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 3eam_1_B DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.194 176.094 0.167 0.000 1.182 5 V CA 0.000 62.386 62.300 0.144 0.000 1.235 5 V CB 0.000 31.920 31.823 0.161 0.000 1.184 6 S N 4.133 119.901 115.700 0.114 0.000 2.615 6 S HA 0.853 5.319 4.470 -0.007 0.000 0.268 6 S C -3.344 170.979 174.600 -0.460 0.000 1.146 6 S CA -0.907 57.303 58.200 0.018 0.000 0.818 6 S CB 1.740 64.937 63.200 -0.006 0.000 1.111 6 S HN 0.940 nan 8.310 nan 0.000 0.465 7 P HA 0.258 nan 4.420 nan 0.000 0.266 7 P C -2.651 174.174 177.300 -0.791 0.000 1.193 7 P CA -0.674 61.571 63.100 -1.425 0.000 0.770 7 P CB -1.024 30.177 31.700 -0.832 0.000 0.836 8 P HA 0.241 nan 4.420 nan 0.000 0.276 8 P C -2.467 174.688 177.300 -0.242 0.000 1.230 8 P CA -1.529 61.375 63.100 -0.327 0.000 0.776 8 P CB -0.456 31.136 31.700 -0.179 0.000 0.888 9 P HA 0.395 nan 4.420 nan 0.000 0.282 9 P C -2.626 174.626 177.300 -0.081 0.000 1.259 9 P CA -2.304 60.725 63.100 -0.118 0.000 0.826 9 P CB -0.807 30.838 31.700 -0.092 0.000 1.064 10 P HA 0.195 nan 4.420 nan 0.000 0.276 10 P C 1.088 178.367 177.300 -0.034 0.000 1.230 10 P CA -0.272 62.800 63.100 -0.045 0.000 0.776 10 P CB 0.349 32.024 31.700 -0.042 0.000 0.888 11 I N 0.953 121.509 120.570 -0.024 0.000 2.090 11 I HA -0.164 4.002 4.170 -0.007 0.000 0.236 11 I C 1.581 177.687 176.117 -0.018 0.000 1.064 11 I CA 1.277 62.566 61.300 -0.019 0.000 1.324 11 I CB -1.349 36.643 38.000 -0.014 0.000 1.044 11 I HN 0.241 nan 8.210 nan 0.000 0.399 12 A N 0.733 123.543 122.820 -0.016 0.000 3.789 12 A HA 0.003 4.319 4.320 -0.007 0.000 0.163 12 A C 0.788 178.360 177.584 -0.019 0.000 1.580 12 A CA 1.342 53.370 52.037 -0.015 0.000 0.919 12 A CB -0.659 18.334 19.000 -0.012 0.000 1.117 12 A HN 0.546 nan 8.150 nan 0.000 0.453 13 D N -0.887 119.502 120.400 -0.018 0.000 2.952 13 D HA 0.315 4.951 4.640 -0.007 0.000 0.373 13 D C -0.970 175.318 176.300 -0.019 0.000 1.360 13 D CA -0.255 53.732 54.000 -0.021 0.000 0.788 13 D CB -0.221 40.567 40.800 -0.020 0.000 1.192 13 D HN 0.403 nan 8.370 nan 0.000 0.462 14 E N 0.249 120.439 120.200 -0.017 0.000 2.349 14 E HA 0.439 4.785 4.350 -0.007 0.000 0.262 14 E C -2.162 174.428 176.600 -0.017 0.000 1.088 14 E CA -1.889 54.504 56.400 -0.013 0.000 0.899 14 E CB -0.314 29.383 29.700 -0.005 0.000 1.044 14 E HN 0.105 nan 8.360 nan 0.000 0.420 15 P HA 0.100 nan 4.420 nan 0.000 0.277 15 P C -0.855 176.443 177.300 -0.004 0.000 1.240 15 P CA -0.696 62.395 63.100 -0.015 0.000 0.798 15 P CB 0.568 32.262 31.700 -0.011 0.000 0.979 16 L N 1.960 123.178 121.223 -0.007 0.000 2.313 16 L HA 0.259 4.595 4.340 -0.007 0.000 0.282 16 L C -0.027 176.874 176.870 0.052 0.000 1.092 16 L CA 0.625 55.479 54.840 0.022 0.000 0.831 16 L CB -0.084 41.973 42.059 -0.003 0.000 1.159 16 L HN 0.275 nan 8.230 nan 0.000 0.442 17 T N 5.168 119.772 114.554 0.083 0.000 2.743 17 T HA 0.426 4.771 4.350 -0.007 0.000 0.293 17 T C -0.436 174.351 174.700 0.145 0.000 0.945 17 T CA -0.274 61.880 62.100 0.090 0.000 1.030 17 T CB 0.549 69.467 68.868 0.082 0.000 0.912 17 T HN 0.381 nan 8.240 nan 0.000 0.483 18 V N 6.465 126.446 119.914 0.110 0.000 2.347 18 V HA 0.316 4.432 4.120 -0.007 0.000 0.280 18 V C 0.462 176.638 176.094 0.136 0.000 1.021 18 V CA -1.147 61.238 62.300 0.142 0.000 0.847 18 V CB 1.045 32.877 31.823 0.016 0.000 0.990 18 V HN 0.784 nan 8.190 nan 0.000 0.444 19 N N 3.363 122.172 118.700 0.182 0.000 2.514 19 N HA 0.376 5.112 4.740 -0.007 0.000 0.277 19 N C 0.151 175.767 175.510 0.177 0.000 1.126 19 N CA 0.022 53.167 53.050 0.159 0.000 0.978 19 N CB 1.981 40.557 38.487 0.149 0.000 1.106 19 N HN 0.833 nan 8.380 nan 0.000 0.461 20 T N -1.525 113.138 114.554 0.181 0.000 2.916 20 T HA 0.819 5.164 4.350 -0.007 0.000 0.292 20 T C 0.022 174.891 174.700 0.282 0.000 1.055 20 T CA -0.927 61.303 62.100 0.215 0.000 1.009 20 T CB 2.197 71.196 68.868 0.220 0.000 1.118 20 T HN 0.455 nan 8.240 nan 0.000 0.497 21 G N 0.534 109.510 108.800 0.294 0.000 2.720 21 G HA2 0.632 4.588 3.960 -0.007 0.000 0.295 21 G HA3 0.632 4.588 3.960 -0.007 0.000 0.295 21 G C -1.737 173.355 174.900 0.319 0.000 1.437 21 G CA -0.902 44.412 45.100 0.358 0.000 0.886 21 G HN 0.913 nan 8.290 nan 0.000 0.509 22 I N 0.847 121.639 120.570 0.369 0.000 2.498 22 I HA 0.356 4.522 4.170 -0.007 0.000 0.290 22 I C -1.589 174.870 176.117 0.571 0.000 1.032 22 I CA -0.880 60.656 61.300 0.394 0.000 1.073 22 I CB 2.515 40.623 38.000 0.179 0.000 1.251 22 I HN 0.555 nan 8.210 nan 0.000 0.426 23 Y N 7.105 127.621 120.300 0.360 0.000 2.332 23 Y HA 0.522 5.067 4.550 -0.007 0.000 0.326 23 Y C -1.013 174.929 175.900 0.071 0.000 0.978 23 Y CA -0.670 57.597 58.100 0.279 0.000 1.205 23 Y CB 1.131 39.797 38.460 0.342 0.000 1.131 23 Y HN 0.370 nan 8.280 nan 0.000 0.462 24 L N 7.756 128.701 121.223 -0.464 0.000 2.319 24 L HA 0.261 4.597 4.340 -0.007 0.000 0.280 24 L C 0.668 177.277 176.870 -0.435 0.000 1.099 24 L CA 0.210 54.778 54.840 -0.454 0.000 0.828 24 L CB 0.907 42.620 42.059 -0.577 0.000 1.150 24 L HN 0.786 nan 8.230 nan 0.000 0.442 25 I N 0.434 120.830 120.570 -0.290 0.000 2.810 25 I HA 0.112 4.278 4.170 -0.007 0.000 0.262 25 I C 0.543 176.568 176.117 -0.154 0.000 1.131 25 I CA 0.648 61.828 61.300 -0.201 0.000 1.453 25 I CB 0.317 38.176 38.000 -0.234 0.000 1.161 25 I HN 0.576 nan 8.210 nan 0.000 0.444 26 E N -0.008 120.102 120.200 -0.149 0.000 2.314 26 E HA 0.405 4.750 4.350 -0.007 0.000 0.272 26 E C -1.697 174.897 176.600 -0.010 0.000 0.884 26 E CA -0.438 55.926 56.400 -0.060 0.000 0.753 26 E CB 2.770 32.448 29.700 -0.038 0.000 1.213 26 E HN -0.039 nan 8.360 nan 0.000 0.432 27 C N 3.239 122.533 119.300 -0.010 0.000 2.397 27 C HA 0.724 5.180 4.460 -0.007 0.000 0.325 27 C C -1.129 173.886 174.990 0.043 0.000 1.201 27 C CA -0.634 58.372 59.018 -0.020 0.000 1.377 27 C CB -0.616 27.014 27.740 -0.182 0.000 2.038 27 C HN 0.681 nan 8.230 nan 0.000 0.457 28 Y N -0.467 119.731 120.300 -0.169 0.000 2.689 28 Y HA 0.694 5.240 4.550 -0.007 0.000 0.333 28 Y C 0.339 176.205 175.900 -0.057 0.000 1.190 28 Y CA -1.618 56.380 58.100 -0.170 0.000 1.063 28 Y CB -0.069 38.298 38.460 -0.156 0.000 1.294 28 Y HN 0.534 nan 8.280 nan 0.000 0.466 29 S N 0.182 115.930 115.700 0.079 0.000 3.550 29 S HA -0.234 4.232 4.470 -0.007 0.000 0.372 29 S C -0.380 174.232 174.600 0.020 0.000 0.966 29 S CA 0.673 58.896 58.200 0.038 0.000 1.229 29 S CB -1.581 61.611 63.200 -0.013 0.000 0.917 29 S HN 0.754 nan 8.310 nan 0.000 0.496 30 L N 2.115 123.361 121.223 0.038 0.000 2.485 30 L HA 0.160 4.496 4.340 -0.007 0.000 0.279 30 L C 0.285 177.246 176.870 0.151 0.000 1.124 30 L CA 0.043 54.904 54.840 0.035 0.000 0.888 30 L CB 0.359 42.303 42.059 -0.191 0.000 1.217 30 L HN 0.221 nan 8.230 nan 0.000 0.464 31 D N 4.171 124.653 120.400 0.137 0.000 2.412 31 D HA 0.041 4.677 4.640 -0.007 0.000 0.224 31 D C 0.635 177.062 176.300 0.212 0.000 1.093 31 D CA -0.306 53.789 54.000 0.158 0.000 0.850 31 D CB 1.038 41.894 40.800 0.094 0.000 1.046 31 D HN 0.542 nan 8.370 nan 0.000 0.507 32 D N 3.240 123.816 120.400 0.293 0.000 2.104 32 D HA -0.181 4.455 4.640 -0.007 0.000 0.194 32 D C 1.511 177.956 176.300 0.242 0.000 0.994 32 D CA 1.087 55.329 54.000 0.404 0.000 0.830 32 D CB 0.400 41.474 40.800 0.457 0.000 0.959 32 D HN 0.477 nan 8.370 nan 0.000 0.452 33 K N 0.516 120.970 120.400 0.090 0.000 1.991 33 K HA -0.118 4.198 4.320 -0.007 0.000 0.212 33 K C 2.054 178.683 176.600 0.048 0.000 1.049 33 K CA 1.467 57.755 56.287 0.003 0.000 0.932 33 K CB -0.113 32.384 32.500 -0.005 0.000 0.717 33 K HN 0.016 nan 8.250 nan 0.000 0.441 34 A N 0.464 123.326 122.820 0.070 0.000 2.119 34 A HA -0.074 4.242 4.320 -0.007 0.000 0.217 34 A C 0.166 177.806 177.584 0.093 0.000 1.153 34 A CA 0.849 52.924 52.037 0.062 0.000 0.692 34 A CB -0.190 18.835 19.000 0.042 0.000 0.799 34 A HN 0.504 nan 8.150 nan 0.000 0.458 35 E N -0.320 119.970 120.200 0.150 0.000 2.320 35 E HA -0.156 4.189 4.350 -0.007 0.000 0.234 35 E C 0.027 176.703 176.600 0.127 0.000 1.183 35 E CA 0.632 57.137 56.400 0.176 0.000 0.713 35 E CB -1.817 27.998 29.700 0.191 0.000 1.226 35 E HN 0.834 nan 8.360 nan 0.000 0.382 36 T N -2.169 112.447 114.554 0.103 0.000 2.887 36 T HA 0.810 5.155 4.350 -0.007 0.000 0.292 36 T C -0.479 174.279 174.700 0.097 0.000 1.087 36 T CA -0.778 61.349 62.100 0.045 0.000 1.009 36 T CB 1.821 70.664 68.868 -0.041 0.000 1.203 36 T HN 0.341 nan 8.240 nan 0.000 0.518 37 F N -1.487 118.370 119.950 -0.155 0.000 2.662 37 F HA 0.827 5.350 4.527 -0.007 0.000 0.312 37 F C -1.296 174.312 175.800 -0.320 0.000 1.113 37 F CA -1.325 56.532 58.000 -0.238 0.000 0.951 37 F CB 1.603 40.442 39.000 -0.269 0.000 1.344 37 F HN 0.610 nan 8.300 nan 0.000 0.462 38 K N 1.853 121.997 120.400 -0.428 0.000 2.164 38 K HA 0.749 5.065 4.320 -0.007 0.000 0.258 38 K C -1.649 174.581 176.600 -0.616 0.000 0.951 38 K CA -1.186 54.654 56.287 -0.745 0.000 0.844 38 K CB 2.656 34.411 32.500 -1.241 0.000 1.099 38 K HN 0.640 nan 8.250 nan 0.000 0.435 39 V N 2.397 122.027 119.914 -0.472 0.000 2.841 39 V HA 0.404 4.519 4.120 -0.007 0.000 0.310 39 V C -1.538 174.388 176.094 -0.280 0.000 1.090 39 V CA -0.720 61.419 62.300 -0.268 0.000 0.930 39 V CB 2.101 33.817 31.823 -0.178 0.000 1.014 39 V HN 0.809 nan 8.190 nan 0.000 0.425 40 N N 3.936 122.492 118.700 -0.239 0.000 2.410 40 N HA 0.841 5.577 4.740 -0.007 0.000 0.287 40 N C -1.017 174.205 175.510 -0.481 0.000 1.044 40 N CA 0.243 53.081 53.050 -0.353 0.000 0.881 40 N CB 2.123 40.535 38.487 -0.125 0.000 1.405 40 N HN 1.075 nan 8.380 nan 0.000 0.490 41 A N 2.239 124.603 122.820 -0.760 0.000 2.612 41 A HA 0.606 4.922 4.320 -0.007 0.000 0.293 41 A C -1.622 175.791 177.584 -0.285 0.000 1.075 41 A CA -0.575 51.140 52.037 -0.535 0.000 0.680 41 A CB 0.650 19.386 19.000 -0.441 0.000 1.279 41 A HN 0.400 nan 8.150 nan 0.000 0.411 42 F N 0.474 120.500 119.950 0.127 0.000 2.456 42 F HA 0.499 5.021 4.527 -0.007 0.000 0.358 42 F C 0.230 176.272 175.800 0.404 0.000 1.095 42 F CA -0.437 57.713 58.000 0.251 0.000 1.216 42 F CB 1.355 40.491 39.000 0.226 0.000 1.125 42 F HN 0.411 nan 8.300 nan 0.000 0.549 43 L N 4.435 126.068 121.223 0.684 0.000 2.305 43 L HA 0.549 4.885 4.340 -0.007 0.000 0.284 43 L C -0.236 176.868 176.870 0.391 0.000 1.013 43 L CA -0.198 54.943 54.840 0.503 0.000 0.819 43 L CB 1.124 43.417 42.059 0.390 0.000 1.227 43 L HN 0.548 nan 8.230 nan 0.000 0.417 44 S N 5.908 121.798 115.700 0.317 0.000 2.472 44 S HA 0.843 5.309 4.470 -0.007 0.000 0.303 44 S C -0.808 173.968 174.600 0.294 0.000 1.099 44 S CA -0.775 57.597 58.200 0.286 0.000 1.077 44 S CB 1.172 64.485 63.200 0.189 0.000 1.031 44 S HN 0.619 nan 8.310 nan 0.000 0.487 45 L N 2.196 123.649 121.223 0.384 0.000 2.410 45 L HA 0.708 5.043 4.340 -0.007 0.000 0.270 45 L C -0.270 176.877 176.870 0.462 0.000 0.983 45 L CA -0.578 54.475 54.840 0.355 0.000 0.822 45 L CB 2.249 44.429 42.059 0.202 0.000 1.285 45 L HN 0.767 nan 8.230 nan 0.000 0.409 46 S N 2.061 118.019 115.700 0.429 0.000 2.541 46 S HA 0.848 5.314 4.470 -0.007 0.000 0.280 46 S C -1.993 172.891 174.600 0.473 0.000 1.112 46 S CA -0.433 57.954 58.200 0.311 0.000 0.925 46 S CB 1.428 64.712 63.200 0.139 0.000 1.067 46 S HN 0.582 nan 8.310 nan 0.000 0.479 47 W N 2.635 123.984 121.300 0.081 0.000 3.298 47 W HA 0.600 5.256 4.660 -0.007 0.000 0.302 47 W C -1.800 174.768 176.519 0.081 0.000 1.255 47 W CA -0.916 56.480 57.345 0.085 0.000 1.196 47 W CB 0.271 29.805 29.460 0.124 0.000 1.364 47 W HN 0.600 nan 8.180 nan 0.000 0.566 48 K N 2.368 122.860 120.400 0.154 0.000 2.339 48 K HA 0.289 4.604 4.320 -0.007 0.000 0.286 48 K C -1.043 175.626 176.600 0.116 0.000 1.050 48 K CA 0.142 56.453 56.287 0.039 0.000 0.956 48 K CB 0.741 33.273 32.500 0.054 0.000 0.990 48 K HN 0.449 nan 8.250 nan 0.000 0.475 49 D N 3.792 124.199 120.400 0.012 0.000 2.421 49 D HA 0.229 4.865 4.640 -0.007 0.000 0.254 49 D C 0.236 176.549 176.300 0.021 0.000 1.238 49 D CA -0.350 53.694 54.000 0.072 0.000 0.919 49 D CB 0.743 41.637 40.800 0.157 0.000 1.152 49 D HN 0.576 nan 8.370 nan 0.000 0.552 50 R N 1.879 122.385 120.500 0.012 0.000 2.148 50 R HA 0.059 4.395 4.340 -0.007 0.000 0.227 50 R C 1.658 177.966 176.300 0.014 0.000 1.103 50 R CA 0.676 56.777 56.100 0.003 0.000 0.983 50 R CB 0.264 30.560 30.300 -0.007 0.000 0.874 50 R HN 0.336 nan 8.270 nan 0.000 0.451 51 R N 0.167 120.675 120.500 0.014 0.000 2.303 51 R HA -0.097 4.239 4.340 -0.007 0.000 0.225 51 R C 1.101 177.434 176.300 0.055 0.000 1.114 51 R CA 0.765 56.880 56.100 0.025 0.000 1.007 51 R CB -0.042 30.266 30.300 0.012 0.000 0.861 51 R HN 0.224 nan 8.270 nan 0.000 0.471 52 L N 0.140 121.401 121.223 0.064 0.000 2.818 52 L HA 0.280 4.616 4.340 -0.007 0.000 0.243 52 L C 0.458 177.472 176.870 0.240 0.000 1.185 52 L CA -0.639 54.276 54.840 0.125 0.000 0.988 52 L CB 0.375 42.467 42.059 0.054 0.000 1.292 52 L HN 0.054 nan 8.230 nan 0.000 0.519 53 A N 0.878 123.784 122.820 0.144 0.000 2.332 53 A HA 0.607 4.923 4.320 -0.007 0.000 0.258 53 A C -0.471 177.235 177.584 0.202 0.000 1.087 53 A CA 0.027 52.109 52.037 0.075 0.000 0.802 53 A CB 0.262 19.248 19.000 -0.023 0.000 1.042 53 A HN 0.288 nan 8.150 nan 0.000 0.489 54 F N -1.389 118.580 119.950 0.032 0.000 2.713 54 F HA 0.592 5.115 4.527 -0.008 0.000 0.311 54 F C -1.195 174.615 175.800 0.017 0.000 1.141 54 F CA -1.405 56.614 58.000 0.031 0.000 0.939 54 F CB 1.189 40.215 39.000 0.043 0.000 1.325 54 F HN 0.380 nan 8.300 nan 0.000 0.453 55 D N 2.395 122.903 120.400 0.179 0.000 2.329 55 D HA 0.414 5.050 4.640 -0.007 0.000 0.232 55 D C -1.941 174.476 176.300 0.194 0.000 1.088 55 D CA -2.282 51.769 54.000 0.084 0.000 0.835 55 D CB 2.157 42.993 40.800 0.061 0.000 1.078 55 D HN 0.208 nan 8.370 nan 0.000 0.495 56 P HA -0.186 nan 4.420 nan 0.000 0.214 56 P C 1.657 179.017 177.300 0.100 0.000 1.163 56 P CA 0.733 63.932 63.100 0.166 0.000 0.889 56 P CB 0.328 32.078 31.700 0.084 0.000 0.790 57 V N -0.027 119.923 119.914 0.059 0.000 2.250 57 V HA -0.283 3.832 4.120 -0.007 0.000 0.253 57 V C 2.244 178.364 176.094 0.044 0.000 1.065 57 V CA 1.972 64.297 62.300 0.041 0.000 1.039 57 V CB -1.044 30.794 31.823 0.026 0.000 0.647 57 V HN 0.134 nan 8.190 nan 0.000 0.446 58 R N -0.310 120.223 120.500 0.056 0.000 2.320 58 R HA 0.076 4.412 4.340 -0.007 0.000 0.211 58 R C 1.671 178.004 176.300 0.054 0.000 0.931 58 R CA 0.877 57.007 56.100 0.049 0.000 1.071 58 R CB 0.161 30.491 30.300 0.050 0.000 1.025 58 R HN 0.701 nan 8.270 nan 0.000 0.495 59 S N -3.000 112.740 115.700 0.066 0.000 2.820 59 S HA 0.177 4.643 4.470 -0.007 0.000 0.265 59 S C 1.147 175.753 174.600 0.010 0.000 1.043 59 S CA 0.382 58.603 58.200 0.036 0.000 1.245 59 S CB 1.144 64.370 63.200 0.042 0.000 1.187 59 S HN 0.327 nan 8.310 nan 0.000 0.673 60 G N 0.911 109.729 108.800 0.030 0.000 2.363 60 G HA2 -0.252 3.703 3.960 -0.007 0.000 0.238 60 G HA3 -0.252 3.703 3.960 -0.007 0.000 0.238 60 G C 0.117 175.028 174.900 0.020 0.000 1.062 60 G CA 0.146 45.255 45.100 0.015 0.000 0.629 60 G HN 1.202 nan 8.290 nan 0.000 0.514 61 V N 1.196 121.122 119.914 0.019 0.000 2.483 61 V HA 0.694 4.810 4.120 -0.007 0.000 0.295 61 V C 1.573 177.730 176.094 0.106 0.000 1.035 61 V CA -0.006 62.302 62.300 0.014 0.000 0.896 61 V CB 1.551 33.331 31.823 -0.072 0.000 0.986 61 V HN 0.356 nan 8.190 nan 0.000 0.447 62 R N 3.295 123.851 120.500 0.093 0.000 2.115 62 R HA 0.128 4.463 4.340 -0.007 0.000 0.230 62 R C 0.027 176.460 176.300 0.223 0.000 1.111 62 R CA 0.914 57.096 56.100 0.137 0.000 0.976 62 R CB 0.028 30.369 30.300 0.069 0.000 0.870 62 R HN 0.533 nan 8.270 nan 0.000 0.445 63 V N 0.394 120.393 119.914 0.143 0.000 2.823 63 V HA 0.316 4.432 4.120 -0.007 0.000 0.312 63 V C -0.536 175.528 176.094 -0.050 0.000 1.072 63 V CA -1.109 61.281 62.300 0.150 0.000 0.937 63 V CB 2.479 34.348 31.823 0.076 0.000 1.013 63 V HN 0.030 nan 8.190 nan 0.000 0.430 64 K N 1.394 121.691 120.400 -0.171 0.000 2.138 64 K HA 0.600 4.916 4.320 -0.007 0.000 0.263 64 K C -0.597 175.877 176.600 -0.209 0.000 0.965 64 K CA -0.504 55.552 56.287 -0.386 0.000 0.868 64 K CB 1.868 33.928 32.500 -0.734 0.000 1.083 64 K HN 0.655 nan 8.250 nan 0.000 0.443 65 T N 2.320 116.715 114.554 -0.265 0.000 2.795 65 T HA 0.387 4.732 4.350 -0.007 0.000 0.282 65 T C -1.017 173.543 174.700 -0.233 0.000 0.980 65 T CA -0.276 61.736 62.100 -0.146 0.000 1.012 65 T CB 0.205 69.008 68.868 -0.108 0.000 0.936 65 T HN 0.264 nan 8.240 nan 0.000 0.457 66 Y N 0.878 121.161 120.300 -0.028 0.000 2.562 66 Y HA 0.434 4.980 4.550 -0.006 0.000 0.343 66 Y C 0.572 176.481 175.900 0.015 0.000 1.025 66 Y CA -1.209 56.888 58.100 -0.004 0.000 1.082 66 Y CB 1.355 39.829 38.460 0.024 0.000 1.264 66 Y HN 0.417 nan 8.280 nan 0.000 0.478 67 E N 2.795 123.119 120.200 0.207 0.000 2.249 67 E HA 0.202 4.547 4.350 -0.007 0.000 0.280 67 E C -1.880 174.814 176.600 0.157 0.000 1.016 67 E CA -1.917 54.565 56.400 0.136 0.000 0.830 67 E CB 1.260 31.016 29.700 0.093 0.000 1.081 67 E HN 0.376 nan 8.360 nan 0.000 0.395 68 P HA -0.273 nan 4.420 nan 0.000 0.222 68 P C 0.991 178.359 177.300 0.112 0.000 1.159 68 P CA 1.750 64.938 63.100 0.146 0.000 0.920 68 P CB 0.248 32.023 31.700 0.126 0.000 0.793 69 E N -0.675 119.579 120.200 0.091 0.000 2.418 69 E HA -0.033 4.312 4.350 -0.007 0.000 0.197 69 E C 1.782 178.434 176.600 0.088 0.000 1.026 69 E CA 1.166 57.609 56.400 0.073 0.000 0.862 69 E CB -1.063 28.672 29.700 0.058 0.000 0.799 69 E HN 0.222 nan 8.360 nan 0.000 0.518 70 A N 1.903 124.795 122.820 0.119 0.000 2.014 70 A HA 0.158 4.474 4.320 -0.007 0.000 0.218 70 A C 1.613 179.249 177.584 0.086 0.000 1.163 70 A CA 0.874 52.994 52.037 0.139 0.000 0.652 70 A CB -0.477 18.673 19.000 0.250 0.000 0.808 70 A HN 0.444 nan 8.150 nan 0.000 0.449 71 I N -7.341 113.266 120.570 0.062 0.000 2.934 71 I HA 0.649 4.815 4.170 -0.007 0.000 0.306 71 I C -0.493 175.727 176.117 0.172 0.000 1.110 71 I CA -1.456 59.873 61.300 0.048 0.000 1.019 71 I CB 1.281 39.209 38.000 -0.119 0.000 1.227 71 I HN 0.187 nan 8.210 nan 0.000 0.434 72 W N 5.269 126.596 121.300 0.045 0.000 2.210 72 W HA 0.586 5.243 4.660 -0.005 0.000 0.330 72 W C -1.189 175.380 176.519 0.084 0.000 1.334 72 W CA 0.115 57.484 57.345 0.040 0.000 1.227 72 W CB 0.520 29.996 29.460 0.027 0.000 1.178 72 W HN 0.357 nan 8.180 nan 0.000 0.560 73 I N 8.860 128.971 120.570 -0.764 0.000 2.533 73 I HA 0.263 4.428 4.170 -0.007 0.000 0.290 73 I C -1.805 173.283 176.117 -1.715 0.000 1.056 73 I CA -2.390 58.327 61.300 -0.971 0.000 1.057 73 I CB 2.169 39.897 38.000 -0.453 0.000 1.240 73 I HN 0.241 nan 8.210 nan 0.000 0.423 74 P HA 0.150 nan 4.420 nan 0.000 0.275 74 P C -0.879 175.907 177.300 -0.857 0.000 1.227 74 P CA -0.317 61.907 63.100 -1.459 0.000 0.781 74 P CB 0.613 31.666 31.700 -1.078 0.000 0.906 75 E N 2.223 122.068 120.200 -0.591 0.000 1.791 75 E HA 0.139 4.485 4.350 -0.007 0.000 0.263 75 E C -0.011 176.387 176.600 -0.336 0.000 1.213 75 E CA -0.304 55.858 56.400 -0.397 0.000 0.991 75 E CB -0.207 29.330 29.700 -0.271 0.000 1.068 75 E HN 0.275 nan 8.360 nan 0.000 0.417 76 I N 2.859 123.204 120.570 -0.376 0.000 2.474 76 I HA 0.227 4.393 4.170 -0.007 0.000 0.287 76 I C 0.720 176.629 176.117 -0.346 0.000 1.048 76 I CA -0.021 61.073 61.300 -0.342 0.000 1.383 76 I CB 0.670 38.441 38.000 -0.380 0.000 1.412 76 I HN 0.335 nan 8.210 nan 0.000 0.531 77 R N 4.212 124.524 120.500 -0.313 0.000 2.888 77 R HA 0.594 4.930 4.340 -0.007 0.000 0.266 77 R C -1.273 174.825 176.300 -0.336 0.000 1.020 77 R CA -0.777 55.154 56.100 -0.282 0.000 0.963 77 R CB 1.839 32.063 30.300 -0.127 0.000 1.197 77 R HN 0.187 nan 8.270 nan 0.000 0.481 78 F N 0.135 120.039 119.950 -0.077 0.000 2.385 78 F HA 0.174 4.697 4.527 -0.006 0.000 0.336 78 F C 1.444 177.260 175.800 0.028 0.000 1.100 78 F CA -0.509 57.474 58.000 -0.028 0.000 1.116 78 F CB 1.109 40.067 39.000 -0.069 0.000 1.166 78 F HN 0.201 nan 8.300 nan 0.000 0.511 79 V N 1.476 121.555 119.914 0.276 0.000 2.256 79 V HA -0.217 3.899 4.120 -0.007 0.000 0.240 79 V C 1.462 177.664 176.094 0.180 0.000 1.036 79 V CA 1.486 63.904 62.300 0.198 0.000 1.008 79 V CB -0.400 31.534 31.823 0.186 0.000 0.648 79 V HN 0.811 nan 8.190 nan 0.000 0.453 80 N N 1.947 120.788 118.700 0.234 0.000 2.843 80 N HA 0.088 4.824 4.740 -0.007 0.000 0.284 80 N C -0.269 175.270 175.510 0.048 0.000 1.274 80 N CA 0.103 53.245 53.050 0.154 0.000 1.045 80 N CB 0.031 38.655 38.487 0.229 0.000 1.370 80 N HN 0.465 nan 8.380 nan 0.000 0.525 81 V N -3.340 116.595 119.914 0.036 0.000 2.966 81 V HA 0.377 4.493 4.120 -0.007 0.000 0.317 81 V C 1.139 177.219 176.094 -0.023 0.000 1.070 81 V CA -0.816 61.459 62.300 -0.041 0.000 1.008 81 V CB 1.789 33.582 31.823 -0.049 0.000 1.070 81 V HN 0.033 nan 8.190 nan 0.000 0.457 82 E N 1.703 121.872 120.200 -0.052 0.000 2.016 82 E HA -0.018 4.328 4.350 -0.007 0.000 0.190 82 E C -0.093 176.498 176.600 -0.014 0.000 0.985 82 E CA 1.386 57.767 56.400 -0.032 0.000 0.802 82 E CB 0.045 29.716 29.700 -0.048 0.000 0.762 82 E HN 0.852 nan 8.360 nan 0.000 0.448 83 N N -0.703 117.987 118.700 -0.017 0.000 2.312 83 N HA 0.386 5.122 4.740 -0.007 0.000 0.296 83 N C -1.229 174.291 175.510 0.016 0.000 1.193 83 N CA -0.374 52.677 53.050 0.001 0.000 0.773 83 N CB 1.598 40.085 38.487 0.000 0.000 1.435 83 N HN 0.111 nan 8.380 nan 0.000 0.484 84 A N 1.090 123.928 122.820 0.029 0.000 2.600 84 A HA -0.046 4.270 4.320 -0.007 0.000 0.244 84 A C 0.556 178.176 177.584 0.061 0.000 1.016 84 A CA 0.279 52.345 52.037 0.048 0.000 0.778 84 A CB -0.415 18.604 19.000 0.032 0.000 0.920 84 A HN 0.776 nan 8.150 nan 0.000 0.513 85 R N 2.242 122.802 120.500 0.101 0.000 2.817 85 R HA 0.129 4.465 4.340 -0.007 0.000 0.264 85 R C -1.000 175.381 176.300 0.135 0.000 1.009 85 R CA -0.087 56.091 56.100 0.130 0.000 1.133 85 R CB 0.330 30.750 30.300 0.199 0.000 1.013 85 R HN 0.536 nan 8.270 nan 0.000 0.453 86 D N 0.667 121.162 120.400 0.159 0.000 2.313 86 D HA 0.375 5.011 4.640 -0.007 0.000 0.239 86 D C -0.984 175.436 176.300 0.200 0.000 1.142 86 D CA 0.148 54.233 54.000 0.141 0.000 0.847 86 D CB 1.502 42.366 40.800 0.106 0.000 1.082 86 D HN 0.653 nan 8.370 nan 0.000 0.480 87 A N 3.130 126.055 122.820 0.174 0.000 2.356 87 A HA 0.509 4.825 4.320 -0.007 0.000 0.310 87 A C -0.903 176.775 177.584 0.157 0.000 1.075 87 A CA -0.818 51.347 52.037 0.214 0.000 0.746 87 A CB 1.230 20.359 19.000 0.216 0.000 1.221 87 A HN 0.312 nan 8.150 nan 0.000 0.443 88 D N 1.475 121.969 120.400 0.157 0.000 2.381 88 D HA 0.407 5.043 4.640 -0.007 0.000 0.235 88 D C -0.313 176.041 176.300 0.090 0.000 1.068 88 D CA 0.004 54.069 54.000 0.109 0.000 0.832 88 D CB 1.775 42.630 40.800 0.092 0.000 1.101 88 D HN 0.215 nan 8.370 nan 0.000 0.515 89 V N 3.653 123.596 119.914 0.049 0.000 2.458 89 V HA -0.041 4.075 4.120 -0.007 0.000 0.287 89 V C 1.449 177.509 176.094 -0.058 0.000 1.009 89 V CA 0.252 62.519 62.300 -0.055 0.000 1.091 89 V CB 1.081 32.876 31.823 -0.047 0.000 0.960 89 V HN 0.452 nan 8.190 nan 0.000 0.476 90 V N 3.699 123.555 119.914 -0.096 0.000 2.535 90 V HA 0.091 4.207 4.120 -0.007 0.000 0.246 90 V C 0.546 176.583 176.094 -0.095 0.000 1.045 90 V CA 1.511 63.778 62.300 -0.054 0.000 1.058 90 V CB -0.132 31.677 31.823 -0.024 0.000 0.689 90 V HN 1.095 nan 8.190 nan 0.000 0.461 91 D N -1.754 118.548 120.400 -0.163 0.000 2.734 91 D HA 0.310 4.946 4.640 -0.007 0.000 0.224 91 D C -1.458 174.760 176.300 -0.136 0.000 1.222 91 D CA -0.396 53.531 54.000 -0.122 0.000 0.761 91 D CB 1.045 41.778 40.800 -0.112 0.000 1.569 91 D HN 0.053 nan 8.370 nan 0.000 0.477 92 I N 2.508 123.054 120.570 -0.039 0.000 2.439 92 I HA 0.374 4.540 4.170 -0.007 0.000 0.283 92 I C -0.475 175.678 176.117 0.059 0.000 1.023 92 I CA -0.694 60.628 61.300 0.036 0.000 1.100 92 I CB 1.883 39.965 38.000 0.136 0.000 1.238 92 I HN 0.222 nan 8.210 nan 0.000 0.445 93 S N 5.062 120.780 115.700 0.031 0.000 2.451 93 S HA 0.575 5.041 4.470 -0.007 0.000 0.301 93 S C -0.259 174.375 174.600 0.057 0.000 1.116 93 S CA -0.564 57.661 58.200 0.042 0.000 1.093 93 S CB 1.988 65.194 63.200 0.010 0.000 1.017 93 S HN 0.293 nan 8.310 nan 0.000 0.482 94 V N 3.732 123.732 119.914 0.144 0.000 2.384 94 V HA 0.459 4.575 4.120 -0.007 0.000 0.287 94 V C 0.310 176.589 176.094 0.307 0.000 1.020 94 V CA -0.822 61.594 62.300 0.194 0.000 0.850 94 V CB 1.462 33.481 31.823 0.328 0.000 0.987 94 V HN 0.963 nan 8.190 nan 0.000 0.436 95 S N 4.856 120.659 115.700 0.172 0.000 2.610 95 S HA 0.411 4.876 4.470 -0.007 0.000 0.273 95 S C -1.802 172.772 174.600 -0.044 0.000 1.274 95 S CA -1.323 56.952 58.200 0.125 0.000 1.023 95 S CB 1.374 64.588 63.200 0.023 0.000 0.962 95 S HN 0.502 nan 8.310 nan 0.000 0.523 96 P HA -0.198 nan 4.420 nan 0.000 0.218 96 P C 1.093 178.062 177.300 -0.550 0.000 1.146 96 P CA 1.553 63.913 63.100 -1.234 0.000 0.820 96 P CB -0.123 31.048 31.700 -0.881 0.000 0.778 97 D N -1.459 118.780 120.400 -0.268 0.000 2.312 97 D HA -0.047 4.589 4.640 -0.007 0.000 0.211 97 D C 1.376 177.623 176.300 -0.088 0.000 0.964 97 D CA 1.311 55.223 54.000 -0.146 0.000 0.877 97 D CB -0.674 40.067 40.800 -0.098 0.000 0.924 97 D HN 0.266 nan 8.370 nan 0.000 0.515 98 G N -0.136 108.626 108.800 -0.064 0.000 2.138 98 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.193 98 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.193 98 G C 0.169 175.029 174.900 -0.068 0.000 0.998 98 G CA 0.123 45.217 45.100 -0.011 0.000 0.668 98 G HN 0.399 nan 8.290 nan 0.000 0.516 99 T N 1.239 115.746 114.554 -0.079 0.000 2.834 99 T HA 0.451 4.797 4.350 -0.007 0.000 0.298 99 T C 0.622 175.197 174.700 -0.208 0.000 0.966 99 T CA 0.112 62.131 62.100 -0.135 0.000 1.141 99 T CB 1.737 70.557 68.868 -0.079 0.000 0.905 99 T HN 0.415 nan 8.240 nan 0.000 0.535 100 V N 5.521 125.156 119.914 -0.464 0.000 2.439 100 V HA 0.306 4.422 4.120 -0.007 0.000 0.282 100 V C 0.217 176.030 176.094 -0.467 0.000 1.039 100 V CA -0.680 61.261 62.300 -0.599 0.000 0.913 100 V CB 1.485 32.574 31.823 -1.224 0.000 0.983 100 V HN 0.779 nan 8.190 nan 0.000 0.460 101 Q N 3.755 123.432 119.800 -0.205 0.000 2.368 101 Q HA 0.393 4.729 4.340 -0.007 0.000 0.263 101 Q C -1.520 174.511 176.000 0.052 0.000 1.009 101 Q CA -0.509 55.263 55.803 -0.051 0.000 0.818 101 Q CB 2.329 31.051 28.738 -0.026 0.000 1.239 101 Q HN 0.773 nan 8.270 nan 0.000 0.464 102 Y N 3.308 123.622 120.300 0.023 0.000 2.352 102 Y HA 0.530 5.076 4.550 -0.006 0.000 0.339 102 Y C -1.693 174.258 175.900 0.084 0.000 0.992 102 Y CA -1.123 57.041 58.100 0.108 0.000 1.100 102 Y CB 0.963 39.601 38.460 0.297 0.000 1.192 102 Y HN 0.529 nan 8.280 nan 0.000 0.458 103 L N 7.107 128.101 121.223 -0.382 0.000 2.376 103 L HA 0.478 4.814 4.340 -0.007 0.000 0.275 103 L C -1.265 175.388 176.870 -0.362 0.000 0.987 103 L CA -0.424 54.250 54.840 -0.276 0.000 0.828 103 L CB 1.613 43.505 42.059 -0.277 0.000 1.249 103 L HN 0.808 nan 8.230 nan 0.000 0.409 104 E N 4.154 124.334 120.200 -0.034 0.000 2.312 104 E HA 0.603 4.949 4.350 -0.007 0.000 0.267 104 E C -1.178 175.670 176.600 0.414 0.000 0.894 104 E CA -1.105 55.373 56.400 0.130 0.000 0.773 104 E CB 2.081 31.933 29.700 0.253 0.000 1.241 104 E HN 0.513 nan 8.360 nan 0.000 0.432 105 R N 2.247 122.967 120.500 0.366 0.000 2.393 105 R HA 0.468 4.803 4.340 -0.007 0.000 0.310 105 R C -1.309 175.153 176.300 0.270 0.000 0.968 105 R CA -0.568 55.723 56.100 0.319 0.000 0.867 105 R CB 0.734 31.142 30.300 0.181 0.000 1.124 105 R HN 0.609 nan 8.270 nan 0.000 0.450 106 F N 0.402 120.422 119.950 0.116 0.000 2.620 106 F HA 0.730 5.254 4.527 -0.006 0.000 0.320 106 F C -1.248 174.568 175.800 0.028 0.000 1.069 106 F CA -0.956 57.101 58.000 0.095 0.000 0.953 106 F CB 1.836 40.934 39.000 0.164 0.000 1.322 106 F HN 0.400 nan 8.300 nan 0.000 0.479 107 S N 1.049 116.803 115.700 0.090 0.000 2.541 107 S HA 0.972 5.437 4.470 -0.007 0.000 0.280 107 S C -1.079 173.577 174.600 0.094 0.000 1.112 107 S CA -0.304 57.865 58.200 -0.052 0.000 0.925 107 S CB 1.360 64.550 63.200 -0.015 0.000 1.067 107 S HN 1.746 nan 8.310 nan 0.000 0.479 108 A N 1.611 124.404 122.820 -0.045 0.000 2.612 108 A HA 0.830 5.146 4.320 -0.007 0.000 0.293 108 A C -1.024 176.391 177.584 -0.281 0.000 1.075 108 A CA -0.987 50.981 52.037 -0.115 0.000 0.680 108 A CB 1.495 20.403 19.000 -0.153 0.000 1.279 108 A HN 0.926 nan 8.150 nan 0.000 0.411 109 R N 1.133 121.474 120.500 -0.264 0.000 2.215 109 R HA 0.593 4.928 4.340 -0.007 0.000 0.336 109 R C -1.492 174.590 176.300 -0.364 0.000 0.996 109 R CA -0.164 55.737 56.100 -0.331 0.000 0.847 109 R CB 0.835 31.007 30.300 -0.212 0.000 1.127 109 R HN 0.510 nan 8.270 nan 0.000 0.465 110 V N 5.792 125.353 119.914 -0.589 0.000 2.427 110 V HA 0.289 4.405 4.120 -0.007 0.000 0.286 110 V C -0.088 175.799 176.094 -0.344 0.000 1.034 110 V CA -0.962 61.001 62.300 -0.562 0.000 0.893 110 V CB 1.555 32.759 31.823 -1.032 0.000 0.982 110 V HN 0.620 nan 8.190 nan 0.000 0.452 111 L N 3.884 125.033 121.223 -0.123 0.000 2.290 111 L HA 0.591 4.927 4.340 -0.007 0.000 0.284 111 L C 0.180 177.104 176.870 0.091 0.000 1.078 111 L CA 0.765 55.604 54.840 -0.001 0.000 0.815 111 L CB 1.154 43.229 42.059 0.028 0.000 1.162 111 L HN 0.831 nan 8.230 nan 0.000 0.435 112 S N 6.111 121.894 115.700 0.138 0.000 2.584 112 S HA 0.455 4.921 4.470 -0.007 0.000 0.282 112 S C -2.708 171.988 174.600 0.161 0.000 1.138 112 S CA -0.692 57.624 58.200 0.194 0.000 0.987 112 S CB 1.647 65.019 63.200 0.287 0.000 1.137 112 S HN 0.391 nan 8.310 nan 0.000 0.457 113 P HA 0.354 nan 4.420 nan 0.000 0.271 113 P C -1.003 176.348 177.300 0.086 0.000 1.218 113 P CA -0.356 62.825 63.100 0.136 0.000 0.780 113 P CB 0.493 32.270 31.700 0.129 0.000 0.901 114 L N 1.526 122.778 121.223 0.050 0.000 2.342 114 L HA 0.455 4.791 4.340 -0.007 0.000 0.271 114 L C 0.386 177.139 176.870 -0.196 0.000 1.008 114 L CA -0.847 53.881 54.840 -0.186 0.000 0.818 114 L CB 1.563 43.315 42.059 -0.511 0.000 1.296 114 L HN 0.249 nan 8.230 nan 0.000 0.427 115 D N 0.957 121.234 120.400 -0.207 0.000 2.396 115 D HA 0.222 4.858 4.640 -0.007 0.000 0.225 115 D C 0.107 176.366 176.300 -0.069 0.000 1.121 115 D CA -0.144 53.808 54.000 -0.080 0.000 0.853 115 D CB 0.767 41.513 40.800 -0.089 0.000 1.043 115 D HN 0.265 nan 8.370 nan 0.000 0.500 116 F N 2.228 122.418 119.950 0.400 0.000 2.797 116 F HA 0.220 4.742 4.527 -0.007 0.000 0.302 116 F C 2.283 178.355 175.800 0.453 0.000 1.130 116 F CA -0.197 58.046 58.000 0.405 0.000 1.387 116 F CB 0.072 39.240 39.000 0.280 0.000 1.107 116 F HN 0.283 nan 8.300 nan 0.000 0.577 117 R N 0.526 121.312 120.500 0.477 0.000 2.140 117 R HA -0.183 4.153 4.340 -0.007 0.000 0.250 117 R C 1.280 177.816 176.300 0.393 0.000 1.150 117 R CA 1.642 57.962 56.100 0.366 0.000 0.966 117 R CB -0.173 30.115 30.300 -0.020 0.000 0.869 117 R HN 0.237 nan 8.270 nan 0.000 0.445 118 R N -0.967 119.693 120.500 0.266 0.000 2.586 118 R HA 0.072 4.407 4.340 -0.007 0.000 0.336 118 R C -0.686 175.855 176.300 0.401 0.000 1.060 118 R CA -0.381 55.850 56.100 0.220 0.000 1.079 118 R CB 0.363 30.704 30.300 0.069 0.000 1.317 118 R HN 0.142 nan 8.270 nan 0.000 0.568 119 Y N 3.834 124.288 120.300 0.257 0.000 2.717 119 Y HA 0.011 4.557 4.550 -0.007 0.000 0.330 119 Y C -1.741 174.172 175.900 0.022 0.000 1.217 119 Y CA -1.452 56.721 58.100 0.122 0.000 1.506 119 Y CB 0.830 39.427 38.460 0.228 0.000 1.268 119 Y HN 0.013 nan 8.280 nan 0.000 0.561 120 P HA 0.127 nan 4.420 nan 0.000 0.262 120 P C -0.704 176.000 177.300 -0.993 0.000 1.651 120 P CA 0.212 62.416 63.100 -1.494 0.000 1.119 120 P CB -0.367 29.890 31.700 -2.404 0.000 1.552 121 F N 0.967 120.855 119.950 -0.103 0.000 2.819 121 F HA 0.162 4.685 4.527 -0.007 0.000 0.294 121 F C 1.081 176.930 175.800 0.082 0.000 1.166 121 F CA -0.792 57.180 58.000 -0.046 0.000 1.374 121 F CB -0.102 38.827 39.000 -0.119 0.000 0.956 121 F HN -0.045 nan 8.300 nan 0.000 0.509 122 D N -0.775 119.712 120.400 0.144 0.000 2.388 122 D HA 0.451 5.087 4.640 -0.007 0.000 0.254 122 D C -0.204 176.211 176.300 0.192 0.000 1.111 122 D CA -0.308 53.802 54.000 0.183 0.000 0.993 122 D CB 1.815 42.724 40.800 0.182 0.000 1.118 122 D HN -0.057 nan 8.370 nan 0.000 0.502 123 S N -0.486 115.324 115.700 0.183 0.000 2.632 123 S HA 0.520 4.986 4.470 -0.007 0.000 0.289 123 S C -0.788 173.887 174.600 0.126 0.000 1.115 123 S CA -0.851 57.468 58.200 0.197 0.000 0.889 123 S CB 2.161 65.442 63.200 0.135 0.000 1.116 123 S HN 0.435 nan 8.310 nan 0.000 0.486 124 Q N 0.650 120.492 119.800 0.071 0.000 2.462 124 Q HA 0.503 4.839 4.340 -0.007 0.000 0.285 124 Q C -1.456 174.483 176.000 -0.101 0.000 1.035 124 Q CA -0.584 55.192 55.803 -0.046 0.000 0.799 124 Q CB 2.078 30.724 28.738 -0.153 0.000 1.452 124 Q HN 0.642 nan 8.270 nan 0.000 0.404 125 T N 1.841 116.319 114.554 -0.126 0.000 2.842 125 T HA 0.517 4.863 4.350 -0.007 0.000 0.308 125 T C 0.225 174.726 174.700 -0.331 0.000 1.041 125 T CA -0.445 61.522 62.100 -0.222 0.000 0.964 125 T CB 0.193 68.937 68.868 -0.206 0.000 0.972 125 T HN 0.234 nan 8.240 nan 0.000 0.460 126 L N 4.010 125.014 121.223 -0.364 0.000 2.395 126 L HA 0.454 4.790 4.340 -0.007 0.000 0.269 126 L C 0.577 177.237 176.870 -0.349 0.000 1.133 126 L CA -0.774 53.883 54.840 -0.305 0.000 0.812 126 L CB 0.417 42.133 42.059 -0.571 0.000 1.125 126 L HN 0.524 nan 8.230 nan 0.000 0.452 127 H N 3.334 122.403 119.070 -0.002 0.000 2.524 127 H HA 0.523 5.075 4.556 -0.007 0.000 0.353 127 H C -0.718 174.556 175.328 -0.090 0.000 1.136 127 H CA -0.562 55.392 56.048 -0.157 0.000 1.193 127 H CB 2.547 31.996 29.762 -0.522 0.000 1.558 127 H HN 0.408 nan 8.280 nan 0.000 0.515 128 I N 3.537 124.156 120.570 0.081 0.000 2.382 128 I HA 0.122 4.288 4.170 -0.007 0.000 0.286 128 I C -0.889 175.296 176.117 0.114 0.000 1.002 128 I CA -0.700 60.680 61.300 0.133 0.000 1.135 128 I CB 0.807 38.965 38.000 0.262 0.000 1.288 128 I HN 0.368 nan 8.210 nan 0.000 0.448 129 Y N 6.440 126.949 120.300 0.349 0.000 2.404 129 Y HA 0.392 4.938 4.550 -0.007 0.000 0.344 129 Y C 0.214 176.261 175.900 0.245 0.000 0.970 129 Y CA -0.566 57.707 58.100 0.289 0.000 1.180 129 Y CB 0.672 39.245 38.460 0.187 0.000 1.138 129 Y HN 0.341 nan 8.280 nan 0.000 0.510 130 L N 5.269 126.694 121.223 0.337 0.000 2.349 130 L HA 0.424 4.760 4.340 -0.007 0.000 0.275 130 L C -0.176 176.744 176.870 0.084 0.000 1.115 130 L CA -0.266 54.616 54.840 0.071 0.000 0.820 130 L CB 1.211 43.302 42.059 0.054 0.000 1.135 130 L HN 0.654 nan 8.230 nan 0.000 0.445 131 I N 2.599 123.149 120.570 -0.033 0.000 2.969 131 I HA 0.629 4.794 4.170 -0.007 0.000 0.307 131 I C -1.432 174.629 176.117 -0.092 0.000 1.149 131 I CA -0.608 60.684 61.300 -0.014 0.000 1.008 131 I CB 2.692 40.713 38.000 0.035 0.000 1.232 131 I HN 0.298 nan 8.210 nan 0.000 0.435 132 V N 5.746 125.605 119.914 -0.091 0.000 3.012 132 V HA 0.591 4.707 4.120 -0.007 0.000 0.307 132 V C -1.340 174.680 176.094 -0.124 0.000 1.166 132 V CA -0.562 61.664 62.300 -0.122 0.000 0.974 132 V CB 2.218 33.961 31.823 -0.133 0.000 1.040 132 V HN 0.842 nan 8.190 nan 0.000 0.428 133 R N 3.888 124.318 120.500 -0.118 0.000 2.445 133 R HA 0.684 5.020 4.340 -0.007 0.000 0.308 133 R C -0.496 175.754 176.300 -0.084 0.000 0.961 133 R CA -0.291 55.739 56.100 -0.117 0.000 0.862 133 R CB 1.771 32.009 30.300 -0.103 0.000 1.144 133 R HN 0.737 nan 8.270 nan 0.000 0.447 134 S N 2.660 118.308 115.700 -0.087 0.000 2.576 134 S HA 0.160 4.626 4.470 -0.007 0.000 0.276 134 S C 0.526 175.104 174.600 -0.038 0.000 1.339 134 S CA -0.647 57.519 58.200 -0.056 0.000 1.039 134 S CB 1.079 64.239 63.200 -0.067 0.000 0.902 134 S HN 0.493 nan 8.310 nan 0.000 0.516 135 V N 0.809 120.714 119.914 -0.015 0.000 3.513 135 V HA 0.408 4.524 4.120 -0.007 0.000 0.297 135 V C 1.092 177.170 176.094 -0.026 0.000 1.058 135 V CA -0.387 61.909 62.300 -0.006 0.000 1.003 135 V CB 0.338 32.177 31.823 0.027 0.000 1.236 135 V HN 0.788 nan 8.190 nan 0.000 0.436 136 D N 0.353 120.739 120.400 -0.024 0.000 2.103 136 D HA -0.131 4.505 4.640 -0.007 0.000 0.199 136 D C 1.979 178.255 176.300 -0.040 0.000 0.978 136 D CA 1.842 55.824 54.000 -0.030 0.000 0.829 136 D CB -0.084 40.702 40.800 -0.024 0.000 0.981 136 D HN 0.934 nan 8.370 nan 0.000 0.464 137 T N -1.954 112.569 114.554 -0.051 0.000 3.072 137 T HA -0.021 4.324 4.350 -0.007 0.000 0.266 137 T C 0.942 175.597 174.700 -0.075 0.000 1.127 137 T CA 0.133 62.194 62.100 -0.065 0.000 1.107 137 T CB -0.188 68.630 68.868 -0.082 0.000 0.910 137 T HN 0.314 nan 8.240 nan 0.000 0.513 138 R N -0.830 119.625 120.500 -0.075 0.000 2.774 138 R HA 0.412 4.748 4.340 -0.007 0.000 0.279 138 R C -2.279 173.986 176.300 -0.059 0.000 1.022 138 R CA -1.006 55.051 56.100 -0.072 0.000 0.855 138 R CB 0.401 30.645 30.300 -0.092 0.000 1.279 138 R HN -0.138 nan 8.270 nan 0.000 0.485 139 N N 0.838 119.508 118.700 -0.051 0.000 2.438 139 N HA 0.468 5.204 4.740 -0.007 0.000 0.282 139 N C -0.657 174.832 175.510 -0.035 0.000 1.037 139 N CA -0.409 52.614 53.050 -0.044 0.000 0.942 139 N CB 1.124 39.586 38.487 -0.042 0.000 1.136 139 N HN 0.418 nan 8.380 nan 0.000 0.481 140 I N 0.786 121.338 120.570 -0.031 0.000 2.493 140 I HA 0.543 4.709 4.170 -0.007 0.000 0.298 140 I C -0.259 175.843 176.117 -0.026 0.000 0.998 140 I CA -1.035 60.256 61.300 -0.015 0.000 1.137 140 I CB 1.804 39.808 38.000 0.008 0.000 1.310 140 I HN -0.054 nan 8.210 nan 0.000 0.445 141 V N 6.034 125.943 119.914 -0.008 0.000 2.888 141 V HA 0.468 4.584 4.120 -0.007 0.000 0.309 141 V C -0.417 175.685 176.094 0.014 0.000 1.114 141 V CA -0.535 61.763 62.300 -0.004 0.000 0.940 141 V CB 2.847 34.672 31.823 0.003 0.000 1.021 141 V HN 0.484 nan 8.190 nan 0.000 0.426 142 L N 3.658 124.893 121.223 0.020 0.000 2.344 142 L HA 0.953 5.289 4.340 -0.007 0.000 0.272 142 L C 0.137 177.039 176.870 0.054 0.000 1.035 142 L CA -0.349 54.515 54.840 0.040 0.000 0.807 142 L CB 1.763 43.850 42.059 0.047 0.000 1.237 142 L HN 0.778 nan 8.230 nan 0.000 0.442 143 A N 1.613 124.475 122.820 0.071 0.000 2.566 143 A HA 0.756 5.072 4.320 -0.007 0.000 0.292 143 A C -1.275 176.359 177.584 0.084 0.000 1.112 143 A CA -0.500 51.575 52.037 0.063 0.000 0.707 143 A CB 1.841 20.875 19.000 0.057 0.000 1.302 143 A HN 0.309 nan 8.150 nan 0.000 0.409 144 V N 2.126 122.071 119.914 0.051 0.000 2.364 144 V HA 0.280 4.395 4.120 -0.007 0.000 0.272 144 V C -0.386 175.751 176.094 0.072 0.000 1.036 144 V CA -0.331 62.004 62.300 0.059 0.000 0.880 144 V CB 1.262 33.054 31.823 -0.051 0.000 0.991 144 V HN 0.850 nan 8.190 nan 0.000 0.460 145 D N 4.725 125.193 120.400 0.113 0.000 2.422 145 D HA 0.165 4.801 4.640 -0.007 0.000 0.227 145 D C 1.012 177.373 176.300 0.101 0.000 1.190 145 D CA -0.084 53.975 54.000 0.099 0.000 0.905 145 D CB 0.970 41.835 40.800 0.109 0.000 1.034 145 D HN 0.459 nan 8.370 nan 0.000 0.507 146 L N 2.731 123.996 121.223 0.070 0.000 2.349 146 L HA -0.149 4.187 4.340 -0.007 0.000 0.220 146 L C 1.995 178.921 176.870 0.094 0.000 1.130 146 L CA 0.778 55.659 54.840 0.067 0.000 0.791 146 L CB -0.172 41.910 42.059 0.038 0.000 0.918 146 L HN 0.385 nan 8.230 nan 0.000 0.444 147 E N 0.510 120.764 120.200 0.091 0.000 2.338 147 E HA -0.163 4.183 4.350 -0.007 0.000 0.197 147 E C 1.284 177.958 176.600 0.124 0.000 1.007 147 E CA 1.111 57.566 56.400 0.092 0.000 0.849 147 E CB 0.190 29.932 29.700 0.071 0.000 0.774 147 E HN 0.273 nan 8.360 nan 0.000 0.506 148 K N -0.807 119.689 120.400 0.160 0.000 2.536 148 K HA 0.236 4.552 4.320 -0.007 0.000 0.203 148 K C -1.200 175.588 176.600 0.312 0.000 1.063 148 K CA -0.175 56.233 56.287 0.202 0.000 1.063 148 K CB 1.734 34.336 32.500 0.170 0.000 0.843 148 K HN -0.140 nan 8.250 nan 0.000 0.521 149 V N 0.813 120.909 119.914 0.304 0.000 2.398 149 V HA 0.726 4.842 4.120 -0.007 0.000 0.286 149 V C 0.432 176.763 176.094 0.396 0.000 1.026 149 V CA -0.496 62.023 62.300 0.365 0.000 0.868 149 V CB 1.342 33.297 31.823 0.220 0.000 0.982 149 V HN 0.460 nan 8.190 nan 0.000 0.443 150 G N 4.538 113.647 108.800 0.514 0.000 2.427 150 G HA2 0.636 4.591 3.960 -0.007 0.000 0.306 150 G HA3 0.636 4.591 3.960 -0.007 0.000 0.306 150 G C -1.585 173.282 174.900 -0.055 0.000 1.280 150 G CA -0.531 44.786 45.100 0.361 0.000 0.837 150 G HN 0.773 nan 8.290 nan 0.000 0.482 151 K N -0.565 119.634 120.400 -0.336 0.000 2.562 151 K HA 0.480 4.796 4.320 -0.007 0.000 0.267 151 K C -1.079 175.274 176.600 -0.411 0.000 0.938 151 K CA -0.790 55.120 56.287 -0.629 0.000 0.840 151 K CB 1.963 34.278 32.500 -0.308 0.000 1.390 151 K HN 0.802 nan 8.250 nan 0.000 0.428 152 N N 0.896 119.387 118.700 -0.349 0.000 2.467 152 N HA 0.021 4.757 4.740 -0.007 0.000 0.262 152 N C 0.071 175.582 175.510 0.002 0.000 1.234 152 N CA 0.104 53.155 53.050 0.001 0.000 0.952 152 N CB 0.727 39.288 38.487 0.125 0.000 1.158 152 N HN 0.518 nan 8.380 nan 0.000 0.463 153 D N -0.024 120.407 120.400 0.051 0.000 2.144 153 D HA -0.138 4.498 4.640 -0.007 0.000 0.199 153 D C 0.450 176.775 176.300 0.042 0.000 0.984 153 D CA 1.228 55.254 54.000 0.043 0.000 0.834 153 D CB -0.258 40.571 40.800 0.049 0.000 0.955 153 D HN 0.648 nan 8.370 nan 0.000 0.465 154 D N 0.573 121.001 120.400 0.047 0.000 2.351 154 D HA -0.060 4.576 4.640 -0.007 0.000 0.216 154 D C 0.547 176.937 176.300 0.150 0.000 0.968 154 D CA 0.080 54.120 54.000 0.068 0.000 0.899 154 D CB -0.026 40.807 40.800 0.054 0.000 0.907 154 D HN 0.051 nan 8.370 nan 0.000 0.514 155 V N 2.962 122.929 119.914 0.087 0.000 2.420 155 V HA -0.045 4.071 4.120 -0.007 0.000 0.274 155 V C -0.017 176.156 176.094 0.132 0.000 1.003 155 V CA 0.139 62.480 62.300 0.067 0.000 1.092 155 V CB -1.288 30.489 31.823 -0.077 0.000 1.002 155 V HN 0.010 nan 8.190 nan 0.000 0.473 156 F N 5.340 125.276 119.950 -0.022 0.000 2.508 156 F HA 0.829 5.352 4.527 -0.007 0.000 0.325 156 F C -1.017 174.800 175.800 0.029 0.000 1.090 156 F CA -2.246 55.756 58.000 0.003 0.000 0.945 156 F CB 1.526 40.528 39.000 0.003 0.000 1.156 156 F HN 0.248 nan 8.300 nan 0.000 0.463 157 L N 3.666 124.788 121.223 -0.168 0.000 2.345 157 L HA 0.455 4.791 4.340 -0.007 0.000 0.274 157 L C -0.235 176.658 176.870 0.038 0.000 0.999 157 L CA -0.073 54.631 54.840 -0.228 0.000 0.849 157 L CB 1.110 43.081 42.059 -0.147 0.000 1.220 157 L HN 0.855 nan 8.230 nan 0.000 0.422 158 T N 4.595 119.146 114.554 -0.004 0.000 2.656 158 T HA 0.300 4.646 4.350 -0.007 0.000 0.258 158 T C 1.218 176.072 174.700 0.256 0.000 1.020 158 T CA 1.525 63.742 62.100 0.195 0.000 1.191 158 T CB -0.276 68.700 68.868 0.180 0.000 1.004 158 T HN 1.212 nan 8.240 nan 0.000 0.498 159 G N 2.585 111.474 108.800 0.148 0.000 2.157 159 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.248 159 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.248 159 G C -0.242 174.483 174.900 -0.291 0.000 0.979 159 G CA -0.281 44.798 45.100 -0.034 0.000 0.650 159 G HN 0.685 nan 8.290 nan 0.000 0.529 160 W N 0.247 121.567 121.300 0.033 0.000 2.936 160 W HA 0.634 5.290 4.660 -0.006 0.000 0.338 160 W C -0.720 175.802 176.519 0.004 0.000 1.121 160 W CA -0.887 56.465 57.345 0.012 0.000 1.209 160 W CB 1.348 30.794 29.460 -0.023 0.000 1.420 160 W HN -0.086 nan 8.180 nan 0.000 0.516 161 D N 2.260 122.809 120.400 0.249 0.000 2.198 161 D HA 0.373 5.008 4.640 -0.007 0.000 0.245 161 D C -0.349 176.036 176.300 0.142 0.000 1.079 161 D CA -0.273 53.820 54.000 0.154 0.000 0.854 161 D CB 1.635 42.499 40.800 0.105 0.000 1.148 161 D HN 0.176 nan 8.370 nan 0.000 0.456 162 I N 2.687 123.308 120.570 0.086 0.000 2.301 162 I HA 0.026 4.192 4.170 -0.007 0.000 0.292 162 I C 1.330 177.473 176.117 0.043 0.000 1.046 162 I CA -0.264 61.059 61.300 0.038 0.000 1.282 162 I CB 1.111 39.111 38.000 -0.001 0.000 1.409 162 I HN 0.225 nan 8.210 nan 0.000 0.484 163 E N 3.451 123.677 120.200 0.042 0.000 2.046 163 E HA -0.039 4.307 4.350 -0.007 0.000 0.190 163 E C 0.157 176.783 176.600 0.043 0.000 0.982 163 E CA 0.858 57.284 56.400 0.044 0.000 0.800 163 E CB 0.283 30.008 29.700 0.042 0.000 0.756 163 E HN 0.754 nan 8.360 nan 0.000 0.449 164 S N -1.601 114.127 115.700 0.048 0.000 2.586 164 S HA 0.442 4.908 4.470 -0.007 0.000 0.277 164 S C -1.587 173.101 174.600 0.147 0.000 1.131 164 S CA -1.027 57.219 58.200 0.076 0.000 0.848 164 S CB 0.532 63.760 63.200 0.046 0.000 1.091 164 S HN 0.032 nan 8.310 nan 0.000 0.453 165 F N 2.591 122.532 119.950 -0.016 0.000 2.496 165 F HA 0.746 5.269 4.527 -0.007 0.000 0.341 165 F C -0.137 175.685 175.800 0.036 0.000 1.134 165 F CA 0.359 58.360 58.000 0.001 0.000 0.968 165 F CB 1.706 40.706 39.000 -0.000 0.000 1.205 165 F HN 1.109 nan 8.300 nan 0.000 0.436 166 T N 2.521 116.850 114.554 -0.375 0.000 2.864 166 T HA 0.909 5.255 4.350 -0.007 0.000 0.299 166 T C -1.211 173.222 174.700 -0.445 0.000 1.166 166 T CA -0.767 61.132 62.100 -0.335 0.000 1.007 166 T CB 1.545 70.320 68.868 -0.155 0.000 1.219 166 T HN 0.872 nan 8.240 nan 0.000 0.506 167 A N 1.288 123.855 122.820 -0.423 0.000 2.340 167 A HA 0.742 5.058 4.320 -0.007 0.000 0.331 167 A C -0.175 177.219 177.584 -0.316 0.000 1.140 167 A CA -0.853 50.844 52.037 -0.566 0.000 0.801 167 A CB 1.341 19.729 19.000 -1.020 0.000 1.234 167 A HN 0.984 nan 8.150 nan 0.000 0.469 168 V N 3.703 123.471 119.914 -0.242 0.000 2.415 168 V HA 0.087 4.203 4.120 -0.007 0.000 0.267 168 V C 1.692 177.710 176.094 -0.125 0.000 1.042 168 V CA 0.501 62.728 62.300 -0.121 0.000 1.000 168 V CB 0.595 32.395 31.823 -0.038 0.000 1.015 168 V HN 0.970 nan 8.190 nan 0.000 0.478 169 V N 2.341 122.198 119.914 -0.095 0.000 2.626 169 V HA -0.004 4.112 4.120 -0.007 0.000 0.252 169 V C 1.145 177.218 176.094 -0.034 0.000 1.067 169 V CA 1.029 63.286 62.300 -0.072 0.000 1.081 169 V CB -0.483 31.313 31.823 -0.045 0.000 0.686 169 V HN 0.658 nan 8.190 nan 0.000 0.468 170 K N 2.976 123.366 120.400 -0.018 0.000 2.264 170 K HA 0.436 4.752 4.320 -0.007 0.000 0.277 170 K C -2.407 174.206 176.600 0.021 0.000 1.067 170 K CA -2.422 53.867 56.287 0.005 0.000 0.900 170 K CB 0.648 33.152 32.500 0.007 0.000 1.124 170 K HN 0.325 nan 8.250 nan 0.000 0.469 171 P HA 0.033 nan 4.420 nan 0.000 0.269 171 P C -1.103 176.242 177.300 0.075 0.000 1.217 171 P CA -0.387 62.750 63.100 0.062 0.000 0.783 171 P CB 0.819 32.554 31.700 0.058 0.000 0.898 172 A N 2.565 125.452 122.820 0.111 0.000 2.252 172 A HA 0.384 4.699 4.320 -0.007 0.000 0.309 172 A C -0.098 177.632 177.584 0.243 0.000 1.285 172 A CA -0.495 51.623 52.037 0.136 0.000 0.900 172 A CB -0.341 18.710 19.000 0.085 0.000 1.157 172 A HN 0.461 nan 8.150 nan 0.000 0.536 173 N N 1.758 120.578 118.700 0.199 0.000 2.400 173 N HA 0.784 5.520 4.740 -0.007 0.000 0.288 173 N C -0.798 174.857 175.510 0.243 0.000 1.024 173 N CA -0.055 53.085 53.050 0.150 0.000 0.894 173 N CB 1.354 39.865 38.487 0.041 0.000 1.173 173 N HN 0.625 nan 8.380 nan 0.000 0.487 174 F N -1.264 118.672 119.950 -0.023 0.000 2.741 174 F HA 0.821 5.345 4.527 -0.005 0.000 0.313 174 F C -1.109 174.676 175.800 -0.024 0.000 1.153 174 F CA -1.572 56.413 58.000 -0.025 0.000 0.931 174 F CB 0.736 39.717 39.000 -0.033 0.000 1.335 174 F HN 0.349 nan 8.300 nan 0.000 0.460 175 A N 1.641 124.497 122.820 0.059 0.000 2.306 175 A HA 0.795 5.111 4.320 -0.007 0.000 0.314 175 A C -1.669 175.933 177.584 0.030 0.000 1.164 175 A CA -0.642 51.371 52.037 -0.040 0.000 0.822 175 A CB 1.333 20.338 19.000 0.008 0.000 1.130 175 A HN 1.108 nan 8.150 nan 0.000 0.496 176 L N 1.361 122.552 121.223 -0.054 0.000 2.491 176 L HA 0.420 4.755 4.340 -0.007 0.000 0.267 176 L C -0.042 176.820 176.870 -0.012 0.000 0.971 176 L CA 0.151 55.002 54.840 0.019 0.000 0.857 176 L CB 0.493 42.569 42.059 0.028 0.000 1.226 176 L HN 0.964 nan 8.230 nan 0.000 0.408 177 E N 3.729 123.934 120.200 0.007 0.000 2.252 177 E HA -0.265 4.081 4.350 -0.007 0.000 0.218 177 E C -0.339 176.250 176.600 -0.018 0.000 1.253 177 E CA 0.936 57.333 56.400 -0.004 0.000 0.705 177 E CB -0.713 28.984 29.700 -0.005 0.000 1.172 177 E HN 0.876 nan 8.360 nan 0.000 0.369 178 D N -1.092 119.296 120.400 -0.019 0.000 3.068 178 D HA -0.184 4.452 4.640 -0.007 0.000 0.218 178 D C -0.210 176.066 176.300 -0.040 0.000 1.145 178 D CA 1.152 55.137 54.000 -0.025 0.000 0.896 178 D CB -0.060 40.729 40.800 -0.019 0.000 1.105 178 D HN 0.275 nan 8.370 nan 0.000 0.423 179 R N -0.331 120.133 120.500 -0.060 0.000 2.774 179 R HA 0.499 4.835 4.340 -0.007 0.000 0.272 179 R C -0.502 175.724 176.300 -0.124 0.000 1.000 179 R CA -0.842 55.211 56.100 -0.078 0.000 0.906 179 R CB 1.438 31.693 30.300 -0.075 0.000 1.227 179 R HN 0.024 nan 8.270 nan 0.000 0.468 180 L N 1.154 122.299 121.223 -0.130 0.000 2.349 180 L HA 0.293 4.629 4.340 -0.007 0.000 0.275 180 L C -0.228 176.484 176.870 -0.264 0.000 1.115 180 L CA 0.290 55.018 54.840 -0.187 0.000 0.820 180 L CB 0.773 42.755 42.059 -0.128 0.000 1.135 180 L HN 0.540 nan 8.230 nan 0.000 0.445 181 E N 1.948 121.865 120.200 -0.472 0.000 2.199 181 E HA 0.382 4.728 4.350 -0.007 0.000 0.265 181 E C -1.488 174.823 176.600 -0.480 0.000 0.882 181 E CA -0.338 55.737 56.400 -0.541 0.000 0.759 181 E CB 1.730 30.966 29.700 -0.773 0.000 1.148 181 E HN 0.456 nan 8.360 nan 0.000 0.412 182 S N 3.843 119.416 115.700 -0.212 0.000 2.474 182 S HA 0.390 4.856 4.470 -0.007 0.000 0.321 182 S C -1.116 173.497 174.600 0.023 0.000 1.080 182 S CA -0.734 57.426 58.200 -0.066 0.000 1.106 182 S CB 0.284 63.459 63.200 -0.041 0.000 0.984 182 S HN 0.455 nan 8.310 nan 0.000 0.464 183 K N 5.350 125.829 120.400 0.132 0.000 2.270 183 K HA 0.626 4.941 4.320 -0.007 0.000 0.255 183 K C -1.495 175.216 176.600 0.185 0.000 0.936 183 K CA -0.742 55.655 56.287 0.183 0.000 0.809 183 K CB 0.979 33.642 32.500 0.272 0.000 1.131 183 K HN 0.565 nan 8.250 nan 0.000 0.427 184 L N 2.549 123.911 121.223 0.232 0.000 2.346 184 L HA 0.345 4.681 4.340 -0.007 0.000 0.274 184 L C -0.941 176.148 176.870 0.365 0.000 1.007 184 L CA -0.965 54.014 54.840 0.231 0.000 0.818 184 L CB 1.955 44.153 42.059 0.232 0.000 1.284 184 L HN 0.761 nan 8.230 nan 0.000 0.424 185 D N 2.082 122.626 120.400 0.242 0.000 2.460 185 D HA 0.211 4.847 4.640 -0.007 0.000 0.232 185 D C -1.066 175.259 176.300 0.042 0.000 1.079 185 D CA -0.209 53.954 54.000 0.272 0.000 0.864 185 D CB 0.375 41.391 40.800 0.360 0.000 1.048 185 D HN 0.134 nan 8.370 nan 0.000 0.523 186 Y N 1.888 122.195 120.300 0.011 0.000 2.335 186 Y HA 0.273 4.818 4.550 -0.007 0.000 0.331 186 Y C 0.820 176.667 175.900 -0.087 0.000 1.094 186 Y CA -0.192 57.861 58.100 -0.079 0.000 1.253 186 Y CB 1.055 39.533 38.460 0.030 0.000 1.203 186 Y HN 0.143 nan 8.280 nan 0.000 0.508 187 Q N 3.880 123.633 119.800 -0.080 0.000 2.340 187 Q HA 0.521 4.857 4.340 -0.007 0.000 0.268 187 Q C -1.676 174.347 176.000 0.037 0.000 1.031 187 Q CA -1.222 54.511 55.803 -0.117 0.000 0.804 187 Q CB 2.916 31.545 28.738 -0.182 0.000 1.286 187 Q HN 0.512 nan 8.270 nan 0.000 0.448 188 L N 1.966 123.199 121.223 0.018 0.000 2.343 188 L HA 0.482 4.818 4.340 -0.007 0.000 0.278 188 L C -1.225 175.573 176.870 -0.121 0.000 0.996 188 L CA -0.232 54.654 54.840 0.077 0.000 0.831 188 L CB 1.505 43.546 42.059 -0.030 0.000 1.232 188 L HN 0.520 nan 8.230 nan 0.000 0.413 189 R N 6.064 126.528 120.500 -0.061 0.000 2.255 189 R HA 0.736 5.072 4.340 -0.007 0.000 0.326 189 R C -0.790 175.481 176.300 -0.048 0.000 0.986 189 R CA -0.417 55.641 56.100 -0.069 0.000 0.847 189 R CB 0.992 31.276 30.300 -0.027 0.000 1.111 189 R HN 0.818 nan 8.270 nan 0.000 0.452 190 I N -0.724 119.815 120.570 -0.051 0.000 2.934 190 I HA 0.679 4.844 4.170 -0.007 0.000 0.306 190 I C -0.714 175.528 176.117 0.209 0.000 1.110 190 I CA -0.852 60.473 61.300 0.041 0.000 1.019 190 I CB 2.578 40.514 38.000 -0.108 0.000 1.227 190 I HN 0.524 nan 8.210 nan 0.000 0.434 191 S N 2.678 118.574 115.700 0.326 0.000 2.549 191 S HA 0.559 5.025 4.470 -0.007 0.000 0.280 191 S C -0.698 174.064 174.600 0.271 0.000 1.109 191 S CA -0.970 57.441 58.200 0.352 0.000 0.905 191 S CB 2.002 65.324 63.200 0.204 0.000 1.081 191 S HN 0.958 nan 8.310 nan 0.000 0.477 192 R N 1.275 121.745 120.500 -0.050 0.000 2.438 192 R HA 0.194 4.529 4.340 -0.007 0.000 0.287 192 R C -0.484 175.654 176.300 -0.270 0.000 1.077 192 R CA -0.172 55.532 56.100 -0.660 0.000 1.034 192 R CB 0.375 30.107 30.300 -0.946 0.000 0.993 192 R HN 0.771 nan 8.270 nan 0.000 0.459 193 Q N 4.573 124.193 119.800 -0.301 0.000 2.344 193 Q HA 0.046 4.382 4.340 -0.007 0.000 0.253 193 Q C -0.345 175.552 176.000 -0.171 0.000 1.050 193 Q CA -0.188 55.482 55.803 -0.222 0.000 0.912 193 Q CB 0.438 29.077 28.738 -0.165 0.000 1.258 193 Q HN 0.727 nan 8.270 nan 0.000 0.443 194 Y N 0.099 120.371 120.300 -0.047 0.000 2.546 194 Y HA 0.008 4.554 4.550 -0.007 0.000 0.287 194 Y C 1.386 177.365 175.900 0.132 0.000 1.158 194 Y CA -0.492 57.542 58.100 -0.110 0.000 1.307 194 Y CB -0.279 37.948 38.460 -0.389 0.000 1.036 194 Y HN 0.595 nan 8.280 nan 0.000 0.532 195 F N 2.799 122.548 119.950 -0.334 0.000 2.048 195 F HA -0.393 4.130 4.527 -0.007 0.000 0.296 195 F C 2.682 178.480 175.800 -0.003 0.000 1.109 195 F CA 2.856 60.768 58.000 -0.147 0.000 1.214 195 F CB -0.792 38.082 39.000 -0.211 0.000 0.963 195 F HN 0.229 nan 8.300 nan 0.000 0.491 196 S N -1.137 114.728 115.700 0.275 0.000 2.423 196 S HA -0.240 4.226 4.470 -0.007 0.000 0.231 196 S C 1.901 176.413 174.600 -0.146 0.000 1.014 196 S CA 1.070 59.317 58.200 0.079 0.000 0.965 196 S CB -1.535 61.672 63.200 0.012 0.000 0.785 196 S HN 0.569 nan 8.310 nan 0.000 0.495 197 Y N 1.802 122.043 120.300 -0.098 0.000 2.298 197 Y HA -0.082 4.464 4.550 -0.007 0.000 0.287 197 Y C 2.135 177.946 175.900 -0.148 0.000 1.164 197 Y CA 1.128 59.146 58.100 -0.136 0.000 1.229 197 Y CB -0.690 37.634 38.460 -0.227 0.000 0.977 197 Y HN 0.292 nan 8.280 nan 0.000 0.538 198 I N 0.478 121.024 120.570 -0.041 0.000 2.110 198 I HA -0.198 3.968 4.170 -0.007 0.000 0.236 198 I C -0.331 175.683 176.117 -0.172 0.000 1.068 198 I CA 0.974 62.207 61.300 -0.113 0.000 1.333 198 I CB -1.487 36.413 38.000 -0.166 0.000 1.054 198 I HN 0.081 nan 8.210 nan 0.000 0.402 199 P HA -0.096 nan 4.420 nan 0.000 0.221 199 P C 0.848 178.090 177.300 -0.096 0.000 1.150 199 P CA 1.499 64.520 63.100 -0.131 0.000 0.800 199 P CB -0.168 31.475 31.700 -0.095 0.000 0.787 200 N N -0.869 117.770 118.700 -0.100 0.000 2.395 200 N HA 0.094 4.830 4.740 -0.007 0.000 0.175 200 N C 1.748 177.217 175.510 -0.069 0.000 1.029 200 N CA 0.802 53.816 53.050 -0.059 0.000 0.897 200 N CB 0.396 38.830 38.487 -0.087 0.000 0.991 200 N HN 0.290 nan 8.380 nan 0.000 0.441 201 I N -0.770 119.703 120.570 -0.161 0.000 3.685 201 I HA 0.102 4.268 4.170 -0.007 0.000 0.258 201 I C 1.616 177.482 176.117 -0.419 0.000 1.135 201 I CA -0.058 61.075 61.300 -0.279 0.000 1.436 201 I CB 0.365 38.330 38.000 -0.058 0.000 1.670 201 I HN -0.185 nan 8.210 nan 0.000 0.424 202 I N 1.487 121.911 120.570 -0.244 0.000 2.099 202 I HA -0.310 3.856 4.170 -0.007 0.000 0.239 202 I C 2.434 178.322 176.117 -0.382 0.000 1.066 202 I CA 1.845 62.998 61.300 -0.246 0.000 1.324 202 I CB -0.276 37.656 38.000 -0.114 0.000 1.037 202 I HN 0.203 nan 8.210 nan 0.000 0.401 203 L N 0.161 121.135 121.223 -0.414 0.000 2.027 203 L HA -0.126 4.210 4.340 -0.007 0.000 0.206 203 L C -0.210 176.164 176.870 -0.826 0.000 1.074 203 L CA 1.537 55.974 54.840 -0.673 0.000 0.745 203 L CB -2.005 39.677 42.059 -0.628 0.000 0.898 203 L HN 0.155 nan 8.230 nan 0.000 0.433 204 P HA -0.241 nan 4.420 nan 0.000 0.216 204 P C 1.844 178.886 177.300 -0.430 0.000 1.153 204 P CA 1.681 64.587 63.100 -0.324 0.000 0.858 204 P CB -0.032 31.495 31.700 -0.289 0.000 0.789 205 M N -1.453 117.739 119.600 -0.679 0.000 2.159 205 M HA -0.144 4.332 4.480 -0.007 0.000 0.263 205 M C 1.780 177.821 176.300 -0.431 0.000 1.063 205 M CA 1.765 56.773 55.300 -0.487 0.000 1.110 205 M CB -0.492 31.843 32.600 -0.443 0.000 1.374 205 M HN -0.128 nan 8.290 nan 0.000 0.411 206 L N -0.712 120.146 121.223 -0.608 0.000 2.044 206 L HA -0.169 4.166 4.340 -0.007 0.000 0.205 206 L C 2.325 178.570 176.870 -1.041 0.000 1.075 206 L CA 0.921 55.193 54.840 -0.947 0.000 0.747 206 L CB -0.819 40.671 42.059 -0.948 0.000 0.903 206 L HN 0.223 nan 8.230 nan 0.000 0.435 207 F N 0.961 120.567 119.950 -0.574 0.000 2.065 207 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 207 F C 2.499 178.120 175.800 -0.299 0.000 1.112 207 F CA 1.688 59.483 58.000 -0.341 0.000 1.212 207 F CB -1.136 37.768 39.000 -0.161 0.000 0.975 207 F HN 0.081 nan 8.300 nan 0.000 0.476 208 I N -2.046 118.503 120.570 -0.035 0.000 2.286 208 I HA -0.194 3.972 4.170 -0.007 0.000 0.248 208 I C 2.337 178.357 176.117 -0.161 0.000 1.115 208 I CA 1.206 62.491 61.300 -0.025 0.000 1.392 208 I CB -1.016 37.035 38.000 0.085 0.000 1.065 208 I HN 0.109 nan 8.210 nan 0.000 0.418 209 L N 0.873 121.859 121.223 -0.394 0.000 2.012 209 L HA -0.184 4.151 4.340 -0.007 0.000 0.210 209 L C 2.329 178.645 176.870 -0.922 0.000 1.073 209 L CA 2.050 56.439 54.840 -0.750 0.000 0.748 209 L CB -0.859 40.570 42.059 -1.050 0.000 0.891 209 L HN 0.152 nan 8.230 nan 0.000 0.431 210 F N -0.171 119.316 119.950 -0.772 0.000 2.134 210 F HA -0.158 4.365 4.527 -0.007 0.000 0.299 210 F C 2.523 178.146 175.800 -0.296 0.000 1.097 210 F CA 0.924 58.569 58.000 -0.592 0.000 1.264 210 F CB -1.199 37.657 39.000 -0.239 0.000 1.001 210 F HN 0.079 nan 8.300 nan 0.000 0.479 211 I N 0.090 120.643 120.570 -0.028 0.000 2.194 211 I HA -0.372 3.793 4.170 -0.007 0.000 0.246 211 I C 2.671 178.753 176.117 -0.060 0.000 1.093 211 I CA 1.785 63.068 61.300 -0.027 0.000 1.355 211 I CB -0.689 37.296 38.000 -0.025 0.000 1.046 211 I HN 0.221 nan 8.210 nan 0.000 0.413 212 S N 0.482 116.095 115.700 -0.144 0.000 2.383 212 S HA -0.223 4.243 4.470 -0.007 0.000 0.229 212 S C 1.717 176.237 174.600 -0.133 0.000 1.030 212 S CA 1.014 59.132 58.200 -0.137 0.000 1.002 212 S CB -0.614 62.483 63.200 -0.170 0.000 0.829 212 S HN 0.489 nan 8.310 nan 0.000 0.467 213 W N 2.847 124.012 121.300 -0.226 0.000 2.699 213 W HA 0.138 4.793 4.660 -0.007 0.000 0.249 213 W C 2.726 179.142 176.519 -0.172 0.000 1.280 213 W CA 0.888 58.014 57.345 -0.366 0.000 1.345 213 W CB -1.755 27.782 29.460 0.128 0.000 1.128 213 W HN 0.653 nan 8.180 nan 0.000 0.642 214 T N -2.257 112.398 114.554 0.168 0.000 2.977 214 T HA -0.033 4.313 4.350 -0.007 0.000 0.271 214 T C 1.970 176.751 174.700 0.136 0.000 1.105 214 T CA 1.262 63.496 62.100 0.224 0.000 1.116 214 T CB -0.357 68.555 68.868 0.072 0.000 0.878 214 T HN 0.012 nan 8.240 nan 0.000 0.509 215 A N 1.179 123.919 122.820 -0.132 0.000 2.024 215 A HA 0.077 4.393 4.320 -0.007 0.000 0.220 215 A C 1.664 179.175 177.584 -0.121 0.000 1.164 215 A CA 1.042 52.970 52.037 -0.182 0.000 0.643 215 A CB -1.105 17.698 19.000 -0.329 0.000 0.806 215 A HN 0.575 nan 8.150 nan 0.000 0.451 216 F N -2.351 117.631 119.950 0.054 0.000 2.771 216 F HA -0.005 4.518 4.527 -0.007 0.000 0.299 216 F C 1.338 176.958 175.800 -0.300 0.000 1.177 216 F CA -0.309 57.555 58.000 -0.227 0.000 1.450 216 F CB -0.364 38.321 39.000 -0.526 0.000 1.114 216 F HN 0.455 nan 8.300 nan 0.000 0.587 217 W N -0.192 121.172 121.300 0.107 0.000 2.653 217 W HA 0.341 4.997 4.660 -0.007 0.000 0.391 217 W C 0.377 176.925 176.519 0.049 0.000 0.962 217 W CA -0.133 57.259 57.345 0.077 0.000 1.900 217 W CB 0.397 29.895 29.460 0.062 0.000 1.176 217 W HN -0.166 nan 8.180 nan 0.000 0.582 218 S N 0.055 115.869 115.700 0.190 0.000 2.557 218 S HA 0.347 4.812 4.470 -0.007 0.000 0.291 218 S C 0.704 175.365 174.600 0.102 0.000 1.116 218 S CA -0.216 58.062 58.200 0.131 0.000 0.992 218 S CB 1.537 64.797 63.200 0.101 0.000 1.028 218 S HN 0.078 nan 8.310 nan 0.000 0.484 219 T N 0.516 115.126 114.554 0.094 0.000 3.122 219 T HA 0.229 4.574 4.350 -0.007 0.000 0.250 219 T C 0.652 175.423 174.700 0.117 0.000 1.067 219 T CA -0.139 62.017 62.100 0.094 0.000 0.966 219 T CB -0.019 68.892 68.868 0.072 0.000 1.002 219 T HN 0.474 nan 8.240 nan 0.000 0.542 220 S N 1.185 116.950 115.700 0.108 0.000 2.409 220 S HA 0.245 4.711 4.470 -0.007 0.000 0.308 220 S C 0.745 175.429 174.600 0.140 0.000 1.080 220 S CA -0.873 57.395 58.200 0.112 0.000 1.081 220 S CB -0.079 63.161 63.200 0.066 0.000 1.009 220 S HN 0.384 nan 8.310 nan 0.000 0.502 221 Y N 5.340 125.657 120.300 0.028 0.000 2.114 221 Y HA -0.191 4.355 4.550 -0.007 0.000 0.282 221 Y C 2.148 177.996 175.900 -0.086 0.000 1.165 221 Y CA 2.539 60.600 58.100 -0.065 0.000 1.148 221 Y CB -0.216 38.077 38.460 -0.278 0.000 0.972 221 Y HN 0.790 nan 8.280 nan 0.000 0.504 222 E N 0.278 120.403 120.200 -0.125 0.000 2.106 222 E HA -0.161 4.184 4.350 -0.007 0.000 0.192 222 E C 2.377 178.881 176.600 -0.159 0.000 0.984 222 E CA 1.174 57.440 56.400 -0.223 0.000 0.806 222 E CB -1.252 28.380 29.700 -0.114 0.000 0.750 222 E HN 0.505 nan 8.360 nan 0.000 0.458 223 A N 2.353 125.128 122.820 -0.075 0.000 1.858 223 A HA -0.213 4.103 4.320 -0.007 0.000 0.216 223 A C 2.054 179.596 177.584 -0.071 0.000 1.190 223 A CA 1.750 53.756 52.037 -0.053 0.000 0.617 223 A CB -0.582 18.412 19.000 -0.010 0.000 0.827 223 A HN 0.178 nan 8.150 nan 0.000 0.443 224 N N 0.232 118.895 118.700 -0.061 0.000 2.084 224 N HA -0.126 4.609 4.740 -0.007 0.000 0.190 224 N C 1.694 177.143 175.510 -0.102 0.000 1.030 224 N CA 1.553 54.569 53.050 -0.057 0.000 0.849 224 N CB -0.886 37.605 38.487 0.007 0.000 1.012 224 N HN 0.213 nan 8.380 nan 0.000 0.423 225 V N 1.288 121.076 119.914 -0.210 0.000 2.380 225 V HA -0.253 3.863 4.120 -0.007 0.000 0.251 225 V C 2.190 178.199 176.094 -0.143 0.000 1.063 225 V CA 1.890 64.045 62.300 -0.242 0.000 1.055 225 V CB -0.837 30.684 31.823 -0.504 0.000 0.657 225 V HN 0.394 nan 8.190 nan 0.000 0.455 226 T N -0.103 114.373 114.554 -0.130 0.000 2.737 226 T HA -0.096 4.250 4.350 -0.007 0.000 0.265 226 T C 1.875 176.543 174.700 -0.053 0.000 1.038 226 T CA 1.460 63.511 62.100 -0.082 0.000 1.144 226 T CB -0.272 68.551 68.868 -0.074 0.000 0.866 226 T HN 0.293 nan 8.240 nan 0.000 0.434 227 L N 0.754 121.947 121.223 -0.049 0.000 2.013 227 L HA -0.140 4.195 4.340 -0.007 0.000 0.212 227 L C 2.570 179.437 176.870 -0.006 0.000 1.073 227 L CA 1.175 55.996 54.840 -0.031 0.000 0.753 227 L CB -0.553 41.481 42.059 -0.043 0.000 0.890 227 L HN 0.167 nan 8.230 nan 0.000 0.432 228 V N -1.726 118.186 119.914 -0.003 0.000 2.535 228 V HA -0.141 3.975 4.120 -0.007 0.000 0.246 228 V C 2.186 178.332 176.094 0.088 0.000 1.045 228 V CA 0.974 63.316 62.300 0.071 0.000 1.058 228 V CB 0.314 32.170 31.823 0.056 0.000 0.689 228 V HN 0.167 nan 8.190 nan 0.000 0.461 229 V N -0.560 119.366 119.914 0.019 0.000 2.488 229 V HA -0.158 3.958 4.120 -0.007 0.000 0.246 229 V C 2.549 178.626 176.094 -0.029 0.000 1.046 229 V CA 1.961 64.260 62.300 -0.002 0.000 1.053 229 V CB -0.166 31.648 31.823 -0.016 0.000 0.679 229 V HN 0.501 nan 8.190 nan 0.000 0.458 230 S N 0.615 116.300 115.700 -0.024 0.000 2.343 230 S HA -0.214 4.251 4.470 -0.007 0.000 0.219 230 S C 2.271 176.850 174.600 -0.035 0.000 1.033 230 S CA 2.165 60.346 58.200 -0.031 0.000 1.014 230 S CB -0.496 62.689 63.200 -0.024 0.000 0.915 230 S HN 0.854 nan 8.310 nan 0.000 0.435 231 T N 1.517 116.070 114.554 -0.003 0.000 2.759 231 T HA -0.118 4.228 4.350 -0.007 0.000 0.269 231 T C 1.766 176.371 174.700 -0.159 0.000 1.042 231 T CA 1.331 63.442 62.100 0.018 0.000 1.140 231 T CB -0.695 68.259 68.868 0.143 0.000 0.864 231 T HN 0.222 nan 8.240 nan 0.000 0.455 232 L N 0.941 121.960 121.223 -0.341 0.000 2.042 232 L HA 0.072 4.408 4.340 -0.007 0.000 0.210 232 L C 2.335 179.001 176.870 -0.340 0.000 1.076 232 L CA 1.371 55.766 54.840 -0.743 0.000 0.749 232 L CB -0.783 41.024 42.059 -0.419 0.000 0.893 232 L HN 0.330 nan 8.230 nan 0.000 0.432 233 I N -0.462 120.008 120.570 -0.166 0.000 2.179 233 I HA -0.289 3.876 4.170 -0.007 0.000 0.242 233 I C 2.589 178.651 176.117 -0.093 0.000 1.088 233 I CA 1.238 62.480 61.300 -0.096 0.000 1.357 233 I CB -0.557 37.406 38.000 -0.063 0.000 1.051 233 I HN 0.380 nan 8.210 nan 0.000 0.409 234 A N -0.151 122.623 122.820 -0.077 0.000 1.986 234 A HA -0.337 3.978 4.320 -0.007 0.000 0.220 234 A C 2.133 179.722 177.584 0.010 0.000 1.171 234 A CA 2.309 54.311 52.037 -0.058 0.000 0.640 234 A CB -0.998 18.013 19.000 0.018 0.000 0.811 234 A HN 0.565 nan 8.150 nan 0.000 0.451 235 H N -0.352 118.647 119.070 -0.119 0.000 2.326 235 H HA 0.011 4.563 4.556 -0.007 0.000 0.301 235 H C 1.733 177.010 175.328 -0.085 0.000 1.081 235 H CA 1.798 57.792 56.048 -0.090 0.000 1.334 235 H CB -0.290 29.250 29.762 -0.371 0.000 1.385 235 H HN 0.408 nan 8.280 nan 0.000 0.504 236 I N 0.412 120.905 120.570 -0.128 0.000 2.145 236 I HA -0.368 3.798 4.170 -0.007 0.000 0.244 236 I C 2.703 178.766 176.117 -0.089 0.000 1.075 236 I CA 1.321 62.588 61.300 -0.055 0.000 1.332 236 I CB -0.537 37.480 38.000 0.028 0.000 1.033 236 I HN 0.461 nan 8.210 nan 0.000 0.410 237 A N 0.571 123.307 122.820 -0.140 0.000 1.883 237 A HA -0.240 4.076 4.320 -0.007 0.000 0.217 237 A C 2.106 179.550 177.584 -0.232 0.000 1.186 237 A CA 1.800 53.706 52.037 -0.219 0.000 0.624 237 A CB -1.072 17.727 19.000 -0.335 0.000 0.822 237 A HN 0.341 nan 8.150 nan 0.000 0.444 238 F N 0.370 120.241 119.950 -0.133 0.000 2.134 238 F HA -0.172 4.351 4.527 -0.007 0.000 0.299 238 F C 2.340 178.057 175.800 -0.139 0.000 1.097 238 F CA 1.451 59.374 58.000 -0.129 0.000 1.264 238 F CB -0.724 38.194 39.000 -0.137 0.000 1.001 238 F HN 0.299 nan 8.300 nan 0.000 0.479 239 N N 1.233 119.901 118.700 -0.054 0.000 2.021 239 N HA -0.235 4.500 4.740 -0.007 0.000 0.198 239 N C 1.888 177.409 175.510 0.017 0.000 1.041 239 N CA 1.930 54.962 53.050 -0.029 0.000 0.862 239 N CB -0.613 37.872 38.487 -0.004 0.000 1.048 239 N HN 0.300 nan 8.380 nan 0.000 0.427 240 I N 0.161 120.730 120.570 -0.001 0.000 2.163 240 I HA -0.284 3.882 4.170 -0.007 0.000 0.243 240 I C 2.282 178.396 176.117 -0.005 0.000 1.085 240 I CA 0.727 62.023 61.300 -0.007 0.000 1.347 240 I CB -0.327 37.659 38.000 -0.024 0.000 1.044 240 I HN 0.202 nan 8.210 nan 0.000 0.408 241 L N 0.453 121.674 121.223 -0.004 0.000 1.956 241 L HA -0.216 4.120 4.340 -0.007 0.000 0.216 241 L C 2.466 179.369 176.870 0.055 0.000 1.073 241 L CA 1.921 56.774 54.840 0.021 0.000 0.762 241 L CB -0.723 41.361 42.059 0.040 0.000 0.889 241 L HN 0.002 nan 8.230 nan 0.000 0.433 242 V N 0.866 120.834 119.914 0.091 0.000 2.324 242 V HA -0.331 3.784 4.120 -0.007 0.000 0.250 242 V C 2.654 178.763 176.094 0.025 0.000 1.060 242 V CA 2.178 64.540 62.300 0.104 0.000 1.042 242 V CB -0.997 30.900 31.823 0.124 0.000 0.650 242 V HN 0.793 nan 8.190 nan 0.000 0.450 243 E N 0.681 120.879 120.200 -0.003 0.000 2.347 243 E HA -0.194 4.152 4.350 -0.007 0.000 0.196 243 E C 1.960 178.521 176.600 -0.065 0.000 1.008 243 E CA 1.418 57.785 56.400 -0.055 0.000 0.852 243 E CB -0.438 29.235 29.700 -0.044 0.000 0.783 243 E HN 0.721 nan 8.360 nan 0.000 0.505 244 T N -1.210 113.324 114.554 -0.033 0.000 2.995 244 T HA -0.014 4.332 4.350 -0.007 0.000 0.269 244 T C 1.582 176.265 174.700 -0.030 0.000 1.091 244 T CA 0.757 62.838 62.100 -0.031 0.000 1.128 244 T CB -0.183 68.676 68.868 -0.014 0.000 0.891 244 T HN 0.028 nan 8.240 nan 0.000 0.492 245 N N 0.649 119.340 118.700 -0.016 0.000 2.467 245 N HA 0.267 5.002 4.740 -0.007 0.000 0.184 245 N C 0.073 175.523 175.510 -0.098 0.000 1.106 245 N CA 0.212 53.263 53.050 0.002 0.000 0.892 245 N CB 0.038 38.585 38.487 0.100 0.000 0.969 245 N HN 0.495 nan 8.380 nan 0.000 0.454 246 L N 1.169 122.253 121.223 -0.231 0.000 2.333 246 L HA 0.484 4.820 4.340 -0.007 0.000 0.269 246 L C -2.141 174.492 176.870 -0.394 0.000 1.010 246 L CA -1.879 52.679 54.840 -0.471 0.000 0.818 246 L CB 2.386 44.089 42.059 -0.594 0.000 1.306 246 L HN -0.143 nan 8.230 nan 0.000 0.430 247 P HA 0.146 nan 4.420 nan 0.000 0.277 247 P C -1.362 175.744 177.300 -0.324 0.000 1.271 247 P CA -0.608 62.294 63.100 -0.329 0.000 0.795 247 P CB 0.712 32.249 31.700 -0.272 0.000 1.101 248 K N 0.466 120.738 120.400 -0.214 0.000 2.285 248 K HA 0.302 4.617 4.320 -0.007 0.000 0.286 248 K C 0.414 176.878 176.600 -0.226 0.000 1.072 248 K CA -0.174 55.993 56.287 -0.200 0.000 0.913 248 K CB 0.198 32.618 32.500 -0.132 0.000 1.067 248 K HN 0.500 nan 8.250 nan 0.000 0.479 249 T N -0.344 114.011 114.554 -0.331 0.000 2.929 249 T HA 0.367 4.712 4.350 -0.007 0.000 0.284 249 T C -1.762 172.705 174.700 -0.390 0.000 1.014 249 T CA -1.845 59.971 62.100 -0.475 0.000 1.051 249 T CB 1.419 69.652 68.868 -1.058 0.000 1.028 249 T HN 0.297 nan 8.240 nan 0.000 0.485 250 P HA 0.206 nan 4.420 nan 0.000 0.255 250 P C -0.965 176.332 177.300 -0.004 0.000 1.357 250 P CA -0.122 62.927 63.100 -0.085 0.000 0.839 250 P CB -0.783 30.935 31.700 0.031 0.000 1.356 251 Y N -3.743 116.578 120.300 0.034 0.000 2.581 251 Y HA 0.717 5.262 4.550 -0.007 0.000 0.345 251 Y C -0.121 175.824 175.900 0.075 0.000 1.036 251 Y CA -2.439 55.688 58.100 0.045 0.000 1.042 251 Y CB 0.368 38.860 38.460 0.054 0.000 1.289 251 Y HN -0.361 nan 8.280 nan 0.000 0.471 252 M N 2.722 122.501 119.600 0.297 0.000 2.242 252 M HA 0.379 4.855 4.480 -0.007 0.000 0.344 252 M C 0.082 176.677 176.300 0.491 0.000 1.140 252 M CA 0.178 55.646 55.300 0.280 0.000 1.160 252 M CB 0.930 33.705 32.600 0.291 0.000 1.491 252 M HN 0.943 nan 8.290 nan 0.000 0.459 253 T N 1.261 116.023 114.554 0.347 0.000 2.948 253 T HA 0.298 4.644 4.350 -0.007 0.000 0.285 253 T C 0.798 175.607 174.700 0.181 0.000 1.019 253 T CA -0.536 61.818 62.100 0.423 0.000 1.013 253 T CB 0.513 69.564 68.868 0.305 0.000 1.117 253 T HN 0.708 nan 8.240 nan 0.000 0.533 254 Y N 1.299 121.506 120.300 -0.156 0.000 2.089 254 Y HA -0.165 4.381 4.550 -0.007 0.000 0.282 254 Y C 2.725 178.484 175.900 -0.235 0.000 1.139 254 Y CA 2.203 59.875 58.100 -0.713 0.000 1.123 254 Y CB -0.870 37.333 38.460 -0.427 0.000 0.980 254 Y HN 0.767 nan 8.280 nan 0.000 0.493 255 T N 0.076 114.532 114.554 -0.164 0.000 2.665 255 T HA -0.249 4.097 4.350 -0.007 0.000 0.268 255 T C 1.922 176.598 174.700 -0.040 0.000 1.035 255 T CA 1.522 63.544 62.100 -0.129 0.000 1.151 255 T CB -1.265 67.662 68.868 0.098 0.000 0.862 255 T HN 0.678 nan 8.240 nan 0.000 0.438 256 G N 1.289 110.110 108.800 0.035 0.000 2.513 256 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.219 256 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.219 256 G C 1.821 176.802 174.900 0.136 0.000 1.160 256 G CA 1.210 46.358 45.100 0.081 0.000 0.767 256 G HN 0.634 nan 8.290 nan 0.000 0.571 257 A N 0.594 123.461 122.820 0.078 0.000 1.873 257 A HA 0.076 4.392 4.320 -0.007 0.000 0.215 257 A C 2.445 180.132 177.584 0.171 0.000 1.186 257 A CA 1.371 53.506 52.037 0.163 0.000 0.616 257 A CB -0.356 18.708 19.000 0.107 0.000 0.823 257 A HN 0.388 nan 8.150 nan 0.000 0.442 258 I N 0.422 120.981 120.570 -0.019 0.000 2.127 258 I HA -0.277 3.888 4.170 -0.007 0.000 0.241 258 I C 2.306 178.527 176.117 0.175 0.000 1.075 258 I CA 1.277 62.579 61.300 0.004 0.000 1.334 258 I CB -0.445 37.451 38.000 -0.173 0.000 1.040 258 I HN 0.306 nan 8.210 nan 0.000 0.405 259 I N 0.558 121.244 120.570 0.193 0.000 2.113 259 I HA -0.384 3.782 4.170 -0.007 0.000 0.242 259 I C 2.661 179.103 176.117 0.541 0.000 1.057 259 I CA 2.199 63.706 61.300 0.345 0.000 1.314 259 I CB -1.214 36.929 38.000 0.238 0.000 1.022 259 I HN 0.252 nan 8.210 nan 0.000 0.408 260 F N 1.155 121.316 119.950 0.352 0.000 2.113 260 F HA -0.220 4.303 4.527 -0.007 0.000 0.297 260 F C 2.830 178.901 175.800 0.452 0.000 1.103 260 F CA 1.572 59.824 58.000 0.421 0.000 1.248 260 F CB -0.212 38.928 39.000 0.235 0.000 0.999 260 F HN -0.136 nan 8.300 nan 0.000 0.475 261 M N 0.381 120.171 119.600 0.317 0.000 2.089 261 M HA -0.296 4.180 4.480 -0.007 0.000 0.257 261 M C 2.142 178.663 176.300 0.369 0.000 1.071 261 M CA 2.103 57.569 55.300 0.276 0.000 1.096 261 M CB -0.522 32.293 32.600 0.359 0.000 1.330 261 M HN 0.328 nan 8.290 nan 0.000 0.403 262 I N -0.829 119.942 120.570 0.336 0.000 2.454 262 I HA -0.322 3.844 4.170 -0.007 0.000 0.254 262 I C 1.811 178.086 176.117 0.265 0.000 1.156 262 I CA 1.230 62.672 61.300 0.236 0.000 1.433 262 I CB -0.409 37.552 38.000 -0.065 0.000 1.082 262 I HN 0.293 nan 8.210 nan 0.000 0.432 263 Y N 0.488 120.914 120.300 0.209 0.000 2.165 263 Y HA -0.265 4.280 4.550 -0.007 0.000 0.286 263 Y C 2.359 178.405 175.900 0.244 0.000 1.155 263 Y CA 1.436 59.673 58.100 0.228 0.000 1.164 263 Y CB -0.428 38.054 38.460 0.036 0.000 0.978 263 Y HN 0.098 nan 8.280 nan 0.000 0.513 264 L N -1.859 119.527 121.223 0.272 0.000 2.083 264 L HA -0.238 4.098 4.340 -0.007 0.000 0.209 264 L C 2.082 179.125 176.870 0.289 0.000 1.083 264 L CA 1.255 56.216 54.840 0.200 0.000 0.752 264 L CB -0.649 41.433 42.059 0.039 0.000 0.899 264 L HN 0.178 nan 8.230 nan 0.000 0.433 265 F N -1.322 118.775 119.950 0.245 0.000 2.171 265 F HA -0.264 4.259 4.527 -0.007 0.000 0.300 265 F C 2.299 178.274 175.800 0.291 0.000 1.090 265 F CA 1.447 59.619 58.000 0.286 0.000 1.293 265 F CB -0.471 38.691 39.000 0.270 0.000 1.013 265 F HN -0.043 nan 8.300 nan 0.000 0.486 266 Y N -1.627 118.926 120.300 0.422 0.000 2.163 266 Y HA -0.244 4.302 4.550 -0.007 0.000 0.288 266 Y C 2.308 178.386 175.900 0.297 0.000 1.136 266 Y CA 1.458 59.732 58.100 0.290 0.000 1.147 266 Y CB -1.007 37.543 38.460 0.150 0.000 0.987 266 Y HN 0.020 nan 8.280 nan 0.000 0.509 267 F N -0.003 120.159 119.950 0.352 0.000 2.095 267 F HA -0.265 4.258 4.527 -0.007 0.000 0.298 267 F C 2.188 178.119 175.800 0.219 0.000 1.104 267 F CA 1.570 59.715 58.000 0.242 0.000 1.232 267 F CB -0.685 38.424 39.000 0.181 0.000 0.987 267 F HN -0.189 nan 8.300 nan 0.000 0.475 268 V N 0.315 120.392 119.914 0.272 0.000 2.307 268 V HA -0.273 3.843 4.120 -0.007 0.000 0.245 268 V C 2.734 179.025 176.094 0.329 0.000 1.045 268 V CA 1.576 63.992 62.300 0.193 0.000 1.024 268 V CB -1.663 30.233 31.823 0.122 0.000 0.651 268 V HN 0.478 nan 8.190 nan 0.000 0.449 269 A N 0.088 123.210 122.820 0.503 0.000 1.915 269 A HA -0.257 4.059 4.320 -0.007 0.000 0.220 269 A C 2.435 180.110 177.584 0.152 0.000 1.198 269 A CA 2.630 54.852 52.037 0.308 0.000 0.647 269 A CB -0.979 18.149 19.000 0.215 0.000 0.825 269 A HN 0.339 nan 8.150 nan 0.000 0.456 270 V N 0.587 120.555 119.914 0.090 0.000 2.295 270 V HA -0.271 3.845 4.120 -0.007 0.000 0.246 270 V C 2.478 178.562 176.094 -0.017 0.000 1.049 270 V CA 1.866 64.179 62.300 0.021 0.000 1.024 270 V CB -0.657 31.153 31.823 -0.022 0.000 0.648 270 V HN 0.547 nan 8.190 nan 0.000 0.447 271 I N 0.000 120.496 120.570 -0.123 0.000 2.091 271 I HA -0.253 3.913 4.170 -0.007 0.000 0.239 271 I C 2.651 178.781 176.117 0.023 0.000 1.061 271 I CA 1.934 63.174 61.300 -0.100 0.000 1.317 271 I CB -1.369 36.548 38.000 -0.139 0.000 1.031 271 I HN 0.439 nan 8.210 nan 0.000 0.401 272 E N 1.354 121.614 120.200 0.100 0.000 2.058 272 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 272 E C 2.368 179.049 176.600 0.135 0.000 0.997 272 E CA 1.413 57.893 56.400 0.134 0.000 0.801 272 E CB -0.161 29.670 29.700 0.217 0.000 0.746 272 E HN 0.275 nan 8.360 nan 0.000 0.450 273 V N 0.860 120.866 119.914 0.153 0.000 2.392 273 V HA -0.268 3.848 4.120 -0.007 0.000 0.249 273 V C 2.446 178.656 176.094 0.195 0.000 1.059 273 V CA 2.211 64.619 62.300 0.179 0.000 1.051 273 V CB -0.687 31.234 31.823 0.163 0.000 0.658 273 V HN 0.340 nan 8.190 nan 0.000 0.455 274 T N -0.618 114.022 114.554 0.144 0.000 2.770 274 T HA -0.134 4.212 4.350 -0.007 0.000 0.263 274 T C 1.929 176.657 174.700 0.047 0.000 1.039 274 T CA 1.554 63.700 62.100 0.076 0.000 1.142 274 T CB -0.171 68.728 68.868 0.051 0.000 0.868 274 T HN 0.265 nan 8.240 nan 0.000 0.435 275 V N 1.755 121.695 119.914 0.044 0.000 2.255 275 V HA -0.247 3.869 4.120 -0.007 0.000 0.247 275 V C 2.725 178.872 176.094 0.087 0.000 1.051 275 V CA 1.989 64.319 62.300 0.049 0.000 1.018 275 V CB -0.737 31.100 31.823 0.023 0.000 0.641 275 V HN 0.514 nan 8.190 nan 0.000 0.445 276 Q N -0.365 119.480 119.800 0.075 0.000 2.062 276 Q HA -0.351 3.985 4.340 -0.007 0.000 0.209 276 Q C 2.259 178.295 176.000 0.059 0.000 0.996 276 Q CA 2.772 58.615 55.803 0.066 0.000 0.859 276 Q CB -0.326 28.463 28.738 0.086 0.000 0.920 276 Q HN 0.865 nan 8.270 nan 0.000 0.415 277 H N -0.849 118.173 119.070 -0.080 0.000 2.293 277 H HA -0.202 4.350 4.556 -0.007 0.000 0.300 277 H C 1.845 177.092 175.328 -0.135 0.000 1.082 277 H CA 2.240 58.171 56.048 -0.196 0.000 1.308 277 H CB -0.722 28.660 29.762 -0.634 0.000 1.375 277 H HN 0.435 nan 8.280 nan 0.000 0.495 278 Y N 0.565 120.732 120.300 -0.222 0.000 2.081 278 Y HA -0.297 4.249 4.550 -0.007 0.000 0.280 278 Y C 2.357 178.137 175.900 -0.200 0.000 1.163 278 Y CA 2.115 60.078 58.100 -0.229 0.000 1.135 278 Y CB -0.378 38.020 38.460 -0.104 0.000 0.970 278 Y HN 0.228 nan 8.280 nan 0.000 0.498 279 L N 0.326 121.546 121.223 -0.004 0.000 2.012 279 L HA -0.289 4.047 4.340 -0.007 0.000 0.210 279 L C 2.572 179.343 176.870 -0.164 0.000 1.073 279 L CA 2.112 56.912 54.840 -0.067 0.000 0.748 279 L CB -0.722 41.342 42.059 0.008 0.000 0.891 279 L HN 0.199 nan 8.230 nan 0.000 0.431 280 K N 0.279 120.582 120.400 -0.161 0.000 2.044 280 K HA -0.192 4.124 4.320 -0.007 0.000 0.210 280 K C 1.925 178.386 176.600 -0.232 0.000 1.049 280 K CA 1.789 57.979 56.287 -0.162 0.000 0.927 280 K CB -0.182 32.246 32.500 -0.120 0.000 0.713 280 K HN 0.071 nan 8.250 nan 0.000 0.443 281 V N 1.400 121.088 119.914 -0.378 0.000 2.626 281 V HA -0.156 3.960 4.120 -0.007 0.000 0.252 281 V C 1.924 177.840 176.094 -0.296 0.000 1.067 281 V CA 1.852 63.935 62.300 -0.362 0.000 1.081 281 V CB -0.393 31.134 31.823 -0.494 0.000 0.686 281 V HN 0.423 nan 8.190 nan 0.000 0.468 282 E N -0.562 119.436 120.200 -0.337 0.000 2.437 282 E HA 0.073 4.419 4.350 -0.007 0.000 0.189 282 E C 0.657 177.156 176.600 -0.168 0.000 1.054 282 E CA 0.210 56.441 56.400 -0.281 0.000 0.874 282 E CB 0.153 29.634 29.700 -0.364 0.000 1.011 282 E HN 0.474 nan 8.360 nan 0.000 0.474 283 S N 0.807 116.418 115.700 -0.148 0.000 3.698 283 S HA -0.193 4.273 4.470 -0.007 0.000 0.338 283 S C -0.267 174.287 174.600 -0.077 0.000 1.089 283 S CA 1.055 59.197 58.200 -0.098 0.000 0.991 283 S CB -1.126 62.026 63.200 -0.080 0.000 0.909 283 S HN 0.617 nan 8.310 nan 0.000 0.485 284 Q N -2.025 117.726 119.800 -0.081 0.000 3.064 284 Q HA 0.409 4.745 4.340 -0.007 0.000 0.258 284 Q C -2.870 173.103 176.000 -0.045 0.000 0.972 284 Q CA -1.873 53.898 55.803 -0.053 0.000 0.761 284 Q CB 1.314 30.027 28.738 -0.041 0.000 1.281 284 Q HN 0.154 nan 8.270 nan 0.000 0.455 285 P HA -0.057 nan 4.420 nan 0.000 0.225 285 P C 1.162 178.448 177.300 -0.023 0.000 1.156 285 P CA 1.370 64.452 63.100 -0.031 0.000 0.787 285 P CB 0.324 32.008 31.700 -0.026 0.000 0.802 286 A N 0.205 123.011 122.820 -0.023 0.000 1.929 286 A HA -0.156 4.160 4.320 -0.007 0.000 0.216 286 A C 2.230 179.800 177.584 -0.023 0.000 1.176 286 A CA 1.071 53.095 52.037 -0.021 0.000 0.628 286 A CB -0.758 18.230 19.000 -0.019 0.000 0.816 286 A HN 0.037 nan 8.150 nan 0.000 0.444 287 R N -0.321 120.166 120.500 -0.021 0.000 2.070 287 R HA -0.092 4.244 4.340 -0.007 0.000 0.233 287 R C 2.551 178.839 176.300 -0.020 0.000 1.137 287 R CA 1.252 57.340 56.100 -0.019 0.000 0.945 287 R CB -0.786 29.507 30.300 -0.011 0.000 0.845 287 R HN 0.482 nan 8.270 nan 0.000 0.430 288 A N 1.909 124.720 122.820 -0.015 0.000 1.881 288 A HA -0.268 4.048 4.320 -0.007 0.000 0.219 288 A C 2.494 180.064 177.584 -0.024 0.000 1.215 288 A CA 2.398 54.428 52.037 -0.011 0.000 0.648 288 A CB -0.972 18.024 19.000 -0.008 0.000 0.832 288 A HN 0.450 nan 8.150 nan 0.000 0.455 289 A N -0.350 122.454 122.820 -0.026 0.000 1.948 289 A HA -0.135 4.181 4.320 -0.007 0.000 0.220 289 A C 2.440 179.989 177.584 -0.057 0.000 1.177 289 A CA 2.739 54.754 52.037 -0.037 0.000 0.636 289 A CB -0.830 18.153 19.000 -0.028 0.000 0.815 289 A HN 1.186 nan 8.150 nan 0.000 0.449 290 S N -1.112 114.557 115.700 -0.052 0.000 2.486 290 S HA 0.145 4.610 4.470 -0.007 0.000 0.220 290 S C 1.728 176.280 174.600 -0.080 0.000 1.011 290 S CA 0.608 58.770 58.200 -0.064 0.000 0.921 290 S CB -0.524 62.646 63.200 -0.049 0.000 0.785 290 S HN 0.426 nan 8.310 nan 0.000 0.517 291 I N 2.560 123.089 120.570 -0.067 0.000 2.226 291 I HA -0.175 3.991 4.170 -0.007 0.000 0.245 291 I C 2.607 178.649 176.117 -0.125 0.000 1.100 291 I CA 1.631 62.884 61.300 -0.077 0.000 1.374 291 I CB -0.758 37.217 38.000 -0.043 0.000 1.057 291 I HN 0.343 nan 8.210 nan 0.000 0.413 292 T N -0.025 114.459 114.554 -0.117 0.000 2.777 292 T HA -0.144 4.202 4.350 -0.007 0.000 0.266 292 T C 2.017 176.546 174.700 -0.285 0.000 1.040 292 T CA 1.031 63.025 62.100 -0.176 0.000 1.141 292 T CB -0.283 68.523 68.868 -0.103 0.000 0.868 292 T HN 0.273 nan 8.240 nan 0.000 0.444 293 R N 0.834 121.203 120.500 -0.219 0.000 2.120 293 R HA 0.034 4.370 4.340 -0.007 0.000 0.234 293 R C 2.807 178.963 176.300 -0.239 0.000 1.123 293 R CA 1.173 57.132 56.100 -0.235 0.000 0.975 293 R CB -0.440 29.774 30.300 -0.143 0.000 0.866 293 R HN 0.411 nan 8.270 nan 0.000 0.446 294 A N 0.401 123.098 122.820 -0.204 0.000 1.855 294 A HA -0.145 4.171 4.320 -0.007 0.000 0.215 294 A C 2.193 179.622 177.584 -0.257 0.000 1.191 294 A CA 1.735 53.661 52.037 -0.185 0.000 0.613 294 A CB -0.531 18.383 19.000 -0.144 0.000 0.829 294 A HN 0.237 nan 8.150 nan 0.000 0.442 295 S N -0.157 115.325 115.700 -0.363 0.000 2.374 295 S HA -0.222 4.244 4.470 -0.007 0.000 0.227 295 S C 1.959 176.138 174.600 -0.701 0.000 1.037 295 S CA 1.563 59.441 58.200 -0.537 0.000 1.024 295 S CB -0.411 62.178 63.200 -1.017 0.000 0.861 295 S HN 0.605 nan 8.310 nan 0.000 0.456 296 R N 0.280 120.359 120.500 -0.702 0.000 2.154 296 R HA -0.123 4.213 4.340 -0.007 0.000 0.248 296 R C 1.870 178.060 176.300 -0.183 0.000 1.155 296 R CA 1.581 57.366 56.100 -0.525 0.000 0.979 296 R CB -0.439 29.441 30.300 -0.700 0.000 0.869 296 R HN 0.434 nan 8.270 nan 0.000 0.452 297 I N -0.734 119.734 120.570 -0.171 0.000 2.729 297 I HA -0.013 4.153 4.170 -0.007 0.000 0.256 297 I C 2.450 178.512 176.117 -0.093 0.000 1.115 297 I CA 0.535 61.790 61.300 -0.076 0.000 1.446 297 I CB -0.224 37.742 38.000 -0.057 0.000 1.176 297 I HN 0.079 nan 8.210 nan 0.000 0.446 298 A N 1.243 123.979 122.820 -0.140 0.000 1.859 298 A HA -0.258 4.057 4.320 -0.007 0.000 0.217 298 A C 2.155 179.623 177.584 -0.193 0.000 1.198 298 A CA 1.816 53.751 52.037 -0.170 0.000 0.629 298 A CB -1.280 17.576 19.000 -0.240 0.000 0.830 298 A HN 0.306 nan 8.150 nan 0.000 0.446 299 F N 0.390 120.107 119.950 -0.388 0.000 2.027 299 F HA -0.181 4.342 4.527 -0.007 0.000 0.297 299 F C -0.012 175.580 175.800 -0.348 0.000 1.129 299 F CA 2.683 60.419 58.000 -0.440 0.000 1.195 299 F CB -1.493 36.963 39.000 -0.907 0.000 0.960 299 F HN 0.207 nan 8.300 nan 0.000 0.485 300 P HA -0.136 nan 4.420 nan 0.000 0.215 300 P C 1.963 179.373 177.300 0.184 0.000 1.153 300 P CA 1.437 64.556 63.100 0.031 0.000 0.853 300 P CB -0.134 31.617 31.700 0.084 0.000 0.788 301 V N -0.198 119.767 119.914 0.085 0.000 2.255 301 V HA -0.206 3.910 4.120 -0.007 0.000 0.247 301 V C 2.527 178.693 176.094 0.120 0.000 1.051 301 V CA 1.906 64.257 62.300 0.084 0.000 1.018 301 V CB -1.166 30.672 31.823 0.024 0.000 0.641 301 V HN -0.055 nan 8.190 nan 0.000 0.445 302 V N -0.865 119.118 119.914 0.115 0.000 2.515 302 V HA -0.254 3.862 4.120 -0.007 0.000 0.250 302 V C 2.086 178.405 176.094 0.374 0.000 1.058 302 V CA 2.200 64.595 62.300 0.159 0.000 1.064 302 V CB -0.819 31.023 31.823 0.032 0.000 0.675 302 V HN 0.573 nan 8.190 nan 0.000 0.461 303 F N -0.139 120.020 119.950 0.348 0.000 2.134 303 F HA -0.170 4.352 4.527 -0.007 0.000 0.299 303 F C 2.208 178.113 175.800 0.176 0.000 1.097 303 F CA 1.577 59.724 58.000 0.245 0.000 1.264 303 F CB 0.020 39.113 39.000 0.154 0.000 1.001 303 F HN 0.040 nan 8.300 nan 0.000 0.479 304 L N 0.171 121.509 121.223 0.192 0.000 2.027 304 L HA -0.188 4.148 4.340 -0.007 0.000 0.206 304 L C 2.268 179.153 176.870 0.025 0.000 1.074 304 L CA 1.510 56.396 54.840 0.076 0.000 0.745 304 L CB -0.745 41.397 42.059 0.138 0.000 0.898 304 L HN 0.257 nan 8.230 nan 0.000 0.433 305 L N 0.023 121.284 121.223 0.063 0.000 2.012 305 L HA -0.229 4.106 4.340 -0.007 0.000 0.210 305 L C 2.894 179.793 176.870 0.049 0.000 1.073 305 L CA 1.578 56.447 54.840 0.049 0.000 0.748 305 L CB -0.975 41.113 42.059 0.049 0.000 0.891 305 L HN 0.333 nan 8.230 nan 0.000 0.431 306 A N 0.191 123.054 122.820 0.071 0.000 1.940 306 A HA -0.258 4.058 4.320 -0.007 0.000 0.219 306 A C 1.974 179.578 177.584 0.033 0.000 1.176 306 A CA 2.308 54.398 52.037 0.089 0.000 0.631 306 A CB -0.777 18.334 19.000 0.184 0.000 0.814 306 A HN 0.479 nan 8.150 nan 0.000 0.446 307 N N -0.274 118.368 118.700 -0.098 0.000 2.120 307 N HA -0.078 4.658 4.740 -0.007 0.000 0.188 307 N C 1.537 177.083 175.510 0.061 0.000 1.024 307 N CA 1.584 54.584 53.050 -0.083 0.000 0.852 307 N CB -0.342 37.999 38.487 -0.243 0.000 1.003 307 N HN 0.542 nan 8.380 nan 0.000 0.424 308 I N 0.648 121.248 120.570 0.050 0.000 2.163 308 I HA -0.271 3.895 4.170 -0.007 0.000 0.243 308 I C 1.806 178.016 176.117 0.155 0.000 1.085 308 I CA 1.029 62.381 61.300 0.087 0.000 1.347 308 I CB -0.293 37.732 38.000 0.042 0.000 1.044 308 I HN 0.161 nan 8.210 nan 0.000 0.408 309 I N 0.369 121.020 120.570 0.136 0.000 2.151 309 I HA -0.347 3.818 4.170 -0.007 0.000 0.243 309 I C 2.497 178.794 176.117 0.300 0.000 1.080 309 I CA 1.627 63.045 61.300 0.197 0.000 1.339 309 I CB -0.427 37.663 38.000 0.150 0.000 1.039 309 I HN 0.238 nan 8.210 nan 0.000 0.409 310 L N 0.399 121.794 121.223 0.287 0.000 2.017 310 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 310 L C 2.905 180.054 176.870 0.466 0.000 1.073 310 L CA 1.407 56.492 54.840 0.409 0.000 0.745 310 L CB -0.713 41.573 42.059 0.378 0.000 0.894 310 L HN 0.266 nan 8.230 nan 0.000 0.432 311 A N -0.207 122.844 122.820 0.385 0.000 1.908 311 A HA -0.289 4.027 4.320 -0.007 0.000 0.218 311 A C 2.168 179.953 177.584 0.336 0.000 1.181 311 A CA 1.648 53.888 52.037 0.339 0.000 0.627 311 A CB -0.877 18.240 19.000 0.194 0.000 0.818 311 A HN 0.408 nan 8.150 nan 0.000 0.445 312 F N 0.659 120.704 119.950 0.159 0.000 2.046 312 F HA -0.194 4.329 4.527 -0.007 0.000 0.297 312 F C 2.021 177.880 175.800 0.099 0.000 1.123 312 F CA 2.002 60.068 58.000 0.109 0.000 1.199 312 F CB -0.273 38.770 39.000 0.072 0.000 0.972 312 F HN 0.139 nan 8.300 nan 0.000 0.474 313 L N -1.010 120.291 121.223 0.131 0.000 2.137 313 L HA -0.277 4.059 4.340 -0.007 0.000 0.213 313 L C 2.223 178.955 176.870 -0.229 0.000 1.085 313 L CA 1.559 56.356 54.840 -0.072 0.000 0.760 313 L CB -0.763 41.330 42.059 0.057 0.000 0.893 313 L HN 0.226 nan 8.230 nan 0.000 0.434 314 F N -2.357 117.459 119.950 -0.224 0.000 2.656 314 F HA 0.152 4.675 4.527 -0.007 0.000 0.291 314 F C 0.849 176.197 175.800 -0.753 0.000 1.122 314 F CA -0.068 57.626 58.000 -0.510 0.000 1.427 314 F CB 0.428 39.016 39.000 -0.687 0.000 1.125 314 F HN -0.177 nan 8.300 nan 0.000 0.583 315 F N 0.000 119.876 119.950 -0.123 0.000 2.286 315 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 315 F CB 0.000 38.872 39.000 -0.214 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574