -0.011 0.000 0.265 10 L C 0.147 176.993 176.870 -0.040 0.000 1.168 10 L CA -0.280 54.533 54.840 -0.045 0.000 0.815 10 L CB 0.660 42.697 42.059 -0.036 0.000 1.109 10 L HN 0.554 nan 8.230 nan 0.000 0.462 11 I N 1.868 122.394 120.570 -0.073 0.000 2.363 11 I HA 0.079 4.242 4.170 -0.011 0.000 0.292 11 I C 0.429 176.531 176.117 -0.026 0.000 1.075 11 I CA -0.035 61.235 61.300 -0.050 0.000 1.333 11 I CB 0.628 38.575 38.000 -0.089 0.000 1.415 11 I HN 0.662 nan 8.210 nan 0.000 0.502 12 T N 5.014 119.565 114.554 -0.005 0.000 2.929 12 T HA 0.582 4.925 4.350 -0.011 0.000 0.284 12 T C -2.450 172.262 174.700 0.019 0.000 1.014 12 T CA -2.022 60.081 62.100 0.004 0.000 1.051 12 T CB 1.773 70.644 68.868 0.006 0.000 1.028 12 T HN 0.264 nan 8.240 nan 0.000 0.485 13 P HA 0.277 nan 4.420 nan 0.000 0.279 13 P C 0.724 178.045 177.300 0.036 0.000 1.252 13 P CA -0.797 62.324 63.100 0.036 0.000 0.811 13 P CB 0.794 32.516 31.700 0.036 0.000 1.035 14 C N -0.776 118.551 119.300 0.044 0.000 2.912 14 C HA 0.760 5.213 4.460 -0.011 0.000 0.274 14 C C 0.878 175.888 174.990 0.035 0.000 1.248 14 C CA 0.063 59.104 59.018 0.039 0.000 1.694 14 C CB -1.018 26.751 27.740 0.048 0.000 2.024 14 C HN 0.687 nan 8.230 nan 0.000 0.605 15 A N 0.267 123.111 122.820 0.039 0.000 2.568 15 A HA 0.822 5.135 4.320 -0.011 0.000 0.291 15 A C -0.360 177.251 177.584 0.045 0.000 1.159 15 A CA 0.026 52.087 52.037 0.039 0.000 0.679 15 A CB -0.155 18.869 19.000 0.040 0.000 1.285 15 A HN 1.229 nan 8.150 nan 0.000 0.428 16 A N -0.005 122.842 122.820 0.045 0.000 2.531 16 A HA 0.497 4.810 4.320 -0.011 0.000 0.236 16 A C -0.035 177.591 177.584 0.071 0.000 1.062 16 A CA 0.461 52.530 52.037 0.053 0.000 0.760 16 A CB -0.295 18.734 19.000 0.049 0.000 0.995 16 A HN 0.607 nan 8.150 nan 0.000 0.501 17 E N 1.496 121.745 120.200 0.081 0.000 2.176 17 E HA 0.305 4.648 4.350 -0.011 0.000 0.267 17 E C -0.964 175.719 176.600 0.140 0.000 0.893 17 E CA -0.745 55.719 56.400 0.106 0.000 0.761 17 E CB 1.443 31.197 29.700 0.089 0.000 1.133 17 E HN 0.615 nan 8.360 nan 0.000 0.409 18 E N 1.303 121.626 120.200 0.204 0.000 2.283 18 E HA 0.116 4.459 4.350 -0.011 0.000 0.278 18 E C 0.306 177.130 176.600 0.372 0.000 1.027 18 E CA -0.112 56.457 56.400 0.282 0.000 0.843 18 E CB 1.628 31.526 29.700 0.331 0.000 1.062 18 E HN 0.586 nan 8.360 nan 0.000 0.401 19 S N 1.597 117.501 115.700 0.339 0.000 2.559 19 S HA 0.216 4.679 4.470 -0.011 0.000 0.226 19 S C 0.471 175.325 174.600 0.423 0.000 1.030 19 S CA -0.212 58.181 58.200 0.321 0.000 0.956 19 S CB 0.654 63.982 63.200 0.214 0.000 0.900 19 S HN 0.212 nan 8.310 nan 0.000 0.510 20 K N 0.707 121.367 120.400 0.434 0.000 2.328 20 K HA 0.552 4.866 4.320 -0.011 0.000 0.246 20 K C -1.673 175.108 176.600 0.303 0.000 0.955 20 K CA -0.919 55.593 56.287 0.375 0.000 0.817 20 K CB 2.007 34.642 32.500 0.224 0.000 1.208 20 K HN 0.095 nan 8.250 nan 0.000 0.432 21 L N 4.087 125.483 121.223 0.288 0.000 2.331 21 L HA 0.317 4.650 4.340 -0.011 0.000 0.278 21 L C -2.262 174.614 176.870 0.011 0.000 1.106 21 L CA -1.341 53.534 54.840 0.057 0.000 0.824 21 L CB 0.272 42.468 42.059 0.229 0.000 1.142 21 L HN 0.475 nan 8.230 nan 0.000 0.443 22 P HA 0.282 nan 4.420 nan 0.000 0.282 22 P C -0.665 176.559 177.300 -0.127 0.000 1.259 22 P CA -0.439 62.603 63.100 -0.097 0.000 0.826 22 P CB 0.869 32.492 31.700 -0.127 0.000 1.064 23 I N 2.210 122.690 120.570 -0.150 0.000 2.406 23 I HA 0.098 4.262 4.170 -0.011 0.000 0.293 23 I C 0.679 176.718 176.117 -0.129 0.000 1.101 23 I CA 0.322 61.496 61.300 -0.210 0.000 1.334 23 I CB -0.675 37.191 38.000 -0.224 0.000 1.421 23 I HN 0.338 nan 8.210 nan 0.000 0.513 24 N N 7.870 126.502 118.700 -0.113 0.000 2.296 24 N HA 0.401 5.134 4.740 -0.011 0.000 0.294 24 N C -2.043 173.434 175.510 -0.055 0.000 1.033 24 N CA -1.892 51.114 53.050 -0.073 0.000 0.839 24 N CB 2.319 40.768 38.487 -0.064 0.000 1.395 24 N HN -0.014 nan 8.380 nan 0.000 0.479 25 P HA -0.186 nan 4.420 nan 0.000 0.215 25 P C 1.289 178.581 177.300 -0.013 0.000 1.163 25 P CA 1.343 64.424 63.100 -0.031 0.000 0.894 25 P CB 0.262 31.944 31.700 -0.030 0.000 0.791 26 L N -0.600 120.621 121.223 -0.004 0.000 2.017 26 L HA -0.184 4.150 4.340 -0.011 0.000 0.208 26 L C 2.616 179.544 176.870 0.096 0.000 1.073 26 L CA 2.227 57.086 54.840 0.032 0.000 0.745 26 L CB -1.137 40.920 42.059 -0.004 0.000 0.894 26 L HN 0.125 nan 8.230 nan 0.000 0.432 27 S N -0.864 114.866 115.700 0.049 0.000 2.428 27 S HA -0.178 4.285 4.470 -0.011 0.000 0.230 27 S C 1.710 176.322 174.600 0.019 0.000 1.014 27 S CA 1.310 59.535 58.200 0.041 0.000 0.957 27 S CB -0.549 62.664 63.200 0.022 0.000 0.784 27 S HN 0.388 nan 8.310 nan 0.000 0.499 28 N N 1.683 120.384 118.700 0.002 0.000 2.188 28 N HA 0.002 4.736 4.740 -0.011 0.000 0.184 28 N C 1.718 177.226 175.510 -0.003 0.000 1.018 28 N CA 1.432 54.479 53.050 -0.005 0.000 0.858 28 N CB -0.605 37.864 38.487 -0.029 0.000 0.989 28 N HN 0.400 nan 8.380 nan 0.000 0.426 29 S N -0.283 115.421 115.700 0.007 0.000 2.399 29 S HA -0.067 4.397 4.470 -0.011 0.000 0.231 29 S C 1.576 176.187 174.600 0.019 0.000 1.022 29 S CA 0.617 58.812 58.200 -0.007 0.000 0.983 29 S CB -0.223 62.992 63.200 0.025 0.000 0.803 29 S HN 0.341 nan 8.310 nan 0.000 0.480 30 L N 0.052 121.291 121.223 0.028 0.000 2.102 30 L HA 0.444 4.777 4.340 -0.011 0.000 0.202 30 L C 0.267 177.170 176.870 0.055 0.000 1.076 30 L CA 1.415 56.261 54.840 0.010 0.000 0.761 30 L CB 0.045 41.882 42.059 -0.370 0.000 0.921 30 L HN 0.256 nan 8.230 nan 0.000 0.444 31 L N -1.345 119.889 121.223 0.019 0.000 2.470 31 L HA 0.362 4.695 4.340 -0.011 0.000 0.268 31 L C 0.358 177.250 176.870 0.036 0.000 0.964 31 L CA -0.441 54.414 54.840 0.025 0.000 0.839 31 L CB 1.666 43.754 42.059 0.048 0.000 1.276 31 L HN -0.099 nan 8.230 nan 0.000 0.403 32 R N 0.401 120.892 120.500 -0.015 0.000 2.225 32 R HA 0.218 4.551 4.340 -0.011 0.000 0.194 32 R C 0.231 176.660 176.300 0.214 0.000 0.957 32 R CA 0.510 56.640 56.100 0.049 0.000 1.042 32 R CB 0.181 30.460 30.300 -0.035 0.000 1.004 32 R HN 0.584 nan 8.270 nan 0.000 0.509 33 H N 1.670 120.807 119.070 0.111 0.000 2.768 33 H HA 0.028 4.577 4.556 -0.012 0.000 0.219 33 H C 0.832 176.189 175.328 0.049 0.000 1.898 33 H CA -0.297 55.784 56.048 0.055 0.000 1.313 33 H CB 0.049 29.829 29.762 0.029 0.000 1.701 33 H HN 0.386 nan 8.280 nan 0.000 0.534 34 H N 0.245 119.417 119.070 0.169 0.000 2.422 34 H HA -0.158 4.391 4.556 -0.011 0.000 0.298 34 H C 0.751 176.171 175.328 0.153 0.000 1.098 34 H CA 1.223 57.354 56.048 0.139 0.000 1.315 34 H CB -0.250 29.573 29.762 0.101 0.000 1.382 34 H HN 0.499 nan 8.280 nan 0.000 0.523 35 N N 0.287 118.777 118.700 -0.349 0.000 2.573 35 N HA -0.013 4.720 4.740 -0.011 0.000 0.187 35 N C 1.431 176.949 175.510 0.014 0.000 1.107 35 N CA 0.617 53.566 53.050 -0.168 0.000 0.918 35 N CB -0.018 38.316 38.487 -0.255 0.000 0.966 35 N HN 0.377 nan 8.380 nan 0.000 0.448 36 M N 0.097 119.743 119.600 0.075 0.000 2.502 36 M HA 0.090 4.563 4.480 -0.011 0.000 0.243 36 M C -0.255 176.182 176.300 0.228 0.000 1.130 36 M CA 0.293 55.673 55.300 0.133 0.000 1.055 36 M CB 0.735 33.411 32.600 0.127 0.000 1.457 36 M HN -0.135 nan 8.290 nan 0.000 0.488 37 V N 1.347 121.405 119.914 0.239 0.000 2.439 37 V HA 0.295 4.408 4.120 -0.011 0.000 0.282 37 V C -0.789 175.517 176.094 0.352 0.000 1.039 37 V CA -0.636 61.820 62.300 0.260 0.000 0.913 37 V CB 0.521 32.502 31.823 0.264 0.000 0.983 37 V HN 0.320 nan 8.190 nan 0.000 0.460 38 Y N 2.594 122.978 120.300 0.140 0.000 2.571 38 Y HA 0.895 5.438 4.550 -0.013 0.000 0.341 38 Y C -0.452 175.415 175.900 -0.054 0.000 1.076 38 Y CA -1.457 56.710 58.100 0.111 0.000 1.029 38 Y CB 1.490 40.010 38.460 0.100 0.000 1.308 38 Y HN 0.694 nan 8.280 nan 0.000 0.461 39 A N 1.883 124.634 122.820 -0.116 0.000 2.317 39 A HA 0.664 4.977 4.320 -0.011 0.000 0.327 39 A C -0.002 177.608 177.584 0.044 0.000 1.178 39 A CA -0.365 51.468 52.037 -0.341 0.000 0.817 39 A CB 0.336 18.962 19.000 -0.624 0.000 1.189 39 A HN 1.073 nan 8.150 nan 0.000 0.489 40 T N 0.294 114.880 114.554 0.054 0.000 2.918 40 T HA 0.515 4.859 4.350 -0.011 0.000 0.302 40 T C 0.466 175.219 174.700 0.088 0.000 1.045 40 T CA 0.394 62.590 62.100 0.160 0.000 1.114 40 T CB 0.603 69.580 68.868 0.181 0.000 0.965 40 T HN 1.300 nan 8.240 nan 0.000 0.540 41 T N -1.740 112.870 114.554 0.093 0.000 2.858 41 T HA 0.497 4.840 4.350 -0.011 0.000 0.285 41 T C 1.455 176.183 174.700 0.047 0.000 1.052 41 T CA -0.239 61.902 62.100 0.067 0.000 1.009 41 T CB 1.235 70.147 68.868 0.073 0.000 1.241 41 T HN 0.740 nan 8.240 nan 0.000 0.542 42 S N -0.180 115.541 115.700 0.035 0.000 2.474 42 S HA -0.085 4.378 4.470 -0.011 0.000 0.235 42 S C 1.774 176.373 174.600 -0.002 0.000 0.997 42 S CA 0.179 58.387 58.200 0.013 0.000 0.949 42 S CB -0.695 62.513 63.200 0.013 0.000 0.766 42 S HN 0.694 nan 8.310 nan 0.000 0.517 43 R N 1.595 122.102 120.500 0.011 0.000 2.200 43 R HA -0.044 4.289 4.340 -0.011 0.000 0.234 43 R C 1.964 178.256 176.300 -0.013 0.000 1.127 43 R CA 1.489 57.589 56.100 0.000 0.000 0.989 43 R CB -0.523 29.785 30.300 0.013 0.000 0.869 43 R HN 0.735 nan 8.270 nan 0.000 0.459 44 S N -1.018 114.678 115.700 -0.007 0.000 2.557 44 S HA 0.273 4.736 4.470 -0.011 0.000 0.223 44 S C 1.636 176.212 174.600 -0.039 0.000 0.969 44 S CA 0.087 58.276 58.200 -0.019 0.000 0.927 44 S CB 0.996 64.198 63.200 0.003 0.000 0.806 44 S HN 0.255 nan 8.310 nan 0.000 0.489 45 A N 2.704 125.491 122.820 -0.056 0.000 1.972 45 A HA -0.040 4.273 4.320 -0.011 0.000 0.219 45 A C 2.433 179.922 177.584 -0.158 0.000 1.169 45 A CA 1.718 53.698 52.037 -0.094 0.000 0.635 45 A CB -1.175 17.764 19.000 -0.102 0.000 0.810 45 A HN 0.832 nan 8.150 nan 0.000 0.446 46 S N -0.225 115.380 115.700 -0.159 0.000 2.399 46 S HA -0.121 4.342 4.470 -0.011 0.000 0.231 46 S C 1.679 176.193 174.600 -0.144 0.000 1.022 46 S CA 1.489 59.570 58.200 -0.198 0.000 0.983 46 S CB -0.576 62.530 63.200 -0.156 0.000 0.803 46 S HN 0.262 nan 8.310 nan 0.000 0.480 47 L N 1.578 122.747 121.223 -0.090 0.000 2.046 47 L HA 0.088 4.421 4.340 -0.011 0.000 0.208 47 L C 2.892 179.738 176.870 -0.039 0.000 1.077 47 L CA 1.636 56.444 54.840 -0.054 0.000 0.747 47 L CB -0.813 41.223 42.059 -0.039 0.000 0.896 47 L HN 0.279 nan 8.230 nan 0.000 0.432 48 R N -0.172 120.299 120.500 -0.048 0.000 2.075 48 R HA -0.131 4.202 4.340 -0.011 0.000 0.232 48 R C 2.225 178.505 176.300 -0.032 0.000 1.126 48 R CA 1.452 57.540 56.100 -0.021 0.000 0.963 48 R CB -0.427 29.862 30.300 -0.018 0.000 0.858 48 R HN 0.429 nan 8.270 nan 0.000 0.435 49 Q N 0.144 119.858 119.800 -0.143 0.000 2.112 49 Q HA -0.234 4.099 4.340 -0.011 0.000 0.206 49 Q C 2.000 178.002 176.000 0.004 0.000 0.987 49 Q CA 2.127 57.807 55.803 -0.205 0.000 0.858 49 Q CB -0.235 28.100 28.738 -0.671 0.000 0.905 49 Q HN 0.329 nan 8.270 nan 0.000 0.420 50 K N 1.028 121.422 120.400 -0.009 0.000 2.057 50 K HA -0.176 4.137 4.320 -0.011 0.000 0.207 50 K C 1.833 178.525 176.600 0.152 0.000 1.049 50 K CA 1.258 57.591 56.287 0.077 0.000 0.931 50 K CB 0.127 32.648 32.500 0.035 0.000 0.714 50 K HN 0.057 nan 8.250 nan 0.000 0.440 51 K N 0.394 120.873 120.400 0.131 0.000 2.057 51 K HA -0.095 4.218 4.320 -0.011 0.000 0.206 51 K C 1.992 178.792 176.600 0.333 0.000 1.050 51 K CA 1.610 58.008 56.287 0.186 0.000 0.935 51 K CB -0.123 32.455 32.500 0.129 0.000 0.715 51 K HN 0.229 nan 8.250 nan 0.000 0.439 52 V N -0.996 119.089 119.914 0.286 0.000 3.461 52 V HA 0.036 4.149 4.120 -0.011 0.000 0.267 52 V C 0.516 176.740 176.094 0.217 0.000 1.186 52 V CA 0.366 62.857 62.300 0.319 0.000 1.154 52 V CB -0.320 31.654 31.823 0.252 0.000 0.802 52 V HN -0.021 nan 8.190 nan 0.000 0.474 53 T N 4.232 118.969 114.554 0.304 0.000 2.753 53 T HA 0.720 5.063 4.350 -0.011 0.000 0.297 53 T C -0.759 174.094 174.700 0.255 0.000 0.981 53 T CA -0.041 62.206 62.100 0.245 0.000 0.956 53 T CB 0.228 69.356 68.868 0.432 0.000 0.936 53 T HN 0.638 nan 8.240 nan 0.000 0.463 54 F N -0.089 119.951 119.950 0.150 0.000 2.807 54 F HA 0.618 5.149 4.527 0.008 0.000 0.316 54 F C -1.230 174.597 175.800 0.045 0.000 1.162 54 F CA -1.625 56.427 58.000 0.087 0.000 0.910 54 F CB 0.748 39.794 39.000 0.076 0.000 1.314 54 F HN 0.217 nan 8.300 nan 0.000 0.454 55 D N 0.888 121.476 120.400 0.312 0.000 2.304 55 D HA 0.447 5.081 4.640 -0.011 0.000 0.250 55 D C -0.902 175.550 176.300 0.253 0.000 1.107 55 D CA -0.033 54.074 54.000 0.178 0.000 0.885 55 D CB 0.932 41.802 40.800 0.118 0.000 1.192 55 D HN 0.568 nan 8.370 nan 0.000 0.436 56 R N 2.150 122.737 120.500 0.145 0.000 2.338 56 R HA 0.534 4.867 4.340 -0.011 0.000 0.317 56 R C -0.943 175.391 176.300 0.055 0.000 0.968 56 R CA -0.864 55.313 56.100 0.128 0.000 0.849 56 R CB 1.060 31.410 30.300 0.084 0.000 1.128 56 R HN 0.454 nan 8.270 nan 0.000 0.448 57 L N -0.440 120.809 121.223 0.043 0.000 2.322 57 L HA 0.646 4.979 4.340 -0.011 0.000 0.281 57 L C -0.671 176.200 176.870 0.003 0.000 1.014 57 L CA -0.347 54.501 54.840 0.013 0.000 0.815 57 L CB 1.994 44.057 42.059 0.008 0.000 1.247 57 L HN 0.565 nan 8.230 nan 0.000 0.421 58 Q N 2.673 122.466 119.800 -0.013 0.000 2.323 58 Q HA 0.743 5.076 4.340 -0.011 0.000 0.271 58 Q C -1.945 174.033 176.000 -0.036 0.000 1.048 58 Q CA -0.790 54.999 55.803 -0.023 0.000 0.792 58 Q CB 2.641 31.353 28.738 -0.043 0.000 1.280 58 Q HN 0.748 nan 8.270 nan 0.000 0.441 59 V N 5.566 125.467 119.914 -0.020 0.000 2.409 59 V HA 0.398 4.512 4.120 -0.011 0.000 0.290 59 V C -0.512 175.585 176.094 0.005 0.000 1.017 59 V CA -0.617 61.671 62.300 -0.020 0.000 0.841 59 V CB 1.362 33.176 31.823 -0.015 0.000 1.003 59 V HN 0.728 nan 8.190 nan 0.000 0.426 60 L N 5.222 126.388 121.223 -0.094 0.000 2.307 60 L HA 0.662 4.995 4.340 -0.011 0.000 0.282 60 L C -0.079 176.782 176.870 -0.016 0.000 1.051 60 L CA -0.494 54.226 54.840 -0.199 0.000 0.804 60 L CB 1.499 43.285 42.059 -0.455 0.000 1.197 60 L HN 0.720 nan 8.230 nan 0.000 0.431 61 D N -0.242 120.221 120.400 0.106 0.000 2.650 61 D HA 0.180 4.813 4.640 -0.011 0.000 0.255 61 D C 0.203 176.564 176.300 0.103 0.000 1.135 61 D CA -0.616 53.455 54.000 0.118 0.000 1.099 61 D CB 0.672 41.579 40.800 0.180 0.000 1.273 61 D HN 0.263 nan 8.370 nan 0.000 0.628 62 D N -1.398 119.011 120.400 0.014 0.000 2.144 62 D HA -0.133 4.500 4.640 -0.011 0.000 0.200 62 D C 1.760 178.042 176.300 -0.030 0.000 0.978 62 D CA 1.107 55.078 54.000 -0.049 0.000 0.833 62 D CB -0.207 40.500 40.800 -0.154 0.000 0.961 62 D HN 0.401 nan 8.370 nan 0.000 0.470 63 H N -0.812 118.322 119.070 0.106 0.000 2.387 63 H HA -0.155 4.394 4.556 -0.011 0.000 0.299 63 H C 1.979 177.351 175.328 0.073 0.000 1.090 63 H CA 1.032 57.138 56.048 0.096 0.000 1.332 63 H CB -0.501 29.343 29.762 0.137 0.000 1.386 63 H HN 0.308 nan 8.280 nan 0.000 0.516 64 Y N 1.918 122.248 120.300 0.051 0.000 2.163 64 Y HA -0.155 4.388 4.550 -0.011 0.000 0.288 64 Y C 2.643 178.489 175.900 -0.090 0.000 1.136 64 Y CA 1.344 59.352 58.100 -0.153 0.000 1.147 64 Y CB -0.058 38.167 38.460 -0.392 0.000 0.987 64 Y HN -0.074 nan 8.280 nan 0.000 0.509 65 R N 0.080 120.670 120.500 0.150 0.000 2.092 65 R HA -0.146 4.188 4.340 -0.011 0.000 0.231 65 R C 1.735 178.023 176.300 -0.020 0.000 1.119 65 R CA 1.468 57.602 56.100 0.056 0.000 0.970 65 R CB -0.382 29.966 30.300 0.081 0.000 0.864 65 R HN 0.383 nan 8.270 nan 0.000 0.440 66 D N 0.216 120.617 120.400 0.001 0.000 2.092 66 D HA -0.138 4.495 4.640 -0.011 0.000 0.193 66 D C 1.955 178.241 176.300 -0.023 0.000 0.994 66 D CA 1.151 55.151 54.000 -0.000 0.000 0.828 66 D CB -0.252 40.568 40.800 0.034 0.000 0.963 66 D HN -0.017 nan 8.370 nan 0.000 0.450 67 V N 0.838 120.722 119.914 -0.049 0.000 2.358 67 V HA -0.184 3.929 4.120 -0.011 0.000 0.246 67 V C 2.404 178.431 176.094 -0.112 0.000 1.047 67 V CA 0.943 63.198 62.300 -0.075 0.000 1.035 67 V CB -0.434 31.319 31.823 -0.116 0.000 0.658 67 V HN 0.141 nan 8.190 nan 0.000 0.452 68 L N 0.434 121.531 121.223 -0.211 0.000 2.042 68 L HA -0.187 4.147 4.340 -0.011 0.000 0.210 68 L C 2.370 179.179 176.870 -0.101 0.000 1.076 68 L CA 2.006 56.720 54.840 -0.210 0.000 0.749 68 L CB -0.755 41.126 42.059 -0.295 0.000 0.893 68 L HN 0.223 nan 8.230 nan 0.000 0.432 69 K N -0.479 119.879 120.400 -0.070 0.000 2.097 69 K HA -0.185 4.128 4.320 -0.011 0.000 0.206 69 K C 1.966 178.552 176.600 -0.023 0.000 1.049 69 K CA 1.828 58.093 56.287 -0.037 0.000 0.933 69 K CB -0.195 32.291 32.500 -0.023 0.000 0.717 69 K HN 0.486 nan 8.250 nan 0.000 0.442 70 E N 0.516 120.707 120.200 -0.015 0.000 2.077 70 E HA -0.176 4.167 4.350 -0.011 0.000 0.193 70 E C 2.038 178.642 176.600 0.007 0.000 0.989 70 E CA 1.312 57.714 56.400 0.005 0.000 0.800 70 E CB -0.065 29.648 29.700 0.021 0.000 0.746 70 E HN 0.286 nan 8.360 nan 0.000 0.452 71 M N 0.561 120.163 119.600 0.003 0.000 2.086 71 M HA -0.167 4.306 4.480 -0.011 0.000 0.261 71 M C 2.137 178.419 176.300 -0.029 0.000 1.067 71 M CA 1.485 56.782 55.300 -0.005 0.000 1.116 71 M CB -0.152 32.446 32.600 -0.003 0.000 1.348 71 M HN -0.071 nan 8.290 nan 0.000 0.407 72 K N 0.389 120.768 120.400 -0.035 0.000 2.097 72 K HA -0.099 4.214 4.320 -0.011 0.000 0.206 72 K C 2.072 178.660 176.600 -0.019 0.000 1.049 72 K CA 1.409 57.678 56.287 -0.031 0.000 0.933 72 K CB -0.310 32.170 32.500 -0.033 0.000 0.717 72 K HN 0.311 nan 8.250 nan 0.000 0.442 73 A N 1.674 124.485 122.820 -0.015 0.000 1.972 73 A HA -0.187 4.127 4.320 -0.011 0.000 0.219 73 A C 1.856 179.433 177.584 -0.011 0.000 1.169 73 A CA 1.474 53.505 52.037 -0.009 0.000 0.635 73 A CB -0.198 18.799 19.000 -0.004 0.000 0.810 73 A HN 0.185 nan 8.150 nan 0.000 0.446 74 K N -0.575 119.815 120.400 -0.016 0.000 2.116 74 K HA 0.114 4.427 4.320 -0.011 0.000 0.203 74 K C 2.239 178.820 176.600 -0.031 0.000 1.052 74 K CA 0.801 57.073 56.287 -0.024 0.000 0.952 74 K CB -0.215 32.265 32.500 -0.033 0.000 0.729 74 K HN 0.409 nan 8.250 nan 0.000 0.446 75 A N 1.005 123.807 122.820 -0.031 0.000 1.972 75 A HA -0.130 4.183 4.320 -0.011 0.000 0.219 75 A C 2.006 179.584 177.584 -0.010 0.000 1.169 75 A CA 1.606 53.629 52.037 -0.023 0.000 0.635 75 A CB -0.425 18.567 19.000 -0.014 0.000 0.810 75 A HN 0.151 nan 8.150 nan 0.000 0.446 76 S N -0.170 115.525 115.700 -0.008 0.000 2.500 76 S HA -0.107 4.356 4.470 -0.011 0.000 0.239 76 S C 1.879 176.477 174.600 -0.004 0.000 0.989 76 S CA 1.570 59.769 58.200 -0.003 0.000 0.951 76 S CB -0.525 62.674 63.200 -0.003 0.000 0.759 76 S HN 0.908 nan 8.310 nan 0.000 0.523 77 T N -0.926 113.622 114.554 -0.009 0.000 3.100 77 T HA 0.192 4.535 4.350 -0.011 0.000 0.253 77 T C 0.504 175.197 174.700 -0.011 0.000 1.118 77 T CA -0.095 61.999 62.100 -0.010 0.000 1.058 77 T CB -0.262 68.598 68.868 -0.014 0.000 0.953 77 T HN 0.038 nan 8.240 nan 0.000 0.515 78 V N 1.707 121.614 119.914 -0.012 0.000 2.546 78 V HA 0.428 4.541 4.120 -0.011 0.000 0.284 78 V C 0.041 176.132 176.094 -0.004 0.000 1.050 78 V CA -0.928 61.364 62.300 -0.014 0.000 0.981 78 V CB 1.382 33.193 31.823 -0.021 0.000 0.990 78 V HN 0.352 nan 8.190 nan 0.000 0.474 79 K N 3.461 123.858 120.400 -0.005 0.000 2.425 79 K HA 0.726 5.039 4.320 -0.011 0.000 0.259 79 K C -0.564 176.037 176.600 0.001 0.000 0.978 79 K CA -0.389 55.899 56.287 0.002 0.000 0.883 79 K CB 1.325 33.827 32.500 0.003 0.000 1.110 79 K HN 0.848 nan 8.250 nan 0.000 0.436 80 A N 4.422 127.245 122.820 0.006 0.000 2.305 80 A HA 0.412 4.725 4.320 -0.011 0.000 0.322 80 A C -0.832 176.763 177.584 0.020 0.000 1.187 80 A CA -0.819 51.222 52.037 0.006 0.000 0.825 80 A CB 0.593 19.592 19.000 -0.002 0.000 1.164 80 A HN 0.829 nan 8.150 nan 0.000 0.498 81 K N 2.021 122.435 120.400 0.023 0.000 2.110 81 K HA 0.607 4.920 4.320 -0.011 0.000 0.263 81 K C -0.990 175.632 176.600 0.037 0.000 0.975 81 K CA -0.740 55.563 56.287 0.027 0.000 0.895 81 K CB 1.218 33.730 32.500 0.021 0.000 1.060 81 K HN 0.383 nan 8.250 nan 0.000 0.448 82 L N 3.203 124.444 121.223 0.031 0.000 2.360 82 L HA 0.152 4.485 4.340 -0.011 0.000 0.276 82 L C -0.740 176.115 176.870 -0.026 0.000 1.121 82 L CA -0.274 54.576 54.840 0.017 0.000 0.845 82 L CB 0.313 42.380 42.059 0.014 0.000 1.143 82 L HN 0.607 nan 8.230 nan 0.000 0.452 83 L N 3.965 125.163 121.223 -0.040 0.000 2.397 83 L HA 0.318 4.652 4.340 -0.011 0.000 0.271 83 L C 0.673 177.451 176.870 -0.153 0.000 1.148 83 L CA 0.475 55.269 54.840 -0.075 0.000 0.825 83 L CB 1.080 43.097 42.059 -0.069 0.000 1.117 83 L HN 0.860 nan 8.230 nan 0.000 0.456 84 S N 2.791 118.407 115.700 -0.139 0.000 2.608 84 S HA 0.276 4.739 4.470 -0.011 0.000 0.261 84 S C 1.485 175.969 174.600 -0.193 0.000 1.314 84 S CA -0.600 57.498 58.200 -0.170 0.000 0.992 84 S CB 0.400 63.526 63.200 -0.123 0.000 0.935 84 S HN 0.479 nan 8.310 nan 0.000 0.564 85 I N 0.807 121.250 120.570 -0.211 0.000 2.208 85 I HA -0.205 3.958 4.170 -0.011 0.000 0.245 85 I C 2.715 178.747 176.117 -0.142 0.000 1.097 85 I CA 1.718 62.904 61.300 -0.189 0.000 1.363 85 I CB -0.715 37.178 38.000 -0.179 0.000 1.051 85 I HN 0.770 nan 8.210 nan 0.000 0.413 86 E N 0.871 120.998 120.200 -0.122 0.000 2.077 86 E HA -0.241 4.102 4.350 -0.011 0.000 0.193 86 E C 2.094 178.630 176.600 -0.105 0.000 0.989 86 E CA 1.314 57.654 56.400 -0.101 0.000 0.800 86 E CB -0.103 29.547 29.700 -0.084 0.000 0.746 86 E HN 0.552 nan 8.360 nan 0.000 0.452 87 E N 0.565 120.696 120.200 -0.115 0.000 2.077 87 E HA -0.184 4.159 4.350 -0.011 0.000 0.193 87 E C 2.032 178.531 176.600 -0.168 0.000 0.989 87 E CA 1.003 57.326 56.400 -0.129 0.000 0.800 87 E CB -0.103 29.526 29.700 -0.119 0.000 0.746 87 E HN 0.217 nan 8.360 nan 0.000 0.452 88 A N 0.513 123.234 122.820 -0.164 0.000 1.930 88 A HA -0.167 4.147 4.320 -0.011 0.000 0.217 88 A C 2.363 179.864 177.584 -0.138 0.000 1.175 88 A CA 0.997 52.933 52.037 -0.169 0.000 0.627 88 A CB -0.736 18.181 19.000 -0.139 0.000 0.815 88 A HN 0.357 nan 8.150 nan 0.000 0.443 89 C N -0.791 118.441 119.300 -0.114 0.000 2.429 89 C HA -0.028 4.425 4.460 -0.011 0.000 0.277 89 C C 2.567 177.501 174.990 -0.093 0.000 1.262 89 C CA 1.410 60.374 59.018 -0.089 0.000 1.733 89 C CB -0.830 26.861 27.740 -0.082 0.000 2.010 89 C HN 0.511 nan 8.230 nan 0.000 0.483 90 K N 0.779 121.120 120.400 -0.097 0.000 2.365 90 K HA 0.107 4.420 4.320 -0.011 0.000 0.199 90 K C 1.417 177.981 176.600 -0.060 0.000 1.045 90 K CA 0.625 56.868 56.287 -0.074 0.000 0.962 90 K CB -0.375 32.088 32.500 -0.063 0.000 0.759 90 K HN 0.483 nan 8.250 nan 0.000 0.469 91 L N 0.365 121.510 121.223 -0.130 0.000 2.610 91 L HA 0.012 4.345 4.340 -0.011 0.000 0.232 91 L C 0.114 176.915 176.870 -0.116 0.000 1.149 91 L CA 0.278 55.021 54.840 -0.162 0.000 0.872 91 L CB -0.213 41.640 42.059 -0.344 0.000 0.992 91 L HN -0.065 nan 8.230 nan 0.000 0.447 92 T N 1.541 116.030 114.554 -0.108 0.000 2.794 92 T HA 0.228 4.571 4.350 -0.011 0.000 0.296 92 T C -2.308 172.268 174.700 -0.207 0.000 0.949 92 T CA -1.175 60.853 62.100 -0.119 0.000 1.101 92 T CB 1.086 69.900 68.868 -0.091 0.000 0.905 92 T HN -0.143 nan 8.240 nan 0.000 0.516 93 P HA 0.152 nan 4.420 nan 0.000 0.268 93 P C -1.923 175.112 177.300 -0.442 0.000 1.205 93 P CA -1.412 61.461 63.100 -0.379 0.000 0.771 93 P CB 0.168 31.772 31.700 -0.161 0.000 0.858 94 P HA -0.166 nan 4.420 nan 0.000 0.219 94 P C 0.649 177.696 177.300 -0.421 0.000 1.146 94 P CA 1.695 64.452 63.100 -0.571 0.000 0.808 94 P CB -0.142 31.103 31.700 -0.758 0.000 0.779 95 H N -2.341 116.641 119.070 -0.147 0.000 2.520 95 H HA 0.260 4.809 4.556 -0.012 0.000 0.284 95 H C 0.593 175.870 175.328 -0.086 0.000 1.037 95 H CA -0.363 55.632 56.048 -0.087 0.000 1.168 95 H CB -0.273 29.453 29.762 -0.059 0.000 1.497 95 H HN 0.047 nan 8.280 nan 0.000 0.547 96 S N 1.007 116.691 115.700 -0.027 0.000 2.559 96 S HA 0.251 4.714 4.470 -0.011 0.000 0.282 96 S C 0.655 175.235 174.600 -0.034 0.000 1.336 96 S CA -0.369 57.801 58.200 -0.051 0.000 1.037 96 S CB 0.324 63.483 63.200 -0.068 0.000 0.853 96 S HN 0.522 nan 8.310 nan 0.000 0.523 97 A N 4.367 127.148 122.820 -0.064 0.000 2.520 97 A HA 0.268 4.582 4.320 -0.011 0.000 0.245 97 A C 0.535 178.118 177.584 -0.002 0.000 1.072 97 A CA -0.275 51.746 52.037 -0.027 0.000 0.761 97 A CB -0.160 18.823 19.000 -0.028 0.000 1.004 97 A HN 0.852 nan 8.150 nan 0.000 0.499 98 K N 2.034 122.426 120.400 -0.013 0.000 2.286 98 K HA 0.286 4.599 4.320 -0.011 0.000 0.256 98 K C 0.321 176.851 176.600 -0.116 0.000 0.999 98 K CA 0.074 56.319 56.287 -0.068 0.000 0.908 98 K CB 0.340 32.802 32.500 -0.063 0.000 0.981 98 K HN 0.431 nan 8.250 nan 0.000 0.500 99 S N -0.129 115.388 115.700 -0.305 0.000 2.584 99 S HA 0.048 4.511 4.470 -0.011 0.000 0.273 99 S C 0.909 175.355 174.600 -0.257 0.000 1.311 99 S CA -0.670 57.333 58.200 -0.327 0.000 1.034 99 S CB 0.753 63.455 63.200 -0.830 0.000 0.939 99 S HN 0.785 nan 8.310 nan 0.000 0.513 100 K N 2.480 122.753 120.400 -0.212 0.000 2.442 100 K HA -0.040 4.273 4.320 -0.011 0.000 0.198 100 K C 0.291 176.583 176.600 -0.512 0.000 1.044 100 K CA 1.472 57.547 56.287 -0.354 0.000 0.948 100 K CB -0.327 31.914 32.500 -0.431 0.000 0.762 100 K HN 0.575 nan 8.250 nan 0.000 0.472 101 F N 1.259 121.051 119.950 -0.262 0.000 2.660 101 F HA 0.304 4.824 4.527 -0.012 0.000 0.297 101 F C 1.113 176.857 175.800 -0.093 0.000 1.132 101 F CA 0.177 58.039 58.000 -0.230 0.000 1.372 101 F CB 0.743 39.451 39.000 -0.486 0.000 1.003 101 F HN 0.306 nan 8.300 nan 0.000 0.524 102 G N 0.363 109.140 108.800 -0.038 0.000 2.142 102 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.225 102 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.225 102 G C -0.357 174.632 174.900 0.149 0.000 1.015 102 G CA 0.145 45.269 45.100 0.041 0.000 0.716 102 G HN 0.526 nan 8.290 nan 0.000 0.508 103 Y N -2.438 117.884 120.300 0.036 0.000 2.625 103 Y HA 0.824 5.367 4.550 -0.011 0.000 0.338 103 Y C 0.408 176.333 175.900 0.041 0.000 1.123 103 Y CA -1.135 56.986 58.100 0.036 0.000 1.046 103 Y CB 0.741 39.228 38.460 0.044 0.000 1.299 103 Y HN 0.661 nan 8.280 nan 0.000 0.464 104 G N -0.240 108.651 108.800 0.152 0.000 3.140 104 G HA2 0.534 4.487 3.960 -0.011 0.000 0.271 104 G HA3 0.534 4.487 3.960 -0.011 0.000 0.271 104 G C 0.126 175.105 174.900 0.131 0.000 1.370 104 G CA -0.753 44.382 45.100 0.058 0.000 1.014 104 G HN 1.152 nan 8.290 nan 0.000 0.541 105 A N -0.456 122.395 122.820 0.052 0.000 1.933 105 A HA 0.008 4.321 4.320 -0.011 0.000 0.218 105 A C 2.136 179.714 177.584 -0.010 0.000 1.175 105 A CA 1.958 54.004 52.037 0.016 0.000 0.628 105 A CB -0.393 18.578 19.000 -0.048 0.000 0.814 105 A HN 0.571 nan 8.150 nan 0.000 0.444 106 K N -0.253 120.142 120.400 -0.008 0.000 2.148 106 K HA -0.099 4.214 4.320 -0.011 0.000 0.204 106 K C 1.307 177.907 176.600 0.001 0.000 1.050 106 K CA 1.248 57.520 56.287 -0.026 0.000 0.942 106 K CB -0.148 32.342 32.500 -0.016 0.000 0.724 106 K HN 0.425 nan 8.250 nan 0.000 0.446 107 D N 0.629 121.060 120.400 0.051 0.000 2.117 107 D HA -0.124 4.510 4.640 -0.011 0.000 0.198 107 D C 2.039 178.351 176.300 0.021 0.000 0.982 107 D CA 0.948 54.981 54.000 0.055 0.000 0.828 107 D CB -0.266 40.614 40.800 0.133 0.000 0.967 107 D HN -0.083 nan 8.370 nan 0.000 0.464 108 V N 1.466 121.420 119.914 0.067 0.000 2.255 108 V HA -0.271 3.843 4.120 -0.011 0.000 0.247 108 V C 2.489 178.564 176.094 -0.032 0.000 1.051 108 V CA 1.788 64.101 62.300 0.023 0.000 1.018 108 V CB -0.389 31.484 31.823 0.084 0.000 0.641 108 V HN 0.148 nan 8.190 nan 0.000 0.445 109 R N 0.104 120.577 120.500 -0.045 0.000 2.148 109 R HA -0.074 4.259 4.340 -0.011 0.000 0.227 109 R C 1.830 178.095 176.300 -0.059 0.000 1.103 109 R CA 1.214 57.272 56.100 -0.071 0.000 0.983 109 R CB -0.322 29.913 30.300 -0.108 0.000 0.874 109 R HN 0.508 nan 8.270 nan 0.000 0.451 110 N N 0.712 119.384 118.700 -0.046 0.000 2.412 110 N HA 0.067 4.800 4.740 -0.011 0.000 0.184 110 N C 0.105 175.588 175.510 -0.046 0.000 1.101 110 N CA 0.334 53.360 53.050 -0.041 0.000 0.881 110 N CB 0.300 38.769 38.487 -0.030 0.000 0.969 110 N HN 0.114 nan 8.380 nan 0.000 0.459 111 L N 0.814 122.003 121.223 -0.056 0.000 3.548 111 L HA -0.208 4.126 4.340 -0.011 0.000 0.443 111 L C 0.186 177.013 176.870 -0.072 0.000 1.286 111 L CA -0.159 54.639 54.840 -0.070 0.000 0.863 111 L CB -2.672 39.348 42.059 -0.065 0.000 1.734 111 L HN 0.117 nan 8.230 nan 0.000 0.873 112 S N -1.156 114.500 115.700 -0.074 0.000 2.584 112 S HA 0.355 4.818 4.470 -0.011 0.000 0.270 112 S C 1.473 176.017 174.600 -0.092 0.000 1.346 112 S CA -0.101 58.059 58.200 -0.067 0.000 1.018 112 S CB 1.771 64.943 63.200 -0.047 0.000 0.899 112 S HN 0.530 nan 8.310 nan 0.000 0.542 113 S N 1.810 117.469 115.700 -0.068 0.000 2.382 113 S HA -0.209 4.254 4.470 -0.011 0.000 0.228 113 S C 1.888 176.434 174.600 -0.090 0.000 1.027 113 S CA 0.953 59.112 58.200 -0.068 0.000 0.991 113 S CB -0.647 62.528 63.200 -0.041 0.000 0.823 113 S HN 0.848 nan 8.310 nan 0.000 0.469 114 R N 1.562 122.007 120.500 -0.092 0.000 2.075 114 R HA 0.051 4.384 4.340 -0.011 0.000 0.232 114 R C 2.478 178.596 176.300 -0.304 0.000 1.126 114 R CA 1.286 57.322 56.100 -0.105 0.000 0.963 114 R CB -0.817 29.470 30.300 -0.022 0.000 0.858 114 R HN 0.500 nan 8.270 nan 0.000 0.435 115 A N 0.134 122.649 122.820 -0.508 0.000 1.855 115 A HA -0.092 4.221 4.320 -0.011 0.000 0.215 115 A C 2.251 179.532 177.584 -0.504 0.000 1.191 115 A CA 1.605 53.033 52.037 -1.016 0.000 0.613 115 A CB -0.675 17.919 19.000 -0.677 0.000 0.829 115 A HN 0.220 nan 8.150 nan 0.000 0.442 116 V N 1.132 120.880 119.914 -0.276 0.000 2.490 116 V HA -0.221 3.892 4.120 -0.011 0.000 0.250 116 V C 2.105 178.120 176.094 -0.133 0.000 1.061 116 V CA 2.042 64.239 62.300 -0.171 0.000 1.064 116 V CB -0.914 30.832 31.823 -0.127 0.000 0.670 116 V HN 0.548 nan 8.190 nan 0.000 0.461 117 N N -1.033 117.597 118.700 -0.117 0.000 2.300 117 N HA -0.113 4.621 4.740 -0.011 0.000 0.179 117 N C 1.813 177.300 175.510 -0.038 0.000 1.016 117 N CA 0.984 53.994 53.050 -0.066 0.000 0.876 117 N CB -0.407 38.054 38.487 -0.043 0.000 0.979 117 N HN 0.635 nan 8.380 nan 0.000 0.432 118 H N 0.975 119.952 119.070 -0.155 0.000 2.326 118 H HA 0.046 4.595 4.556 -0.012 0.000 0.301 118 H C 1.970 177.254 175.328 -0.073 0.000 1.081 118 H CA 1.041 57.018 56.048 -0.118 0.000 1.334 118 H CB 0.127 29.863 29.762 -0.044 0.000 1.385 118 H HN 0.082 nan 8.280 nan 0.000 0.504 119 I N 0.645 121.111 120.570 -0.174 0.000 2.208 119 I HA -0.280 3.883 4.170 -0.011 0.000 0.245 119 I C 2.870 178.930 176.117 -0.094 0.000 1.097 119 I CA 1.132 62.348 61.300 -0.141 0.000 1.363 119 I CB -0.248 37.711 38.000 -0.068 0.000 1.051 119 I HN 0.202 nan 8.210 nan 0.000 0.413 120 R N 0.463 120.914 120.500 -0.082 0.000 2.105 120 R HA -0.175 4.158 4.340 -0.011 0.000 0.239 120 R C 2.559 178.864 176.300 0.010 0.000 1.135 120 R CA 1.866 57.952 56.100 -0.023 0.000 0.967 120 R CB -0.427 29.847 30.300 -0.042 0.000 0.861 120 R HN 0.506 nan 8.270 nan 0.000 0.442 121 S N -0.102 115.552 115.700 -0.077 0.000 2.406 121 S HA -0.044 4.419 4.470 -0.011 0.000 0.228 121 S C 2.072 176.602 174.600 -0.115 0.000 1.020 121 S CA 0.859 59.008 58.200 -0.085 0.000 0.965 121 S CB -0.167 62.975 63.200 -0.097 0.000 0.798 121 S HN 0.053 nan 8.310 nan 0.000 0.488 122 V N 0.871 120.666 119.914 -0.200 0.000 2.358 122 V HA -0.101 4.012 4.120 -0.011 0.000 0.246 122 V C 2.224 178.308 176.094 -0.017 0.000 1.047 122 V CA 1.702 63.907 62.300 -0.160 0.000 1.035 122 V CB -1.033 30.656 31.823 -0.223 0.000 0.658 122 V HN 0.702 nan 8.190 nan 0.000 0.452 123 W N 1.092 122.316 121.300 -0.127 0.000 2.333 123 W HA -0.175 4.479 4.660 -0.012 0.000 0.316 123 W C 2.394 178.872 176.519 -0.068 0.000 1.215 123 W CA 1.914 59.210 57.345 -0.082 0.000 1.278 123 W CB -0.045 29.372 29.460 -0.071 0.000 1.154 123 W HN 0.274 nan 8.180 nan 0.000 0.486 124 E N 0.341 120.579 120.200 0.064 0.000 2.153 124 E HA -0.226 4.117 4.350 -0.011 0.000 0.194 124 E C 1.490 178.024 176.600 -0.109 0.000 0.988 124 E CA 1.821 58.204 56.400 -0.027 0.000 0.811 124 E CB -0.759 28.960 29.700 0.032 0.000 0.746 124 E HN 0.442 nan 8.360 nan 0.000 0.466 125 D N 0.276 120.616 120.400 -0.100 0.000 2.178 125 D HA -0.093 4.541 4.640 -0.011 0.000 0.202 125 D C 1.970 178.182 176.300 -0.147 0.000 0.974 125 D CA 0.556 54.494 54.000 -0.103 0.000 0.841 125 D CB 0.007 40.757 40.800 -0.083 0.000 0.953 125 D HN 0.075 nan 8.370 nan 0.000 0.478 126 L N -0.083 121.006 121.223 -0.223 0.000 2.201 126 L HA -0.090 4.243 4.340 -0.011 0.000 0.212 126 L C 2.150 178.846 176.870 -0.289 0.000 1.105 126 L CA 0.501 55.174 54.840 -0.279 0.000 0.775 126 L CB -0.237 41.578 42.059 -0.405 0.000 0.913 126 L HN 0.231 nan 8.230 nan 0.000 0.440 127 L N -1.321 119.719 121.223 -0.304 0.000 2.162 127 L HA -0.029 4.304 4.340 -0.011 0.000 0.205 127 L C 2.345 179.134 176.870 -0.134 0.000 1.086 127 L CA 0.609 55.315 54.840 -0.224 0.000 0.778 127 L CB -0.352 41.577 42.059 -0.217 0.000 0.928 127 L HN 0.176 nan 8.230 nan 0.000 0.446 128 E N -0.496 119.635 120.200 -0.114 0.000 2.318 128 E HA -0.005 4.338 4.350 -0.011 0.000 0.193 128 E C -0.015 176.546 176.600 -0.065 0.000 0.998 128 E CA 0.432 56.788 56.400 -0.073 0.000 0.859 128 E CB 0.315 29.981 29.700 -0.056 0.000 0.812 128 E HN 0.239 nan 8.360 nan 0.000 0.492 129 D N -0.008 120.344 120.400 -0.079 0.000 2.696 129 D HA 0.084 4.718 4.640 -0.011 0.000 0.251 129 D C 0.257 176.511 176.300 -0.076 0.000 1.188 129 D CA -0.214 53.747 54.000 -0.064 0.000 0.876 129 D CB 1.495 42.264 40.800 -0.053 0.000 1.334 129 D HN -0.097 nan 8.370 nan 0.000 0.540 130 T N 0.057 114.574 114.554 -0.061 0.000 3.044 130 T HA 0.310 4.653 4.350 -0.011 0.000 0.260 130 T C 0.800 175.471 174.700 -0.048 0.000 1.019 130 T CA 0.011 62.074 62.100 -0.062 0.000 0.921 130 T CB 0.421 69.258 68.868 -0.052 0.000 1.053 130 T HN 0.390 nan 8.240 nan 0.000 0.533 131 E N 0.712 120.889 120.200 -0.039 0.000 2.502 131 E HA 0.129 4.472 4.350 -0.011 0.000 0.206 131 E C -0.313 176.278 176.600 -0.015 0.000 0.821 131 E CA 0.033 56.418 56.400 -0.024 0.000 1.354 131 E CB 0.717 30.406 29.700 -0.018 0.000 1.336 131 E HN 0.279 nan 8.360 nan 0.000 0.675 132 T N 4.783 119.327 114.554 -0.016 0.000 2.817 132 T HA 0.118 4.462 4.350 -0.011 0.000 0.295 132 T C -2.533 172.165 174.700 -0.002 0.000 0.958 132 T CA -0.970 61.129 62.100 -0.002 0.000 1.157 132 T CB 0.574 69.441 68.868 -0.001 0.000 0.898 132 T HN -0.094 nan 8.240 nan 0.000 0.536 133 P HA 0.129 nan 4.420 nan 0.000 0.264 133 P C -0.226 177.071 177.300 -0.005 0.000 1.183 133 P CA -0.043 63.063 63.100 0.010 0.000 0.763 133 P CB 0.333 32.071 31.700 0.063 0.000 0.807 134 I N 2.485 123.036 120.570 -0.031 0.000 2.365 134 I HA 0.146 4.310 4.170 -0.011 0.000 0.291 134 I C 0.920 177.022 176.117 -0.026 0.000 1.004 134 I CA -0.464 60.824 61.300 -0.020 0.000 1.311 134 I CB 0.755 38.733 38.000 -0.036 0.000 1.401 134 I HN 0.303 nan 8.210 nan 0.000 0.491 135 D N 4.521 124.920 120.400 -0.002 0.000 2.399 135 D HA 0.215 4.848 4.640 -0.011 0.000 0.241 135 D C -0.314 175.960 176.300 -0.044 0.000 1.133 135 D CA 0.288 54.275 54.000 -0.021 0.000 0.890 135 D CB 0.859 41.660 40.800 0.002 0.000 1.201 135 D HN 0.623 nan 8.370 nan 0.000 0.432 136 T N -0.977 113.524 114.554 -0.087 0.000 2.896 136 T HA 0.619 4.962 4.350 -0.011 0.000 0.297 136 T C -0.392 174.174 174.700 -0.224 0.000 1.108 136 T CA -0.961 61.051 62.100 -0.146 0.000 1.004 136 T CB 1.448 70.248 68.868 -0.113 0.000 1.159 136 T HN 0.214 nan 8.240 nan 0.000 0.499 137 T N 1.923 116.201 114.554 -0.461 0.000 2.867 137 T HA 0.613 4.956 4.350 -0.011 0.000 0.282 137 T C -0.440 174.012 174.700 -0.413 0.000 1.000 137 T CA -0.646 61.156 62.100 -0.496 0.000 1.042 137 T CB 0.844 69.251 68.868 -0.769 0.000 0.973 137 T HN 0.719 nan 8.240 nan 0.000 0.465 138 I N 3.882 124.358 120.570 -0.157 0.000 2.378 138 I HA 0.519 4.682 4.170 -0.011 0.000 0.291 138 I C -1.039 175.095 176.117 0.029 0.000 0.992 138 I CA -0.840 60.450 61.300 -0.017 0.000 1.154 138 I CB 0.763 38.804 38.000 0.069 0.000 1.315 138 I HN 0.411 nan 8.210 nan 0.000 0.448 139 M N 6.066 125.731 119.600 0.107 0.000 2.619 139 M HA 0.517 4.991 4.480 -0.011 0.000 0.297 139 M C -0.552 175.808 176.300 0.100 0.000 1.229 139 M CA -0.639 54.734 55.300 0.121 0.000 0.860 139 M CB 1.815 34.542 32.600 0.212 0.000 1.741 139 M HN 0.577 nan 8.290 nan 0.000 0.462 140 A N 1.743 124.604 122.820 0.070 0.000 2.328 140 A HA 0.468 4.781 4.320 -0.011 0.000 0.284 140 A C -0.119 177.506 177.584 0.068 0.000 1.160 140 A CA -0.421 51.650 52.037 0.057 0.000 0.818 140 A CB 0.353 19.374 19.000 0.034 0.000 1.087 140 A HN 0.776 nan 8.150 nan 0.000 0.504 141 K N 1.536 121.977 120.400 0.070 0.000 2.218 141 K HA 0.310 4.623 4.320 -0.011 0.000 0.276 141 K C -0.034 176.586 176.600 0.033 0.000 1.022 141 K CA -0.060 56.259 56.287 0.054 0.000 0.946 141 K CB 0.683 33.220 32.500 0.062 0.000 1.000 141 K HN 0.593 nan 8.250 nan 0.000 0.468 142 S N 3.204 118.903 115.700 -0.002 0.000 2.404 142 S HA 0.177 4.640 4.470 -0.011 0.000 0.309 142 S C -1.149 173.366 174.600 -0.141 0.000 1.076 142 S CA -0.537 57.631 58.200 -0.052 0.000 1.095 142 S CB 0.209 63.384 63.200 -0.041 0.000 0.972 142 S HN 0.576 nan 8.310 nan 0.000 0.484 143 E N 2.636 122.730 120.200 -0.176 0.000 2.288 143 E HA 0.484 4.827 4.350 -0.011 0.000 0.268 143 E C -1.238 175.001 176.600 -0.601 0.000 0.885 143 E CA -0.952 55.231 56.400 -0.362 0.000 0.767 143 E CB 2.140 31.686 29.700 -0.256 0.000 1.220 143 E HN 0.376 nan 8.360 nan 0.000 0.427 144 V N 3.236 122.635 119.914 -0.858 0.000 2.481 144 V HA 0.491 4.604 4.120 -0.011 0.000 0.286 144 V C -0.758 174.688 176.094 -1.080 0.000 1.042 144 V CA -0.231 61.534 62.300 -0.893 0.000 0.928 144 V CB 0.282 31.637 31.823 -0.781 0.000 0.986 144 V HN 0.516 nan 8.190 nan 0.000 0.462 145 F N 2.000 121.541 119.950 -0.683 0.000 2.692 145 F HA 0.595 5.117 4.527 -0.009 0.000 0.320 145 F C 0.092 175.688 175.800 -0.339 0.000 1.123 145 F CA -0.675 57.030 58.000 -0.491 0.000 0.961 145 F CB 1.348 40.066 39.000 -0.471 0.000 1.383 145 F HN 0.523 nan 8.300 nan 0.000 0.483 146 C N 2.405 121.802 119.300 0.161 0.000 2.370 146 C HA 0.794 5.248 4.460 -0.011 0.000 0.354 146 C C -0.110 175.089 174.990 0.348 0.000 1.218 146 C CA -0.700 58.446 59.018 0.212 0.000 2.154 146 C CB 0.147 27.962 27.740 0.125 0.000 2.391 146 C HN 0.665 nan 8.230 nan 0.000 0.540 147 V N 4.779 124.893 119.914 0.333 0.000 2.655 147 V HA 0.387 4.501 4.120 -0.011 0.000 0.300 147 V C -0.250 175.905 176.094 0.100 0.000 1.044 147 V CA 0.251 62.671 62.300 0.200 0.000 1.095 147 V CB 0.608 32.478 31.823 0.078 0.000 0.952 147 V HN 0.950 nan 8.190 nan 0.000 0.485 148 Q N 4.703 124.534 119.800 0.051 0.000 3.244 148 Q HA 0.425 4.759 4.340 -0.011 0.000 0.249 148 Q C -2.333 173.663 176.000 -0.007 0.000 0.951 148 Q CA -1.226 54.590 55.803 0.022 0.000 0.740 148 Q CB 1.574 30.325 28.738 0.022 0.000 1.334 148 Q HN 0.895 nan 8.270 nan 0.000 0.448 154 R N 0.282 120.666 120.500 -0.194 0.000 2.686 154 R HA 0.405 4.738 4.340 -0.011 0.000 0.283 154 R C -0.490 175.734 176.300 -0.126 0.000 0.978 154 R CA -0.964 54.965 56.100 -0.286 0.000 0.897 154 R CB 2.774 32.703 30.300 -0.618 0.000 1.192 154 R HN 0.451 nan 8.270 nan 0.000 0.457 155 K N 3.211 123.586 120.400 -0.042 0.000 2.326 155 K HA 0.173 4.486 4.320 -0.011 0.000 0.275 155 K C -1.959 174.638 176.600 -0.005 0.000 1.018 155 K CA -1.251 54.975 56.287 -0.102 0.000 0.962 155 K CB 0.340 32.620 32.500 -0.367 0.000 0.953 155 K HN 0.312 nan 8.250 nan 0.000 0.475 156 P HA 0.073 nan 4.420 nan 0.000 0.276 156 P C -0.922 176.407 177.300 0.048 0.000 1.252 156 P CA -0.520 62.590 63.100 0.017 0.000 0.802 156 P CB 0.712 32.408 31.700 -0.006 0.000 1.035 157 A N 2.507 125.365 122.820 0.064 0.000 2.498 157 A HA 0.120 4.433 4.320 -0.011 0.000 0.239 157 A C 0.611 178.237 177.584 0.069 0.000 1.068 157 A CA -0.093 51.993 52.037 0.082 0.000 0.766 157 A CB -0.377 18.662 19.000 0.064 0.000 1.003 157 A HN 0.471 nan 8.150 nan 0.000 0.497 158 R N 0.436 120.993 120.500 0.096 0.000 2.594 158 R HA 0.388 4.721 4.340 -0.011 0.000 0.272 158 R C -0.711 175.640 176.300 0.084 0.000 1.074 158 R CA -0.088 56.069 56.100 0.095 0.000 1.105 158 R CB 0.375 30.746 30.300 0.119 0.000 1.008 158 R HN 0.662 nan 8.270 nan 0.000 0.472 159 L N 3.682 124.956 121.223 0.086 0.000 2.289 159 L HA 0.462 4.795 4.340 -0.011 0.000 0.285 159 L C -0.230 176.723 176.870 0.138 0.000 1.049 159 L CA -0.704 54.190 54.840 0.089 0.000 0.804 159 L CB 1.267 43.357 42.059 0.052 0.000 1.195 159 L HN 0.497 nan 8.230 nan 0.000 0.428 160 I N 3.247 123.918 120.570 0.167 0.000 2.441 160 I HA 0.524 4.687 4.170 -0.011 0.000 0.295 160 I C -0.857 175.428 176.117 0.279 0.000 0.994 160 I CA -0.350 61.088 61.300 0.230 0.000 1.144 160 I CB 1.858 39.997 38.000 0.231 0.000 1.314 160 I HN 0.226 nan 8.210 nan 0.000 0.445 161 V N 8.515 128.595 119.914 0.277 0.000 2.444 161 V HA 0.596 4.709 4.120 -0.011 0.000 0.294 161 V C -0.834 175.422 176.094 0.271 0.000 1.022 161 V CA -0.457 61.956 62.300 0.188 0.000 0.850 161 V CB 1.153 33.070 31.823 0.157 0.000 0.992 161 V HN 0.626 nan 8.190 nan 0.000 0.426 162 F N 4.934 124.934 119.950 0.082 0.000 2.619 162 F HA 0.942 5.462 4.527 -0.012 0.000 0.308 162 F C -3.121 172.722 175.800 0.072 0.000 1.097 162 F CA -2.495 55.553 58.000 0.081 0.000 0.953 162 F CB 1.767 40.811 39.000 0.072 0.000 1.287 162 F HN 0.313 nan 8.300 nan 0.000 0.446 163 P HA 0.209 nan 4.420 nan 0.000 0.281 163 P C -1.076 176.357 177.300 0.222 0.000 1.281 163 P CA -0.167 63.011 63.100 0.131 0.000 0.811 163 P CB 1.315 33.091 31.700 0.128 0.000 1.154 164 D N -0.782 119.722 120.400 0.174 0.000 2.400 164 D HA -0.060 4.573 4.640 -0.011 0.000 0.238 164 D C 1.360 177.790 176.300 0.217 0.000 1.157 164 D CA -0.217 53.908 54.000 0.208 0.000 0.889 164 D CB 0.286 41.240 40.800 0.256 0.000 1.199 164 D HN 0.121 nan 8.370 nan 0.000 0.436 165 L N 3.318 124.651 121.223 0.183 0.000 2.043 165 L HA -0.030 4.303 4.340 -0.011 0.000 0.212 165 L C 2.056 179.061 176.870 0.225 0.000 1.075 165 L CA 2.614 57.552 54.840 0.163 0.000 0.752 165 L CB -1.096 41.014 42.059 0.085 0.000 0.891 165 L HN 0.650 nan 8.230 nan 0.000 0.432 166 G N -1.048 107.946 108.800 0.324 0.000 2.476 166 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.218 166 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.218 166 G C 1.536 176.528 174.900 0.152 0.000 1.164 166 G CA 1.232 46.511 45.100 0.299 0.000 0.768 166 G HN 0.370 nan 8.290 nan 0.000 0.560 167 V N 0.705 120.710 119.914 0.151 0.000 2.407 167 V HA -0.186 3.927 4.120 -0.011 0.000 0.248 167 V C 2.913 179.089 176.094 0.137 0.000 1.055 167 V CA 2.016 64.388 62.300 0.119 0.000 1.049 167 V CB -0.477 31.411 31.823 0.108 0.000 0.662 167 V HN 0.338 nan 8.190 nan 0.000 0.455 168 R N -0.402 120.187 120.500 0.148 0.000 2.115 168 R HA -0.090 4.243 4.340 -0.011 0.000 0.230 168 R C 2.206 178.572 176.300 0.110 0.000 1.111 168 R CA 1.276 57.458 56.100 0.138 0.000 0.976 168 R CB -0.453 29.923 30.300 0.127 0.000 0.870 168 R HN 0.437 nan 8.270 nan 0.000 0.445 169 V N 0.182 120.157 119.914 0.101 0.000 2.453 169 V HA -0.261 3.853 4.120 -0.011 0.000 0.247 169 V C 2.439 178.575 176.094 0.070 0.000 1.048 169 V CA 1.394 63.728 62.300 0.057 0.000 1.049 169 V CB -0.404 31.445 31.823 0.043 0.000 0.672 169 V HN 0.431 nan 8.190 nan 0.000 0.457 170 C N -0.034 119.346 119.300 0.134 0.000 2.429 170 C HA -0.149 4.305 4.460 -0.011 0.000 0.277 170 C C 2.683 177.851 174.990 0.297 0.000 1.262 170 C CA 0.924 60.101 59.018 0.265 0.000 1.733 170 C CB -0.959 26.986 27.740 0.341 0.000 2.010 170 C HN 0.615 nan 8.230 nan 0.000 0.483 171 E N 0.801 121.130 120.200 0.215 0.000 2.070 171 E HA -0.248 4.096 4.350 -0.011 0.000 0.197 171 E C 2.157 178.875 176.600 0.197 0.000 1.004 171 E CA 1.321 57.854 56.400 0.222 0.000 0.805 171 E CB -0.164 29.671 29.700 0.224 0.000 0.744 171 E HN 0.632 nan 8.360 nan 0.000 0.451 172 K N 0.281 120.767 120.400 0.143 0.000 2.032 172 K HA -0.144 4.170 4.320 -0.011 0.000 0.209 172 K C 2.226 178.886 176.600 0.100 0.000 1.048 172 K CA 1.495 57.849 56.287 0.112 0.000 0.927 172 K CB -0.140 32.355 32.500 -0.009 0.000 0.712 172 K HN 0.129 nan 8.250 nan 0.000 0.441 173 M N 0.151 119.777 119.600 0.043 0.000 2.080 173 M HA -0.201 4.273 4.480 -0.011 0.000 0.260 173 M C 2.436 178.789 176.300 0.089 0.000 1.068 173 M CA 1.835 57.105 55.300 -0.049 0.000 1.109 173 M CB -0.375 32.027 32.600 -0.330 0.000 1.342 173 M HN 0.253 nan 8.290 nan 0.000 0.405 174 A N -0.632 122.350 122.820 0.270 0.000 1.930 174 A HA 0.032 4.345 4.320 -0.011 0.000 0.215 174 A C 1.853 179.532 177.584 0.158 0.000 1.176 174 A CA 1.170 53.394 52.037 0.313 0.000 0.632 174 A CB -0.163 19.049 19.000 0.354 0.000 0.819 174 A HN 0.503 nan 8.150 nan 0.000 0.445 175 L N -3.301 118.001 121.223 0.132 0.000 2.993 175 L HA 0.188 4.522 4.340 -0.011 0.000 0.264 175 L C 1.848 178.743 176.870 0.041 0.000 1.154 175 L CA 0.036 54.895 54.840 0.031 0.000 0.972 175 L CB 0.090 42.150 42.059 0.003 0.000 1.373 175 L HN 0.448 nan 8.230 nan 0.000 0.564 176 Y N 1.504 121.811 120.300 0.010 0.000 2.128 176 Y HA -0.341 4.203 4.550 -0.011 0.000 0.284 176 Y C 2.166 178.086 175.900 0.033 0.000 1.154 176 Y CA 2.347 60.464 58.100 0.028 0.000 1.149 176 Y CB 0.069 38.535 38.460 0.010 0.000 0.976 176 Y HN 0.228 nan 8.280 nan 0.000 0.505 177 D N -0.799 119.622 120.400 0.035 0.000 2.144 177 D HA -0.165 4.469 4.640 -0.011 0.000 0.199 177 D C 2.194 178.425 176.300 -0.116 0.000 0.984 177 D CA 1.415 55.386 54.000 -0.048 0.000 0.834 177 D CB -0.183 40.641 40.800 0.040 0.000 0.955 177 D HN 0.259 nan 8.370 nan 0.000 0.465 178 V N 0.418 120.262 119.914 -0.117 0.000 2.261 178 V HA -0.233 3.880 4.120 -0.011 0.000 0.246 178 V C 2.666 178.632 176.094 -0.214 0.000 1.047 178 V CA 1.857 64.055 62.300 -0.169 0.000 1.015 178 V CB -0.717 30.951 31.823 -0.258 0.000 0.642 178 V HN 0.344 nan 8.190 nan 0.000 0.446 179 V N -2.505 117.266 119.914 -0.238 0.000 2.970 179 V HA -0.071 4.042 4.120 -0.011 0.000 0.260 179 V C 2.014 177.971 176.094 -0.228 0.000 1.100 179 V CA 1.982 64.150 62.300 -0.219 0.000 1.122 179 V CB -0.373 31.353 31.823 -0.162 0.000 0.721 179 V HN 0.456 nan 8.190 nan 0.000 0.483 180 S N 0.393 115.942 115.700 -0.250 0.000 2.470 180 S HA 0.012 4.475 4.470 -0.011 0.000 0.225 180 S C 1.788 176.299 174.600 -0.148 0.000 1.006 180 S CA 1.381 59.453 58.200 -0.214 0.000 0.934 180 S CB 0.038 63.054 63.200 -0.306 0.000 0.778 180 S HN 0.801 nan 8.310 nan 0.000 0.517 181 T N 1.093 115.553 114.554 -0.156 0.000 3.019 181 T HA 0.288 4.631 4.350 -0.011 0.000 0.247 181 T C 1.605 176.209 174.700 -0.159 0.000 0.992 181 T CA -0.167 61.858 62.100 -0.125 0.000 1.036 181 T CB -0.116 68.699 68.868 -0.088 0.000 1.063 181 T HN 0.179 nan 8.240 nan 0.000 0.476 182 L N 1.961 123.083 121.223 -0.169 0.000 2.072 182 L HA 0.095 4.428 4.340 -0.011 0.000 0.205 182 L C -1.059 175.664 176.870 -0.244 0.000 1.079 182 L CA 1.118 55.868 54.840 -0.149 0.000 0.752 182 L CB -0.681 41.337 42.059 -0.068 0.000 0.906 182 L HN 0.085 nan 8.230 nan 0.000 0.436 183 P HA -0.237 nan 4.420 nan 0.000 0.215 183 P C 1.277 178.166 177.300 -0.685 0.000 1.153 183 P CA 1.469 64.174 63.100 -0.657 0.000 0.853 183 P CB -0.003 30.986 31.700 -1.184 0.000 0.788 184 Q N -0.420 119.030 119.800 -0.584 0.000 2.119 184 Q HA -0.113 4.221 4.340 -0.011 0.000 0.201 184 Q C 2.043 177.922 176.000 -0.202 0.000 0.972 184 Q CA 1.617 57.242 55.803 -0.296 0.000 0.847 184 Q CB -0.705 27.952 28.738 -0.135 0.000 0.903 184 Q HN 0.077 nan 8.270 nan 0.000 0.433 185 A N -0.262 122.449 122.820 -0.182 0.000 1.940 185 A HA -0.138 4.176 4.320 -0.011 0.000 0.219 185 A C 2.110 179.617 177.584 -0.130 0.000 1.176 185 A CA 1.637 53.600 52.037 -0.124 0.000 0.631 185 A CB -0.498 18.443 19.000 -0.099 0.000 0.814 185 A HN 0.315 nan 8.150 nan 0.000 0.446 186 V N -0.999 118.804 119.914 -0.186 0.000 2.446 186 V HA -0.096 4.017 4.120 -0.011 0.000 0.244 186 V C 2.344 178.285 176.094 -0.254 0.000 1.039 186 V CA 1.937 64.124 62.300 -0.189 0.000 1.045 186 V CB -0.422 31.277 31.823 -0.206 0.000 0.681 186 V HN 0.561 nan 8.190 nan 0.000 0.459 187 M N -1.065 118.315 119.600 -0.366 0.000 2.414 187 M HA 0.375 4.848 4.480 -0.011 0.000 0.251 187 M C 1.443 177.632 176.300 -0.186 0.000 1.116 187 M CA 0.779 55.782 55.300 -0.495 0.000 1.056 187 M CB 0.514 32.676 32.600 -0.729 0.000 1.388 187 M HN 0.466 nan 8.290 nan 0.000 0.487 188 G N 1.727 110.448 108.800 -0.131 0.000 2.583 188 G HA2 -0.391 3.562 3.960 -0.011 0.000 0.292 188 G HA3 -0.391 3.562 3.960 -0.011 0.000 0.292 188 G C 0.807 175.669 174.900 -0.064 0.000 1.203 188 G CA 0.809 45.872 45.100 -0.062 0.000 0.987 188 G HN 0.522 nan 8.290 nan 0.000 0.554 189 S N -0.514 115.169 115.700 -0.029 0.000 2.507 189 S HA 0.077 4.540 4.470 -0.011 0.000 0.235 189 S C 2.208 176.696 174.600 -0.187 0.000 0.988 189 S CA 1.968 60.107 58.200 -0.101 0.000 0.944 189 S CB -0.128 63.078 63.200 0.010 0.000 0.762 189 S HN 1.073 nan 8.310 nan 0.000 0.526 190 S N 0.222 115.924 115.700 0.003 0.000 2.481 190 S HA 0.103 4.566 4.470 -0.011 0.000 0.231 190 S C 0.254 174.878 174.600 0.041 0.000 0.996 190 S CA -0.019 58.239 58.200 0.096 0.000 0.942 190 S CB -0.435 62.937 63.200 0.287 0.000 0.768 190 S HN 0.708 nan 8.310 nan 0.000 0.520 191 Y N 3.014 123.196 120.300 -0.197 0.000 2.531 191 Y HA 0.433 4.976 4.550 -0.012 0.000 0.347 191 Y C 1.276 176.989 175.900 -0.311 0.000 1.024 191 Y CA -1.370 56.590 58.100 -0.234 0.000 1.306 191 Y CB 0.040 38.358 38.460 -0.237 0.000 1.149 191 Y HN 0.057 nan 8.280 nan 0.000 0.527 192 G N 4.498 112.898 108.800 -0.666 0.000 2.443 192 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.219 192 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.219 192 G C 1.052 175.467 174.900 -0.809 0.000 1.131 192 G CA 0.259 44.983 45.100 -0.627 0.000 0.775 192 G HN 0.650 nan 8.290 nan 0.000 0.547 193 F N 1.261 120.565 119.950 -1.076 0.000 2.748 193 F HA 0.055 4.575 4.527 -0.012 0.000 0.299 193 F C 2.807 178.450 175.800 -0.261 0.000 1.154 193 F CA 0.885 58.410 58.000 -0.792 0.000 1.446 193 F CB -0.024 38.469 39.000 -0.846 0.000 1.112 193 F HN 0.345 nan 8.300 nan 0.000 0.584 194 Q N -0.512 119.095 119.800 -0.321 0.000 2.435 194 Q HA -0.092 4.241 4.340 -0.011 0.000 0.207 194 Q C -0.611 175.271 176.000 -0.197 0.000 0.956 194 Q CA 0.792 56.468 55.803 -0.212 0.000 0.917 194 Q CB -0.312 28.187 28.738 -0.397 0.000 0.997 194 Q HN 0.302 nan 8.270 nan 0.000 0.497 195 Y N 1.891 122.216 120.300 0.043 0.000 2.330 195 Y HA 0.295 4.838 4.550 -0.012 0.000 0.336 195 Y C 0.599 176.382 175.900 -0.195 0.000 1.036 195 Y CA -1.276 56.785 58.100 -0.065 0.000 1.125 195 Y CB 1.476 39.860 38.460 -0.126 0.000 1.194 195 Y HN 0.107 nan 8.280 nan 0.000 0.469 196 S N 3.090 118.552 115.700 -0.397 0.000 2.596 196 S HA 0.179 4.642 4.470 -0.011 0.000 0.260 196 S C -1.916 172.371 174.600 -0.521 0.000 1.336 196 S CA -0.920 56.618 58.200 -1.103 0.000 0.993 196 S CB 1.023 63.635 63.200 -0.981 0.000 0.923 196 S HN 0.432 nan 8.310 nan 0.000 0.567 197 P HA -0.178 nan 4.420 nan 0.000 0.215 197 P C 1.402 178.594 177.300 -0.180 0.000 1.157 197 P CA 1.839 64.769 63.100 -0.283 0.000 0.874 197 P CB -0.120 31.391 31.700 -0.314 0.000 0.790 198 K N -0.124 120.145 120.400 -0.219 0.000 2.148 198 K HA -0.152 4.162 4.320 -0.011 0.000 0.204 198 K C 1.980 178.519 176.600 -0.102 0.000 1.050 198 K CA 1.347 57.572 56.287 -0.104 0.000 0.942 198 K CB -0.720 31.723 32.500 -0.094 0.000 0.724 198 K HN 0.166 nan 8.250 nan 0.000 0.446 199 Q N 0.523 120.244 119.800 -0.131 0.000 2.172 199 Q HA -0.033 4.300 4.340 -0.011 0.000 0.200 199 Q C 2.253 178.106 176.000 -0.245 0.000 0.964 199 Q CA 0.989 56.731 55.803 -0.101 0.000 0.855 199 Q CB -0.029 28.726 28.738 0.029 0.000 0.918 199 Q HN 0.354 nan 8.270 nan 0.000 0.444 200 R N 0.388 120.763 120.500 -0.207 0.000 2.075 200 R HA -0.107 4.226 4.340 -0.011 0.000 0.232 200 R C 2.078 178.277 176.300 -0.168 0.000 1.126 200 R CA 0.948 56.897 56.100 -0.252 0.000 0.963 200 R CB -0.037 30.211 30.300 -0.087 0.000 0.858 200 R HN 0.087 nan 8.270 nan 0.000 0.435 201 V N 1.260 121.106 119.914 -0.114 0.000 2.295 201 V HA -0.254 3.859 4.120 -0.011 0.000 0.246 201 V C 2.304 178.316 176.094 -0.137 0.000 1.049 201 V CA 2.218 64.459 62.300 -0.097 0.000 1.024 201 V CB -0.560 31.249 31.823 -0.024 0.000 0.648 201 V HN 0.471 nan 8.190 nan 0.000 0.447 202 E N -0.579 119.553 120.200 -0.113 0.000 2.058 202 E HA -0.286 4.057 4.350 -0.011 0.000 0.194 202 E C 2.106 178.637 176.600 -0.115 0.000 0.997 202 E CA 1.858 58.195 56.400 -0.104 0.000 0.801 202 E CB -0.210 29.452 29.700 -0.063 0.000 0.746 202 E HN 0.554 nan 8.360 nan 0.000 0.450 203 F N 1.107 120.866 119.950 -0.318 0.000 2.134 203 F HA -0.154 4.366 4.527 -0.012 0.000 0.299 203 F C 1.903 177.570 175.800 -0.221 0.000 1.097 203 F CA 1.235 59.039 58.000 -0.327 0.000 1.264 203 F CB -0.214 38.407 39.000 -0.632 0.000 1.001 203 F HN -0.001 nan 8.300 nan 0.000 0.479 204 L N -0.848 120.222 121.223 -0.254 0.000 1.994 204 L HA -0.224 4.109 4.340 -0.011 0.000 0.208 204 L C 2.402 179.114 176.870 -0.263 0.000 1.071 204 L CA 1.214 55.887 54.840 -0.279 0.000 0.745 204 L CB -0.899 41.047 42.059 -0.188 0.000 0.892 204 L HN -0.010 nan 8.230 nan 0.000 0.431 205 V N 0.143 119.888 119.914 -0.282 0.000 2.295 205 V HA -0.300 3.813 4.120 -0.011 0.000 0.246 205 V C 2.041 178.025 176.094 -0.183 0.000 1.049 205 V CA 2.253 64.367 62.300 -0.311 0.000 1.024 205 V CB -0.810 30.695 31.823 -0.529 0.000 0.648 205 V HN 0.500 nan 8.190 nan 0.000 0.447 206 N N -0.273 118.309 118.700 -0.197 0.000 2.069 206 N HA -0.185 4.548 4.740 -0.011 0.000 0.191 206 N C 1.835 177.237 175.510 -0.180 0.000 1.031 206 N CA 1.817 54.775 53.050 -0.154 0.000 0.852 206 N CB -0.291 38.122 38.487 -0.124 0.000 1.018 206 N HN 0.437 nan 8.380 nan 0.000 0.423 207 T N 0.511 114.870 114.554 -0.325 0.000 2.665 207 T HA -0.222 4.121 4.350 -0.011 0.000 0.268 207 T C 1.324 175.929 174.700 -0.159 0.000 1.035 207 T CA 0.990 62.888 62.100 -0.338 0.000 1.151 207 T CB -0.395 68.118 68.868 -0.591 0.000 0.862 207 T HN 0.452 nan 8.240 nan 0.000 0.438 208 W N 2.122 123.256 121.300 -0.276 0.000 2.338 208 W HA -0.120 4.532 4.660 -0.015 0.000 0.304 208 W C 1.951 178.381 176.519 -0.148 0.000 1.212 208 W CA 1.279 58.505 57.345 -0.198 0.000 1.264 208 W CB -0.203 29.136 29.460 -0.202 0.000 1.142 208 W HN 0.280 nan 8.180 nan 0.000 0.512 209 K N 0.237 120.644 120.400 0.011 0.000 2.148 209 K HA -0.144 4.169 4.320 -0.011 0.000 0.204 209 K C 2.175 178.708 176.600 -0.111 0.000 1.050 209 K CA 1.718 57.978 56.287 -0.045 0.000 0.942 209 K CB -0.419 32.073 32.500 -0.013 0.000 0.724 209 K HN 0.060 nan 8.250 nan 0.000 0.446 210 S N 0.785 116.411 115.700 -0.124 0.000 2.507 210 S HA -0.038 4.425 4.470 -0.011 0.000 0.235 210 S C 0.523 175.040 174.600 -0.139 0.000 0.988 210 S CA 0.514 58.645 58.200 -0.114 0.000 0.944 210 S CB -0.029 63.107 63.200 -0.106 0.000 0.762 210 S HN -0.018 nan 8.310 nan 0.000 0.526 211 K N 1.835 122.109 120.400 -0.210 0.000 2.172 211 K HA 0.347 4.660 4.320 -0.011 0.000 0.276 211 K C 0.713 177.196 176.600 -0.196 0.000 1.013 211 K CA -0.444 55.710 56.287 -0.222 0.000 0.913 211 K CB 1.047 33.352 32.500 -0.325 0.000 1.055 211 K HN 0.169 nan 8.250 nan 0.000 0.461 212 K N 0.310 120.626 120.400 -0.140 0.000 2.032 212 K HA -0.140 4.173 4.320 -0.011 0.000 0.209 212 K C 0.748 177.272 176.600 -0.127 0.000 1.048 212 K CA 1.259 57.481 56.287 -0.109 0.000 0.927 212 K CB 0.035 32.489 32.500 -0.077 0.000 0.712 212 K HN 0.473 nan 8.250 nan 0.000 0.441 213 C N 2.347 121.555 119.300 -0.152 0.000 3.287 213 C HA 0.314 4.767 4.460 -0.011 0.000 0.260 213 C C -2.719 172.142 174.990 -0.215 0.000 1.133 213 C CA -2.221 56.709 59.018 -0.147 0.000 1.402 213 C CB 0.332 28.024 27.740 -0.080 0.000 1.832 213 C HN 0.182 nan 8.230 nan 0.000 0.509 214 P HA 0.182 nan 4.420 nan 0.000 0.271 214 P C -0.569 176.442 177.300 -0.482 0.000 1.216 214 P CA 0.408 63.050 63.100 -0.764 0.000 0.771 214 P CB 0.861 31.428 31.700 -1.888 0.000 0.864 215 M N 2.302 121.709 119.600 -0.321 0.000 2.518 215 M HA 0.702 5.175 4.480 -0.011 0.000 0.300 215 M C -1.008 175.258 176.300 -0.057 0.000 1.175 215 M CA -0.405 54.796 55.300 -0.165 0.000 0.890 215 M CB 2.583 35.142 32.600 -0.067 0.000 1.710 215 M HN 0.569 nan 8.290 nan 0.000 0.453 216 G N 3.400 112.238 108.800 0.063 0.000 2.718 216 G HA2 0.762 4.715 3.960 -0.011 0.000 0.295 216 G HA3 0.762 4.715 3.960 -0.011 0.000 0.295 216 G C -2.069 172.897 174.900 0.111 0.000 1.421 216 G CA -0.612 44.553 45.100 0.109 0.000 0.902 216 G HN 0.818 nan 8.290 nan 0.000 0.501 217 F N -0.107 119.800 119.950 -0.072 0.000 2.654 217 F HA 0.824 5.352 4.527 0.001 0.000 0.308 217 F C -0.164 175.616 175.800 -0.034 0.000 1.108 217 F CA -1.352 56.604 58.000 -0.073 0.000 0.957 217 F CB 1.488 40.425 39.000 -0.105 0.000 1.309 217 F HN 0.653 nan 8.300 nan 0.000 0.446 218 S N 1.228 117.013 115.700 0.142 0.000 2.617 218 S HA 0.645 5.108 4.470 -0.011 0.000 0.283 218 S C -1.550 173.272 174.600 0.371 0.000 1.189 218 S CA -0.585 57.689 58.200 0.124 0.000 1.036 218 S CB 1.651 64.893 63.200 0.071 0.000 1.014 218 S HN 0.891 nan 8.310 nan 0.000 0.522 219 Y N 1.157 121.591 120.300 0.223 0.000 2.326 219 Y HA 0.433 4.969 4.550 -0.024 0.000 0.329 219 Y C -1.182 174.849 175.900 0.217 0.000 0.973 219 Y CA -0.735 57.548 58.100 0.304 0.000 1.162 219 Y CB 1.477 40.225 38.460 0.481 0.000 1.147 219 Y HN 0.883 nan 8.280 nan 0.000 0.456 220 D N 4.573 124.827 120.400 -0.242 0.000 2.412 220 D HA 0.234 4.867 4.640 -0.011 0.000 0.224 220 D C -0.756 175.412 176.300 -0.219 0.000 1.093 220 D CA -0.105 53.824 54.000 -0.118 0.000 0.850 220 D CB 1.030 41.785 40.800 -0.075 0.000 1.046 220 D HN 0.448 nan 8.370 nan 0.000 0.507 221 T N 3.350 117.949 114.554 0.074 0.000 2.884 221 T HA 0.140 4.483 4.350 -0.011 0.000 0.298 221 T C 0.435 175.230 174.700 0.158 0.000 0.998 221 T CA -0.395 61.827 62.100 0.204 0.000 1.124 221 T CB 0.670 69.867 68.868 0.547 0.000 0.931 221 T HN 0.341 nan 8.240 nan 0.000 0.531 222 R N 1.954 122.513 120.500 0.098 0.000 2.316 222 R HA 0.245 4.578 4.340 -0.011 0.000 0.314 222 R C -0.235 176.171 176.300 0.177 0.000 1.069 222 R CA -0.364 55.787 56.100 0.085 0.000 0.959 222 R CB -0.538 29.759 30.300 -0.006 0.000 0.987 222 R HN 0.896 nan 8.270 nan 0.000 0.446 223 C N 5.729 125.164 119.300 0.226 0.000 3.514 223 C HA -0.159 4.294 4.460 -0.011 0.000 0.286 223 C C 1.255 176.457 174.990 0.352 0.000 1.302 223 C CA 0.181 59.384 59.018 0.308 0.000 2.239 223 C CB -2.958 25.024 27.740 0.403 0.000 1.429 223 C HN 1.018 nan 8.230 nan 0.000 0.565 224 F N 1.890 121.960 119.950 0.199 0.000 2.095 224 F HA -0.145 4.374 4.527 -0.013 0.000 0.298 224 F C 1.914 177.822 175.800 0.180 0.000 1.104 224 F CA 2.362 60.478 58.000 0.193 0.000 1.232 224 F CB -0.039 39.064 39.000 0.172 0.000 0.987 224 F HN 0.448 nan 8.300 nan 0.000 0.475 225 D N -0.361 120.296 120.400 0.427 0.000 2.158 225 D HA -0.170 4.463 4.640 -0.011 0.000 0.197 225 D C 2.437 178.809 176.300 0.120 0.000 0.995 225 D CA 1.675 55.844 54.000 0.281 0.000 0.846 225 D CB -0.477 40.482 40.800 0.265 0.000 0.941 225 D HN 0.251 nan 8.370 nan 0.000 0.456 226 S N -0.635 115.145 115.700 0.134 0.000 2.453 226 S HA -0.098 4.366 4.470 -0.011 0.000 0.231 226 S C 2.010 176.579 174.600 -0.052 0.000 1.005 226 S CA 1.314 59.492 58.200 -0.037 0.000 0.949 226 S CB -0.199 62.948 63.200 -0.088 0.000 0.774 226 S HN 0.528 nan 8.310 nan 0.000 0.510 227 T N -0.408 114.193 114.554 0.077 0.000 3.085 227 T HA 0.116 4.459 4.350 -0.011 0.000 0.263 227 T C 0.592 175.228 174.700 -0.107 0.000 1.127 227 T CA 0.076 62.204 62.100 0.046 0.000 1.103 227 T CB -0.384 68.455 68.868 -0.048 0.000 0.921 227 T HN 0.037 nan 8.240 nan 0.000 0.510 228 V N 3.973 123.796 119.914 -0.151 0.000 2.470 228 V HA 0.340 4.454 4.120 -0.011 0.000 0.276 228 V C 1.114 177.164 176.094 -0.073 0.000 1.040 228 V CA -0.385 61.845 62.300 -0.117 0.000 1.008 228 V CB 0.263 32.059 31.823 -0.046 0.000 0.990 228 V HN 0.707 nan 8.190 nan 0.000 0.477 229 T N 1.079 115.601 114.554 -0.053 0.000 2.862 229 T HA 0.367 4.710 4.350 -0.011 0.000 0.276 229 T C 0.918 175.602 174.700 -0.027 0.000 0.974 229 T CA -0.593 61.480 62.100 -0.045 0.000 0.966 229 T CB 1.409 70.255 68.868 -0.036 0.000 1.072 229 T HN 0.603 nan 8.240 nan 0.000 0.538 230 E N 0.144 120.329 120.200 -0.025 0.000 2.106 230 E HA -0.098 4.245 4.350 -0.011 0.000 0.192 230 E C 2.318 178.919 176.600 0.001 0.000 0.984 230 E CA 1.079 57.475 56.400 -0.007 0.000 0.806 230 E CB -0.211 29.484 29.700 -0.007 0.000 0.750 230 E HN 0.668 nan 8.360 nan 0.000 0.458 231 S N 0.960 116.656 115.700 -0.007 0.000 2.365 231 S HA -0.239 4.224 4.470 -0.011 0.000 0.225 231 S C 1.543 176.152 174.600 0.014 0.000 1.039 231 S CA 1.800 59.998 58.200 -0.002 0.000 1.033 231 S CB -0.326 62.862 63.200 -0.019 0.000 0.887 231 S HN 0.169 nan 8.310 nan 0.000 0.447 232 D N 1.008 121.417 120.400 0.015 0.000 2.123 232 D HA -0.075 4.558 4.640 -0.011 0.000 0.196 232 D C 1.869 178.180 176.300 0.019 0.000 0.992 232 D CA 1.399 55.420 54.000 0.036 0.000 0.833 232 D CB -0.440 40.376 40.800 0.028 0.000 0.954 232 D HN 0.505 nan 8.370 nan 0.000 0.455 233 I N 0.453 121.034 120.570 0.018 0.000 2.394 233 I HA -0.165 3.999 4.170 -0.011 0.000 0.251 233 I C 2.425 178.547 176.117 0.008 0.000 1.136 233 I CA 0.829 62.144 61.300 0.024 0.000 1.425 233 I CB -0.027 38.013 38.000 0.066 0.000 1.079 233 I HN -0.127 nan 8.210 nan 0.000 0.425 234 R N -0.126 120.381 120.500 0.011 0.000 2.115 234 R HA -0.051 4.282 4.340 -0.011 0.000 0.226 234 R C 2.287 178.569 176.300 -0.031 0.000 1.100 234 R CA 0.855 56.956 56.100 0.001 0.000 0.980 234 R CB -0.273 30.033 30.300 0.010 0.000 0.875 234 R HN 0.201 nan 8.270 nan 0.000 0.445 235 V N 1.254 121.152 119.914 -0.027 0.000 2.358 235 V HA -0.231 3.882 4.120 -0.011 0.000 0.246 235 V C 2.345 178.356 176.094 -0.138 0.000 1.047 235 V CA 1.804 64.077 62.300 -0.044 0.000 1.035 235 V CB -0.402 31.432 31.823 0.020 0.000 0.658 235 V HN 0.386 nan 8.190 nan 0.000 0.452 236 E N 0.195 120.284 120.200 -0.185 0.000 2.058 236 E HA -0.304 4.039 4.350 -0.011 0.000 0.194 236 E C 2.280 178.457 176.600 -0.705 0.000 0.997 236 E CA 1.724 57.878 56.400 -0.409 0.000 0.801 236 E CB -0.155 29.353 29.700 -0.319 0.000 0.746 236 E HN 0.698 nan 8.360 nan 0.000 0.450 237 E N 0.301 120.273 120.200 -0.381 0.000 2.085 237 E HA -0.210 4.134 4.350 -0.011 0.000 0.194 237 E C 2.142 178.669 176.600 -0.122 0.000 0.994 237 E CA 1.503 57.788 56.400 -0.191 0.000 0.801 237 E CB -0.138 29.578 29.700 0.027 0.000 0.743 237 E HN 0.307 nan 8.360 nan 0.000 0.453 238 S N 0.405 116.037 115.700 -0.113 0.000 2.383 238 S HA -0.183 4.280 4.470 -0.011 0.000 0.229 238 S C 2.036 176.595 174.600 -0.070 0.000 1.030 238 S CA 1.297 59.458 58.200 -0.064 0.000 1.002 238 S CB -0.565 62.604 63.200 -0.052 0.000 0.829 238 S HN 0.343 nan 8.310 nan 0.000 0.467 239 I N -0.069 120.412 120.570 -0.148 0.000 2.233 239 I HA -0.105 4.059 4.170 -0.011 0.000 0.243 239 I C 2.364 178.492 176.117 0.018 0.000 1.093 239 I CA 1.251 62.488 61.300 -0.105 0.000 1.380 239 I CB -0.566 37.334 38.000 -0.167 0.000 1.067 239 I HN 0.226 nan 8.210 nan 0.000 0.413 240 Y N 1.204 121.497 120.300 -0.012 0.000 2.165 240 Y HA -0.236 4.308 4.550 -0.011 0.000 0.286 240 Y C 2.634 178.536 175.900 0.004 0.000 1.155 240 Y CA 0.739 58.836 58.100 -0.004 0.000 1.164 240 Y CB -1.102 37.367 38.460 0.016 0.000 0.978 240 Y HN 0.274 nan 8.280 nan 0.000 0.513 241 Q N -1.380 118.513 119.800 0.155 0.000 2.436 241 Q HA -0.089 4.244 4.340 -0.011 0.000 0.209 241 Q C 2.171 178.205 176.000 0.056 0.000 0.965 241 Q CA 0.761 56.619 55.803 0.091 0.000 0.910 241 Q CB -0.626 28.150 28.738 0.062 0.000 0.980 241 Q HN 0.506 nan 8.270 nan 0.000 0.491 242 C N 0.134 119.463 119.300 0.048 0.000 2.472 242 C HA 0.018 4.472 4.460 -0.011 0.000 0.278 242 C C 1.461 176.469 174.990 0.029 0.000 1.447 242 C CA -0.737 58.298 59.018 0.028 0.000 1.773 242 C CB -0.776 26.971 27.740 0.013 0.000 1.793 242 C HN 0.387 nan 8.230 nan 0.000 0.544 243 C N 1.378 120.704 119.300 0.044 0.000 2.657 243 C HA 0.208 4.661 4.460 -0.011 0.000 0.404 243 C C 0.457 175.464 174.990 0.028 0.000 1.291 243 C CA -0.379 58.657 59.018 0.032 0.000 2.218 243 C CB -0.299 27.462 27.740 0.035 0.000 2.687 243 C HN 0.531 nan 8.230 nan 0.000 0.634 244 D N 1.142 121.554 120.400 0.020 0.000 2.371 244 D HA 0.466 5.099 4.640 -0.011 0.000 0.256 244 D C -0.821 175.494 176.300 0.026 0.000 1.193 244 D CA 0.320 54.333 54.000 0.021 0.000 0.881 244 D CB 0.276 41.084 40.800 0.015 0.000 1.143 244 D HN 0.357 nan 8.370 nan 0.000 0.473 245 L N 2.903 124.145 121.223 0.033 0.000 2.401 245 L HA 0.603 4.936 4.340 -0.011 0.000 0.266 245 L C 0.083 176.980 176.870 0.045 0.000 0.991 245 L CA -1.423 53.443 54.840 0.043 0.000 0.818 245 L CB 1.931 44.021 42.059 0.052 0.000 1.321 245 L HN 0.458 nan 8.230 nan 0.000 0.413 246 A N 3.200 126.053 122.820 0.055 0.000 2.520 246 A HA 0.265 4.578 4.320 -0.011 0.000 0.235 246 A C -1.698 175.926 177.584 0.068 0.000 1.065 246 A CA -0.654 51.420 52.037 0.062 0.000 0.764 246 A CB -0.249 18.797 19.000 0.077 0.000 1.002 246 A HN 0.637 nan 8.150 nan 0.000 0.502 247 P HA -0.173 nan 4.420 nan 0.000 0.216 247 P C 1.064 178.394 177.300 0.051 0.000 1.153 247 P CA 1.658 64.785 63.100 0.045 0.000 0.858 247 P CB 0.108 31.830 31.700 0.036 0.000 0.789 248 E N -0.622 119.634 120.200 0.093 0.000 2.106 248 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 248 E C 2.089 178.759 176.600 0.116 0.000 0.984 248 E CA 1.074 57.543 56.400 0.116 0.000 0.806 248 E CB -0.447 29.425 29.700 0.286 0.000 0.750 248 E HN 0.157 nan 8.360 nan 0.000 0.458 249 A N 1.448 124.382 122.820 0.191 0.000 1.902 249 A HA -0.181 4.132 4.320 -0.011 0.000 0.217 249 A C 2.062 179.689 177.584 0.072 0.000 1.181 249 A CA 1.104 53.249 52.037 0.179 0.000 0.623 249 A CB -0.341 18.762 19.000 0.172 0.000 0.818 249 A HN 0.065 nan 8.150 nan 0.000 0.443 250 R N -1.184 119.348 120.500 0.053 0.000 2.083 250 R HA -0.206 4.127 4.340 -0.011 0.000 0.237 250 R C 2.537 178.836 176.300 -0.003 0.000 1.137 250 R CA 1.903 58.023 56.100 0.033 0.000 0.951 250 R CB -0.249 30.069 30.300 0.029 0.000 0.851 250 R HN 0.631 nan 8.270 nan 0.000 0.434 251 Q N 0.296 120.072 119.800 -0.041 0.000 2.079 251 Q HA -0.061 4.272 4.340 -0.011 0.000 0.200 251 Q C 1.824 177.732 176.000 -0.153 0.000 0.974 251 Q CA 1.969 57.717 55.803 -0.091 0.000 0.840 251 Q CB -0.230 28.440 28.738 -0.115 0.000 0.898 251 Q HN 0.339 nan 8.270 nan 0.000 0.430 252 A N 0.141 122.823 122.820 -0.231 0.000 1.933 252 A HA -0.149 4.164 4.320 -0.011 0.000 0.218 252 A C 2.124 179.629 177.584 -0.130 0.000 1.175 252 A CA 1.535 53.381 52.037 -0.318 0.000 0.628 252 A CB -0.724 17.957 19.000 -0.531 0.000 0.814 252 A HN 0.480 nan 8.150 nan 0.000 0.444 253 I N -1.327 119.229 120.570 -0.023 0.000 2.202 253 I HA -0.225 3.939 4.170 -0.011 0.000 0.242 253 I C 2.653 178.808 176.117 0.063 0.000 1.091 253 I CA 1.616 62.961 61.300 0.075 0.000 1.368 253 I CB -0.259 37.817 38.000 0.128 0.000 1.058 253 I HN 0.306 nan 8.210 nan 0.000 0.410 254 R N 1.069 121.582 120.500 0.021 0.000 2.094 254 R HA -0.168 4.165 4.340 -0.011 0.000 0.239 254 R C 2.357 178.634 176.300 -0.037 0.000 1.137 254 R CA 2.297 58.399 56.100 0.003 0.000 0.943 254 R CB -0.540 29.752 30.300 -0.013 0.000 0.850 254 R HN 0.168 nan 8.270 nan 0.000 0.433 255 S N 0.146 115.795 115.700 -0.086 0.000 2.368 255 S HA -0.052 4.412 4.470 -0.011 0.000 0.224 255 S C 1.821 176.328 174.600 -0.155 0.000 1.029 255 S CA 1.296 59.425 58.200 -0.118 0.000 0.988 255 S CB -0.232 62.873 63.200 -0.158 0.000 0.838 255 S HN 0.262 nan 8.310 nan 0.000 0.462 256 L N 0.971 122.077 121.223 -0.196 0.000 2.083 256 L HA -0.121 4.212 4.340 -0.011 0.000 0.209 256 L C 2.674 179.253 176.870 -0.485 0.000 1.083 256 L CA 1.119 55.726 54.840 -0.388 0.000 0.752 256 L CB -1.092 40.715 42.059 -0.419 0.000 0.899 256 L HN 0.298 nan 8.230 nan 0.000 0.433 257 T N -0.843 113.622 114.554 -0.147 0.000 2.652 257 T HA -0.179 4.164 4.350 -0.011 0.000 0.267 257 T C 1.791 176.484 174.700 -0.012 0.000 1.039 257 T CA 1.349 63.481 62.100 0.054 0.000 1.153 257 T CB -0.114 68.844 68.868 0.150 0.000 0.863 257 T HN 0.276 nan 8.240 nan 0.000 0.428 258 E N 0.811 120.990 120.200 -0.035 0.000 2.152 258 E HA 0.024 4.367 4.350 -0.011 0.000 0.192 258 E C 2.339 178.912 176.600 -0.045 0.000 0.983 258 E CA 0.767 57.152 56.400 -0.025 0.000 0.818 258 E CB -0.096 29.591 29.700 -0.023 0.000 0.758 258 E HN 0.457 nan 8.360 nan 0.000 0.467 259 R N -0.534 119.910 120.500 -0.093 0.000 2.223 259 R HA 0.107 4.440 4.340 -0.011 0.000 0.198 259 R C 1.724 177.956 176.300 -0.113 0.000 0.984 259 R CA 0.295 56.342 56.100 -0.089 0.000 1.018 259 R CB 0.317 30.558 30.300 -0.098 0.000 0.945 259 R HN 0.029 nan 8.270 nan 0.000 0.479 260 L N -2.270 118.842 121.223 -0.184 0.000 2.691 260 L HA 0.181 4.515 4.340 -0.011 0.000 0.185 260 L C 1.223 178.060 176.870 -0.055 0.000 1.081 260 L CA 0.752 55.482 54.840 -0.183 0.000 0.865 260 L CB -0.315 41.541 42.059 -0.337 0.000 1.370 260 L HN -0.135 nan 8.230 nan 0.000 0.488 261 Y N 1.430 121.743 120.300 0.022 0.000 2.224 261 Y HA -0.070 4.474 4.550 -0.011 0.000 0.289 261 Y C 2.477 178.381 175.900 0.008 0.000 1.146 261 Y CA 1.555 59.675 58.100 0.034 0.000 1.182 261 Y CB -1.118 37.383 38.460 0.068 0.000 0.983 261 Y HN 0.382 nan 8.280 nan 0.000 0.524 262 I N -2.594 118.055 120.570 0.132 0.000 3.111 262 I HA 0.394 4.558 4.170 -0.011 0.000 0.272 262 I C 1.043 177.164 176.117 0.007 0.000 1.268 262 I CA 0.884 62.223 61.300 0.064 0.000 1.467 262 I CB -0.357 37.672 38.000 0.047 0.000 1.087 262 I HN 0.113 nan 8.210 nan 0.000 0.467 263 G N -0.381 108.403 108.800 -0.027 0.000 2.369 263 G HA2 0.446 4.399 3.960 -0.011 0.000 0.293 263 G HA3 0.446 4.399 3.960 -0.011 0.000 0.293 263 G C -0.690 174.062 174.900 -0.247 0.000 1.301 263 G CA -0.324 44.691 45.100 -0.142 0.000 0.913 263 G HN 0.869 nan 8.290 nan 0.000 0.540 264 G N -1.031 107.376 108.800 -0.655 0.000 2.337 264 G HA2 0.692 4.645 3.960 -0.011 0.000 0.298 264 G HA3 0.692 4.645 3.960 -0.011 0.000 0.298 264 G C -3.467 170.788 174.900 -1.075 0.000 1.335 264 G CA 0.251 44.891 45.100 -0.766 0.000 0.875 264 G HN 0.930 nan 8.290 nan 0.000 0.579 265 P HA 0.504 nan 4.420 nan 0.000 0.275 265 P C -0.583 176.626 177.300 -0.151 0.000 1.228 265 P CA -0.173 62.794 63.100 -0.222 0.000 0.786 265 P CB 1.248 32.961 31.700 0.022 0.000 0.927 266 L N 2.088 123.275 121.223 -0.060 0.000 2.322 266 L HA 0.506 4.839 4.340 -0.011 0.000 0.281 266 L C 0.502 177.382 176.870 0.017 0.000 1.014 266 L CA -0.274 54.558 54.840 -0.014 0.000 0.815 266 L CB 1.806 43.904 42.059 0.064 0.000 1.247 266 L HN 0.274 nan 8.230 nan 0.000 0.421 267 T N 1.290 115.832 114.554 -0.020 0.000 2.841 267 T HA 0.345 4.688 4.350 -0.011 0.000 0.283 267 T C -0.274 174.410 174.700 -0.027 0.000 1.000 267 T CA -0.830 61.260 62.100 -0.016 0.000 0.977 267 T CB 1.512 70.357 68.868 -0.038 0.000 0.979 267 T HN 0.663 nan 8.240 nan 0.000 0.446 268 N N 0.643 119.342 118.700 -0.002 0.000 2.364 268 N HA 0.128 4.861 4.740 -0.011 0.000 0.264 268 N C 1.445 176.946 175.510 -0.015 0.000 1.263 268 N CA -0.309 52.739 53.050 -0.004 0.000 0.959 268 N CB 0.150 38.643 38.487 0.010 0.000 1.204 268 N HN 0.465 nan 8.380 nan 0.000 0.550 269 S N -1.013 114.686 115.700 -0.001 0.000 2.469 269 S HA -0.114 4.349 4.470 -0.011 0.000 0.238 269 S C 0.957 175.555 174.600 -0.003 0.000 0.998 269 S CA 0.708 58.910 58.200 0.004 0.000 0.957 269 S CB -0.451 62.764 63.200 0.025 0.000 0.764 269 S HN 0.636 nan 8.310 nan 0.000 0.514 270 K N 0.669 121.067 120.400 -0.003 0.000 2.444 270 K HA 0.262 4.576 4.320 -0.011 0.000 0.193 270 K C 1.245 177.838 176.600 -0.012 0.000 1.024 270 K CA 0.349 56.632 56.287 -0.006 0.000 1.077 270 K CB -0.169 32.331 32.500 -0.001 0.000 0.833 270 K HN 0.544 nan 8.250 nan 0.000 0.517 271 G N 1.858 110.648 108.800 -0.017 0.000 2.162 271 G HA2 -0.308 3.646 3.960 -0.011 0.000 0.260 271 G HA3 -0.308 3.646 3.960 -0.011 0.000 0.260 271 G C -0.220 174.676 174.900 -0.007 0.000 0.976 271 G CA 0.064 45.152 45.100 -0.021 0.000 0.655 271 G HN 0.380 nan 8.290 nan 0.000 0.533 272 Q N 0.028 119.829 119.800 0.003 0.000 2.259 272 Q HA 0.330 4.663 4.340 -0.011 0.000 0.246 272 Q C 0.454 176.471 176.000 0.029 0.000 0.920 272 Q CA -0.505 55.308 55.803 0.016 0.000 0.895 272 Q CB 0.896 29.646 28.738 0.020 0.000 1.220 272 Q HN 0.410 nan 8.270 nan 0.000 0.439 273 N N 1.488 120.212 118.700 0.040 0.000 2.431 273 N HA -0.009 4.724 4.740 -0.011 0.000 0.265 273 N C -0.181 175.384 175.510 0.091 0.000 1.184 273 N CA -0.400 52.686 53.050 0.060 0.000 0.943 273 N CB 0.488 39.012 38.487 0.062 0.000 1.080 273 N HN 0.604 nan 8.380 nan 0.000 0.477 274 C N 2.960 122.332 119.300 0.119 0.000 2.512 274 C HA 0.368 4.821 4.460 -0.011 0.000 0.276 274 C C 1.266 176.438 174.990 0.303 0.000 1.368 274 C CA 0.627 59.767 59.018 0.204 0.000 1.755 274 C CB -1.012 26.866 27.740 0.230 0.000 2.008 274 C HN 0.969 nan 8.230 nan 0.000 0.511 275 G N -1.799 107.119 108.800 0.195 0.000 2.398 275 G HA2 0.306 4.260 3.960 -0.011 0.000 0.251 275 G HA3 0.306 4.260 3.960 -0.011 0.000 0.251 275 G C -2.126 172.832 174.900 0.097 0.000 1.277 275 G CA -0.354 44.819 45.100 0.121 0.000 0.927 275 G HN 0.046 nan 8.290 nan 0.000 0.477 276 Y N 0.635 120.838 120.300 -0.163 0.000 2.441 276 Y HA 0.718 5.261 4.550 -0.012 0.000 0.334 276 Y C -0.088 175.693 175.900 -0.197 0.000 1.061 276 Y CA -0.801 57.217 58.100 -0.137 0.000 1.032 276 Y CB 1.923 40.310 38.460 -0.122 0.000 1.266 276 Y HN 0.694 nan 8.280 nan 0.000 0.441 277 R N 4.710 124.972 120.500 -0.396 0.000 2.407 277 R HA 0.556 4.890 4.340 -0.011 0.000 0.303 277 R C -0.666 175.441 176.300 -0.321 0.000 0.981 277 R CA -0.547 55.313 56.100 -0.401 0.000 0.905 277 R CB 0.838 30.969 30.300 -0.282 0.000 1.099 277 R HN 0.903 nan 8.270 nan 0.000 0.459 278 R N 3.305 123.602 120.500 -0.338 0.000 2.698 278 R HA 0.216 4.549 4.340 -0.011 0.000 0.422 278 R C -0.703 175.461 176.300 -0.226 0.000 1.073 278 R CA -0.352 55.639 56.100 -0.181 0.000 1.054 278 R CB 0.394 30.637 30.300 -0.095 0.000 1.373 278 R HN 0.778 nan 8.270 nan 0.000 0.593 279 C N -2.109 117.018 119.300 -0.289 0.000 3.321 279 C HA 0.624 5.077 4.460 -0.011 0.000 0.363 279 C C -0.349 174.578 174.990 -0.105 0.000 1.705 279 C CA -1.531 57.359 59.018 -0.214 0.000 1.298 279 C CB 1.214 28.763 27.740 -0.318 0.000 2.086 279 C HN 0.363 nan 8.230 nan 0.000 0.438 280 R N 1.179 121.667 120.500 -0.020 0.000 2.489 280 R HA 0.511 4.844 4.340 -0.011 0.000 0.287 280 R C 0.080 176.437 176.300 0.096 0.000 1.053 280 R CA 0.845 56.984 56.100 0.065 0.000 1.036 280 R CB 0.015 30.390 30.300 0.124 0.000 0.966 280 R HN 1.166 nan 8.270 nan 0.000 0.432 281 A N 3.507 126.397 122.820 0.117 0.000 2.366 281 A HA 0.225 4.538 4.320 -0.011 0.000 0.272 281 A C 1.107 178.790 177.584 0.166 0.000 1.135 281 A CA 0.084 52.213 52.037 0.152 0.000 0.804 281 A CB 0.494 19.590 19.000 0.161 0.000 1.064 281 A HN 1.039 nan 8.150 nan 0.000 0.499 282 S N 2.272 118.083 115.700 0.185 0.000 2.402 282 S HA -0.004 4.459 4.470 -0.011 0.000 0.229 282 S C 1.145 175.840 174.600 0.159 0.000 1.021 282 S CA 1.043 59.345 58.200 0.171 0.000 0.974 282 S CB -0.148 63.158 63.200 0.178 0.000 0.800 282 S HN 1.328 nan 8.310 nan 0.000 0.484 283 G N 1.949 110.867 108.800 0.198 0.000 4.637 283 G HA2 0.532 4.486 3.960 -0.011 0.000 0.308 283 G HA3 0.532 4.486 3.960 -0.011 0.000 0.308 283 G C -0.244 174.782 174.900 0.210 0.000 1.377 283 G CA -0.066 45.154 45.100 0.201 0.000 1.176 283 G HN 0.679 nan 8.290 nan 0.000 0.601 284 V N -2.304 117.714 119.914 0.175 0.000 3.102 284 V HA 0.575 4.688 4.120 -0.011 0.000 0.312 284 V C 1.161 177.329 176.094 0.122 0.000 1.135 284 V CA -0.985 61.432 62.300 0.195 0.000 1.022 284 V CB 1.752 33.753 31.823 0.296 0.000 1.056 284 V HN 0.078 nan 8.190 nan 0.000 0.436 285 L N 2.241 123.548 121.223 0.139 0.000 2.201 285 L HA 0.007 4.340 4.340 -0.011 0.000 0.212 285 L C 2.217 179.100 176.870 0.022 0.000 1.105 285 L CA 2.920 57.824 54.840 0.106 0.000 0.775 285 L CB -0.519 41.629 42.059 0.148 0.000 0.913 285 L HN 1.093 nan 8.230 nan 0.000 0.440 286 T N -6.343 108.148 114.554 -0.105 0.000 3.107 286 T HA 0.028 4.372 4.350 -0.011 0.000 0.249 286 T C 1.528 176.176 174.700 -0.086 0.000 1.096 286 T CA 0.667 62.665 62.100 -0.169 0.000 1.012 286 T CB -0.523 68.094 68.868 -0.418 0.000 0.977 286 T HN 0.215 nan 8.240 nan 0.000 0.527 287 T N 1.774 116.306 114.554 -0.037 0.000 2.737 287 T HA -0.102 4.241 4.350 -0.011 0.000 0.265 287 T C 2.213 176.933 174.700 0.033 0.000 1.038 287 T CA 1.577 63.690 62.100 0.021 0.000 1.144 287 T CB -0.535 68.368 68.868 0.060 0.000 0.866 287 T HN 0.519 nan 8.240 nan 0.000 0.434 288 S N 0.009 115.707 115.700 -0.004 0.000 2.348 288 S HA -0.160 4.304 4.470 -0.011 0.000 0.221 288 S C 2.472 177.090 174.600 0.031 0.000 1.033 288 S CA 1.466 59.651 58.200 -0.026 0.000 1.010 288 S CB -0.964 62.118 63.200 -0.197 0.000 0.891 288 S HN 0.675 nan 8.310 nan 0.000 0.442 289 C N 1.326 120.627 119.300 0.001 0.000 2.413 289 C HA 0.062 4.515 4.460 -0.011 0.000 0.276 289 C C 2.828 177.872 174.990 0.090 0.000 1.236 289 C CA 1.261 60.298 59.018 0.033 0.000 1.735 289 C CB -1.821 25.913 27.740 -0.010 0.000 2.031 289 C HN 0.706 nan 8.230 nan 0.000 0.474 290 G N 0.391 109.252 108.800 0.103 0.000 2.418 290 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.217 290 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.217 290 G C 1.509 176.492 174.900 0.138 0.000 1.158 290 G CA 1.045 46.208 45.100 0.105 0.000 0.771 290 G HN 0.600 nan 8.290 nan 0.000 0.545 291 N N 0.512 119.301 118.700 0.149 0.000 2.120 291 N HA -0.081 4.652 4.740 -0.011 0.000 0.188 291 N C 2.400 177.970 175.510 0.100 0.000 1.024 291 N CA 1.648 54.797 53.050 0.165 0.000 0.852 291 N CB -0.747 37.754 38.487 0.023 0.000 1.003 291 N HN 0.249 nan 8.380 nan 0.000 0.424 292 T N 1.586 116.208 114.554 0.114 0.000 2.746 292 T HA 0.000 4.343 4.350 -0.011 0.000 0.267 292 T C 2.125 176.920 174.700 0.158 0.000 1.039 292 T CA 0.661 62.851 62.100 0.150 0.000 1.142 292 T CB -0.257 68.772 68.868 0.268 0.000 0.866 292 T HN 0.133 nan 8.240 nan 0.000 0.444 293 L N 0.628 121.919 121.223 0.113 0.000 2.046 293 L HA -0.106 4.227 4.340 -0.011 0.000 0.208 293 L C 2.938 179.906 176.870 0.162 0.000 1.077 293 L CA 1.196 56.089 54.840 0.089 0.000 0.747 293 L CB -0.973 41.093 42.059 0.011 0.000 0.896 293 L HN 0.272 nan 8.230 nan 0.000 0.432 294 T N -1.385 113.285 114.554 0.193 0.000 2.812 294 T HA -0.214 4.129 4.350 -0.011 0.000 0.264 294 T C 2.019 176.914 174.700 0.325 0.000 1.042 294 T CA 1.396 63.641 62.100 0.242 0.000 1.140 294 T CB -0.402 68.642 68.868 0.294 0.000 0.870 294 T HN 0.464 nan 8.240 nan 0.000 0.445 295 C N 0.676 120.219 119.300 0.405 0.000 2.432 295 C HA -0.091 4.362 4.460 -0.011 0.000 0.277 295 C C 2.381 177.535 174.990 0.273 0.000 1.249 295 C CA 0.546 59.792 59.018 0.380 0.000 1.725 295 C CB -1.428 26.441 27.740 0.213 0.000 2.028 295 C HN 0.651 nan 8.230 nan 0.000 0.477 296 Y N 0.961 121.333 120.300 0.120 0.000 2.165 296 Y HA -0.139 4.405 4.550 -0.010 0.000 0.286 296 Y C 2.178 178.105 175.900 0.046 0.000 1.155 296 Y CA 2.129 60.278 58.100 0.081 0.000 1.164 296 Y CB -0.487 38.006 38.460 0.055 0.000 0.978 296 Y HN 0.364 nan 8.280 nan 0.000 0.513 297 L N 0.976 122.281 121.223 0.137 0.000 1.976 297 L HA -0.175 4.158 4.340 -0.011 0.000 0.209 297 L C 2.138 178.942 176.870 -0.109 0.000 1.071 297 L CA 2.003 56.806 54.840 -0.061 0.000 0.746 297 L CB -0.951 41.034 42.059 -0.124 0.000 0.890 297 L HN 0.121 nan 8.230 nan 0.000 0.432 298 K N -0.418 119.993 120.400 0.019 0.000 2.063 298 K HA -0.118 4.195 4.320 -0.011 0.000 0.208 298 K C 2.064 178.722 176.600 0.096 0.000 1.048 298 K CA 1.481 57.821 56.287 0.088 0.000 0.928 298 K CB -0.443 32.180 32.500 0.204 0.000 0.713 298 K HN 0.509 nan 8.250 nan 0.000 0.442 299 A N 0.802 123.656 122.820 0.057 0.000 1.897 299 A HA -0.114 4.199 4.320 -0.011 0.000 0.215 299 A C 2.204 179.830 177.584 0.070 0.000 1.181 299 A CA 1.800 53.888 52.037 0.086 0.000 0.620 299 A CB -0.811 18.302 19.000 0.188 0.000 0.821 299 A HN 0.233 nan 8.150 nan 0.000 0.443 300 T N 0.312 114.794 114.554 -0.119 0.000 2.821 300 T HA 0.012 4.355 4.350 -0.011 0.000 0.267 300 T C 2.172 176.840 174.700 -0.055 0.000 1.046 300 T CA 1.433 63.431 62.100 -0.171 0.000 1.139 300 T CB -0.349 68.261 68.868 -0.431 0.000 0.871 300 T HN 0.564 nan 8.240 nan 0.000 0.454 301 A N 1.262 124.070 122.820 -0.020 0.000 1.930 301 A HA 0.273 4.586 4.320 -0.011 0.000 0.217 301 A C 2.600 180.256 177.584 0.121 0.000 1.175 301 A CA 1.577 53.663 52.037 0.082 0.000 0.627 301 A CB -0.913 18.142 19.000 0.092 0.000 0.815 301 A HN 0.490 nan 8.150 nan 0.000 0.443 302 A N -0.903 121.979 122.820 0.102 0.000 1.898 302 A HA -0.134 4.179 4.320 -0.011 0.000 0.216 302 A C 2.255 179.846 177.584 0.011 0.000 1.181 302 A CA 1.553 53.507 52.037 -0.139 0.000 0.620 302 A CB -1.247 17.313 19.000 -0.734 0.000 0.819 302 A HN 0.585 nan 8.150 nan 0.000 0.442 303 C N -0.774 118.655 119.300 0.214 0.000 2.413 303 C HA -0.103 4.350 4.460 -0.011 0.000 0.277 303 C C 2.868 177.881 174.990 0.038 0.000 1.265 303 C CA 1.153 60.319 59.018 0.247 0.000 1.752 303 C CB -1.355 26.496 27.740 0.185 0.000 1.998 303 C HN 0.590 nan 8.230 nan 0.000 0.489 304 R N 0.964 121.409 120.500 -0.091 0.000 2.075 304 R HA -0.053 4.280 4.340 -0.011 0.000 0.232 304 R C 2.456 178.485 176.300 -0.453 0.000 1.126 304 R CA 1.484 57.419 56.100 -0.275 0.000 0.963 304 R CB -0.517 29.560 30.300 -0.372 0.000 0.858 304 R HN 0.531 nan 8.270 nan 0.000 0.435 305 A N 1.325 123.867 122.820 -0.464 0.000 1.933 305 A HA -0.112 4.201 4.320 -0.011 0.000 0.218 305 A C 2.276 179.804 177.584 -0.094 0.000 1.175 305 A CA 1.760 53.644 52.037 -0.255 0.000 0.628 305 A CB -0.508 18.414 19.000 -0.129 0.000 0.814 305 A HN 0.397 nan 8.150 nan 0.000 0.444 306 A N -1.383 121.413 122.820 -0.041 0.000 2.167 306 A HA 0.177 4.490 4.320 -0.011 0.000 0.214 306 A C 1.114 178.708 177.584 0.016 0.000 1.151 306 A CA 1.027 53.079 52.037 0.025 0.000 0.735 306 A CB -0.389 18.690 19.000 0.132 0.000 0.802 306 A HN 0.522 nan 8.150 nan 0.000 0.467 307 K N -1.263 119.132 120.400 -0.008 0.000 3.071 307 K HA -0.161 4.152 4.320 -0.011 0.000 0.265 307 K C -0.698 175.911 176.600 0.016 0.000 1.060 307 K CA 0.433 56.719 56.287 -0.000 0.000 0.767 307 K CB -2.095 30.410 32.500 0.007 0.000 1.241 307 K HN 0.539 nan 8.250 nan 0.000 0.486 308 L N 1.365 122.608 121.223 0.033 0.000 2.461 308 L HA 0.025 4.358 4.340 -0.011 0.000 0.272 308 L C 0.899 177.780 176.870 0.019 0.000 1.197 308 L CA 0.309 55.170 54.840 0.036 0.000 0.836 308 L CB 0.406 42.505 42.059 0.066 0.000 1.105 308 L HN 0.154 nan 8.230 nan 0.000 0.477 309 Q N 1.824 121.629 119.800 0.008 0.000 2.293 309 Q HA 0.189 4.523 4.340 -0.011 0.000 0.261 309 Q C -0.532 175.458 176.000 -0.016 0.000 0.960 309 Q CA -0.693 55.108 55.803 -0.003 0.000 0.882 309 Q CB 1.409 30.142 28.738 -0.008 0.000 1.275 309 Q HN 0.477 nan 8.270 nan 0.000 0.445 310 D N 0.968 121.360 120.400 -0.015 0.000 2.716 310 D HA -0.156 4.477 4.640 -0.011 0.000 0.239 310 D C -1.268 175.012 176.300 -0.032 0.000 1.125 310 D CA 0.160 54.145 54.000 -0.025 0.000 0.681 310 D CB -0.948 39.827 40.800 -0.042 0.000 1.070 310 D HN 0.569 nan 8.370 nan 0.000 0.432 311 C N 0.523 119.813 119.300 -0.017 0.000 2.593 311 C HA 0.543 4.996 4.460 -0.011 0.000 0.409 311 C C 0.945 175.928 174.990 -0.013 0.000 1.304 311 C CA -0.106 58.897 59.018 -0.024 0.000 2.007 311 C CB 0.730 28.465 27.740 -0.009 0.000 2.614 311 C HN 0.408 nan 8.230 nan 0.000 0.585 312 T N 5.411 119.948 114.554 -0.030 0.000 2.848 312 T HA 0.519 4.862 4.350 -0.011 0.000 0.285 312 T C -0.374 174.340 174.700 0.024 0.000 0.995 312 T CA -0.293 61.820 62.100 0.022 0.000 0.970 312 T CB 1.045 69.901 68.868 -0.019 0.000 0.976 312 T HN 0.535 nan 8.240 nan 0.000 0.441 313 M N 2.845 122.513 119.600 0.114 0.000 2.644 313 M HA 0.661 5.134 4.480 -0.011 0.000 0.316 313 M C -1.318 175.118 176.300 0.227 0.000 1.200 313 M CA -1.133 54.231 55.300 0.107 0.000 0.944 313 M CB 2.036 34.700 32.600 0.107 0.000 1.691 313 M HN 0.347 nan 8.290 nan 0.000 0.471 314 L N 2.281 123.597 121.223 0.155 0.000 2.406 314 L HA 0.684 5.017 4.340 -0.011 0.000 0.272 314 L C -1.552 175.346 176.870 0.046 0.000 0.980 314 L CA -0.485 54.444 54.840 0.149 0.000 0.831 314 L CB 1.910 44.082 42.059 0.189 0.000 1.253 314 L HN 0.470 nan 8.230 nan 0.000 0.406 315 V N 4.397 124.322 119.914 0.017 0.000 2.588 315 V HA 0.581 4.694 4.120 -0.011 0.000 0.304 315 V C -0.553 175.415 176.094 -0.211 0.000 1.042 315 V CA -0.726 61.566 62.300 -0.014 0.000 0.877 315 V CB 1.924 33.828 31.823 0.136 0.000 0.996 315 V HN 0.781 nan 8.190 nan 0.000 0.425 316 N N 3.657 122.190 118.700 -0.278 0.000 2.576 316 N HA 0.470 5.203 4.740 -0.011 0.000 0.269 316 N C 0.623 176.072 175.510 -0.101 0.000 1.058 316 N CA 0.352 53.087 53.050 -0.526 0.000 0.860 316 N CB 2.192 40.168 38.487 -0.851 0.000 1.249 316 N HN 1.046 nan 8.380 nan 0.000 0.525 317 G N 3.387 112.259 108.800 0.121 0.000 2.622 317 G HA2 -0.394 3.559 3.960 -0.011 0.000 0.307 317 G HA3 -0.394 3.559 3.960 -0.011 0.000 0.307 317 G C 0.529 175.308 174.900 -0.201 0.000 1.226 317 G CA 0.928 46.045 45.100 0.029 0.000 0.997 317 G HN 0.675 nan 8.290 nan 0.000 0.551 318 D N 1.242 121.420 120.400 -0.370 0.000 2.340 318 D HA 0.097 4.730 4.640 -0.011 0.000 0.220 318 D C 0.300 176.496 176.300 -0.174 0.000 1.039 318 D CA 0.738 54.368 54.000 -0.617 0.000 0.866 318 D CB -0.128 40.177 40.800 -0.826 0.000 0.913 318 D HN 0.379 nan 8.370 nan 0.000 0.523 319 D N 0.611 120.956 120.400 -0.091 0.000 2.280 319 D HA 0.296 4.929 4.640 -0.011 0.000 0.243 319 D C -0.954 175.343 176.300 -0.005 0.000 1.129 319 D CA -0.500 53.486 54.000 -0.023 0.000 0.848 319 D CB 1.280 42.054 40.800 -0.045 0.000 1.107 319 D HN 0.079 nan 8.370 nan 0.000 0.471 320 L N 4.445 125.704 121.223 0.059 0.000 2.410 320 L HA 0.427 4.760 4.340 -0.011 0.000 0.270 320 L C -1.502 175.373 176.870 0.008 0.000 0.983 320 L CA -0.622 54.258 54.840 0.068 0.000 0.822 320 L CB 1.994 44.160 42.059 0.178 0.000 1.285 320 L HN 0.061 nan 8.230 nan 0.000 0.409 321 V N 5.073 124.952 119.914 -0.059 0.000 2.555 321 V HA 0.677 4.790 4.120 -0.011 0.000 0.302 321 V C -0.564 175.369 176.094 -0.268 0.000 1.038 321 V CA -0.755 61.447 62.300 -0.162 0.000 0.887 321 V CB 1.827 33.592 31.823 -0.097 0.000 0.991 321 V HN 0.523 nan 8.190 nan 0.000 0.434 322 V N 5.729 125.292 119.914 -0.584 0.000 2.487 322 V HA 0.568 4.681 4.120 -0.011 0.000 0.298 322 V C -0.383 175.445 176.094 -0.443 0.000 1.028 322 V CA -0.382 61.554 62.300 -0.607 0.000 0.860 322 V CB 1.832 32.984 31.823 -1.117 0.000 0.991 322 V HN 0.711 nan 8.190 nan 0.000 0.427 323 I N 5.012 125.453 120.570 -0.215 0.000 2.465 323 I HA 0.744 4.907 4.170 -0.011 0.000 0.291 323 I C -0.057 175.982 176.117 -0.129 0.000 1.014 323 I CA -0.343 60.887 61.300 -0.117 0.000 1.093 323 I CB 1.816 39.794 38.000 -0.036 0.000 1.267 323 I HN 0.911 nan 8.210 nan 0.000 0.431 324 C N 2.486 121.706 119.300 -0.132 0.000 3.316 324 C HA 0.552 5.005 4.460 -0.011 0.000 0.360 324 C C -0.809 174.098 174.990 -0.139 0.000 1.560 324 C CA -0.885 58.067 59.018 -0.110 0.000 1.229 324 C CB 1.817 29.529 27.740 -0.048 0.000 1.823 324 C HN 0.645 nan 8.230 nan 0.000 0.440 325 E N 1.718 121.860 120.200 -0.096 0.000 2.289 325 E HA 0.343 4.686 4.350 -0.011 0.000 0.278 325 E C -0.004 176.571 176.600 -0.041 0.000 1.032 325 E CA 0.414 56.760 56.400 -0.090 0.000 0.854 325 E CB 1.749 31.409 29.700 -0.066 0.000 1.046 325 E HN 0.687 nan 8.360 nan 0.000 0.409 326 S N 1.338 117.024 115.700 -0.023 0.000 2.592 326 S HA 0.360 4.823 4.470 -0.011 0.000 0.271 326 S C 0.161 174.774 174.600 0.021 0.000 1.326 326 S CA -0.085 58.146 58.200 0.051 0.000 1.024 326 S CB 0.603 63.882 63.200 0.132 0.000 0.921 326 S HN 0.526 nan 8.310 nan 0.000 0.527 327 A N 2.967 125.808 122.820 0.036 0.000 2.676 327 A HA 0.660 4.973 4.320 -0.011 0.000 0.297 327 A C 0.718 178.308 177.584 0.011 0.000 1.132 327 A CA 0.123 52.168 52.037 0.014 0.000 0.972 327 A CB -0.829 18.179 19.000 0.013 0.000 1.197 327 A HN 1.861 nan 8.150 nan 0.000 0.524 328 G N -1.093 107.710 108.800 0.005 0.000 2.712 328 G HA2 -0.096 3.858 3.960 -0.011 0.000 0.686 328 G HA3 -0.096 3.858 3.960 -0.011 0.000 0.686 328 G C 0.496 175.402 174.900 0.009 0.000 1.321 328 G CA -0.159 44.930 45.100 -0.018 0.000 0.813 328 G HN 0.476 nan 8.290 nan 0.000 0.599 329 T N 0.545 115.083 114.554 -0.027 0.000 2.777 329 T HA -0.091 4.252 4.350 -0.011 0.000 0.266 329 T C 2.437 177.166 174.700 0.048 0.000 1.040 329 T CA 2.273 64.383 62.100 0.016 0.000 1.141 329 T CB -0.210 68.631 68.868 -0.046 0.000 0.868 329 T HN 0.588 nan 8.240 nan 0.000 0.444 330 Q N 0.531 120.341 119.800 0.018 0.000 2.079 330 Q HA -0.082 4.251 4.340 -0.011 0.000 0.200 330 Q C 2.177 178.189 176.000 0.019 0.000 0.974 330 Q CA 1.220 57.033 55.803 0.017 0.000 0.840 330 Q CB -0.043 28.698 28.738 0.005 0.000 0.898 330 Q HN 0.614 nan 8.270 nan 0.000 0.430 331 E N 0.074 120.286 120.200 0.019 0.000 2.442 331 E HA -0.087 4.256 4.350 -0.011 0.000 0.195 331 E C 1.034 177.648 176.600 0.023 0.000 1.030 331 E CA 0.219 56.629 56.400 0.016 0.000 0.869 331 E CB 0.261 29.968 29.700 0.011 0.000 0.857 331 E HN 0.266 nan 8.360 nan 0.000 0.505 332 D N 1.080 121.508 120.400 0.046 0.000 2.117 332 D HA -0.086 4.547 4.640 -0.011 0.000 0.198 332 D C 1.942 178.248 176.300 0.010 0.000 0.982 332 D CA 1.181 55.212 54.000 0.052 0.000 0.828 332 D CB -0.111 40.777 40.800 0.147 0.000 0.967 332 D HN 0.152 nan 8.370 nan 0.000 0.464 333 A N 0.777 123.611 122.820 0.025 0.000 1.930 333 A HA 0.003 4.316 4.320 -0.011 0.000 0.217 333 A C 2.253 179.826 177.584 -0.017 0.000 1.175 333 A CA 1.982 54.017 52.037 -0.002 0.000 0.627 333 A CB -0.574 18.437 19.000 0.019 0.000 0.815 333 A HN 0.224 nan 8.150 nan 0.000 0.443 334 A N -0.187 122.630 122.820 -0.006 0.000 1.930 334 A HA 0.230 4.543 4.320 -0.011 0.000 0.217 334 A C 2.455 180.033 177.584 -0.011 0.000 1.175 334 A CA 1.825 53.858 52.037 -0.007 0.000 0.627 334 A CB -0.868 18.132 19.000 -0.000 0.000 0.815 334 A HN 0.983 nan 8.150 nan 0.000 0.443 335 A N -0.800 122.013 122.820 -0.013 0.000 1.969 335 A HA 0.050 4.364 4.320 -0.011 0.000 0.218 335 A C 2.049 179.618 177.584 -0.026 0.000 1.169 335 A CA 1.589 53.620 52.037 -0.009 0.000 0.635 335 A CB -0.453 18.544 19.000 -0.005 0.000 0.810 335 A HN 0.532 nan 8.150 nan 0.000 0.445 336 L N -0.173 120.990 121.223 -0.100 0.000 2.109 336 L HA -0.000 4.333 4.340 -0.011 0.000 0.207 336 L C 2.336 179.172 176.870 -0.057 0.000 1.086 336 L CA 1.563 56.274 54.840 -0.216 0.000 0.760 336 L CB -0.629 41.216 42.059 -0.356 0.000 0.910 336 L HN 0.328 nan 8.230 nan 0.000 0.437 337 R N -0.835 119.648 120.500 -0.029 0.000 2.115 337 R HA -0.060 4.274 4.340 -0.011 0.000 0.230 337 R C 2.191 178.497 176.300 0.011 0.000 1.111 337 R CA 1.131 57.233 56.100 0.003 0.000 0.976 337 R CB -0.476 29.820 30.300 -0.007 0.000 0.870 337 R HN 0.465 nan 8.270 nan 0.000 0.445 338 A N 0.605 123.431 122.820 0.010 0.000 1.930 338 A HA -0.161 4.153 4.320 -0.011 0.000 0.217 338 A C 1.903 179.479 177.584 -0.012 0.000 1.175 338 A CA 0.848 52.881 52.037 -0.006 0.000 0.627 338 A CB -0.516 18.484 19.000 -0.000 0.000 0.815 338 A HN 0.365 nan 8.150 nan 0.000 0.443 339 F N 1.369 121.248 119.950 -0.120 0.000 2.102 339 F HA -0.143 4.371 4.527 -0.022 0.000 0.298 339 F C 2.387 178.096 175.800 -0.152 0.000 1.105 339 F CA 2.296 60.213 58.000 -0.137 0.000 1.239 339 F CB -0.578 38.327 39.000 -0.158 0.000 0.991 339 F HN 0.188 nan 8.300 nan 0.000 0.474 340 T N 0.063 114.674 114.554 0.095 0.000 2.821 340 T HA -0.173 4.170 4.350 -0.011 0.000 0.267 340 T C 1.670 176.332 174.700 -0.063 0.000 1.046 340 T CA 1.714 63.868 62.100 0.090 0.000 1.139 340 T CB -0.316 68.689 68.868 0.229 0.000 0.871 340 T HN 0.386 nan 8.240 nan 0.000 0.454 341 E N 1.044 121.190 120.200 -0.091 0.000 2.110 341 E HA -0.029 4.314 4.350 -0.011 0.000 0.193 341 E C 2.519 178.969 176.600 -0.249 0.000 0.988 341 E CA 0.972 57.296 56.400 -0.127 0.000 0.804 341 E CB -0.196 29.447 29.700 -0.094 0.000 0.745 341 E HN 0.478 nan 8.360 nan 0.000 0.458 342 A N 1.156 123.758 122.820 -0.362 0.000 1.873 342 A HA -0.175 4.138 4.320 -0.011 0.000 0.215 342 A C 2.149 179.246 177.584 -0.811 0.000 1.186 342 A CA 1.191 52.850 52.037 -0.631 0.000 0.616 342 A CB -0.310 18.335 19.000 -0.592 0.000 0.823 342 A HN 0.109 nan 8.150 nan 0.000 0.442 343 M N -0.044 119.191 119.600 -0.608 0.000 2.108 343 M HA -0.130 4.343 4.480 -0.011 0.000 0.261 343 M C 2.157 178.354 176.300 -0.171 0.000 1.066 343 M CA 2.112 57.189 55.300 -0.372 0.000 1.107 343 M CB -2.008 30.304 32.600 -0.481 0.000 1.356 343 M HN 0.463 nan 8.290 nan 0.000 0.406 344 T N -0.150 114.312 114.554 -0.154 0.000 2.746 344 T HA -0.114 4.229 4.350 -0.011 0.000 0.267 344 T C 2.006 176.644 174.700 -0.104 0.000 1.039 344 T CA 1.075 63.130 62.100 -0.074 0.000 1.142 344 T CB -0.204 68.631 68.868 -0.055 0.000 0.866 344 T HN 0.373 nan 8.240 nan 0.000 0.444 345 R N -0.008 120.365 120.500 -0.212 0.000 2.096 345 R HA -0.067 4.266 4.340 -0.011 0.000 0.235 345 R C 1.680 177.945 176.300 -0.058 0.000 1.127 345 R CA 1.163 57.152 56.100 -0.185 0.000 0.968 345 R CB -0.266 29.856 30.300 -0.296 0.000 0.861 345 R HN 0.422 nan 8.270 nan 0.000 0.440 346 Y N 0.138 120.380 120.300 -0.097 0.000 2.553 346 Y HA 0.075 4.624 4.550 -0.001 0.000 0.303 346 Y C 0.776 176.626 175.900 -0.083 0.000 1.194 346 Y CA -0.207 57.827 58.100 -0.111 0.000 1.305 346 Y CB -0.415 38.001 38.460 -0.073 0.000 1.045 346 Y HN -0.042 nan 8.280 nan 0.000 0.514 347 S N 0.078 115.818 115.700 0.067 0.000 3.829 347 S HA -0.036 4.427 4.470 -0.011 0.000 0.461 347 S C -0.068 174.547 174.600 0.026 0.000 0.849 347 S CA 0.470 58.692 58.200 0.036 0.000 1.323 347 S CB -1.381 61.831 63.200 0.020 0.000 0.872 347 S HN 0.846 nan 8.310 nan 0.000 0.613 348 A N 2.481 125.334 122.820 0.055 0.000 3.426 348 A HA 0.531 4.844 4.320 -0.011 0.000 0.222 348 A C -2.488 175.216 177.584 0.199 0.000 1.090 348 A CA -0.372 51.732 52.037 0.113 0.000 1.026 348 A CB 0.767 19.862 19.000 0.159 0.000 1.342 348 A HN 0.470 nan 8.150 nan 0.000 0.695 349 P HA 0.360 nan 4.420 nan 0.000 0.272 349 P C -2.922 174.438 177.300 0.100 0.000 1.230 349 P CA -0.997 62.164 63.100 0.101 0.000 0.788 349 P CB 0.466 32.160 31.700 -0.010 0.000 0.949 350 P HA 0.145 nan 4.420 nan 0.000 0.284 350 P C 0.715 177.949 177.300 -0.110 0.000 1.258 350 P CA -0.084 62.917 63.100 -0.164 0.000 0.824 350 P CB 1.065 32.624 31.700 -0.235 0.000 1.038 351 G N 2.033 110.760 108.800 -0.122 0.000 2.699 351 G HA2 -0.033 3.920 3.960 -0.011 0.000 0.214 351 G HA3 -0.033 3.920 3.960 -0.011 0.000 0.214 351 G C -0.043 174.811 174.900 -0.077 0.000 1.350 351 G CA 0.221 45.278 45.100 -0.071 0.000 0.873 351 G HN 0.499 nan 8.290 nan 0.000 0.570 352 D N 1.978 122.329 120.400 -0.082 0.000 2.304 352 D HA 0.321 4.954 4.640 -0.011 0.000 0.250 352 D C -2.347 173.905 176.300 -0.081 0.000 1.107 352 D CA -0.941 53.021 54.000 -0.063 0.000 0.885 352 D CB 1.401 42.175 40.800 -0.043 0.000 1.192 352 D HN -0.006 nan 8.370 nan 0.000 0.436 353 P HA 0.116 nan 4.420 nan 0.000 0.268 353 P C -2.342 174.945 177.300 -0.021 0.000 1.204 353 P CA -0.913 62.168 63.100 -0.032 0.000 0.768 353 P CB -0.171 31.520 31.700 -0.014 0.000 0.842 354 P HA 0.096 nan 4.420 nan 0.000 0.272 354 P C -0.824 176.464 177.300 -0.019 0.000 1.223 354 P CA 0.045 63.162 63.100 0.029 0.000 0.784 354 P CB 0.674 32.423 31.700 0.082 0.000 0.923 355 Q N 1.874 121.680 119.800 0.010 0.000 2.340 355 Q HA 0.448 4.781 4.340 -0.011 0.000 0.268 355 Q C -2.396 173.596 176.000 -0.012 0.000 1.031 355 Q CA -2.194 53.605 55.803 -0.007 0.000 0.804 355 Q CB 1.315 30.060 28.738 0.011 0.000 1.286 355 Q HN 0.340 nan 8.270 nan 0.000 0.448 356 P HA 0.226 nan 4.420 nan 0.000 0.271 356 P C -0.600 176.557 177.300 -0.237 0.000 1.218 356 P CA -0.133 62.883 63.100 -0.141 0.000 0.780 356 P CB 0.726 32.343 31.700 -0.137 0.000 0.901 357 E N 0.720 120.677 120.200 -0.404 0.000 2.290 357 E HA 0.350 4.693 4.350 -0.011 0.000 0.274 357 E C -1.255 175.122 176.600 -0.372 0.000 0.889 357 E CA -0.404 55.830 56.400 -0.277 0.000 0.760 357 E CB 0.892 30.550 29.700 -0.071 0.000 1.206 357 E HN 0.341 nan 8.360 nan 0.000 0.419 358 Y N 0.991 121.423 120.300 0.221 0.000 2.612 358 Y HA 0.348 4.891 4.550 -0.012 0.000 0.250 358 Y C -0.015 176.104 175.900 0.365 0.000 1.175 358 Y CA -0.547 57.742 58.100 0.316 0.000 1.205 358 Y CB 1.108 39.668 38.460 0.166 0.000 1.201 358 Y HN 0.297 nan 8.280 nan 0.000 0.532 359 D N 0.214 120.746 120.400 0.220 0.000 2.696 359 D HA 0.132 4.765 4.640 -0.011 0.000 0.251 359 D C 0.409 176.461 176.300 -0.414 0.000 1.188 359 D CA -0.404 53.584 54.000 -0.020 0.000 0.876 359 D CB 2.006 42.811 40.800 0.008 0.000 1.334 359 D HN 0.078 nan 8.370 nan 0.000 0.540 360 L N 4.095 124.761 121.223 -0.928 0.000 2.083 360 L HA -0.020 4.313 4.340 -0.011 0.000 0.209 360 L C 1.637 178.189 176.870 -0.530 0.000 1.083 360 L CA 1.892 56.051 54.840 -1.135 0.000 0.752 360 L CB -0.322 40.871 42.059 -1.444 0.000 0.899 360 L HN 0.537 nan 8.230 nan 0.000 0.433 361 E N -0.968 119.021 120.200 -0.352 0.000 2.338 361 E HA -0.189 4.154 4.350 -0.011 0.000 0.197 361 E C 1.833 178.341 176.600 -0.153 0.000 1.007 361 E CA 0.648 56.924 56.400 -0.208 0.000 0.849 361 E CB -0.095 29.525 29.700 -0.133 0.000 0.774 361 E HN 0.353 nan 8.360 nan 0.000 0.506 362 L N 0.469 121.600 121.223 -0.152 0.000 2.446 362 L HA 0.086 4.420 4.340 -0.011 0.000 0.219 362 L C 0.818 177.636 176.870 -0.085 0.000 1.116 362 L CA 0.589 55.375 54.840 -0.090 0.000 0.844 362 L CB 0.080 42.107 42.059 -0.053 0.000 0.970 362 L HN 0.029 nan 8.230 nan 0.000 0.457 363 I N -0.470 120.023 120.570 -0.129 0.000 2.441 363 I HA 0.096 4.259 4.170 -0.011 0.000 0.287 363 I C 0.116 176.187 176.117 -0.078 0.000 1.049 363 I CA 0.137 61.379 61.300 -0.097 0.000 1.381 363 I CB 0.769 38.689 38.000 -0.133 0.000 1.409 363 I HN -0.063 nan 8.210 nan 0.000 0.523 364 T N 4.998 119.528 114.554 -0.039 0.000 2.779 364 T HA 0.515 4.858 4.350 -0.011 0.000 0.280 364 T C -0.420 174.276 174.700 -0.007 0.000 0.987 364 T CA -0.648 61.441 62.100 -0.019 0.000 0.966 364 T CB 1.190 70.055 68.868 -0.005 0.000 0.933 364 T HN 0.742 nan 8.240 nan 0.000 0.442 365 S N 0.596 116.295 115.700 -0.001 0.000 2.536 365 S HA 0.419 4.882 4.470 -0.011 0.000 0.271 365 S C -0.007 174.606 174.600 0.023 0.000 1.134 365 S CA -0.867 57.334 58.200 0.002 0.000 0.897 365 S CB 0.540 63.725 63.200 -0.024 0.000 1.094 365 S HN 0.935 nan 8.310 nan 0.000 0.473 366 C N 2.186 121.499 119.300 0.022 0.000 3.744 366 C HA -0.154 4.299 4.460 -0.011 0.000 0.290 366 C C 1.499 176.558 174.990 0.116 0.000 1.385 366 C CA 0.758 59.808 59.018 0.054 0.000 2.099 366 C CB -3.329 24.426 27.740 0.026 0.000 1.359 366 C HN 1.650 nan 8.230 nan 0.000 0.629 367 S N -2.333 113.422 115.700 0.092 0.000 2.981 367 S HA -0.206 4.257 4.470 -0.011 0.000 0.274 367 S C 0.312 174.974 174.600 0.103 0.000 1.297 367 S CA 1.454 59.711 58.200 0.095 0.000 1.266 367 S CB -0.896 62.375 63.200 0.118 0.000 1.542 367 S HN 1.049 nan 8.310 nan 0.000 0.674 368 S N 2.208 117.978 115.700 0.118 0.000 2.566 368 S HA 0.731 5.194 4.470 -0.011 0.000 0.298 368 S C -0.317 174.317 174.600 0.056 0.000 1.083 368 S CA -0.945 57.344 58.200 0.148 0.000 0.978 368 S CB 1.671 65.027 63.200 0.260 0.000 1.073 368 S HN 0.561 nan 8.310 nan 0.000 0.491 369 N N -0.364 118.354 118.700 0.031 0.000 2.321 369 N HA 0.458 5.191 4.740 -0.011 0.000 0.290 369 N C -1.255 174.197 175.510 -0.097 0.000 1.212 369 N CA -0.658 52.364 53.050 -0.047 0.000 0.767 369 N CB 0.975 39.425 38.487 -0.062 0.000 1.494 369 N HN 0.309 nan 8.380 nan 0.000 0.479 370 V N 0.471 120.295 119.914 -0.150 0.000 2.614 370 V HA 0.333 4.446 4.120 -0.011 0.000 0.291 370 V C 0.573 176.528 176.094 -0.233 0.000 1.049 370 V CA 0.130 62.314 62.300 -0.193 0.000 1.038 370 V CB 0.752 32.457 31.823 -0.196 0.000 0.980 370 V HN 0.859 nan 8.190 nan 0.000 0.481 371 S N 3.245 118.704 115.700 -0.401 0.000 2.685 371 S HA 0.838 5.302 4.470 -0.011 0.000 0.282 371 S C -1.217 173.213 174.600 -0.284 0.000 1.159 371 S CA -0.523 57.449 58.200 -0.381 0.000 0.833 371 S CB 2.112 65.026 63.200 -0.476 0.000 1.151 371 S HN 0.424 nan 8.310 nan 0.000 0.485 372 V N 1.450 121.333 119.914 -0.050 0.000 2.656 372 V HA 0.934 5.047 4.120 -0.011 0.000 0.307 372 V C 0.169 176.264 176.094 0.002 0.000 1.051 372 V CA -0.275 61.975 62.300 -0.082 0.000 0.893 372 V CB 1.070 32.722 31.823 -0.284 0.000 0.999 372 V HN 1.110 nan 8.190 nan 0.000 0.426 373 A N 2.985 125.692 122.820 -0.187 0.000 2.504 373 A HA 0.966 5.279 4.320 -0.011 0.000 0.285 373 A C -1.459 175.817 177.584 -0.513 0.000 1.261 373 A CA -0.555 51.248 52.037 -0.391 0.000 0.741 373 A CB 1.620 20.128 19.000 -0.819 0.000 1.327 373 A HN 0.913 nan 8.150 nan 0.000 0.441 374 H N -0.108 118.651 119.070 -0.518 0.000 2.572 374 H HA 0.473 5.023 4.556 -0.011 0.000 0.359 374 H C -0.635 174.481 175.328 -0.354 0.000 1.134 374 H CA -0.449 55.335 56.048 -0.439 0.000 1.187 374 H CB 1.293 30.758 29.762 -0.495 0.000 1.597 374 H HN 0.670 nan 8.280 nan 0.000 0.524 375 D N 0.742 121.110 120.400 -0.052 0.000 2.393 375 D HA 0.103 4.736 4.640 -0.011 0.000 0.246 375 D C 1.167 177.598 176.300 0.218 0.000 1.275 375 D CA 0.362 54.391 54.000 0.049 0.000 0.979 375 D CB 1.071 41.882 40.800 0.018 0.000 1.101 375 D HN 0.624 nan 8.370 nan 0.000 0.505 376 A N 0.129 123.048 122.820 0.164 0.000 1.972 376 A HA -0.145 4.168 4.320 -0.011 0.000 0.219 376 A C 1.901 179.549 177.584 0.108 0.000 1.169 376 A CA 2.070 54.179 52.037 0.120 0.000 0.635 376 A CB -0.495 18.533 19.000 0.048 0.000 0.810 376 A HN 0.499 nan 8.150 nan 0.000 0.446 377 S N -2.191 113.562 115.700 0.088 0.000 2.593 377 S HA 0.406 4.869 4.470 -0.011 0.000 0.217 377 S C 1.373 176.020 174.600 0.079 0.000 0.966 377 S CA 0.905 59.144 58.200 0.065 0.000 0.914 377 S CB -0.038 63.188 63.200 0.042 0.000 0.776 377 S HN 1.808 nan 8.310 nan 0.000 0.523 378 G N 1.317 110.190 108.800 0.122 0.000 2.213 378 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.236 378 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.236 378 G C 0.035 175.010 174.900 0.125 0.000 0.991 378 G CA 0.111 45.286 45.100 0.127 0.000 0.629 378 G HN 0.633 nan 8.290 nan 0.000 0.517 379 K N 1.228 121.656 120.400 0.046 0.000 2.326 379 K HA 0.377 4.690 4.320 -0.011 0.000 0.275 379 K C 0.810 177.314 176.600 -0.160 0.000 1.018 379 K CA -0.644 55.629 56.287 -0.022 0.000 0.962 379 K CB 0.258 32.744 32.500 -0.023 0.000 0.953 379 K HN 0.314 nan 8.250 nan 0.000 0.475 380 R N 1.644 121.966 120.500 -0.296 0.000 2.537 380 R HA 0.028 4.361 4.340 -0.011 0.000 0.281 380 R C -0.637 175.406 176.300 -0.428 0.000 0.988 380 R CA -0.054 55.704 56.100 -0.570 0.000 1.077 380 R CB 0.456 30.418 30.300 -0.563 0.000 0.932 380 R HN 0.254 nan 8.270 nan 0.000 0.409 381 V N 5.089 124.729 119.914 -0.457 0.000 2.487 381 V HA 0.245 4.358 4.120 -0.011 0.000 0.298 381 V C -0.847 175.097 176.094 -0.249 0.000 1.028 381 V CA -0.850 61.293 62.300 -0.261 0.000 0.860 381 V CB 1.244 32.963 31.823 -0.174 0.000 0.991 381 V HN 0.559 nan 8.190 nan 0.000 0.427 382 Y N 5.267 125.563 120.300 -0.006 0.000 2.310 382 Y HA 0.656 5.199 4.550 -0.011 0.000 0.326 382 Y C 0.014 175.993 175.900 0.130 0.000 1.151 382 Y CA -0.232 57.881 58.100 0.021 0.000 1.195 382 Y CB 1.201 39.627 38.460 -0.056 0.000 1.210 382 Y HN 0.731 nan 8.280 nan 0.000 0.483 383 Y N -0.499 119.858 120.300 0.095 0.000 2.638 383 Y HA 0.724 5.268 4.550 -0.010 0.000 0.335 383 Y C -2.170 173.781 175.900 0.085 0.000 1.155 383 Y CA -2.142 55.994 58.100 0.061 0.000 1.046 383 Y CB 0.740 39.208 38.460 0.012 0.000 1.303 383 Y HN 0.418 nan 8.280 nan 0.000 0.460 384 L N 2.430 123.710 121.223 0.094 0.000 2.307 384 L HA 0.720 5.054 4.340 -0.011 0.000 0.282 384 L C 0.202 177.240 176.870 0.280 0.000 1.051 384 L CA -0.415 54.468 54.840 0.071 0.000 0.804 384 L CB 1.840 43.968 42.059 0.116 0.000 1.197 384 L HN 0.975 nan 8.230 nan 0.000 0.431 385 T N 2.613 117.296 114.554 0.214 0.000 2.804 385 T HA 0.804 5.147 4.350 -0.011 0.000 0.290 385 T C -1.136 173.708 174.700 0.239 0.000 1.099 385 T CA -0.666 61.650 62.100 0.359 0.000 1.011 385 T CB 1.701 70.748 68.868 0.297 0.000 1.291 385 T HN 0.785 nan 8.240 nan 0.000 0.523 386 R N 0.593 121.181 120.500 0.146 0.000 2.752 386 R HA 0.487 4.820 4.340 -0.011 0.000 0.271 386 R C -1.286 174.902 176.300 -0.186 0.000 1.026 386 R CA -1.011 55.058 56.100 -0.052 0.000 0.901 386 R CB 0.567 30.749 30.300 -0.195 0.000 1.243 386 R HN 0.537 nan 8.270 nan 0.000 0.463 387 D N 2.024 122.296 120.400 -0.213 0.000 2.472 387 D HA 0.024 4.657 4.640 -0.011 0.000 0.248 387 D C -1.307 174.655 176.300 -0.563 0.000 1.174 387 D CA -1.094 52.728 54.000 -0.297 0.000 0.883 387 D CB 1.191 41.886 40.800 -0.175 0.000 1.149 387 D HN 0.341 nan 8.370 nan 0.000 0.488 388 P HA -0.013 nan 4.420 nan 0.000 0.245 388 P C 1.103 178.061 177.300 -0.570 0.000 1.212 388 P CA 0.184 62.593 63.100 -1.152 0.000 0.774 388 P CB 0.322 31.238 31.700 -1.307 0.000 0.999 389 T N -0.236 114.110 114.554 -0.346 0.000 2.674 389 T HA -0.112 4.232 4.350 -0.011 0.000 0.265 389 T C 1.776 176.393 174.700 -0.139 0.000 1.039 389 T CA 2.266 64.258 62.100 -0.181 0.000 1.150 389 T CB -1.027 67.781 68.868 -0.099 0.000 0.864 389 T HN 0.198 nan 8.240 nan 0.000 0.427 390 T N 2.274 116.747 114.554 -0.134 0.000 2.701 390 T HA -0.050 4.293 4.350 -0.011 0.000 0.263 390 T C -0.513 174.114 174.700 -0.122 0.000 1.040 390 T CA 1.159 63.197 62.100 -0.103 0.000 1.147 390 T CB -1.334 67.498 68.868 -0.060 0.000 0.865 390 T HN 0.304 nan 8.240 nan 0.000 0.426 391 P HA -0.076 nan 4.420 nan 0.000 0.218 391 P C 1.478 178.777 177.300 -0.000 0.000 1.154 391 P CA 1.086 64.142 63.100 -0.073 0.000 0.872 391 P CB -0.192 31.379 31.700 -0.216 0.000 0.790 392 L N -1.845 119.333 121.223 -0.074 0.000 2.131 392 L HA -0.067 4.266 4.340 -0.011 0.000 0.206 392 L C 2.462 179.352 176.870 0.034 0.000 1.087 392 L CA 1.259 56.092 54.840 -0.012 0.000 0.767 392 L CB -1.114 40.901 42.059 -0.074 0.000 0.917 392 L HN -0.052 nan 8.230 nan 0.000 0.441 393 A N 0.442 123.269 122.820 0.011 0.000 1.908 393 A HA -0.226 4.088 4.320 -0.011 0.000 0.218 393 A C 2.372 180.012 177.584 0.093 0.000 1.181 393 A CA 1.604 53.669 52.037 0.047 0.000 0.627 393 A CB -0.471 18.526 19.000 -0.004 0.000 0.818 393 A HN 0.309 nan 8.150 nan 0.000 0.445 394 R N -0.728 119.799 120.500 0.044 0.000 2.115 394 R HA -0.004 4.329 4.340 -0.011 0.000 0.230 394 R C 2.440 178.894 176.300 0.258 0.000 1.111 394 R CA 1.023 57.174 56.100 0.084 0.000 0.976 394 R CB -0.387 29.906 30.300 -0.012 0.000 0.870 394 R HN 0.523 nan 8.270 nan 0.000 0.445 395 A N 1.145 124.133 122.820 0.280 0.000 1.898 395 A HA -0.094 4.219 4.320 -0.011 0.000 0.216 395 A C 2.340 180.139 177.584 0.359 0.000 1.181 395 A CA 1.603 53.904 52.037 0.441 0.000 0.620 395 A CB -0.583 18.688 19.000 0.451 0.000 0.819 395 A HN 0.382 nan 8.150 nan 0.000 0.442 396 A N -1.236 121.715 122.820 0.217 0.000 1.902 396 A HA -0.189 4.124 4.320 -0.011 0.000 0.217 396 A C 2.115 179.841 177.584 0.237 0.000 1.181 396 A CA 1.396 53.532 52.037 0.166 0.000 0.623 396 A CB -0.888 18.192 19.000 0.134 0.000 0.818 396 A HN 0.842 nan 8.150 nan 0.000 0.443 397 W N 0.977 122.335 121.300 0.098 0.000 2.355 397 W HA -0.158 4.497 4.660 -0.010 0.000 0.309 397 W C 1.631 178.223 176.519 0.122 0.000 1.206 397 W CA 1.966 59.364 57.345 0.088 0.000 1.284 397 W CB -0.298 29.191 29.460 0.047 0.000 1.145 397 W HN 0.539 nan 8.180 nan 0.000 0.502 398 E N -0.669 119.799 120.200 0.446 0.000 2.338 398 E HA -0.135 4.208 4.350 -0.011 0.000 0.197 398 E C 1.994 178.783 176.600 0.314 0.000 1.007 398 E CA 1.586 58.217 56.400 0.385 0.000 0.849 398 E CB -0.077 29.914 29.700 0.485 0.000 0.774 398 E HN 0.121 nan 8.360 nan 0.000 0.506 399 T N 0.261 114.981 114.554 0.277 0.000 2.809 399 T HA -0.033 4.310 4.350 -0.011 0.000 0.260 399 T C 1.964 176.710 174.700 0.076 0.000 1.039 399 T CA 1.058 63.271 62.100 0.188 0.000 1.141 399 T CB -0.034 68.944 68.868 0.182 0.000 0.869 399 T HN 0.223 nan 8.240 nan 0.000 0.437 400 A N 1.184 124.006 122.820 0.002 0.000 2.016 400 A HA 0.188 4.501 4.320 -0.011 0.000 0.217 400 A C 1.189 178.681 177.584 -0.154 0.000 1.162 400 A CA 0.556 52.534 52.037 -0.098 0.000 0.662 400 A CB 0.058 18.956 19.000 -0.170 0.000 0.812 400 A HN 0.350 nan 8.150 nan 0.000 0.450 401 R N -1.153 119.233 120.500 -0.190 0.000 2.686 401 R HA 0.378 4.711 4.340 -0.011 0.000 0.283 401 R C -1.180 175.135 176.300 0.025 0.000 0.978 401 R CA -0.801 55.199 56.100 -0.166 0.000 0.897 401 R CB 1.230 31.261 30.300 -0.449 0.000 1.192 401 R HN 0.469 nan 8.270 nan 0.000 0.457 402 H N 1.374 120.449 119.070 0.008 0.000 2.848 402 H HA 0.142 4.691 4.556 -0.011 0.000 0.317 402 H C -0.549 174.838 175.328 0.097 0.000 1.046 402 H CA 0.495 56.579 56.048 0.061 0.000 1.470 402 H CB 0.731 30.514 29.762 0.035 0.000 1.483 402 H HN 0.636 nan 8.280 nan 0.000 0.548 403 T N 3.046 117.315 114.554 -0.476 0.000 2.907 403 T HA 0.311 4.654 4.350 -0.011 0.000 0.292 403 T C -1.947 172.473 174.700 -0.466 0.000 1.043 403 T CA -1.724 60.193 62.100 -0.305 0.000 1.003 403 T CB 1.873 70.745 68.868 0.007 0.000 1.084 403 T HN 0.454 nan 8.240 nan 0.000 0.483 404 P HA 0.119 nan 4.420 nan 0.000 0.215 404 P C 0.356 177.619 177.300 -0.062 0.000 1.157 404 P CA 0.643 63.652 63.100 -0.151 0.000 0.859 404 P CB 0.127 31.774 31.700 -0.089 0.000 0.786 405 I N 0.889 121.424 120.570 -0.058 0.000 2.437 405 I HA 0.179 4.342 4.170 -0.011 0.000 0.298 405 I C 0.318 176.386 176.117 -0.082 0.000 0.984 405 I CA -0.724 60.541 61.300 -0.058 0.000 1.214 405 I CB 1.051 39.022 38.000 -0.048 0.000 1.365 405 I HN -0.079 nan 8.210 nan 0.000 0.469 406 N N 4.278 122.878 118.700 -0.168 0.000 2.817 406 N HA 0.052 4.785 4.740 -0.011 0.000 0.234 406 N C 1.196 176.468 175.510 -0.396 0.000 1.066 406 N CA -0.042 52.818 53.050 -0.316 0.000 0.926 406 N CB 1.250 39.362 38.487 -0.625 0.000 1.176 406 N HN 0.613 nan 8.380 nan 0.000 0.506 407 S N 1.601 117.211 115.700 -0.151 0.000 2.400 407 S HA -0.146 4.317 4.470 -0.011 0.000 0.232 407 S C 1.856 176.432 174.600 -0.039 0.000 1.025 407 S CA 0.400 58.559 58.200 -0.070 0.000 0.993 407 S CB -0.485 62.722 63.200 0.012 0.000 0.808 407 S HN 0.788 nan 8.310 nan 0.000 0.478 408 W N 1.144 122.404 121.300 -0.066 0.000 2.350 408 W HA -0.050 4.603 4.660 -0.012 0.000 0.289 408 W C 1.677 178.128 176.519 -0.113 0.000 1.215 408 W CA 0.538 57.814 57.345 -0.115 0.000 1.236 408 W CB -0.927 28.261 29.460 -0.452 0.000 1.130 408 W HN 0.374 nan 8.180 nan 0.000 0.541 409 L N 2.709 123.372 121.223 -0.934 0.000 2.095 409 L HA 0.232 4.565 4.340 -0.011 0.000 0.204 409 L C 2.656 179.349 176.870 -0.295 0.000 1.080 409 L CA 2.624 56.946 54.840 -0.863 0.000 0.759 409 L CB -1.324 39.981 42.059 -1.257 0.000 0.914 409 L HN 0.029 nan 8.230 nan 0.000 0.439 410 G N -0.686 107.976 108.800 -0.231 0.000 2.432 410 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.219 410 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.219 410 G C 1.463 176.403 174.900 0.066 0.000 1.135 410 G CA 0.656 45.708 45.100 -0.080 0.000 0.767 410 G HN 0.409 nan 8.290 nan 0.000 0.550 411 N N 0.579 119.372 118.700 0.156 0.000 2.142 411 N HA -0.008 4.725 4.740 -0.011 0.000 0.186 411 N C 2.267 177.959 175.510 0.304 0.000 1.023 411 N CA 0.613 53.885 53.050 0.369 0.000 0.852 411 N CB -0.168 38.588 38.487 0.448 0.000 0.998 411 N HN 0.321 nan 8.380 nan 0.000 0.424 412 I N 1.112 121.812 120.570 0.216 0.000 2.127 412 I HA -0.260 3.903 4.170 -0.011 0.000 0.241 412 I C 2.087 178.269 176.117 0.107 0.000 1.075 412 I CA 0.987 62.382 61.300 0.159 0.000 1.334 412 I CB -0.209 37.940 38.000 0.247 0.000 1.040 412 I HN 0.046 nan 8.210 nan 0.000 0.405 413 I N -0.089 120.547 120.570 0.110 0.000 2.163 413 I HA -0.329 3.834 4.170 -0.011 0.000 0.243 413 I C 2.434 178.664 176.117 0.189 0.000 1.085 413 I CA 1.412 62.795 61.300 0.138 0.000 1.347 413 I CB -0.210 37.847 38.000 0.094 0.000 1.044 413 I HN 0.257 nan 8.210 nan 0.000 0.408 414 M N -1.166 118.481 119.600 0.079 0.000 2.388 414 M HA -0.049 4.424 4.480 -0.011 0.000 0.265 414 M C 0.856 176.998 176.300 -0.262 0.000 1.088 414 M CA 1.441 56.693 55.300 -0.079 0.000 1.134 414 M CB -0.464 31.999 32.600 -0.228 0.000 1.384 414 M HN 0.192 nan 8.290 nan 0.000 0.447 415 Y N -0.644 119.677 120.300 0.035 0.000 2.720 415 Y HA 0.472 5.015 4.550 -0.012 0.000 0.268 415 Y C 1.781 177.423 175.900 -0.430 0.000 1.142 415 Y CA -0.327 57.669 58.100 -0.172 0.000 1.193 415 Y CB -0.762 37.554 38.460 -0.240 0.000 1.176 415 Y HN 0.144 nan 8.280 nan 0.000 0.542 416 A N 1.003 123.600 122.820 -0.372 0.000 1.948 416 A HA -0.170 4.143 4.320 -0.011 0.000 0.220 416 A C -0.404 176.873 177.584 -0.511 0.000 1.177 416 A CA 1.733 53.505 52.037 -0.441 0.000 0.636 416 A CB -1.364 17.378 19.000 -0.430 0.000 0.815 416 A HN 0.286 nan 8.150 nan 0.000 0.449 417 P HA 0.017 nan 4.420 nan 0.000 0.233 417 P C 0.702 177.731 177.300 -0.451 0.000 1.167 417 P CA 1.213 64.018 63.100 -0.491 0.000 0.770 417 P CB -0.467 30.950 31.700 -0.471 0.000 0.837 418 T N -2.609 111.686 114.554 -0.431 0.000 2.856 418 T HA 0.077 4.420 4.350 -0.011 0.000 0.306 418 T C 1.172 175.497 174.700 -0.625 0.000 1.062 418 T CA -0.575 61.253 62.100 -0.454 0.000 1.083 418 T CB 0.430 68.799 68.868 -0.831 0.000 0.984 418 T HN -0.209 nan 8.240 nan 0.000 0.542 419 L N 1.403 122.207 121.223 -0.700 0.000 2.012 419 L HA 0.009 4.343 4.340 -0.011 0.000 0.210 419 L C 2.492 179.064 176.870 -0.496 0.000 1.073 419 L CA 1.778 56.144 54.840 -0.789 0.000 0.748 419 L CB -0.857 40.737 42.059 -0.775 0.000 0.891 419 L HN 0.926 nan 8.230 nan 0.000 0.431 420 W N -1.196 119.913 121.300 -0.319 0.000 2.418 420 W HA 0.071 4.724 4.660 -0.011 0.000 0.292 420 W C 2.053 178.437 176.519 -0.225 0.000 1.213 420 W CA 0.751 57.934 57.345 -0.270 0.000 1.283 420 W CB -1.414 27.927 29.460 -0.198 0.000 1.119 420 W HN 0.278 nan 8.180 nan 0.000 0.542 421 A N 1.999 124.412 122.820 -0.678 0.000 1.902 421 A HA -0.173 4.141 4.320 -0.011 0.000 0.217 421 A C 2.258 179.696 177.584 -0.243 0.000 1.181 421 A CA 2.053 53.823 52.037 -0.444 0.000 0.623 421 A CB -0.811 17.783 19.000 -0.676 0.000 0.818 421 A HN 0.323 nan 8.150 nan 0.000 0.443 422 R N -1.227 119.044 120.500 -0.382 0.000 2.062 422 R HA 0.084 4.417 4.340 -0.011 0.000 0.229 422 R C 2.283 178.367 176.300 -0.361 0.000 1.128 422 R CA 1.613 57.496 56.100 -0.360 0.000 0.960 422 R CB -0.308 29.645 30.300 -0.579 0.000 0.855 422 R HN 0.502 nan 8.270 nan 0.000 0.432 423 M N -0.283 118.952 119.600 -0.608 0.000 2.287 423 M HA 0.010 4.483 4.480 -0.011 0.000 0.266 423 M C 1.927 178.086 176.300 -0.235 0.000 1.079 423 M CA 1.413 56.360 55.300 -0.589 0.000 1.146 423 M CB 0.161 32.343 32.600 -0.696 0.000 1.374 423 M HN 0.118 nan 8.290 nan 0.000 0.435 424 I N -0.646 119.669 120.570 -0.426 0.000 2.900 424 I HA -0.107 4.056 4.170 -0.011 0.000 0.251 424 I C 2.090 177.992 176.117 -0.359 0.000 1.102 424 I CA 0.426 61.211 61.300 -0.859 0.000 1.457 424 I CB -0.227 37.260 38.000 -0.855 0.000 1.285 424 I HN 0.133 nan 8.210 nan 0.000 0.459 425 L N 0.251 121.464 121.223 -0.017 0.000 2.027 425 L HA -0.179 4.154 4.340 -0.011 0.000 0.206 425 L C 2.677 179.826 176.870 0.465 0.000 1.074 425 L CA 1.588 56.611 54.840 0.305 0.000 0.745 425 L CB -0.424 41.876 42.059 0.402 0.000 0.898 425 L HN 0.275 nan 8.230 nan 0.000 0.433 426 M N -0.889 118.954 119.600 0.405 0.000 2.117 426 M HA -0.174 4.299 4.480 -0.011 0.000 0.262 426 M C 2.316 179.084 176.300 0.781 0.000 1.065 426 M CA 1.948 57.603 55.300 0.593 0.000 1.114 426 M CB -0.615 32.181 32.600 0.327 0.000 1.361 426 M HN 0.254 nan 8.290 nan 0.000 0.408 427 T N -1.256 113.715 114.554 0.696 0.000 2.674 427 T HA -0.231 4.112 4.350 -0.011 0.000 0.265 427 T C 1.667 176.653 174.700 0.478 0.000 1.039 427 T CA 1.948 64.450 62.100 0.671 0.000 1.150 427 T CB -0.589 68.707 68.868 0.714 0.000 0.864 427 T HN 0.463 nan 8.240 nan 0.000 0.427 428 H N 0.374 119.591 119.070 0.245 0.000 2.319 428 H HA -0.041 4.509 4.556 -0.011 0.000 0.299 428 H C 1.732 176.936 175.328 -0.207 0.000 1.092 428 H CA 1.651 57.715 56.048 0.026 0.000 1.302 428 H CB -0.453 29.151 29.762 -0.263 0.000 1.373 428 H HN 0.365 nan 8.280 nan 0.000 0.497 429 F N -1.423 118.480 119.950 -0.079 0.000 2.335 429 F HA 0.049 4.569 4.527 -0.012 0.000 0.296 429 F C 1.952 177.634 175.800 -0.197 0.000 1.091 429 F CA 0.374 58.136 58.000 -0.397 0.000 1.399 429 F CB -0.500 37.950 39.000 -0.918 0.000 1.067 429 F HN 0.122 nan 8.300 nan 0.000 0.520 430 F N -0.237 119.840 119.950 0.212 0.000 2.186 430 F HA -0.208 4.312 4.527 -0.012 0.000 0.299 430 F C 2.784 178.633 175.800 0.081 0.000 1.090 430 F CA 1.567 59.693 58.000 0.211 0.000 1.307 430 F CB -0.829 38.386 39.000 0.358 0.000 1.019 430 F HN -0.055 nan 8.300 nan 0.000 0.489 431 S N 0.421 116.231 115.700 0.183 0.000 2.368 431 S HA -0.190 4.273 4.470 -0.011 0.000 0.225 431 S C 2.037 176.620 174.600 -0.029 0.000 1.030 431 S CA 1.575 59.805 58.200 0.050 0.000 0.999 431 S CB -0.501 62.715 63.200 0.027 0.000 0.844 431 S HN 0.358 nan 8.310 nan 0.000 0.459 432 I N 0.687 121.184 120.570 -0.122 0.000 2.286 432 I HA -0.073 4.091 4.170 -0.011 0.000 0.245 432 I C 2.008 178.098 176.117 -0.045 0.000 1.104 432 I CA 0.532 61.751 61.300 -0.134 0.000 1.397 432 I CB -0.253 37.593 38.000 -0.255 0.000 1.072 432 I HN 0.282 nan 8.210 nan 0.000 0.417 433 L N -0.218 120.991 121.223 -0.024 0.000 2.141 433 L HA -0.174 4.160 4.340 -0.011 0.000 0.209 433 L C 2.268 179.160 176.870 0.038 0.000 1.094 433 L CA 1.560 56.405 54.840 0.007 0.000 0.763 433 L CB -1.000 41.033 42.059 -0.042 0.000 0.908 433 L HN 0.185 nan 8.230 nan 0.000 0.437 434 L N -0.585 120.674 121.223 0.061 0.000 2.027 434 L HA -0.110 4.223 4.340 -0.011 0.000 0.206 434 L C 2.564 179.455 176.870 0.036 0.000 1.074 434 L CA 1.952 56.835 54.840 0.071 0.000 0.745 434 L CB -1.122 40.990 42.059 0.087 0.000 0.898 434 L HN 0.230 nan 8.230 nan 0.000 0.433 435 A N -1.323 121.506 122.820 0.015 0.000 1.858 435 A HA -0.253 4.060 4.320 -0.011 0.000 0.216 435 A C 2.095 179.683 177.584 0.007 0.000 1.190 435 A CA 1.736 53.774 52.037 0.002 0.000 0.617 435 A CB -0.536 18.454 19.000 -0.017 0.000 0.827 435 A HN 0.598 nan 8.150 nan 0.000 0.443 436 Q N -0.691 119.115 119.800 0.009 0.000 2.444 436 Q HA 0.049 4.382 4.340 -0.011 0.000 0.206 436 Q C -0.759 175.257 176.000 0.026 0.000 0.948 436 Q CA 0.267 56.080 55.803 0.016 0.000 0.946 436 Q CB 0.077 28.827 28.738 0.020 0.000 1.027 436 Q HN 0.673 nan 8.270 nan 0.000 0.513 437 E N 0.677 120.896 120.200 0.032 0.000 2.252 437 E HA -0.229 4.114 4.350 -0.011 0.000 0.218 437 E C -0.184 176.443 176.600 0.046 0.000 1.253 437 E CA 0.086 56.510 56.400 0.040 0.000 0.705 437 E CB -0.723 28.997 29.700 0.033 0.000 1.172 437 E HN 0.416 nan 8.360 nan 0.000 0.369 438 Q N -0.540 119.290 119.800 0.050 0.000 2.159 438 Q HA 0.190 4.523 4.340 -0.011 0.000 0.217 438 Q C 1.898 177.934 176.000 0.060 0.000 0.818 438 Q CA -0.114 55.724 55.803 0.058 0.000 1.008 438 Q CB 0.483 29.261 28.738 0.068 0.000 1.148 438 Q HN 0.485 nan 8.270 nan 0.000 0.491 439 L N 0.420 121.680 121.223 0.063 0.000 2.127 439 L HA -0.195 4.138 4.340 -0.011 0.000 0.211 439 L C 2.319 179.238 176.870 0.081 0.000 1.089 439 L CA 1.488 56.370 54.840 0.071 0.000 0.757 439 L CB -0.087 42.047 42.059 0.125 0.000 0.899 439 L HN 0.297 nan 8.230 nan 0.000 0.434 440 E N 0.528 120.774 120.200 0.076 0.000 2.122 440 E HA -0.126 4.218 4.350 -0.011 0.000 0.190 440 E C 0.999 177.640 176.600 0.068 0.000 0.977 440 E CA -0.042 56.401 56.400 0.073 0.000 0.820 440 E CB 0.331 30.069 29.700 0.064 0.000 0.770 440 E HN 0.155 nan 8.360 nan 0.000 0.462 441 K N 1.146 121.586 120.400 0.067 0.000 2.511 441 K HA 0.011 4.324 4.320 -0.011 0.000 0.280 441 K C -0.839 175.804 176.600 0.071 0.000 1.008 441 K CA 0.059 56.387 56.287 0.069 0.000 1.050 441 K CB 0.574 33.119 32.500 0.074 0.000 0.889 441 K HN 0.085 nan 8.250 nan 0.000 0.484 442 A N 5.182 128.043 122.820 0.069 0.000 2.354 442 A HA 0.427 4.740 4.320 -0.011 0.000 0.269 442 A C -0.576 177.045 177.584 0.063 0.000 1.109 442 A CA -0.555 51.520 52.037 0.064 0.000 0.800 442 A CB 0.283 19.323 19.000 0.067 0.000 1.045 442 A HN 0.722 nan 8.150 nan 0.000 0.489 443 L N 1.476 122.719 121.223 0.033 0.000 2.333 443 L HA 0.417 4.750 4.340 -0.011 0.000 0.269 443 L C -0.754 176.103 176.870 -0.020 0.000 1.010 443 L CA -1.035 53.812 54.840 0.011 0.000 0.818 443 L CB 1.957 43.990 42.059 -0.042 0.000 1.306 443 L HN 0.567 nan 8.230 nan 0.000 0.430 444 D N 0.899 121.296 120.400 -0.006 0.000 2.256 444 D HA 0.511 5.144 4.640 -0.011 0.000 0.250 444 D C -0.484 175.758 176.300 -0.096 0.000 1.093 444 D CA -0.006 53.990 54.000 -0.006 0.000 0.882 444 D CB 1.571 42.410 40.800 0.066 0.000 1.185 444 D HN 0.637 nan 8.370 nan 0.000 0.437 445 C N 0.461 119.701 119.300 -0.099 0.000 3.336 445 C HA 0.696 5.150 4.460 -0.011 0.000 0.339 445 C C -1.138 173.804 174.990 -0.080 0.000 1.468 445 C CA -0.810 58.123 59.018 -0.142 0.000 1.287 445 C CB 1.125 28.718 27.740 -0.244 0.000 1.682 445 C HN 0.527 nan 8.230 nan 0.000 0.451 446 Q N 0.146 119.898 119.800 -0.080 0.000 2.365 446 Q HA 0.805 5.138 4.340 -0.011 0.000 0.269 446 Q C -1.480 174.483 176.000 -0.062 0.000 1.061 446 Q CA -0.360 55.426 55.803 -0.028 0.000 0.816 446 Q CB 2.389 31.121 28.738 -0.010 0.000 1.325 446 Q HN 0.676 nan 8.270 nan 0.000 0.446 447 I N 2.694 123.232 120.570 -0.054 0.000 2.468 447 I HA 0.203 4.366 4.170 -0.011 0.000 0.285 447 I C -1.078 175.070 176.117 0.052 0.000 1.039 447 I CA -0.649 60.540 61.300 -0.185 0.000 1.074 447 I CB 1.175 38.743 38.000 -0.719 0.000 1.228 447 I HN 0.649 nan 8.210 nan 0.000 0.436 448 Y N 5.301 125.647 120.300 0.077 0.000 3.225 448 Y HA -0.261 4.283 4.550 -0.010 0.000 0.211 448 Y C 1.513 177.411 175.900 -0.004 0.000 1.223 448 Y CA 1.091 59.247 58.100 0.094 0.000 1.284 448 Y CB -1.944 36.598 38.460 0.137 0.000 1.367 448 Y HN 0.984 nan 8.280 nan 0.000 0.566 449 G N -2.200 106.700 108.800 0.167 0.000 2.225 449 G HA2 -0.039 3.914 3.960 -0.011 0.000 0.254 449 G HA3 -0.039 3.914 3.960 -0.011 0.000 0.254 449 G C 0.442 175.371 174.900 0.048 0.000 0.988 449 G CA 0.162 45.312 45.100 0.084 0.000 0.625 449 G HN 1.553 nan 8.290 nan 0.000 0.527 450 A N -0.448 122.406 122.820 0.056 0.000 2.310 450 A HA 0.634 4.947 4.320 -0.011 0.000 0.299 450 A C 0.739 178.169 177.584 -0.257 0.000 1.147 450 A CA 0.417 52.337 52.037 -0.195 0.000 0.818 450 A CB 0.870 19.640 19.000 -0.382 0.000 1.096 450 A HN 1.524 nan 8.150 nan 0.000 0.495 451 C N 2.846 121.913 119.300 -0.388 0.000 2.514 451 C HA 0.709 5.163 4.460 -0.011 0.000 0.392 451 C C -0.835 173.764 174.990 -0.652 0.000 1.294 451 C CA -0.275 58.574 59.018 -0.282 0.000 1.957 451 C CB -1.422 26.282 27.740 -0.059 0.000 2.541 451 C HN 0.649 nan 8.230 nan 0.000 0.569 452 Y N 2.540 122.623 120.300 -0.361 0.000 2.536 452 Y HA 0.478 5.021 4.550 -0.012 0.000 0.347 452 Y C 0.343 176.101 175.900 -0.237 0.000 1.000 452 Y CA -0.497 57.354 58.100 -0.416 0.000 1.051 452 Y CB 1.752 39.916 38.460 -0.494 0.000 1.259 452 Y HN 0.575 nan 8.280 nan 0.000 0.468 453 S N 3.469 119.151 115.700 -0.031 0.000 2.438 453 S HA 0.686 5.149 4.470 -0.011 0.000 0.316 453 S C -1.195 173.444 174.600 0.064 0.000 1.084 453 S CA -0.466 57.760 58.200 0.044 0.000 1.107 453 S CB -0.330 62.923 63.200 0.089 0.000 0.981 453 S HN 0.443 nan 8.310 nan 0.000 0.466 454 I N 3.956 124.550 120.570 0.041 0.000 2.545 454 I HA 0.399 4.562 4.170 -0.011 0.000 0.292 454 I C -0.027 176.118 176.117 0.046 0.000 1.040 454 I CA -0.718 60.616 61.300 0.057 0.000 1.068 454 I CB 2.031 40.049 38.000 0.030 0.000 1.251 454 I HN 0.668 nan 8.210 nan 0.000 0.424 455 E N 6.680 126.923 120.200 0.072 0.000 2.227 455 E HA 0.245 4.589 4.350 -0.011 0.000 0.282 455 E C -1.713 174.942 176.600 0.092 0.000 1.015 455 E CA -1.455 54.990 56.400 0.075 0.000 0.823 455 E CB 1.202 30.951 29.700 0.081 0.000 1.081 455 E HN 0.300 nan 8.360 nan 0.000 0.396 456 P HA -0.149 nan 4.420 nan 0.000 0.219 456 P C 0.868 178.321 177.300 0.257 0.000 1.146 456 P CA 1.009 64.179 63.100 0.117 0.000 0.808 456 P CB 0.230 31.901 31.700 -0.049 0.000 0.779 457 L N -0.804 120.544 121.223 0.209 0.000 2.456 457 L HA -0.078 4.255 4.340 -0.011 0.000 0.224 457 L C 1.039 178.010 176.870 0.168 0.000 1.148 457 L CA 1.037 56.014 54.840 0.229 0.000 0.825 457 L CB -0.530 41.628 42.059 0.165 0.000 0.937 457 L HN -0.054 nan 8.230 nan 0.000 0.450 458 D N -0.613 119.874 120.400 0.145 0.000 2.340 458 D HA 0.065 4.698 4.640 -0.011 0.000 0.217 458 D C 2.079 178.447 176.300 0.113 0.000 1.081 458 D CA 0.203 54.262 54.000 0.099 0.000 0.842 458 D CB 0.476 41.321 40.800 0.076 0.000 0.934 458 D HN 0.277 nan 8.370 nan 0.000 0.511 459 L N 0.912 122.246 121.223 0.184 0.000 2.083 459 L HA -0.094 4.239 4.340 -0.011 0.000 0.209 459 L C -0.502 176.480 176.870 0.186 0.000 1.083 459 L CA 1.298 56.262 54.840 0.207 0.000 0.752 459 L CB -1.293 40.955 42.059 0.315 0.000 0.899 459 L HN 0.014 nan 8.230 nan 0.000 0.433 460 P HA -0.196 nan 4.420 nan 0.000 0.215 460 P C 1.326 178.694 177.300 0.114 0.000 1.153 460 P CA 1.289 64.457 63.100 0.113 0.000 0.853 460 P CB 0.059 31.630 31.700 -0.214 0.000 0.788 461 Q N -0.886 118.919 119.800 0.008 0.000 2.079 461 Q HA -0.075 4.258 4.340 -0.011 0.000 0.200 461 Q C 2.211 178.205 176.000 -0.010 0.000 0.974 461 Q CA 1.210 57.000 55.803 -0.022 0.000 0.840 461 Q CB -0.875 27.831 28.738 -0.054 0.000 0.898 461 Q HN 0.248 nan 8.270 nan 0.000 0.430 462 I N 0.104 120.675 120.570 0.002 0.000 2.142 462 I HA -0.283 3.880 4.170 -0.011 0.000 0.240 462 I C 2.007 178.138 176.117 0.023 0.000 1.078 462 I CA 1.240 62.520 61.300 -0.033 0.000 1.343 462 I CB -0.281 37.741 38.000 0.037 0.000 1.046 462 I HN 0.183 nan 8.210 nan 0.000 0.405 463 I N 0.543 121.179 120.570 0.111 0.000 2.226 463 I HA -0.302 3.861 4.170 -0.011 0.000 0.245 463 I C 2.623 178.760 176.117 0.033 0.000 1.100 463 I CA 1.506 62.884 61.300 0.131 0.000 1.374 463 I CB -0.383 37.667 38.000 0.083 0.000 1.057 463 I HN 0.296 nan 8.210 nan 0.000 0.413 464 E N 0.995 121.237 120.200 0.070 0.000 2.077 464 E HA -0.235 4.108 4.350 -0.011 0.000 0.193 464 E C 2.406 179.000 176.600 -0.010 0.000 0.989 464 E CA 1.060 57.496 56.400 0.060 0.000 0.800 464 E CB 0.105 29.909 29.700 0.174 0.000 0.746 464 E HN 0.250 nan 8.360 nan 0.000 0.452 465 R N -0.061 120.413 120.500 -0.044 0.000 2.075 465 R HA -0.097 4.236 4.340 -0.011 0.000 0.232 465 R C 2.341 178.558 176.300 -0.139 0.000 1.126 465 R CA 0.781 56.828 56.100 -0.089 0.000 0.963 465 R CB -0.554 29.669 30.300 -0.129 0.000 0.858 465 R HN 0.262 nan 8.270 nan 0.000 0.435 466 L N -0.426 120.681 121.223 -0.193 0.000 2.240 466 L HA -0.079 4.255 4.340 -0.011 0.000 0.211 466 L C 1.825 178.333 176.870 -0.603 0.000 1.106 466 L CA 1.602 56.190 54.840 -0.419 0.000 0.793 466 L CB -0.376 41.393 42.059 -0.483 0.000 0.927 466 L HN 0.246 nan 8.230 nan 0.000 0.446 467 H N -2.137 116.854 119.070 -0.132 0.000 3.400 467 H HA 0.474 5.023 4.556 -0.012 0.000 0.251 467 H C 0.942 176.191 175.328 -0.131 0.000 1.040 467 H CA 0.637 56.599 56.048 -0.143 0.000 1.175 467 H CB 0.828 30.475 29.762 -0.192 0.000 1.487 467 H HN 0.135 nan 8.280 nan 0.000 0.505 468 G N 1.319 110.107 108.800 -0.020 0.000 2.690 468 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.686 468 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.686 468 G C 0.356 175.230 174.900 -0.043 0.000 1.277 468 G CA -0.077 45.013 45.100 -0.018 0.000 0.799 468 G HN 0.191 nan 8.290 nan 0.000 0.613 469 L N 1.500 122.752 121.223 0.047 0.000 2.265 469 L HA 0.025 4.359 4.340 -0.011 0.000 0.215 469 L C 3.044 179.973 176.870 0.100 0.000 1.117 469 L CA 3.089 58.031 54.840 0.170 0.000 0.782 469 L CB -0.432 41.761 42.059 0.224 0.000 0.914 469 L HN 1.279 nan 8.230 nan 0.000 0.441 470 S N -1.190 114.512 115.700 0.003 0.000 2.419 470 S HA -0.123 4.340 4.470 -0.011 0.000 0.233 470 S C 2.146 176.679 174.600 -0.111 0.000 1.016 470 S CA 0.664 58.851 58.200 -0.022 0.000 0.974 470 S CB -0.780 62.395 63.200 -0.042 0.000 0.786 470 S HN 0.433 nan 8.310 nan 0.000 0.492 471 A N 0.787 123.450 122.820 -0.261 0.000 2.084 471 A HA 0.046 4.359 4.320 -0.011 0.000 0.221 471 A C 1.581 178.947 177.584 -0.364 0.000 1.161 471 A CA 1.292 53.081 52.037 -0.413 0.000 0.653 471 A CB -0.932 17.715 19.000 -0.588 0.000 0.802 471 A HN 0.610 nan 8.150 nan 0.000 0.457 472 F N -0.478 119.488 119.950 0.025 0.000 2.776 472 F HA 0.092 4.613 4.527 -0.011 0.000 0.300 472 F C 2.214 178.051 175.800 0.062 0.000 1.116 472 F CA 1.230 59.267 58.000 0.061 0.000 1.375 472 F CB -0.133 38.935 39.000 0.112 0.000 1.109 472 F HN 0.299 nan 8.300 nan 0.000 0.585 473 T N -3.250 111.407 114.554 0.172 0.000 3.043 473 T HA 0.307 4.650 4.350 -0.011 0.000 0.272 473 T C 0.479 175.260 174.700 0.136 0.000 0.990 473 T CA -0.068 62.117 62.100 0.142 0.000 0.897 473 T CB -0.445 68.492 68.868 0.116 0.000 1.111 473 T HN -0.078 nan 8.240 nan 0.000 0.529 474 L N 3.257 124.499 121.223 0.033 0.000 2.485 474 L HA 0.405 4.738 4.340 -0.011 0.000 0.275 474 L C 0.635 177.518 176.870 0.021 0.000 1.207 474 L CA 0.084 54.861 54.840 -0.105 0.000 0.855 474 L CB 0.011 41.846 42.059 -0.373 0.000 1.114 474 L HN 0.672 nan 8.230 nan 0.000 0.485 475 H N -1.749 117.173 119.070 -0.247 0.000 2.918 475 H HA 0.341 4.890 4.556 -0.011 0.000 0.303 475 H C -0.246 174.982 175.328 -0.168 0.000 1.380 475 H CA -0.729 55.250 56.048 -0.116 0.000 1.134 475 H CB 1.030 30.804 29.762 0.021 0.000 1.842 475 H HN 0.368 nan 8.280 nan 0.000 0.533 476 S N -0.617 115.042 115.700 -0.069 0.000 3.711 476 S HA -0.233 4.230 4.470 -0.011 0.000 0.374 476 S C -0.660 173.916 174.600 -0.040 0.000 0.969 476 S CA 0.471 58.617 58.200 -0.090 0.000 1.198 476 S CB -2.375 60.624 63.200 -0.334 0.000 0.903 476 S HN 0.507 nan 8.310 nan 0.000 0.493 477 Y N 1.998 122.317 120.300 0.032 0.000 2.457 477 Y HA 0.260 4.803 4.550 -0.012 0.000 0.341 477 Y C 1.400 177.344 175.900 0.074 0.000 1.240 477 Y CA 0.466 58.605 58.100 0.065 0.000 1.437 477 Y CB 0.420 38.913 38.460 0.055 0.000 1.328 477 Y HN 0.503 nan 8.280 nan 0.000 0.588 478 S N 2.222 118.072 115.700 0.251 0.000 2.562 478 S HA 0.099 4.562 4.470 -0.011 0.000 0.281 478 S C -2.012 172.668 174.600 0.134 0.000 1.333 478 S CA -1.123 57.167 58.200 0.151 0.000 1.052 478 S CB 1.188 64.456 63.200 0.113 0.000 0.884 478 S HN 0.450 nan 8.310 nan 0.000 0.506 479 P HA -0.008 nan 4.420 nan 0.000 0.216 479 P C 1.749 179.089 177.300 0.066 0.000 1.150 479 P CA 1.604 64.749 63.100 0.075 0.000 0.837 479 P CB -0.424 31.310 31.700 0.056 0.000 0.786 480 G N -0.040 108.796 108.800 0.060 0.000 2.442 480 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.219 480 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.219 480 G C 1.658 176.591 174.900 0.054 0.000 1.141 480 G CA 0.889 46.017 45.100 0.047 0.000 0.763 480 G HN 0.272 nan 8.290 nan 0.000 0.554 481 E N 0.556 120.806 120.200 0.084 0.000 2.107 481 E HA -0.004 4.339 4.350 -0.011 0.000 0.191 481 E C 2.382 179.030 176.600 0.079 0.000 0.982 481 E CA 0.622 57.084 56.400 0.104 0.000 0.809 481 E CB -0.343 29.471 29.700 0.190 0.000 0.756 481 E HN 0.499 nan 8.360 nan 0.000 0.459 482 I N 0.448 121.065 120.570 0.078 0.000 2.315 482 I HA -0.214 3.950 4.170 -0.011 0.000 0.248 482 I C 1.808 177.947 176.117 0.037 0.000 1.117 482 I CA 1.200 62.530 61.300 0.049 0.000 1.404 482 I CB -0.301 37.737 38.000 0.065 0.000 1.071 482 I HN 0.153 nan 8.210 nan 0.000 0.419 483 N N 0.292 119.015 118.700 0.039 0.000 2.216 483 N HA -0.148 4.586 4.740 -0.011 0.000 0.183 483 N C 1.968 177.488 175.510 0.016 0.000 1.017 483 N CA 0.567 53.634 53.050 0.028 0.000 0.861 483 N CB -0.067 38.437 38.487 0.028 0.000 0.986 483 N HN 0.206 nan 8.380 nan 0.000 0.428 484 R N 0.798 121.306 120.500 0.014 0.000 2.075 484 R HA -0.043 4.290 4.340 -0.011 0.000 0.232 484 R C 1.703 177.986 176.300 -0.028 0.000 1.126 484 R CA 0.928 57.023 56.100 -0.008 0.000 0.963 484 R CB -0.144 30.150 30.300 -0.010 0.000 0.858 484 R HN 0.033 nan 8.270 nan 0.000 0.435 485 V N 0.871 120.778 119.914 -0.012 0.000 2.307 485 V HA -0.184 3.929 4.120 -0.011 0.000 0.245 485 V C 2.437 178.523 176.094 -0.014 0.000 1.045 485 V CA 1.901 64.186 62.300 -0.026 0.000 1.024 485 V CB -0.631 31.200 31.823 0.012 0.000 0.651 485 V HN 0.540 nan 8.190 nan 0.000 0.449 486 A N 0.807 123.631 122.820 0.008 0.000 1.933 486 A HA -0.204 4.109 4.320 -0.011 0.000 0.218 486 A C 2.529 180.124 177.584 0.017 0.000 1.175 486 A CA 2.261 54.310 52.037 0.021 0.000 0.628 486 A CB -0.746 18.272 19.000 0.030 0.000 0.814 486 A HN 0.683 nan 8.150 nan 0.000 0.444 487 S N -0.862 114.843 115.700 0.009 0.000 2.383 487 S HA -0.220 4.243 4.470 -0.011 0.000 0.227 487 S C 2.059 176.661 174.600 0.003 0.000 1.026 487 S CA 1.215 59.421 58.200 0.009 0.000 0.981 487 S CB -1.492 61.711 63.200 0.004 0.000 0.818 487 S HN 0.772 nan 8.310 nan 0.000 0.472 488 C N 1.925 121.213 119.300 -0.020 0.000 2.453 488 C HA 0.163 4.616 4.460 -0.011 0.000 0.277 488 C C 2.601 177.582 174.990 -0.016 0.000 1.262 488 C CA 0.519 59.515 59.018 -0.037 0.000 1.718 488 C CB -1.680 26.001 27.740 -0.099 0.000 2.031 488 C HN 0.666 nan 8.230 nan 0.000 0.480 489 L N 0.250 121.470 121.223 -0.006 0.000 2.191 489 L HA -0.093 4.240 4.340 -0.011 0.000 0.212 489 L C 2.927 179.808 176.870 0.018 0.000 1.103 489 L CA 1.486 56.337 54.840 0.018 0.000 0.769 489 L CB -0.783 41.309 42.059 0.054 0.000 0.908 489 L HN 0.427 nan 8.230 nan 0.000 0.438 490 R N 0.015 120.532 120.500 0.028 0.000 2.161 490 R HA -0.047 4.286 4.340 -0.011 0.000 0.213 490 R C 2.220 178.570 176.300 0.084 0.000 1.055 490 R CA 0.536 56.662 56.100 0.044 0.000 0.996 490 R CB 0.071 30.399 30.300 0.046 0.000 0.901 490 R HN 0.327 nan 8.270 nan 0.000 0.456 491 K N 0.619 121.065 120.400 0.077 0.000 2.062 491 K HA -0.010 4.303 4.320 -0.011 0.000 0.205 491 K C 1.835 178.555 176.600 0.199 0.000 1.051 491 K CA 0.984 57.342 56.287 0.119 0.000 0.941 491 K CB 0.059 32.599 32.500 0.067 0.000 0.719 491 K HN 0.086 nan 8.250 nan 0.000 0.440 492 L N -0.043 121.240 121.223 0.099 0.000 2.492 492 L HA 0.088 4.422 4.340 -0.011 0.000 0.223 492 L C 0.751 177.551 176.870 -0.117 0.000 1.132 492 L CA 0.320 55.205 54.840 0.074 0.000 0.850 492 L CB -0.255 41.822 42.059 0.030 0.000 0.966 492 L HN 0.479 nan 8.230 nan 0.000 0.454 493 G N 1.068 109.704 108.800 -0.273 0.000 2.272 493 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.280 493 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.280 493 G C -0.051 174.728 174.900 -0.202 0.000 1.067 493 G CA 0.021 44.803 45.100 -0.529 0.000 0.902 493 G HN 0.101 nan 8.290 nan 0.000 0.500 494 V N 0.936 120.819 119.914 -0.052 0.000 2.546 494 V HA 0.412 4.525 4.120 -0.011 0.000 0.284 494 V C -1.084 175.076 176.094 0.110 0.000 1.050 494 V CA -1.521 60.825 62.300 0.077 0.000 0.981 494 V CB 1.435 33.336 31.823 0.131 0.000 0.990 494 V HN 0.230 nan 8.190 nan 0.000 0.474 495 P HA 0.120 nan 4.420 nan 0.000 0.267 495 P C -2.469 174.919 177.300 0.146 0.000 1.201 495 P CA -0.759 62.346 63.100 0.010 0.000 0.775 495 P CB -0.291 31.253 31.700 -0.259 0.000 0.854 496 P HA 0.078 nan 4.420 nan 0.000 0.272 496 P C 0.838 178.302 177.300 0.273 0.000 1.240 496 P CA -0.038 63.149 63.100 0.144 0.000 0.791 496 P CB 0.725 32.468 31.700 0.072 0.000 0.978 497 L N 0.509 121.901 121.223 0.282 0.000 2.131 497 L HA -0.144 4.190 4.340 -0.011 0.000 0.210 497 L C 2.800 179.872 176.870 0.337 0.000 1.092 497 L CA 1.581 56.632 54.840 0.352 0.000 0.759 497 L CB -0.612 41.554 42.059 0.178 0.000 0.903 497 L HN 0.375 nan 8.230 nan 0.000 0.435 498 R N -0.760 119.877 120.500 0.229 0.000 2.096 498 R HA -0.111 4.222 4.340 -0.011 0.000 0.235 498 R C 2.261 178.708 176.300 0.246 0.000 1.127 498 R CA 1.708 57.948 56.100 0.232 0.000 0.968 498 R CB -0.593 29.805 30.300 0.163 0.000 0.861 498 R HN 0.295 nan 8.270 nan 0.000 0.440 499 T N -0.105 114.506 114.554 0.095 0.000 2.746 499 T HA -0.164 4.179 4.350 -0.011 0.000 0.267 499 T C 1.244 175.945 174.700 0.001 0.000 1.039 499 T CA 1.297 63.362 62.100 -0.058 0.000 1.142 499 T CB -0.229 68.469 68.868 -0.282 0.000 0.866 499 T HN 0.428 nan 8.240 nan 0.000 0.444 500 W N 1.488 122.900 121.300 0.188 0.000 2.374 500 W HA 0.057 4.710 4.660 -0.011 0.000 0.288 500 W C 2.707 179.448 176.519 0.369 0.000 1.218 500 W CA 0.235 57.731 57.345 0.251 0.000 1.245 500 W CB -0.187 29.412 29.460 0.231 0.000 1.126 500 W HN 0.097 nan 8.180 nan 0.000 0.545 501 R N -0.253 120.592 120.500 0.575 0.000 2.073 501 R HA -0.186 4.148 4.340 -0.011 0.000 0.234 501 R C 1.820 178.227 176.300 0.178 0.000 1.134 501 R CA 2.003 58.376 56.100 0.455 0.000 0.952 501 R CB -0.568 29.957 30.300 0.375 0.000 0.850 501 R HN 0.247 nan 8.270 nan 0.000 0.433 502 H N -0.437 118.696 119.070 0.104 0.000 2.353 502 H HA -0.024 4.525 4.556 -0.011 0.000 0.300 502 H C 2.229 177.555 175.328 -0.003 0.000 1.090 502 H CA 1.921 57.981 56.048 0.019 0.000 1.327 502 H CB 0.086 29.842 29.762 -0.011 0.000 1.383 502 H HN 0.151 nan 8.280 nan 0.000 0.508 503 R N -0.108 120.484 120.500 0.153 0.000 2.092 503 R HA -0.033 4.300 4.340 -0.011 0.000 0.231 503 R C 2.458 178.781 176.300 0.039 0.000 1.119 503 R CA 0.945 57.099 56.100 0.089 0.000 0.970 503 R CB -0.181 30.189 30.300 0.118 0.000 0.864 503 R HN 0.292 nan 8.270 nan 0.000 0.440 504 A N 1.237 124.102 122.820 0.076 0.000 1.930 504 A HA -0.156 4.157 4.320 -0.011 0.000 0.217 504 A C 2.061 179.416 177.584 -0.381 0.000 1.175 504 A CA 1.091 53.031 52.037 -0.161 0.000 0.627 504 A CB -0.286 18.664 19.000 -0.083 0.000 0.815 504 A HN 0.206 nan 8.150 nan 0.000 0.443 505 R N -0.777 119.568 120.500 -0.258 0.000 2.081 505 R HA -0.098 4.235 4.340 -0.011 0.000 0.235 505 R C 2.603 178.778 176.300 -0.209 0.000 1.131 505 R CA 1.526 57.478 56.100 -0.246 0.000 0.960 505 R CB -0.442 29.737 30.300 -0.201 0.000 0.856 505 R HN 0.500 nan 8.270 nan 0.000 0.436 506 S N 0.033 115.639 115.700 -0.155 0.000 2.368 506 S HA -0.082 4.382 4.470 -0.011 0.000 0.224 506 S C 1.984 176.491 174.600 -0.155 0.000 1.029 506 S CA 1.003 59.131 58.200 -0.120 0.000 0.988 506 S CB -0.055 63.103 63.200 -0.069 0.000 0.838 506 S HN 0.105 nan 8.310 nan 0.000 0.462 507 V N 2.213 121.990 119.914 -0.228 0.000 2.295 507 V HA -0.161 3.953 4.120 -0.011 0.000 0.246 507 V C 2.619 178.502 176.094 -0.351 0.000 1.049 507 V CA 2.253 64.380 62.300 -0.289 0.000 1.024 507 V CB -0.752 30.802 31.823 -0.447 0.000 0.648 507 V HN 0.478 nan 8.190 nan 0.000 0.447 508 R N 0.330 120.535 120.500 -0.491 0.000 2.083 508 R HA -0.198 4.135 4.340 -0.011 0.000 0.237 508 R C 2.278 178.476 176.300 -0.170 0.000 1.137 508 R CA 1.913 57.807 56.100 -0.344 0.000 0.951 508 R CB -0.525 29.587 30.300 -0.313 0.000 0.851 508 R HN 0.477 nan 8.270 nan 0.000 0.434 509 A N 0.881 123.610 122.820 -0.153 0.000 1.972 509 A HA -0.159 4.154 4.320 -0.011 0.000 0.219 509 A C 1.978 179.522 177.584 -0.066 0.000 1.169 509 A CA 1.579 53.558 52.037 -0.096 0.000 0.635 509 A CB -0.279 18.668 19.000 -0.089 0.000 0.810 509 A HN 0.376 nan 8.150 nan 0.000 0.446 510 K N -0.462 119.897 120.400 -0.069 0.000 2.057 510 K HA 0.037 4.350 4.320 -0.011 0.000 0.206 510 K C 1.831 178.426 176.600 -0.008 0.000 1.050 510 K CA 1.216 57.483 56.287 -0.033 0.000 0.935 510 K CB -0.328 32.156 32.500 -0.028 0.000 0.715 510 K HN 0.447 nan 8.250 nan 0.000 0.439 511 L N 0.923 122.140 121.223 -0.010 0.000 2.017 511 L HA -0.191 4.143 4.340 -0.011 0.000 0.208 511 L C 2.296 179.181 176.870 0.025 0.000 1.073 511 L CA 1.108 55.968 54.840 0.034 0.000 0.745 511 L CB -0.457 41.627 42.059 0.042 0.000 0.894 511 L HN 0.167 nan 8.230 nan 0.000 0.432 512 L N -0.328 120.894 121.223 -0.002 0.000 2.079 512 L HA -0.208 4.125 4.340 -0.011 0.000 0.210 512 L C 2.802 179.671 176.870 -0.001 0.000 1.081 512 L CA 1.581 56.419 54.840 -0.004 0.000 0.752 512 L CB -0.683 41.361 42.059 -0.025 0.000 0.896 512 L HN 0.412 nan 8.230 nan 0.000 0.433 513 S N -1.270 114.427 115.700 -0.006 0.000 2.474 513 S HA -0.185 4.278 4.470 -0.011 0.000 0.235 513 S C 1.767 176.372 174.600 0.009 0.000 0.997 513 S CA 0.728 58.927 58.200 -0.003 0.000 0.949 513 S CB -0.167 63.028 63.200 -0.008 0.000 0.766 513 S HN 0.505 nan 8.310 nan 0.000 0.517 514 Q N 0.692 120.505 119.800 0.020 0.000 2.402 514 Q HA 0.300 4.633 4.340 -0.011 0.000 0.206 514 Q C 1.373 177.391 176.000 0.031 0.000 0.919 514 Q CA 0.239 56.060 55.803 0.030 0.000 0.923 514 Q CB 0.092 28.858 28.738 0.047 0.000 1.048 514 Q HN 0.739 nan 8.270 nan 0.000 0.515 515 G N 0.184 109.001 108.800 0.028 0.000 2.569 515 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.259 515 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.259 515 G C 0.453 175.376 174.900 0.038 0.000 1.263 515 G CA -0.310 44.806 45.100 0.028 0.000 0.928 515 G HN 0.773 nan 8.290 nan 0.000 0.572 516 G N -1.174 107.646 108.800 0.034 0.000 2.578 516 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.275 516 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.275 516 G C 1.038 175.964 174.900 0.044 0.000 1.271 516 G CA 1.338 46.461 45.100 0.038 0.000 0.941 516 G HN 1.457 nan 8.290 nan 0.000 0.564 517 R N 0.262 120.794 120.500 0.052 0.000 2.152 517 R HA 0.074 4.407 4.340 -0.011 0.000 0.232 517 R C 3.196 179.549 176.300 0.089 0.000 1.117 517 R CA 1.761 57.897 56.100 0.060 0.000 0.981 517 R CB -0.543 29.800 30.300 0.071 0.000 0.870 517 R HN 0.691 nan 8.270 nan 0.000 0.451 518 A N 1.444 124.326 122.820 0.103 0.000 1.883 518 A HA -0.189 4.124 4.320 -0.011 0.000 0.217 518 A C 2.395 180.034 177.584 0.092 0.000 1.186 518 A CA 1.865 53.980 52.037 0.129 0.000 0.624 518 A CB -0.706 18.364 19.000 0.118 0.000 0.822 518 A HN 0.397 nan 8.150 nan 0.000 0.444 519 A N -1.028 121.831 122.820 0.064 0.000 1.877 519 A HA -0.105 4.208 4.320 -0.011 0.000 0.216 519 A C 2.305 179.925 177.584 0.060 0.000 1.186 519 A CA 2.377 54.442 52.037 0.048 0.000 0.620 519 A CB -1.412 17.609 19.000 0.035 0.000 0.822 519 A HN 0.458 nan 8.150 nan 0.000 0.443 520 T N -0.534 114.059 114.554 0.066 0.000 2.720 520 T HA -0.225 4.118 4.350 -0.011 0.000 0.268 520 T C 1.896 176.641 174.700 0.075 0.000 1.037 520 T CA 1.582 63.733 62.100 0.085 0.000 1.144 520 T CB -0.820 68.040 68.868 -0.013 0.000 0.864 520 T HN 0.587 nan 8.240 nan 0.000 0.444 521 C N 1.364 120.687 119.300 0.038 0.000 2.413 521 C HA -0.005 4.448 4.460 -0.011 0.000 0.276 521 C C 3.140 178.136 174.990 0.011 0.000 1.236 521 C CA 0.585 59.589 59.018 -0.023 0.000 1.735 521 C CB -1.580 26.145 27.740 -0.025 0.000 2.031 521 C HN 0.735 nan 8.230 nan 0.000 0.474 522 G N -0.117 108.731 108.800 0.080 0.000 2.421 522 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.216 522 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.216 522 G C 1.788 176.734 174.900 0.077 0.000 1.171 522 G CA 0.558 45.739 45.100 0.135 0.000 0.775 522 G HN 0.579 nan 8.290 nan 0.000 0.543 523 R N -0.978 119.533 120.500 0.019 0.000 2.080 523 R HA -0.092 4.241 4.340 -0.011 0.000 0.236 523 R C 2.405 178.574 176.300 -0.220 0.000 1.137 523 R CA 1.766 57.810 56.100 -0.093 0.000 0.943 523 R CB -0.463 29.789 30.300 -0.081 0.000 0.846 523 R HN 0.483 nan 8.270 nan 0.000 0.431 524 Y N 0.339 120.465 120.300 -0.290 0.000 2.231 524 Y HA -0.003 4.540 4.550 -0.012 0.000 0.294 524 Y C 2.212 177.906 175.900 -0.342 0.000 1.120 524 Y CA 0.799 58.564 58.100 -0.558 0.000 1.141 524 Y CB -0.260 37.534 38.460 -1.109 0.000 1.022 524 Y HN -0.060 nan 8.280 nan 0.000 0.523 525 L N -1.795 119.340 121.223 -0.145 0.000 2.201 525 L HA -0.132 4.201 4.340 -0.011 0.000 0.212 525 L C 0.582 177.177 176.870 -0.458 0.000 1.105 525 L CA 1.248 55.913 54.840 -0.292 0.000 0.775 525 L CB -0.304 41.331 42.059 -0.707 0.000 0.913 525 L HN 0.159 nan 8.230 nan 0.000 0.440 526 F N -1.618 118.291 119.950 -0.067 0.000 2.805 526 F HA 0.197 4.717 4.527 -0.011 0.000 0.317 526 F C 1.493 176.983 175.800 -0.518 0.000 1.146 526 F CA -0.438 57.298 58.000 -0.440 0.000 1.265 526 F CB -0.483 38.274 39.000 -0.405 0.000 0.992 526 F HN -0.099 nan 8.300 nan 0.000 0.511 527 N N 1.097 119.716 118.700 -0.135 0.000 2.309 527 N HA -0.181 4.552 4.740 -0.011 0.000 0.182 527 N C 2.019 177.498 175.510 -0.053 0.000 1.018 527 N CA 1.561 54.549 53.050 -0.104 0.000 0.876 527 N CB -0.165 38.282 38.487 -0.067 0.000 0.972 527 N HN 0.531 nan 8.380 nan 0.000 0.434 528 W N -0.148 121.188 121.300 0.060 0.000 2.392 528 W HA 0.055 4.709 4.660 -0.010 0.000 0.279 528 W C 1.440 178.004 176.519 0.076 0.000 1.225 528 W CA 0.809 58.195 57.345 0.069 0.000 1.233 528 W CB -0.974 28.540 29.460 0.090 0.000 1.122 528 W HN 0.050 nan 8.180 nan 0.000 0.561 529 A N 1.653 124.078 122.820 -0.658 0.000 2.016 529 A HA 0.104 4.417 4.320 -0.011 0.000 0.217 529 A C 1.335 178.768 177.584 -0.252 0.000 1.162 529 A CA 1.363 53.023 52.037 -0.629 0.000 0.662 529 A CB -1.023 17.369 19.000 -1.014 0.000 0.812 529 A HN 0.133 nan 8.150 nan 0.000 0.450 530 V N -3.416 116.374 119.914 -0.205 0.000 2.904 530 V HA 0.476 4.590 4.120 -0.011 0.000 0.305 530 V C 0.948 176.998 176.094 -0.074 0.000 1.067 530 V CA -0.643 61.577 62.300 -0.133 0.000 1.044 530 V CB 1.086 32.831 31.823 -0.130 0.000 1.050 530 V HN 0.395 nan 8.190 nan 0.000 0.475 531 R N 0.661 121.122 120.500 -0.065 0.000 2.074 531 R HA 0.132 4.466 4.340 -0.011 0.000 0.218 531 R C 0.856 177.127 176.300 -0.049 0.000 1.137 531 R CA 0.900 56.973 56.100 -0.044 0.000 0.998 531 R CB -0.292 29.984 30.300 -0.039 0.000 0.895 531 R HN 0.798 nan 8.270 nan 0.000 0.442 532 T N 3.257 117.778 114.554 -0.055 0.000 3.462 532 T HA 0.105 4.448 4.350 -0.011 0.000 0.257 532 T C -0.115 174.546 174.700 -0.065 0.000 1.015 532 T CA 0.325 62.392 62.100 -0.055 0.000 1.135 532 T CB -0.088 68.749 68.868 -0.052 0.000 1.061 532 T HN 0.074 nan 8.240 nan 0.000 0.772 533 K N 1.806 122.168 120.400 -0.064 0.000 2.180 533 K HA 0.387 4.700 4.320 -0.011 0.000 0.251 533 K C -0.365 176.187 176.600 -0.080 0.000 1.014 533 K CA -0.770 55.473 56.287 -0.073 0.000 0.913 533 K CB 0.505 32.967 32.500 -0.064 0.000 1.008 533 K HN 0.180 nan 8.250 nan 0.000 0.490 534 L N 1.745 122.906 121.223 -0.102 0.000 2.325 534 L HA 0.265 4.598 4.340 -0.011 0.000 0.278 534 L C -0.078 176.718 176.870 -0.124 0.000 1.023 534 L CA -0.253 54.516 54.840 -0.119 0.000 0.811 534 L CB 1.327 43.290 42.059 -0.160 0.000 1.249 534 L HN 0.375 nan 8.230 nan 0.000 0.431 535 K N 3.799 124.138 120.400 -0.101 0.000 2.382 535 K HA 0.301 4.614 4.320 -0.011 0.000 0.286 535 K C -0.914 175.607 176.600 -0.131 0.000 1.062 535 K CA 0.072 56.308 56.287 -0.084 0.000 1.000 535 K CB 0.092 32.561 32.500 -0.051 0.000 0.954 535 K HN 0.410 nan 8.250 nan 0.000 0.470 536 L N 3.187 124.323 121.223 -0.145 0.000 2.292 536 L HA 0.285 4.618 4.340 -0.011 0.000 0.284 536 L C 0.780 177.645 176.870 -0.010 0.000 1.065 536 L CA -0.588 54.117 54.840 -0.225 0.000 0.806 536 L CB 1.164 43.041 42.059 -0.302 0.000 1.175 536 L HN 0.682 nan 8.230 nan 0.000 0.431 537 T N 0.126 114.724 114.554 0.073 0.000 2.942 537 T HA 0.586 4.929 4.350 -0.011 0.000 0.289 537 T C -2.703 172.121 174.700 0.208 0.000 1.044 537 T CA -2.443 59.730 62.100 0.122 0.000 1.023 537 T CB 1.767 70.683 68.868 0.080 0.000 1.123 537 T HN 0.199 nan 8.240 nan 0.000 0.512 538 P HA 0.186 nan 4.420 nan 0.000 0.262 538 P C -0.399 176.943 177.300 0.070 0.000 1.182 538 P CA -0.014 63.154 63.100 0.113 0.000 0.761 538 P CB 0.037 31.778 31.700 0.068 0.000 0.795 539 I N 6.456 127.025 120.570 -0.002 0.000 2.496 539 I HA 0.054 4.217 4.170 -0.011 0.000 0.285 539 I C -1.069 175.017 176.117 -0.051 0.000 1.080 539 I CA -1.656 59.586 61.300 -0.098 0.000 1.404 539 I CB 0.871 38.705 38.000 -0.277 0.000 1.403 539 I HN 0.342 nan 8.210 nan 0.000 0.539 540 P HA -0.196 nan 4.420 nan 0.000 0.215 540 P C 1.295 178.574 177.300 -0.035 0.000 1.157 540 P CA 1.166 64.251 63.100 -0.024 0.000 0.868 540 P CB 0.190 31.880 31.700 -0.017 0.000 0.788 541 A N -0.453 122.338 122.820 -0.048 0.000 2.121 541 A HA 0.011 4.324 4.320 -0.011 0.000 0.218 541 A C 2.201 179.750 177.584 -0.058 0.000 1.154 541 A CA 1.523 53.530 52.037 -0.049 0.000 0.679 541 A CB -1.378 17.592 19.000 -0.049 0.000 0.795 541 A HN 0.188 nan 8.150 nan 0.000 0.458 542 A N 0.853 123.637 122.820 -0.061 0.000 1.849 542 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 542 A C 2.501 180.046 177.584 -0.064 0.000 1.202 542 A CA 2.629 54.630 52.037 -0.060 0.000 0.629 542 A CB -1.285 17.692 19.000 -0.038 0.000 0.834 542 A HN 1.023 nan 8.150 nan 0.000 0.447 543 S N -0.582 115.090 115.700 -0.047 0.000 2.442 543 S HA -0.175 4.288 4.470 -0.011 0.000 0.236 543 S C 1.639 176.208 174.600 -0.052 0.000 1.007 543 S CA 1.295 59.468 58.200 -0.045 0.000 0.965 543 S CB -0.379 62.804 63.200 -0.028 0.000 0.773 543 S HN 0.619 nan 8.310 nan 0.000 0.504 544 Q N 0.956 120.726 119.800 -0.051 0.000 2.297 544 Q HA 0.259 4.592 4.340 -0.011 0.000 0.204 544 Q C 0.736 176.696 176.000 -0.068 0.000 0.962 544 Q CA 0.130 55.904 55.803 -0.049 0.000 0.879 544 Q CB -0.592 28.123 28.738 -0.039 0.000 0.947 544 Q HN 0.553 nan 8.270 nan 0.000 0.462 545 L N 2.900 124.067 121.223 -0.095 0.000 2.559 545 L HA -0.036 4.297 4.340 -0.011 0.000 0.274 545 L C 0.673 177.445 176.870 -0.162 0.000 1.205 545 L CA 0.226 54.982 54.840 -0.140 0.000 0.907 545 L CB 0.245 42.183 42.059 -0.202 0.000 1.153 545 L HN 0.034 nan 8.230 nan 0.000 0.490 546 D N 5.416 125.726 120.400 -0.150 0.000 2.468 546 D HA 0.125 4.759 4.640 -0.011 0.000 0.218 546 D C 0.605 176.765 176.300 -0.234 0.000 1.155 546 D CA -0.257 53.662 54.000 -0.136 0.000 0.924 546 D CB 0.741 41.503 40.800 -0.063 0.000 1.029 546 D HN 0.501 nan 8.370 nan 0.000 0.515 547 L N 2.618 123.635 121.223 -0.344 0.000 2.629 547 L HA 0.035 4.368 4.340 -0.011 0.000 0.230 547 L C 1.167 177.913 176.870 -0.206 0.000 1.151 547 L CA -0.214 54.245 54.840 -0.636 0.000 0.924 547 L CB -0.215 41.432 42.059 -0.687 0.000 1.137 547 L HN 0.264 nan 8.230 nan 0.000 0.457 548 S N -0.109 115.556 115.700 -0.057 0.000 2.552 548 S HA 0.287 4.750 4.470 -0.011 0.000 0.289 548 S C 1.342 176.017 174.600 0.124 0.000 1.304 548 S CA 0.298 58.520 58.200 0.036 0.000 1.063 548 S CB 1.186 64.392 63.200 0.012 0.000 0.848 548 S HN 0.565 nan 8.310 nan 0.000 0.499 549 G N 2.556 111.433 108.800 0.129 0.000 2.268 549 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.240 549 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.240 549 G C 0.558 175.617 174.900 0.264 0.000 1.010 549 G CA 0.318 45.492 45.100 0.123 0.000 0.618 549 G HN 0.695 nan 8.290 nan 0.000 0.516 550 W N 0.392 121.605 121.300 -0.145 0.000 2.379 550 W HA 0.442 5.095 4.660 -0.011 0.000 0.307 550 W C 1.168 177.253 176.519 -0.724 0.000 1.200 550 W CA 1.372 58.384 57.345 -0.555 0.000 1.297 550 W CB -0.371 28.437 29.460 -1.087 0.000 1.140 550 W HN 0.201 nan 8.180 nan 0.000 0.507 551 F N -0.692 119.440 119.950 0.303 0.000 2.523 551 F HA 0.355 4.875 4.527 -0.012 0.000 0.322 551 F C 0.451 176.380 175.800 0.216 0.000 1.361 551 F CA -0.556 57.597 58.000 0.255 0.000 1.151 551 F CB -0.128 38.968 39.000 0.159 0.000 1.391 551 F HN -0.385 nan 8.300 nan 0.000 0.566 552 V N -0.097 120.012 119.914 0.325 0.000 3.029 552 V HA 0.632 4.746 4.120 -0.011 0.000 0.230 552 V C 0.775 176.990 176.094 0.201 0.000 1.254 552 V CA 0.551 62.983 62.300 0.219 0.000 1.276 552 V CB 0.608 32.538 31.823 0.179 0.000 1.080 552 V HN 0.413 nan 8.190 nan 0.000 0.495 553 A N -0.543 122.315 122.820 0.064 0.000 2.566 553 A HA 0.806 5.119 4.320 -0.011 0.000 0.292 553 A C -0.222 176.937 177.584 -0.708 0.000 1.112 553 A CA 0.073 51.984 52.037 -0.211 0.000 0.707 553 A CB 1.269 19.988 19.000 -0.468 0.000 1.302 553 A HN 0.421 nan 8.150 nan 0.000 0.409 554 G N -1.286 106.793 108.800 -1.201 0.000 2.400 554 G HA2 0.527 4.480 3.960 -0.011 0.000 0.301 554 G HA3 0.527 4.480 3.960 -0.011 0.000 0.301 554 G C -0.837 173.414 174.900 -1.082 0.000 1.154 554 G CA -0.040 44.048 45.100 -1.688 0.000 0.852 554 G HN 0.578 nan 8.290 nan 0.000 0.511 555 Y N 0.571 120.659 120.300 -0.352 0.000 2.779 555 Y HA 0.304 4.848 4.550 -0.011 0.000 0.251 555 Y C 1.399 177.221 175.900 -0.130 0.000 1.145 555 Y CA -0.928 57.062 58.100 -0.182 0.000 1.201 555 Y CB 0.404 38.786 38.460 -0.130 0.000 1.281 555 Y HN 0.494 nan 8.280 nan 0.000 0.563 556 S N 0.543 116.222 115.700 -0.036 0.000 2.544 556 S HA 0.342 4.806 4.470 -0.011 0.000 0.290 556 S C 1.440 176.060 174.600 0.032 0.000 1.276 556 S CA 1.441 59.648 58.200 0.012 0.000 1.075 556 S CB 0.079 63.291 63.200 0.020 0.000 0.849 556 S HN 1.010 nan 8.310 nan 0.000 0.494 557 G N 3.501 112.323 108.800 0.038 0.000 2.205 557 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.261 557 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.261 557 G C 0.861 175.792 174.900 0.052 0.000 0.980 557 G CA 0.410 45.539 45.100 0.048 0.000 0.632 557 G HN 1.305 nan 8.290 nan 0.000 0.533 558 G N -0.189 108.645 108.800 0.057 0.000 2.880 558 G HA2 0.377 4.330 3.960 -0.011 0.000 0.209 558 G HA3 0.377 4.330 3.960 -0.011 0.000 0.209 558 G C 0.518 175.435 174.900 0.028 0.000 1.157 558 G CA 1.195 46.340 45.100 0.076 0.000 0.779 558 G HN 1.283 nan 8.290 nan 0.000 0.539 559 D N -0.579 119.809 120.400 -0.020 0.000 2.716 559 D HA -0.155 4.478 4.640 -0.011 0.000 0.239 559 D C -0.211 176.027 176.300 -0.103 0.000 1.125 559 D CA 0.306 54.272 54.000 -0.057 0.000 0.681 559 D CB -1.292 39.490 40.800 -0.029 0.000 1.070 559 D HN 0.122 nan 8.370 nan 0.000 0.432 560 I N 1.344 121.810 120.570 -0.173 0.000 2.404 560 I HA 0.370 4.533 4.170 -0.011 0.000 0.293 560 I C -0.100 175.786 176.117 -0.386 0.000 0.992 560 I CA -0.785 60.309 61.300 -0.342 0.000 1.149 560 I CB 1.267 38.906 38.000 -0.601 0.000 1.315 560 I HN 0.098 nan 8.210 nan 0.000 0.446 561 Y N 5.884 125.872 120.300 -0.520 0.000 2.350 561 Y HA 0.490 5.033 4.550 -0.012 0.000 0.338 561 Y C -0.800 174.802 175.900 -0.497 0.000 0.961 561 Y CA -0.533 57.270 58.100 -0.495 0.000 1.100 561 Y CB 0.967 39.240 38.460 -0.311 0.000 1.179 561 Y HN 0.452 nan 8.280 nan 0.000 0.454 562 H N 3.617 122.039 119.070 -1.080 0.000 2.539 562 H HA 0.377 4.926 4.556 -0.011 0.000 0.332 562 H C 0.326 175.082 175.328 -0.953 0.000 1.031 562 H CA -0.824 54.697 56.048 -0.879 0.000 1.206 562 H CB 1.634 30.832 29.762 -0.940 0.000 1.446 562 H HN 0.789 nan 8.280 nan 0.000 0.496 563 S N 0.000 115.455 115.700 -0.408 0.000 2.498 563 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 563 S CA 0.000 58.052 58.200 -0.247 0.000 1.107 563 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517