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 2w62_1_A DATA FIRST_RESID 29 DATA SEQUENCE SFEKTPAIKI VGNKFFDSES GEQFFIKGIA YQLQRSXXXX XXXXGAFETS DATA SEQUENCE YIDALADPKI cLRDIPFLKM LGVNTLRVYA IDPTKSHDIc MEALSAEGMY DATA SEQUENCE VLLDLSEPDI SINRENPSWD VHIFERYKSV IDAMSSFPNL LGYFAGNEVT DATA SEQUENCE NDHTNTFASP FVKAAIRDAK EYISHSNHRK IPVGYSTNDD AMTRDNLARY DATA SEQUENCE FVcGDVKADF YGINMYEWcG YSTYGTSGYR ERTKEFEGYP IPVFFSEFGc DATA SEQUENCE NLVRPRPFTE VSALYGNKMS SVWSGGLAYM YFEEENEYGV VKINDNDGVD DATA SEQUENCE ILPDFKNLKK EFAKADPKGI TEEEYLTXXX XXXXESVEcP HIAVGVWEAN DATA SEQUENCE EKLPETPDRS KcAcLDEILP cEIVPFXXXX GKYEEYFSYL cSKVDcSDIL DATA SEQUENCE ANGKTGEYGE FSDcSVEQKL SLQLSKLYCK IGANDRHcPL NDKNVYFNLE DATA SEQUENCE SLQPXXXXXX c 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.373 174.600 -0.379 0.000 1.055 29 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 29 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 30 F N 2.749 122.686 119.950 -0.022 0.000 2.698 30 F HA 0.333 4.854 4.527 -0.011 0.000 0.304 30 F C 1.839 177.607 175.800 -0.054 0.000 1.108 30 F CA -0.480 57.492 58.000 -0.045 0.000 1.263 30 F CB 0.663 39.646 39.000 -0.029 0.000 1.013 30 F HN 0.589 nan 8.300 nan 0.000 0.532 31 E N 0.757 120.993 120.200 0.059 0.000 2.118 31 E HA -0.224 4.119 4.350 -0.011 0.000 0.195 31 E C 1.502 178.116 176.600 0.022 0.000 0.992 31 E CA 1.197 57.620 56.400 0.039 0.000 0.804 31 E CB -0.270 29.437 29.700 0.012 0.000 0.741 31 E HN 0.440 nan 8.360 nan 0.000 0.458 32 K N 0.651 121.043 120.400 -0.014 0.000 2.439 32 K HA -0.019 4.294 4.320 -0.011 0.000 0.197 32 K C 0.655 177.238 176.600 -0.029 0.000 1.041 32 K CA 1.047 57.318 56.287 -0.026 0.000 0.970 32 K CB 0.206 32.668 32.500 -0.063 0.000 0.773 32 K HN 0.124 nan 8.250 nan 0.000 0.479 33 T N -0.190 114.338 114.554 -0.044 0.000 3.226 33 T HA 0.329 4.672 4.350 -0.011 0.000 0.378 33 T C -2.920 171.800 174.700 0.033 0.000 1.380 33 T CA -2.439 59.580 62.100 -0.135 0.000 1.396 33 T CB 1.157 69.666 68.868 -0.599 0.000 1.044 33 T HN -0.252 nan 8.240 nan 0.000 0.586 34 P HA 0.391 nan 4.420 nan 0.000 0.271 34 P C 0.224 177.591 177.300 0.112 0.000 1.218 34 P CA -0.336 62.819 63.100 0.092 0.000 0.780 34 P CB 0.362 32.108 31.700 0.076 0.000 0.901 35 A N 3.516 126.360 122.820 0.040 0.000 2.540 35 A HA 0.187 4.500 4.320 -0.011 0.000 0.239 35 A C 0.300 177.835 177.584 -0.081 0.000 1.061 35 A CA 0.179 52.213 52.037 -0.004 0.000 0.758 35 A CB -0.664 18.316 19.000 -0.033 0.000 0.991 35 A HN 0.377 nan 8.150 nan 0.000 0.502 36 I N 2.290 122.722 120.570 -0.229 0.000 2.365 36 I HA 0.319 4.482 4.170 -0.011 0.000 0.291 36 I C 0.629 176.668 176.117 -0.130 0.000 1.004 36 I CA -0.061 61.028 61.300 -0.352 0.000 1.311 36 I CB 0.993 38.455 38.000 -0.897 0.000 1.401 36 I HN 0.863 nan 8.210 nan 0.000 0.491 37 K N 5.925 126.327 120.400 0.004 0.000 2.350 37 K HA 0.786 5.099 4.320 -0.011 0.000 0.241 37 K C -1.141 175.564 176.600 0.176 0.000 0.994 37 K CA -0.842 55.498 56.287 0.088 0.000 0.839 37 K CB 2.226 34.773 32.500 0.079 0.000 1.244 37 K HN 0.359 nan 8.250 nan 0.000 0.443 38 I N 1.810 122.466 120.570 0.143 0.000 2.377 38 I HA 0.288 4.451 4.170 -0.011 0.000 0.293 38 I C -1.014 175.191 176.117 0.147 0.000 0.987 38 I CA -1.242 60.107 61.300 0.082 0.000 1.185 38 I CB 1.995 39.994 38.000 -0.001 0.000 1.341 38 I HN 0.312 nan 8.210 nan 0.000 0.455 39 V N 5.733 125.795 119.914 0.246 0.000 2.483 39 V HA 0.599 4.712 4.120 -0.011 0.000 0.297 39 V C 0.771 177.082 176.094 0.362 0.000 1.027 39 V CA -0.084 62.390 62.300 0.290 0.000 0.855 39 V CB 0.866 32.864 31.823 0.291 0.000 0.995 39 V HN 1.100 nan 8.190 nan 0.000 0.424 40 G N 5.462 114.425 108.800 0.272 0.000 2.660 40 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.321 40 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.321 40 G C 0.481 175.444 174.900 0.105 0.000 1.246 40 G CA 0.992 46.246 45.100 0.257 0.000 1.000 40 G HN 1.285 nan 8.290 nan 0.000 0.550 41 N N 1.101 119.853 118.700 0.087 0.000 2.321 41 N HA 0.328 5.061 4.740 -0.011 0.000 0.242 41 N C 0.094 175.440 175.510 -0.274 0.000 1.141 41 N CA 0.296 53.300 53.050 -0.076 0.000 0.864 41 N CB 0.501 38.985 38.487 -0.006 0.000 1.100 41 N HN 0.773 nan 8.380 nan 0.000 0.510 42 K N -0.257 119.902 120.400 -0.401 0.000 2.435 42 K HA 0.411 4.725 4.320 -0.011 0.000 0.251 42 K C -1.216 174.954 176.600 -0.718 0.000 0.954 42 K CA -0.731 55.157 56.287 -0.666 0.000 0.820 42 K CB 1.501 33.435 32.500 -0.944 0.000 1.292 42 K HN -0.133 nan 8.250 nan 0.000 0.436 43 F N 1.339 120.913 119.950 -0.626 0.000 2.385 43 F HA 0.473 4.993 4.527 -0.012 0.000 0.336 43 F C -0.219 175.106 175.800 -0.791 0.000 1.100 43 F CA -0.248 57.460 58.000 -0.486 0.000 1.116 43 F CB 0.628 39.435 39.000 -0.321 0.000 1.166 43 F HN 0.264 nan 8.300 nan 0.000 0.511 44 F N 0.623 120.611 119.950 0.063 0.000 2.565 44 F HA 0.213 4.733 4.527 -0.011 0.000 0.313 44 F C -0.096 175.687 175.800 -0.028 0.000 1.091 44 F CA -1.327 56.681 58.000 0.013 0.000 0.915 44 F CB 1.217 40.217 39.000 0.000 0.000 1.208 44 F HN 0.312 nan 8.300 nan 0.000 0.453 45 D N 1.333 121.835 120.400 0.170 0.000 2.412 45 D HA -0.021 4.612 4.640 -0.011 0.000 0.257 45 D C 1.204 177.560 176.300 0.092 0.000 1.217 45 D CA 0.426 54.471 54.000 0.075 0.000 0.897 45 D CB 1.218 42.084 40.800 0.110 0.000 1.132 45 D HN 0.641 nan 8.370 nan 0.000 0.493 46 S N 2.843 118.571 115.700 0.045 0.000 2.474 46 S HA -0.129 4.335 4.470 -0.011 0.000 0.235 46 S C 1.307 175.928 174.600 0.035 0.000 0.997 46 S CA 0.710 58.934 58.200 0.041 0.000 0.949 46 S CB 0.050 63.262 63.200 0.020 0.000 0.766 46 S HN 0.603 nan 8.310 nan 0.000 0.517 47 E N 1.228 121.453 120.200 0.042 0.000 2.099 47 E HA -0.007 4.336 4.350 -0.011 0.000 0.191 47 E C 2.320 178.945 176.600 0.041 0.000 0.962 47 E CA 0.970 57.393 56.400 0.037 0.000 0.826 47 E CB -0.017 29.707 29.700 0.040 0.000 0.788 47 E HN 0.727 nan 8.360 nan 0.000 0.461 48 S N -0.846 114.889 115.700 0.059 0.000 2.458 48 S HA 0.134 4.597 4.470 -0.011 0.000 0.223 48 S C 1.754 176.396 174.600 0.069 0.000 1.019 48 S CA 0.634 58.871 58.200 0.063 0.000 0.937 48 S CB 0.575 63.821 63.200 0.076 0.000 0.788 48 S HN 0.367 nan 8.310 nan 0.000 0.511 49 G N 0.974 109.826 108.800 0.088 0.000 2.179 49 G HA2 -0.205 3.749 3.960 -0.011 0.000 0.260 49 G HA3 -0.205 3.749 3.960 -0.011 0.000 0.260 49 G C -0.191 174.832 174.900 0.205 0.000 0.977 49 G CA 0.260 45.412 45.100 0.087 0.000 0.641 49 G HN 0.545 nan 8.290 nan 0.000 0.533 50 E N 0.510 120.839 120.200 0.215 0.000 2.366 50 E HA 0.281 4.625 4.350 -0.011 0.000 0.266 50 E C 0.686 177.464 176.600 0.297 0.000 1.051 50 E CA -0.412 56.131 56.400 0.237 0.000 0.884 50 E CB 0.797 30.591 29.700 0.157 0.000 1.006 50 E HN 0.611 nan 8.360 nan 0.000 0.417 51 Q N 1.744 121.663 119.800 0.198 0.000 2.364 51 Q HA 0.066 4.399 4.340 -0.011 0.000 0.267 51 Q C -1.107 174.795 176.000 -0.163 0.000 0.999 51 Q CA -0.041 55.626 55.803 -0.226 0.000 0.886 51 Q CB 0.344 28.858 28.738 -0.373 0.000 1.243 51 Q HN 0.388 nan 8.270 nan 0.000 0.415 52 F N 4.537 124.203 119.950 -0.473 0.000 2.404 52 F HA 0.446 4.966 4.527 -0.012 0.000 0.354 52 F C -1.615 173.870 175.800 -0.525 0.000 1.122 52 F CA -0.740 57.037 58.000 -0.371 0.000 1.080 52 F CB 0.563 39.320 39.000 -0.405 0.000 1.131 52 F HN 0.452 nan 8.300 nan 0.000 0.471 53 F N 6.685 126.157 119.950 -0.796 0.000 2.436 53 F HA 0.471 4.991 4.527 -0.011 0.000 0.340 53 F C -0.050 175.170 175.800 -0.967 0.000 1.113 53 F CA -0.826 56.809 58.000 -0.608 0.000 1.022 53 F CB 1.278 40.132 39.000 -0.244 0.000 1.128 53 F HN 0.220 nan 8.300 nan 0.000 0.466 54 I N 4.045 124.325 120.570 -0.483 0.000 2.452 54 I HA 0.111 4.274 4.170 -0.011 0.000 0.287 54 I C -0.296 175.728 176.117 -0.154 0.000 1.079 54 I CA 0.147 61.194 61.300 -0.422 0.000 1.387 54 I CB 0.370 38.150 38.000 -0.367 0.000 1.404 54 I HN 0.469 nan 8.210 nan 0.000 0.522 55 K N 5.616 125.812 120.400 -0.341 0.000 2.473 55 K HA 0.540 4.853 4.320 -0.011 0.000 0.246 55 K C -0.039 176.224 176.600 -0.562 0.000 1.011 55 K CA -0.335 55.620 56.287 -0.554 0.000 0.984 55 K CB 1.670 33.540 32.500 -1.050 0.000 1.250 55 K HN 0.777 nan 8.250 nan 0.000 0.454 56 G N 1.786 110.494 108.800 -0.153 0.000 2.816 56 G HA2 0.813 4.767 3.960 -0.011 0.000 0.288 56 G HA3 0.813 4.767 3.960 -0.011 0.000 0.288 56 G C -1.484 173.459 174.900 0.073 0.000 1.334 56 G CA -0.638 44.426 45.100 -0.060 0.000 0.978 56 G HN 0.481 nan 8.290 nan 0.000 0.493 57 I N -0.443 120.145 120.570 0.029 0.000 2.775 57 I HA 0.618 4.781 4.170 -0.011 0.000 0.295 57 I C 0.071 176.240 176.117 0.088 0.000 1.287 57 I CA -1.008 60.322 61.300 0.050 0.000 1.029 57 I CB 2.026 40.055 38.000 0.050 0.000 1.282 57 I HN 0.778 nan 8.210 nan 0.000 0.426 58 A N 5.598 128.496 122.820 0.130 0.000 2.462 58 A HA 0.323 4.636 4.320 -0.011 0.000 0.243 58 A C -1.446 176.294 177.584 0.260 0.000 1.076 58 A CA 0.326 52.499 52.037 0.226 0.000 0.773 58 A CB 0.075 19.284 19.000 0.349 0.000 1.010 58 A HN 0.680 nan 8.150 nan 0.000 0.493 59 Y N 1.421 121.819 120.300 0.164 0.000 2.400 59 Y HA 0.529 5.073 4.550 -0.011 0.000 0.335 59 Y C -0.567 175.544 175.900 0.351 0.000 1.066 59 Y CA -0.320 57.878 58.100 0.163 0.000 1.285 59 Y CB 1.311 39.771 38.460 -0.000 0.000 1.103 59 Y HN 0.758 nan 8.280 nan 0.000 0.490 60 Q N 4.844 124.787 119.800 0.237 0.000 2.313 60 Q HA 0.428 4.761 4.340 -0.011 0.000 0.255 60 Q C -2.399 173.653 176.000 0.086 0.000 0.944 60 Q CA -0.528 55.381 55.803 0.177 0.000 0.881 60 Q CB 1.390 30.303 28.738 0.292 0.000 1.375 60 Q HN 0.711 nan 8.270 nan 0.000 0.422 61 L N 3.157 124.272 121.223 -0.179 0.000 2.439 61 L HA 0.534 4.868 4.340 -0.011 0.000 0.261 61 L C -0.318 176.460 176.870 -0.153 0.000 1.153 61 L CA 0.477 55.071 54.840 -0.411 0.000 0.808 61 L CB 1.206 42.950 42.059 -0.524 0.000 1.126 61 L HN 0.825 nan 8.230 nan 0.000 0.460 62 Q N 2.187 121.897 119.800 -0.150 0.000 2.421 62 Q HA 0.567 4.900 4.340 -0.011 0.000 0.280 62 Q C -1.151 174.806 176.000 -0.071 0.000 1.085 62 Q CA -1.044 54.722 55.803 -0.061 0.000 0.807 62 Q CB 1.727 30.448 28.738 -0.029 0.000 1.405 62 Q HN 0.440 nan 8.270 nan 0.000 0.419 63 R N 1.167 121.645 120.500 -0.038 0.000 2.389 63 R HA 0.243 4.576 4.340 -0.011 0.000 0.295 63 R C 0.283 176.563 176.300 -0.032 0.000 1.075 63 R CA 0.044 56.120 56.100 -0.040 0.000 1.005 63 R CB 0.941 31.224 30.300 -0.029 0.000 0.987 63 R HN 0.861 nan 8.270 nan 0.000 0.452 74 A N -0.060 122.812 122.820 0.086 0.000 2.252 74 A HA 0.537 4.850 4.320 -0.011 0.000 0.207 74 A C 1.356 179.252 177.584 0.520 0.000 1.194 74 A CA 0.924 53.120 52.037 0.264 0.000 0.809 74 A CB -0.504 18.667 19.000 0.285 0.000 0.814 74 A HN 0.309 nan 8.150 nan 0.000 0.482 75 F N -0.252 119.694 119.950 -0.007 0.000 2.752 75 F HA 0.224 4.744 4.527 -0.012 0.000 0.310 75 F C 0.949 176.736 175.800 -0.023 0.000 1.097 75 F CA -0.221 57.772 58.000 -0.011 0.000 1.238 75 F CB 0.252 39.244 39.000 -0.013 0.000 1.061 75 F HN 0.482 nan 8.300 nan 0.000 0.591 76 E N -0.541 119.749 120.200 0.150 0.000 2.416 76 E HA 0.414 4.757 4.350 -0.011 0.000 0.273 76 E C -0.657 175.920 176.600 -0.039 0.000 0.935 76 E CA -0.913 55.507 56.400 0.034 0.000 0.784 76 E CB 1.843 31.553 29.700 0.016 0.000 1.301 76 E HN -0.017 nan 8.360 nan 0.000 0.454 77 T N -0.633 113.829 114.554 -0.154 0.000 2.926 77 T HA 0.023 4.366 4.350 -0.011 0.000 0.307 77 T C 1.317 175.853 174.700 -0.273 0.000 1.059 77 T CA 0.058 61.957 62.100 -0.335 0.000 1.122 77 T CB 1.096 69.451 68.868 -0.854 0.000 0.972 77 T HN 0.633 nan 8.240 nan 0.000 0.545 78 S N 1.616 117.209 115.700 -0.179 0.000 2.368 78 S HA -0.050 4.414 4.470 -0.011 0.000 0.224 78 S C 0.798 175.401 174.600 0.005 0.000 1.029 78 S CA 0.289 58.474 58.200 -0.026 0.000 0.988 78 S CB -1.073 62.179 63.200 0.086 0.000 0.838 78 S HN 0.889 nan 8.310 nan 0.000 0.462 79 Y N 0.683 121.014 120.300 0.053 0.000 2.298 79 Y HA 0.745 5.288 4.550 -0.012 0.000 0.329 79 Y C -0.129 175.796 175.900 0.041 0.000 1.293 79 Y CA -1.922 56.207 58.100 0.048 0.000 1.388 79 Y CB 0.240 38.745 38.460 0.075 0.000 1.309 79 Y HN 0.016 nan 8.280 nan 0.000 0.544 80 I N 1.862 122.543 120.570 0.185 0.000 2.404 80 I HA 0.166 4.329 4.170 -0.011 0.000 0.293 80 I C -0.887 175.361 176.117 0.218 0.000 0.992 80 I CA -0.663 60.694 61.300 0.095 0.000 1.149 80 I CB 1.517 39.515 38.000 -0.003 0.000 1.315 80 I HN 0.643 nan 8.210 nan 0.000 0.446 81 D N 5.405 125.934 120.400 0.215 0.000 2.485 81 D HA 0.371 5.005 4.640 -0.011 0.000 0.229 81 D C 0.793 177.209 176.300 0.194 0.000 1.101 81 D CA -0.314 53.849 54.000 0.271 0.000 0.906 81 D CB 1.607 42.618 40.800 0.352 0.000 1.019 81 D HN 0.628 nan 8.370 nan 0.000 0.516 82 A N 3.958 126.883 122.820 0.176 0.000 2.015 82 A HA -0.075 4.238 4.320 -0.011 0.000 0.219 82 A C 2.071 179.805 177.584 0.250 0.000 1.163 82 A CA 0.719 52.868 52.037 0.186 0.000 0.646 82 A CB -0.288 18.812 19.000 0.167 0.000 0.806 82 A HN 0.673 nan 8.150 nan 0.000 0.448 83 L N -1.217 120.178 121.223 0.287 0.000 2.552 83 L HA -0.026 4.307 4.340 -0.011 0.000 0.227 83 L C 2.484 179.486 176.870 0.220 0.000 1.146 83 L CA 0.633 55.637 54.840 0.273 0.000 0.858 83 L CB -0.283 41.953 42.059 0.294 0.000 0.969 83 L HN 0.435 nan 8.230 nan 0.000 0.451 84 A N -1.542 121.360 122.820 0.137 0.000 2.238 84 A HA -0.011 4.302 4.320 -0.011 0.000 0.210 84 A C 0.383 177.956 177.584 -0.019 0.000 1.179 84 A CA 0.248 52.235 52.037 -0.083 0.000 0.827 84 A CB -0.020 18.925 19.000 -0.091 0.000 0.856 84 A HN 0.199 nan 8.150 nan 0.000 0.488 85 D N -0.925 119.503 120.400 0.046 0.000 2.408 85 D HA 0.373 5.006 4.640 -0.011 0.000 0.261 85 D C -2.173 174.164 176.300 0.062 0.000 1.190 85 D CA -2.026 52.001 54.000 0.046 0.000 0.910 85 D CB 1.464 42.297 40.800 0.054 0.000 1.097 85 D HN -0.107 nan 8.370 nan 0.000 0.522 86 P HA -0.217 nan 4.420 nan 0.000 0.217 86 P C 1.197 178.532 177.300 0.058 0.000 1.151 86 P CA 1.656 64.781 63.100 0.041 0.000 0.849 86 P CB 0.130 31.843 31.700 0.022 0.000 0.787 87 K N -0.716 119.719 120.400 0.058 0.000 2.280 87 K HA -0.089 4.224 4.320 -0.011 0.000 0.202 87 K C 1.810 178.472 176.600 0.102 0.000 1.047 87 K CA 1.375 57.702 56.287 0.068 0.000 0.942 87 K CB -0.739 31.794 32.500 0.054 0.000 0.739 87 K HN 0.174 nan 8.250 nan 0.000 0.457 88 I N 1.840 122.484 120.570 0.122 0.000 2.364 88 I HA -0.208 3.955 4.170 -0.011 0.000 0.241 88 I C 2.954 179.218 176.117 0.245 0.000 1.082 88 I CA 0.707 62.119 61.300 0.187 0.000 1.401 88 I CB -0.497 37.609 38.000 0.176 0.000 1.126 88 I HN 0.448 nan 8.210 nan 0.000 0.429 89 c N 1.202 119.929 118.600 0.211 0.000 2.425 89 c HA -0.063 4.500 4.570 -0.011 0.000 0.277 89 c C 2.582 176.721 174.090 0.082 0.000 1.280 89 c CA 0.166 56.597 56.329 0.170 0.000 1.744 89 c CB -1.504 41.070 42.510 0.107 0.000 1.989 89 c HN 0.439 nan 8.230 nan 0.000 0.491 90 L N 0.734 122.002 121.223 0.074 0.000 2.201 90 L HA -0.070 4.263 4.340 -0.011 0.000 0.212 90 L C 3.236 180.161 176.870 0.092 0.000 1.105 90 L CA 1.599 56.468 54.840 0.049 0.000 0.775 90 L CB -0.832 41.247 42.059 0.033 0.000 0.913 90 L HN 0.445 nan 8.230 nan 0.000 0.440 91 R N 0.418 121.009 120.500 0.152 0.000 2.066 91 R HA -0.156 4.177 4.340 -0.011 0.000 0.232 91 R C 1.544 178.048 176.300 0.341 0.000 1.131 91 R CA 1.844 58.081 56.100 0.229 0.000 0.955 91 R CB -0.008 30.434 30.300 0.236 0.000 0.851 91 R HN 0.334 nan 8.270 nan 0.000 0.432 92 D N 0.185 120.760 120.400 0.292 0.000 2.271 92 D HA -0.024 4.609 4.640 -0.011 0.000 0.206 92 D C 1.995 178.366 176.300 0.118 0.000 0.967 92 D CA 0.567 54.747 54.000 0.301 0.000 0.867 92 D CB 0.020 40.926 40.800 0.176 0.000 0.960 92 D HN 0.290 nan 8.370 nan 0.000 0.509 93 I N 1.609 122.170 120.570 -0.014 0.000 2.194 93 I HA -0.230 3.933 4.170 -0.011 0.000 0.246 93 I C -0.659 175.429 176.117 -0.049 0.000 1.093 93 I CA 1.311 62.551 61.300 -0.100 0.000 1.355 93 I CB -1.186 36.743 38.000 -0.118 0.000 1.046 93 I HN -0.009 nan 8.210 nan 0.000 0.413 94 P HA -0.177 nan 4.420 nan 0.000 0.217 94 P C 1.471 178.669 177.300 -0.169 0.000 1.148 94 P CA 1.643 64.647 63.100 -0.158 0.000 0.828 94 P CB -0.064 31.467 31.700 -0.282 0.000 0.783 95 F N -1.485 118.525 119.950 0.100 0.000 2.234 95 F HA -0.023 4.497 4.527 -0.011 0.000 0.296 95 F C 2.227 178.192 175.800 0.275 0.000 1.089 95 F CA 0.876 59.030 58.000 0.257 0.000 1.343 95 F CB -1.229 37.980 39.000 0.348 0.000 1.040 95 F HN -0.224 nan 8.300 nan 0.000 0.498 96 L N 0.083 121.440 121.223 0.222 0.000 2.079 96 L HA -0.249 4.084 4.340 -0.011 0.000 0.210 96 L C 2.527 179.386 176.870 -0.018 0.000 1.081 96 L CA 1.477 56.320 54.840 0.005 0.000 0.752 96 L CB -0.657 41.264 42.059 -0.229 0.000 0.896 96 L HN 0.104 nan 8.230 nan 0.000 0.433 97 K N 0.270 120.655 120.400 -0.025 0.000 2.026 97 K HA -0.191 4.122 4.320 -0.011 0.000 0.208 97 K C 2.239 178.834 176.600 -0.009 0.000 1.048 97 K CA 1.478 57.736 56.287 -0.048 0.000 0.929 97 K CB -0.067 32.393 32.500 -0.067 0.000 0.713 97 K HN 0.201 nan 8.250 nan 0.000 0.439 98 M N 0.714 120.352 119.600 0.062 0.000 2.149 98 M HA -0.211 4.263 4.480 -0.011 0.000 0.261 98 M C 2.125 178.477 176.300 0.086 0.000 1.064 98 M CA 1.484 56.860 55.300 0.128 0.000 1.102 98 M CB -0.270 32.506 32.600 0.294 0.000 1.369 98 M HN 0.225 nan 8.290 nan 0.000 0.408 99 L N -0.655 120.577 121.223 0.016 0.000 2.201 99 L HA -0.065 4.269 4.340 -0.011 0.000 0.212 99 L C 1.392 178.240 176.870 -0.036 0.000 1.105 99 L CA 0.855 55.612 54.840 -0.138 0.000 0.775 99 L CB -0.652 41.290 42.059 -0.195 0.000 0.913 99 L HN 0.647 nan 8.230 nan 0.000 0.440 100 G N 0.413 109.166 108.800 -0.079 0.000 2.149 100 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.235 100 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.235 100 G C 0.233 174.941 174.900 -0.320 0.000 1.018 100 G CA 0.155 45.167 45.100 -0.147 0.000 0.728 100 G HN 0.258 nan 8.290 nan 0.000 0.508 101 V N -1.369 118.362 119.914 -0.306 0.000 2.732 101 V HA 0.707 4.820 4.120 -0.011 0.000 0.297 101 V C 0.941 176.873 176.094 -0.271 0.000 1.060 101 V CA 0.021 62.075 62.300 -0.409 0.000 1.038 101 V CB 1.681 33.332 31.823 -0.287 0.000 1.003 101 V HN 0.533 nan 8.190 nan 0.000 0.481 102 N N 0.981 119.526 118.700 -0.257 0.000 2.184 102 N HA 0.177 4.910 4.740 -0.011 0.000 0.206 102 N C 0.015 175.554 175.510 0.049 0.000 1.151 102 N CA -0.081 52.929 53.050 -0.067 0.000 0.878 102 N CB 0.696 39.171 38.487 -0.019 0.000 1.014 102 N HN 0.753 nan 8.380 nan 0.000 0.512 103 T N 0.674 115.186 114.554 -0.070 0.000 2.993 103 T HA 0.493 4.836 4.350 -0.011 0.000 0.312 103 T C -0.770 173.881 174.700 -0.082 0.000 1.115 103 T CA -0.667 61.410 62.100 -0.038 0.000 1.027 103 T CB 1.953 70.775 68.868 -0.077 0.000 1.116 103 T HN -0.013 nan 8.240 nan 0.000 0.464 104 L N 1.867 123.047 121.223 -0.072 0.000 2.334 104 L HA 0.682 5.015 4.340 -0.011 0.000 0.273 104 L C 0.253 177.123 176.870 0.000 0.000 1.013 104 L CA -1.128 53.686 54.840 -0.043 0.000 0.816 104 L CB 1.878 43.888 42.059 -0.081 0.000 1.278 104 L HN 0.420 nan 8.230 nan 0.000 0.431 105 R N 1.516 122.046 120.500 0.050 0.000 2.338 105 R HA 0.658 4.992 4.340 -0.011 0.000 0.317 105 R C -1.622 174.686 176.300 0.014 0.000 0.968 105 R CA -0.451 55.659 56.100 0.017 0.000 0.849 105 R CB 1.597 31.892 30.300 -0.009 0.000 1.128 105 R HN 0.459 nan 8.270 nan 0.000 0.448 106 V N 5.864 125.778 119.914 0.001 0.000 2.495 106 V HA 0.265 4.378 4.120 -0.011 0.000 0.298 106 V C -0.391 175.713 176.094 0.017 0.000 1.031 106 V CA -0.509 61.851 62.300 0.100 0.000 0.871 106 V CB 1.629 33.541 31.823 0.149 0.000 0.988 106 V HN 0.837 nan 8.190 nan 0.000 0.432 107 Y N 2.428 122.808 120.300 0.133 0.000 2.509 107 Y HA 0.613 5.156 4.550 -0.012 0.000 0.270 107 Y C 1.055 176.961 175.900 0.010 0.000 1.103 107 Y CA 0.569 58.725 58.100 0.094 0.000 1.278 107 Y CB 0.554 39.066 38.460 0.087 0.000 1.087 107 Y HN 0.650 nan 8.280 nan 0.000 0.542 108 A N 0.650 123.545 122.820 0.126 0.000 2.465 108 A HA 0.656 4.969 4.320 -0.011 0.000 0.292 108 A C -1.146 176.408 177.584 -0.050 0.000 1.041 108 A CA -0.596 51.365 52.037 -0.127 0.000 0.718 108 A CB 0.365 19.154 19.000 -0.352 0.000 1.266 108 A HN 0.234 nan 8.150 nan 0.000 0.403 109 I N -1.059 119.465 120.570 -0.076 0.000 2.846 109 I HA 0.764 4.927 4.170 -0.011 0.000 0.307 109 I C -0.650 175.622 176.117 0.258 0.000 1.053 109 I CA -0.633 60.748 61.300 0.135 0.000 1.050 109 I CB 1.971 39.981 38.000 0.016 0.000 1.239 109 I HN 0.376 nan 8.210 nan 0.000 0.439 110 D N 5.083 125.784 120.400 0.503 0.000 2.396 110 D HA 0.368 5.001 4.640 -0.011 0.000 0.225 110 D C -1.810 174.724 176.300 0.390 0.000 1.121 110 D CA -2.423 51.862 54.000 0.474 0.000 0.853 110 D CB 1.643 42.668 40.800 0.375 0.000 1.043 110 D HN 0.385 nan 8.370 nan 0.000 0.500 111 P HA -0.092 nan 4.420 nan 0.000 0.230 111 P C 1.095 178.529 177.300 0.223 0.000 1.158 111 P CA 0.801 64.046 63.100 0.242 0.000 0.769 111 P CB -0.063 31.722 31.700 0.142 0.000 0.807 112 T N -3.877 110.791 114.554 0.189 0.000 3.118 112 T HA 0.038 4.381 4.350 -0.011 0.000 0.260 112 T C 0.854 175.620 174.700 0.111 0.000 1.139 112 T CA 0.329 62.508 62.100 0.133 0.000 1.085 112 T CB -0.307 68.622 68.868 0.102 0.000 0.934 112 T HN -0.001 nan 8.240 nan 0.000 0.518 113 K N 1.618 122.090 120.400 0.120 0.000 2.156 113 K HA 0.520 4.834 4.320 -0.011 0.000 0.250 113 K C -0.170 176.368 176.600 -0.103 0.000 0.955 113 K CA -0.571 55.710 56.287 -0.010 0.000 0.855 113 K CB 1.883 34.337 32.500 -0.078 0.000 1.101 113 K HN 0.134 nan 8.250 nan 0.000 0.434 114 S N 0.311 115.946 115.700 -0.108 0.000 2.562 114 S HA 0.043 4.506 4.470 -0.011 0.000 0.281 114 S C 0.077 174.490 174.600 -0.312 0.000 1.333 114 S CA 0.097 58.264 58.200 -0.056 0.000 1.052 114 S CB 0.102 63.314 63.200 0.020 0.000 0.884 114 S HN 0.592 nan 8.310 nan 0.000 0.506 115 H N 1.028 120.210 119.070 0.186 0.000 3.058 115 H HA 0.174 4.723 4.556 -0.011 0.000 0.266 115 H C 0.905 176.222 175.328 -0.018 0.000 1.135 115 H CA 0.220 56.313 56.048 0.076 0.000 1.174 115 H CB 0.290 30.077 29.762 0.043 0.000 1.581 115 H HN 0.682 nan 8.280 nan 0.000 0.553 116 D N 0.840 121.401 120.400 0.269 0.000 2.144 116 D HA -0.151 4.483 4.640 -0.011 0.000 0.199 116 D C 1.790 178.145 176.300 0.092 0.000 0.984 116 D CA 0.902 55.081 54.000 0.298 0.000 0.834 116 D CB -0.242 40.813 40.800 0.426 0.000 0.955 116 D HN 0.360 nan 8.370 nan 0.000 0.465 117 I N 0.362 120.962 120.570 0.049 0.000 2.127 117 I HA -0.306 3.857 4.170 -0.011 0.000 0.241 117 I C 2.197 178.289 176.117 -0.042 0.000 1.075 117 I CA 1.076 62.377 61.300 0.001 0.000 1.334 117 I CB -0.322 37.681 38.000 0.004 0.000 1.040 117 I HN 0.174 nan 8.210 nan 0.000 0.405 118 c N 0.156 118.731 118.600 -0.042 0.000 2.440 118 c HA -0.131 4.432 4.570 -0.011 0.000 0.278 118 c C 2.892 176.902 174.090 -0.132 0.000 1.295 118 c CA 0.539 56.833 56.329 -0.060 0.000 1.738 118 c CB -0.687 41.823 42.510 -0.000 0.000 1.987 118 c HN 0.486 nan 8.230 nan 0.000 0.492 119 M N 0.787 120.253 119.600 -0.223 0.000 2.175 119 M HA -0.095 4.379 4.480 -0.011 0.000 0.264 119 M C 2.001 178.221 176.300 -0.134 0.000 1.063 119 M CA 1.512 56.622 55.300 -0.317 0.000 1.119 119 M CB -1.432 30.595 32.600 -0.954 0.000 1.377 119 M HN 0.505 nan 8.290 nan 0.000 0.415 120 E N 0.243 120.362 120.200 -0.134 0.000 2.106 120 E HA -0.099 4.244 4.350 -0.011 0.000 0.192 120 E C 2.083 178.524 176.600 -0.266 0.000 0.984 120 E CA 1.243 57.455 56.400 -0.314 0.000 0.806 120 E CB -0.145 29.397 29.700 -0.264 0.000 0.750 120 E HN 0.499 nan 8.360 nan 0.000 0.458 121 A N 1.063 123.779 122.820 -0.175 0.000 1.930 121 A HA -0.117 4.196 4.320 -0.011 0.000 0.217 121 A C 2.160 179.646 177.584 -0.163 0.000 1.175 121 A CA 0.862 52.809 52.037 -0.150 0.000 0.627 121 A CB -0.487 18.450 19.000 -0.106 0.000 0.815 121 A HN 0.116 nan 8.150 nan 0.000 0.443 122 L N -0.901 120.218 121.223 -0.173 0.000 2.027 122 L HA -0.157 4.177 4.340 -0.011 0.000 0.206 122 L C 2.938 179.687 176.870 -0.202 0.000 1.074 122 L CA 1.533 56.260 54.840 -0.188 0.000 0.745 122 L CB -0.480 41.462 42.059 -0.195 0.000 0.898 122 L HN 0.495 nan 8.230 nan 0.000 0.433 123 S N -0.170 115.408 115.700 -0.203 0.000 2.370 123 S HA -0.237 4.226 4.470 -0.011 0.000 0.226 123 S C 2.073 176.547 174.600 -0.211 0.000 1.033 123 S CA 1.366 59.439 58.200 -0.213 0.000 1.011 123 S CB -0.169 62.922 63.200 -0.181 0.000 0.852 123 S HN 0.450 nan 8.310 nan 0.000 0.457 124 A N 0.634 123.324 122.820 -0.216 0.000 2.125 124 A HA -0.013 4.300 4.320 -0.011 0.000 0.219 124 A C 1.729 179.233 177.584 -0.135 0.000 1.156 124 A CA 1.302 53.236 52.037 -0.172 0.000 0.671 124 A CB -0.249 18.652 19.000 -0.165 0.000 0.794 124 A HN 0.547 nan 8.150 nan 0.000 0.459 125 E N -1.310 118.805 120.200 -0.141 0.000 2.501 125 E HA 0.262 4.606 4.350 -0.011 0.000 0.200 125 E C 0.935 177.466 176.600 -0.116 0.000 1.016 125 E CA 0.472 56.800 56.400 -0.121 0.000 0.921 125 E CB -0.097 29.529 29.700 -0.123 0.000 1.034 125 E HN 0.718 nan 8.360 nan 0.000 0.468 126 G N 1.787 110.508 108.800 -0.132 0.000 2.147 126 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.244 126 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.244 126 G C 0.224 175.052 174.900 -0.120 0.000 1.005 126 G CA 0.447 45.483 45.100 -0.107 0.000 0.713 126 G HN 0.184 nan 8.290 nan 0.000 0.515 127 M N -0.501 118.973 119.600 -0.209 0.000 2.336 127 M HA 0.665 5.138 4.480 -0.011 0.000 0.342 127 M C -0.127 175.990 176.300 -0.305 0.000 1.128 127 M CA -0.833 54.368 55.300 -0.166 0.000 1.016 127 M CB 1.390 33.891 32.600 -0.166 0.000 1.665 127 M HN 0.126 nan 8.290 nan 0.000 0.445 128 Y N 0.651 120.881 120.300 -0.117 0.000 2.568 128 Y HA 0.719 5.262 4.550 -0.012 0.000 0.327 128 Y C -0.210 175.586 175.900 -0.174 0.000 1.163 128 Y CA -0.911 57.091 58.100 -0.163 0.000 1.219 128 Y CB 1.505 39.825 38.460 -0.234 0.000 1.308 128 Y HN 0.287 nan 8.280 nan 0.000 0.503 129 V N 3.014 122.912 119.914 -0.027 0.000 2.531 129 V HA 0.362 4.476 4.120 -0.011 0.000 0.301 129 V C -0.686 175.326 176.094 -0.136 0.000 1.034 129 V CA -0.968 61.286 62.300 -0.077 0.000 0.865 129 V CB 1.686 33.462 31.823 -0.078 0.000 0.995 129 V HN 0.523 nan 8.190 nan 0.000 0.424 130 L N 5.346 126.490 121.223 -0.132 0.000 2.289 130 L HA 0.603 4.937 4.340 -0.011 0.000 0.285 130 L C -0.784 176.069 176.870 -0.029 0.000 1.049 130 L CA -0.516 54.222 54.840 -0.170 0.000 0.804 130 L CB 1.569 43.534 42.059 -0.157 0.000 1.195 130 L HN 0.467 nan 8.230 nan 0.000 0.428 131 L N 3.117 124.344 121.223 0.006 0.000 2.406 131 L HA 0.452 4.785 4.340 -0.011 0.000 0.272 131 L C -0.873 176.145 176.870 0.247 0.000 0.980 131 L CA -0.254 54.666 54.840 0.134 0.000 0.831 131 L CB 1.719 43.880 42.059 0.171 0.000 1.253 131 L HN 0.437 nan 8.230 nan 0.000 0.406 132 D N 3.978 124.514 120.400 0.227 0.000 2.414 132 D HA 0.197 4.830 4.640 -0.011 0.000 0.242 132 D C 1.138 177.452 176.300 0.024 0.000 1.129 132 D CA 0.207 54.325 54.000 0.197 0.000 0.885 132 D CB 1.078 41.971 40.800 0.156 0.000 1.198 132 D HN 0.546 nan 8.370 nan 0.000 0.437 133 L N 0.920 122.049 121.223 -0.157 0.000 2.307 133 L HA 0.029 4.362 4.340 -0.011 0.000 0.211 133 L C 1.210 177.868 176.870 -0.355 0.000 1.099 133 L CA 0.294 54.866 54.840 -0.447 0.000 0.816 133 L CB -0.267 41.171 42.059 -1.035 0.000 0.952 133 L HN 0.393 nan 8.230 nan 0.000 0.455 134 S N 0.295 115.888 115.700 -0.179 0.000 2.681 134 S HA 0.474 4.937 4.470 -0.011 0.000 0.270 134 S C -0.321 174.297 174.600 0.029 0.000 1.209 134 S CA -0.715 57.543 58.200 0.097 0.000 0.988 134 S CB 1.667 65.023 63.200 0.260 0.000 1.006 134 S HN 0.285 nan 8.310 nan 0.000 0.558 135 E N -1.580 118.653 120.200 0.056 0.000 2.433 135 E HA 0.509 4.852 4.350 -0.011 0.000 0.278 135 E C -2.886 173.768 176.600 0.091 0.000 0.976 135 E CA -1.964 54.422 56.400 -0.022 0.000 0.793 135 E CB 0.425 29.965 29.700 -0.268 0.000 1.311 135 E HN 0.224 nan 8.360 nan 0.000 0.460 136 P HA -0.124 nan 4.420 nan 0.000 0.217 136 P C -0.006 177.380 177.300 0.142 0.000 1.148 136 P CA 1.241 64.414 63.100 0.122 0.000 0.828 136 P CB 0.129 31.903 31.700 0.122 0.000 0.783 137 D N -1.466 119.038 120.400 0.174 0.000 2.354 137 D HA 0.124 4.757 4.640 -0.011 0.000 0.209 137 D C 0.644 177.067 176.300 0.205 0.000 1.015 137 D CA 0.543 54.652 54.000 0.182 0.000 0.867 137 D CB 0.354 41.272 40.800 0.196 0.000 0.933 137 D HN 0.260 nan 8.370 nan 0.000 0.520 138 I N 1.111 121.798 120.570 0.194 0.000 2.641 138 I HA 0.141 4.304 4.170 -0.011 0.000 0.275 138 I C -0.572 175.679 176.117 0.222 0.000 1.129 138 I CA -0.367 61.049 61.300 0.193 0.000 1.094 138 I CB 1.119 39.183 38.000 0.107 0.000 1.232 138 I HN -0.228 nan 8.210 nan 0.000 0.503 139 S N 4.199 120.036 115.700 0.228 0.000 2.638 139 S HA 0.649 5.112 4.470 -0.011 0.000 0.274 139 S C -0.553 174.187 174.600 0.232 0.000 1.157 139 S CA -0.959 57.401 58.200 0.267 0.000 0.826 139 S CB 1.678 65.010 63.200 0.221 0.000 1.139 139 S HN 0.297 nan 8.310 nan 0.000 0.474 140 I N 2.754 123.477 120.570 0.255 0.000 2.587 140 I HA 0.096 4.259 4.170 -0.011 0.000 0.284 140 I C 0.545 176.737 176.117 0.126 0.000 1.134 140 I CA -0.119 61.297 61.300 0.193 0.000 1.410 140 I CB 0.059 38.193 38.000 0.223 0.000 1.392 140 I HN 0.601 nan 8.210 nan 0.000 0.545 141 N N 7.156 125.899 118.700 0.073 0.000 2.405 141 N HA 0.018 4.752 4.740 -0.011 0.000 0.260 141 N C 1.288 176.814 175.510 0.027 0.000 1.152 141 N CA -0.158 52.924 53.050 0.054 0.000 0.948 141 N CB 0.659 39.173 38.487 0.045 0.000 1.111 141 N HN 0.564 nan 8.380 nan 0.000 0.485 142 R N 2.837 123.360 120.500 0.038 0.000 2.152 142 R HA -0.031 4.302 4.340 -0.011 0.000 0.232 142 R C 0.352 176.656 176.300 0.006 0.000 1.117 142 R CA 1.012 57.115 56.100 0.006 0.000 0.981 142 R CB 0.038 30.335 30.300 -0.004 0.000 0.870 142 R HN 0.381 nan 8.270 nan 0.000 0.451 143 E N 0.667 120.897 120.200 0.051 0.000 2.250 143 E HA -0.025 4.319 4.350 -0.011 0.000 0.192 143 E C -0.067 176.633 176.600 0.167 0.000 0.986 143 E CA 0.536 57.005 56.400 0.116 0.000 0.849 143 E CB 0.101 29.845 29.700 0.073 0.000 0.797 143 E HN 0.301 nan 8.360 nan 0.000 0.482 144 N N 0.807 119.552 118.700 0.074 0.000 2.711 144 N HA 0.117 4.850 4.740 -0.011 0.000 0.263 144 N C -2.867 172.582 175.510 -0.101 0.000 1.667 144 N CA -1.697 51.354 53.050 0.001 0.000 0.785 144 N CB 0.877 39.359 38.487 -0.008 0.000 1.231 144 N HN -0.191 nan 8.380 nan 0.000 0.503 145 P HA 0.231 nan 4.420 nan 0.000 0.275 145 P C -0.807 175.997 177.300 -0.826 0.000 1.227 145 P CA -0.009 62.773 63.100 -0.530 0.000 0.781 145 P CB 1.147 32.411 31.700 -0.726 0.000 0.906 146 S N 1.973 117.359 115.700 -0.523 0.000 2.546 146 S HA 0.508 4.971 4.470 -0.011 0.000 0.274 146 S C -1.654 173.050 174.600 0.173 0.000 1.121 146 S CA -0.844 57.240 58.200 -0.193 0.000 0.887 146 S CB 1.767 64.945 63.200 -0.038 0.000 1.094 146 S HN 0.691 nan 8.310 nan 0.000 0.474 147 W N 4.100 125.513 121.300 0.188 0.000 2.393 147 W HA 0.472 5.124 4.660 -0.014 0.000 0.315 147 W C -1.705 174.836 176.519 0.037 0.000 1.009 147 W CA -0.504 56.905 57.345 0.108 0.000 1.313 147 W CB 1.073 30.610 29.460 0.128 0.000 1.269 147 W HN 1.055 nan 8.180 nan 0.000 0.420 148 D N 1.050 121.146 120.400 -0.508 0.000 2.636 148 D HA 0.284 4.918 4.640 -0.011 0.000 0.275 148 D C 0.907 176.960 176.300 -0.412 0.000 1.130 148 D CA -0.553 53.235 54.000 -0.354 0.000 1.031 148 D CB 1.085 41.830 40.800 -0.092 0.000 1.451 148 D HN 0.045 nan 8.370 nan 0.000 0.505 149 V N -2.292 117.518 119.914 -0.174 0.000 2.490 149 V HA -0.211 3.902 4.120 -0.011 0.000 0.250 149 V C 2.086 178.144 176.094 -0.060 0.000 1.061 149 V CA 1.938 64.185 62.300 -0.089 0.000 1.064 149 V CB -1.239 30.573 31.823 -0.019 0.000 0.670 149 V HN 0.745 nan 8.190 nan 0.000 0.461 150 H N 0.676 119.676 119.070 -0.117 0.000 2.326 150 H HA -0.039 4.510 4.556 -0.011 0.000 0.301 150 H C 2.238 177.527 175.328 -0.066 0.000 1.081 150 H CA 2.471 58.481 56.048 -0.063 0.000 1.334 150 H CB 0.167 29.917 29.762 -0.020 0.000 1.385 150 H HN 0.486 nan 8.280 nan 0.000 0.504 151 I N 0.144 120.621 120.570 -0.156 0.000 2.252 151 I HA -0.243 3.920 4.170 -0.011 0.000 0.245 151 I C 2.449 178.400 176.117 -0.277 0.000 1.102 151 I CA 0.622 61.806 61.300 -0.193 0.000 1.385 151 I CB -0.438 37.506 38.000 -0.094 0.000 1.064 151 I HN 0.167 nan 8.210 nan 0.000 0.414 152 F N 2.325 121.826 119.950 -0.748 0.000 2.126 152 F HA -0.196 4.324 4.527 -0.011 0.000 0.299 152 F C 2.504 178.151 175.800 -0.255 0.000 1.096 152 F CA 1.582 59.211 58.000 -0.619 0.000 1.255 152 F CB -0.462 38.092 39.000 -0.744 0.000 0.997 152 F HN 0.059 nan 8.300 nan 0.000 0.479 153 E N 0.125 120.181 120.200 -0.239 0.000 2.110 153 E HA -0.239 4.104 4.350 -0.011 0.000 0.193 153 E C 2.280 178.795 176.600 -0.141 0.000 0.988 153 E CA 1.143 57.386 56.400 -0.261 0.000 0.804 153 E CB -0.492 29.106 29.700 -0.170 0.000 0.745 153 E HN 0.301 nan 8.360 nan 0.000 0.458 154 R N 0.477 120.936 120.500 -0.069 0.000 2.083 154 R HA -0.182 4.151 4.340 -0.011 0.000 0.237 154 R C 2.104 178.509 176.300 0.174 0.000 1.137 154 R CA 1.406 57.535 56.100 0.048 0.000 0.951 154 R CB -0.916 29.432 30.300 0.079 0.000 0.851 154 R HN 0.135 nan 8.270 nan 0.000 0.434 155 Y N 1.006 121.311 120.300 0.008 0.000 2.145 155 Y HA -0.108 4.436 4.550 -0.010 0.000 0.286 155 Y C 2.079 177.914 175.900 -0.109 0.000 1.145 155 Y CA 1.561 59.686 58.100 0.042 0.000 1.148 155 Y CB -0.430 38.207 38.460 0.295 0.000 0.981 155 Y HN 0.127 nan 8.280 nan 0.000 0.507 156 K N -0.081 120.249 120.400 -0.116 0.000 2.057 156 K HA -0.163 4.151 4.320 -0.011 0.000 0.207 156 K C 2.301 178.823 176.600 -0.130 0.000 1.049 156 K CA 1.731 57.775 56.287 -0.406 0.000 0.931 156 K CB -0.377 31.555 32.500 -0.947 0.000 0.714 156 K HN 0.381 nan 8.250 nan 0.000 0.440 157 S N 0.747 116.399 115.700 -0.081 0.000 2.382 157 S HA -0.109 4.354 4.470 -0.011 0.000 0.228 157 S C 2.181 176.789 174.600 0.014 0.000 1.027 157 S CA 1.174 59.372 58.200 -0.003 0.000 0.991 157 S CB -0.625 62.585 63.200 0.015 0.000 0.823 157 S HN 0.024 nan 8.310 nan 0.000 0.469 158 V N 2.117 122.014 119.914 -0.029 0.000 2.358 158 V HA -0.082 4.031 4.120 -0.011 0.000 0.246 158 V C 2.473 178.495 176.094 -0.120 0.000 1.047 158 V CA 1.724 63.982 62.300 -0.070 0.000 1.035 158 V CB -0.765 30.978 31.823 -0.133 0.000 0.658 158 V HN 0.470 nan 8.190 nan 0.000 0.452 159 I N 0.291 120.744 120.570 -0.195 0.000 2.163 159 I HA -0.269 3.894 4.170 -0.011 0.000 0.243 159 I C 2.207 178.301 176.117 -0.039 0.000 1.085 159 I CA 1.768 62.962 61.300 -0.177 0.000 1.347 159 I CB -0.454 37.546 38.000 0.000 0.000 1.044 159 I HN 0.331 nan 8.210 nan 0.000 0.408 160 D N 0.699 121.147 120.400 0.081 0.000 2.224 160 D HA -0.061 4.573 4.640 -0.011 0.000 0.205 160 D C 2.178 178.506 176.300 0.048 0.000 0.965 160 D CA 1.260 55.332 54.000 0.120 0.000 0.852 160 D CB -0.011 40.930 40.800 0.235 0.000 0.947 160 D HN 0.363 nan 8.370 nan 0.000 0.494 161 A N 0.164 123.021 122.820 0.062 0.000 1.970 161 A HA -0.036 4.277 4.320 -0.011 0.000 0.216 161 A C 1.897 179.564 177.584 0.138 0.000 1.170 161 A CA 0.954 53.062 52.037 0.118 0.000 0.645 161 A CB 0.017 19.103 19.000 0.144 0.000 0.816 161 A HN 0.064 nan 8.150 nan 0.000 0.447 162 M N -1.085 118.575 119.600 0.100 0.000 2.292 162 M HA 0.206 4.679 4.480 -0.011 0.000 0.286 162 M C 1.304 177.696 176.300 0.154 0.000 1.002 162 M CA 0.437 55.888 55.300 0.251 0.000 1.029 162 M CB -0.327 32.433 32.600 0.266 0.000 1.537 162 M HN 0.237 nan 8.290 nan 0.000 0.543 163 S N 0.984 116.622 115.700 -0.104 0.000 2.527 163 S HA -0.029 4.435 4.470 -0.011 0.000 0.222 163 S C 1.854 176.278 174.600 -0.293 0.000 0.985 163 S CA 1.021 59.093 58.200 -0.213 0.000 0.921 163 S CB -0.140 62.747 63.200 -0.523 0.000 0.772 163 S HN 0.605 nan 8.310 nan 0.000 0.529 164 S N 0.703 116.125 115.700 -0.463 0.000 2.561 164 S HA 0.127 4.590 4.470 -0.011 0.000 0.225 164 S C 0.114 174.321 174.600 -0.655 0.000 0.977 164 S CA -0.032 57.852 58.200 -0.526 0.000 0.926 164 S CB -0.485 62.361 63.200 -0.590 0.000 0.769 164 S HN 0.251 nan 8.310 nan 0.000 0.533 165 F N 2.325 122.125 119.950 -0.249 0.000 2.391 165 F HA 0.461 4.981 4.527 -0.012 0.000 0.359 165 F C -1.719 173.826 175.800 -0.425 0.000 1.122 165 F CA -2.663 55.075 58.000 -0.437 0.000 1.120 165 F CB 0.940 39.811 39.000 -0.215 0.000 1.142 165 F HN -0.052 nan 8.300 nan 0.000 0.483 166 P HA -0.164 nan 4.420 nan 0.000 0.219 166 P C 0.895 178.123 177.300 -0.120 0.000 1.146 166 P CA 1.234 64.182 63.100 -0.252 0.000 0.808 166 P CB 0.112 31.648 31.700 -0.274 0.000 0.779 167 N N -0.890 117.729 118.700 -0.134 0.000 2.383 167 N HA -0.032 4.701 4.740 -0.011 0.000 0.192 167 N C 0.203 175.690 175.510 -0.038 0.000 1.141 167 N CA 0.110 53.057 53.050 -0.172 0.000 0.851 167 N CB -0.551 37.683 38.487 -0.421 0.000 0.976 167 N HN 0.080 nan 8.380 nan 0.000 0.465 168 L N 2.075 123.268 121.223 -0.051 0.000 2.433 168 L HA 0.124 4.457 4.340 -0.011 0.000 0.284 168 L C 1.099 177.840 176.870 -0.215 0.000 1.120 168 L CA -0.083 54.680 54.840 -0.129 0.000 0.879 168 L CB 0.280 42.261 42.059 -0.131 0.000 1.232 168 L HN 0.119 nan 8.230 nan 0.000 0.454 169 L N 5.367 126.439 121.223 -0.253 0.000 2.044 169 L HA 0.323 4.656 4.340 -0.011 0.000 0.205 169 L C 0.808 177.408 176.870 -0.449 0.000 1.075 169 L CA 1.447 56.037 54.840 -0.417 0.000 0.747 169 L CB -0.159 41.559 42.059 -0.569 0.000 0.903 169 L HN 0.681 nan 8.230 nan 0.000 0.435 170 G N -3.168 105.355 108.800 -0.463 0.000 2.547 170 G HA2 0.388 4.341 3.960 -0.011 0.000 0.291 170 G HA3 0.388 4.341 3.960 -0.011 0.000 0.291 170 G C -2.127 172.592 174.900 -0.301 0.000 1.471 170 G CA -0.588 44.325 45.100 -0.312 0.000 0.798 170 G HN -0.105 nan 8.290 nan 0.000 0.504 171 Y N -0.348 120.028 120.300 0.127 0.000 2.409 171 Y HA 0.687 5.230 4.550 -0.011 0.000 0.339 171 Y C -0.240 175.644 175.900 -0.027 0.000 1.033 171 Y CA -1.157 56.953 58.100 0.017 0.000 1.094 171 Y CB 1.745 40.229 38.460 0.040 0.000 1.210 171 Y HN 0.374 nan 8.280 nan 0.000 0.456 172 F N 0.949 121.075 119.950 0.294 0.000 2.404 172 F HA 0.477 4.997 4.527 -0.011 0.000 0.345 172 F C 0.936 176.767 175.800 0.052 0.000 1.110 172 F CA -0.662 57.424 58.000 0.143 0.000 1.130 172 F CB 1.495 40.545 39.000 0.083 0.000 1.129 172 F HN 0.681 nan 8.300 nan 0.000 0.500 173 A N 2.480 125.474 122.820 0.290 0.000 2.275 173 A HA 0.588 4.901 4.320 -0.011 0.000 0.212 173 A C 0.849 178.662 177.584 0.382 0.000 1.201 173 A CA 0.691 52.890 52.037 0.270 0.000 0.843 173 A CB -0.581 18.585 19.000 0.278 0.000 0.873 173 A HN 0.898 nan 8.150 nan 0.000 0.492 174 G N -0.944 108.080 108.800 0.372 0.000 2.519 174 G HA2 0.410 4.363 3.960 -0.011 0.000 0.292 174 G HA3 0.410 4.363 3.960 -0.011 0.000 0.292 174 G C -1.993 172.941 174.900 0.057 0.000 1.507 174 G CA -0.591 44.724 45.100 0.359 0.000 0.806 174 G HN 0.182 nan 8.290 nan 0.000 0.523 175 N N 0.147 118.847 118.700 0.000 0.000 2.519 175 N HA 0.394 5.127 4.740 -0.011 0.000 0.286 175 N C 0.066 175.508 175.510 -0.114 0.000 1.079 175 N CA -0.392 52.517 53.050 -0.234 0.000 0.878 175 N CB 1.008 39.423 38.487 -0.120 0.000 1.375 175 N HN 0.689 nan 8.380 nan 0.000 0.514 176 E N 0.978 121.053 120.200 -0.208 0.000 2.297 176 E HA -0.217 4.127 4.350 -0.011 0.000 0.228 176 E C 0.459 177.116 176.600 0.096 0.000 1.213 176 E CA 0.275 56.656 56.400 -0.032 0.000 0.712 176 E CB -1.624 28.039 29.700 -0.063 0.000 1.202 176 E HN 0.375 nan 8.360 nan 0.000 0.376 177 V N -0.332 119.724 119.914 0.236 0.000 2.239 177 V HA -0.136 3.977 4.120 -0.011 0.000 0.236 177 V C 1.378 177.544 176.094 0.121 0.000 1.040 177 V CA 1.947 64.365 62.300 0.198 0.000 0.996 177 V CB -0.188 31.799 31.823 0.273 0.000 0.640 177 V HN 0.333 nan 8.190 nan 0.000 0.456 178 T N 2.848 117.487 114.554 0.143 0.000 2.867 178 T HA 0.078 4.421 4.350 -0.011 0.000 0.297 178 T C 0.816 175.581 174.700 0.107 0.000 0.989 178 T CA 0.700 62.829 62.100 0.049 0.000 1.159 178 T CB 0.022 68.929 68.868 0.066 0.000 0.928 178 T HN 0.742 nan 8.240 nan 0.000 0.538 179 N N 1.328 120.053 118.700 0.041 0.000 2.145 179 N HA 0.123 4.857 4.740 -0.011 0.000 0.219 179 N C -0.466 175.080 175.510 0.060 0.000 1.266 179 N CA -0.315 52.770 53.050 0.059 0.000 0.902 179 N CB 0.673 39.177 38.487 0.028 0.000 1.078 179 N HN 0.665 nan 8.380 nan 0.000 0.513 180 D N -1.866 118.557 120.400 0.038 0.000 2.838 180 D HA 0.085 4.718 4.640 -0.011 0.000 0.334 180 D C 0.520 176.856 176.300 0.061 0.000 1.315 180 D CA -0.618 53.430 54.000 0.081 0.000 0.917 180 D CB -0.165 40.680 40.800 0.075 0.000 1.435 180 D HN 0.104 nan 8.370 nan 0.000 0.517 181 H N -2.693 116.398 119.070 0.036 0.000 2.563 181 H HA 0.120 4.669 4.556 -0.011 0.000 0.272 181 H C 1.138 176.457 175.328 -0.014 0.000 1.005 181 H CA 1.382 57.453 56.048 0.038 0.000 1.171 181 H CB -0.249 29.552 29.762 0.064 0.000 1.351 181 H HN 0.411 nan 8.280 nan 0.000 0.602 182 T N -2.010 112.251 114.554 -0.488 0.000 3.081 182 T HA -0.021 4.322 4.350 -0.011 0.000 0.250 182 T C 0.696 175.200 174.700 -0.326 0.000 1.100 182 T CA 0.197 62.058 62.100 -0.399 0.000 1.038 182 T CB -0.172 68.484 68.868 -0.354 0.000 0.962 182 T HN 0.627 nan 8.240 nan 0.000 0.516 183 N N 0.241 118.634 118.700 -0.512 0.000 2.466 183 N HA 0.092 4.825 4.740 -0.011 0.000 0.272 183 N C 0.970 175.891 175.510 -0.982 0.000 1.455 183 N CA 0.214 52.648 53.050 -1.027 0.000 0.875 183 N CB -0.141 38.012 38.487 -0.558 0.000 1.372 183 N HN 0.315 nan 8.380 nan 0.000 0.492 184 T N -2.109 111.990 114.554 -0.758 0.000 2.881 184 T HA -0.160 4.183 4.350 -0.011 0.000 0.270 184 T C 1.367 175.636 174.700 -0.719 0.000 1.068 184 T CA 0.804 62.480 62.100 -0.707 0.000 1.131 184 T CB -0.853 67.496 68.868 -0.866 0.000 0.871 184 T HN 0.286 nan 8.240 nan 0.000 0.479 185 F N 1.631 121.397 119.950 -0.307 0.000 2.583 185 F HA 0.522 5.050 4.527 0.001 0.000 0.297 185 F C 2.258 178.093 175.800 0.059 0.000 1.131 185 F CA -0.502 57.396 58.000 -0.170 0.000 1.467 185 F CB -1.152 37.800 39.000 -0.081 0.000 1.097 185 F HN 0.269 nan 8.300 nan 0.000 0.586 186 A N 0.069 122.840 122.820 -0.082 0.000 2.067 186 A HA -0.027 4.286 4.320 -0.011 0.000 0.217 186 A C 2.331 180.058 177.584 0.239 0.000 1.156 186 A CA 1.161 53.306 52.037 0.182 0.000 0.683 186 A CB -0.958 18.033 19.000 -0.016 0.000 0.808 186 A HN 0.373 nan 8.150 nan 0.000 0.455 187 S N 0.685 116.381 115.700 -0.007 0.000 2.382 187 S HA -0.078 4.385 4.470 -0.011 0.000 0.228 187 S C -0.483 174.138 174.600 0.035 0.000 1.027 187 S CA 1.663 59.851 58.200 -0.020 0.000 0.991 187 S CB -0.998 62.034 63.200 -0.280 0.000 0.823 187 S HN 0.483 nan 8.310 nan 0.000 0.469 188 P HA -0.048 nan 4.420 nan 0.000 0.218 188 P C 0.833 177.999 177.300 -0.223 0.000 1.148 188 P CA 0.957 64.022 63.100 -0.058 0.000 0.822 188 P CB -0.133 31.474 31.700 -0.155 0.000 0.784 189 F N -1.015 118.922 119.950 -0.020 0.000 2.146 189 F HA -0.138 4.380 4.527 -0.015 0.000 0.298 189 F C 2.317 177.976 175.800 -0.236 0.000 1.096 189 F CA 0.984 58.936 58.000 -0.080 0.000 1.275 189 F CB -1.516 37.522 39.000 0.064 0.000 1.008 189 F HN -0.277 nan 8.300 nan 0.000 0.480 190 V N 0.179 120.148 119.914 0.093 0.000 2.343 190 V HA -0.293 3.821 4.120 -0.011 0.000 0.247 190 V C 2.282 178.361 176.094 -0.025 0.000 1.051 190 V CA 1.783 64.118 62.300 0.057 0.000 1.036 190 V CB -0.672 31.288 31.823 0.228 0.000 0.654 190 V HN 0.283 nan 8.190 nan 0.000 0.451 191 K N 0.163 120.543 120.400 -0.032 0.000 2.097 191 K HA -0.102 4.211 4.320 -0.011 0.000 0.206 191 K C 2.341 178.797 176.600 -0.240 0.000 1.049 191 K CA 1.368 57.586 56.287 -0.115 0.000 0.933 191 K CB -0.393 31.960 32.500 -0.244 0.000 0.717 191 K HN 0.479 nan 8.250 nan 0.000 0.442 192 A N 1.539 124.133 122.820 -0.377 0.000 1.902 192 A HA -0.149 4.164 4.320 -0.011 0.000 0.217 192 A C 2.353 179.471 177.584 -0.778 0.000 1.181 192 A CA 1.914 53.645 52.037 -0.509 0.000 0.623 192 A CB -0.608 18.067 19.000 -0.541 0.000 0.818 192 A HN 0.343 nan 8.150 nan 0.000 0.443 193 A N -0.115 121.992 122.820 -1.189 0.000 1.902 193 A HA -0.069 4.244 4.320 -0.011 0.000 0.217 193 A C 2.120 179.496 177.584 -0.346 0.000 1.181 193 A CA 1.470 52.711 52.037 -1.327 0.000 0.623 193 A CB -0.589 17.600 19.000 -1.351 0.000 0.818 193 A HN 0.500 nan 8.150 nan 0.000 0.443 194 I N -0.902 119.566 120.570 -0.170 0.000 2.127 194 I HA -0.296 3.867 4.170 -0.011 0.000 0.241 194 I C 2.727 178.849 176.117 0.008 0.000 1.075 194 I CA 1.853 63.156 61.300 0.005 0.000 1.334 194 I CB -0.367 37.666 38.000 0.055 0.000 1.040 194 I HN 0.406 nan 8.210 nan 0.000 0.405 195 R N 0.994 121.458 120.500 -0.060 0.000 2.094 195 R HA -0.242 4.091 4.340 -0.011 0.000 0.239 195 R C 1.867 178.189 176.300 0.036 0.000 1.137 195 R CA 2.477 58.561 56.100 -0.027 0.000 0.943 195 R CB -0.311 29.941 30.300 -0.081 0.000 0.850 195 R HN 0.335 nan 8.270 nan 0.000 0.433 196 D N -0.065 120.332 120.400 -0.004 0.000 2.149 196 D HA -0.061 4.573 4.640 -0.011 0.000 0.201 196 D C 1.768 178.273 176.300 0.341 0.000 0.972 196 D CA 1.326 55.371 54.000 0.075 0.000 0.835 196 D CB -0.274 40.388 40.800 -0.231 0.000 0.966 196 D HN 0.411 nan 8.370 nan 0.000 0.476 197 A N 1.329 124.361 122.820 0.353 0.000 1.877 197 A HA -0.223 4.091 4.320 -0.011 0.000 0.216 197 A C 2.076 179.891 177.584 0.385 0.000 1.186 197 A CA 1.531 53.849 52.037 0.467 0.000 0.620 197 A CB -0.401 18.841 19.000 0.403 0.000 0.822 197 A HN 0.136 nan 8.150 nan 0.000 0.443 198 K N -0.769 119.790 120.400 0.265 0.000 2.057 198 K HA -0.186 4.127 4.320 -0.011 0.000 0.207 198 K C 2.134 178.869 176.600 0.225 0.000 1.049 198 K CA 1.571 57.989 56.287 0.219 0.000 0.931 198 K CB -0.090 32.496 32.500 0.145 0.000 0.714 198 K HN 0.511 nan 8.250 nan 0.000 0.440 199 E N 0.463 120.803 120.200 0.233 0.000 2.106 199 E HA -0.202 4.141 4.350 -0.011 0.000 0.192 199 E C 1.776 178.554 176.600 0.298 0.000 0.984 199 E CA 1.148 57.681 56.400 0.222 0.000 0.806 199 E CB -0.308 29.504 29.700 0.187 0.000 0.750 199 E HN 0.326 nan 8.360 nan 0.000 0.458 200 Y N 0.534 121.004 120.300 0.283 0.000 2.181 200 Y HA -0.124 4.420 4.550 -0.011 0.000 0.288 200 Y C 1.952 177.997 175.900 0.242 0.000 1.146 200 Y CA 1.985 60.257 58.100 0.287 0.000 1.164 200 Y CB -0.237 38.421 38.460 0.331 0.000 0.982 200 Y HN 0.071 nan 8.280 nan 0.000 0.515 201 I N -1.110 119.621 120.570 0.269 0.000 2.226 201 I HA -0.331 3.832 4.170 -0.011 0.000 0.245 201 I C 2.787 178.961 176.117 0.094 0.000 1.100 201 I CA 1.692 63.103 61.300 0.185 0.000 1.374 201 I CB -0.648 37.517 38.000 0.275 0.000 1.057 201 I HN 0.205 nan 8.210 nan 0.000 0.413 202 S N -0.108 115.666 115.700 0.124 0.000 2.368 202 S HA -0.304 4.159 4.470 -0.011 0.000 0.225 202 S C 2.126 176.769 174.600 0.072 0.000 1.030 202 S CA 1.731 59.988 58.200 0.096 0.000 0.999 202 S CB -0.356 62.912 63.200 0.113 0.000 0.844 202 S HN 0.563 nan 8.310 nan 0.000 0.459 203 H N 1.147 120.195 119.070 -0.036 0.000 2.548 203 H HA 0.308 4.857 4.556 -0.011 0.000 0.268 203 H C 1.073 176.304 175.328 -0.163 0.000 0.975 203 H CA 0.779 56.783 56.048 -0.073 0.000 1.195 203 H CB -0.173 29.568 29.762 -0.035 0.000 1.397 203 H HN 0.459 nan 8.280 nan 0.000 0.572 204 S N -1.221 114.299 115.700 -0.299 0.000 2.655 204 S HA 0.041 4.504 4.470 -0.011 0.000 0.265 204 S C 1.001 175.380 174.600 -0.367 0.000 1.240 204 S CA -0.266 57.669 58.200 -0.443 0.000 0.986 204 S CB 0.846 63.745 63.200 -0.502 0.000 0.985 204 S HN 0.550 nan 8.310 nan 0.000 0.562 205 N N -0.005 118.418 118.700 -0.462 0.000 2.467 205 N HA 0.026 4.759 4.740 -0.011 0.000 0.184 205 N C -0.175 175.200 175.510 -0.226 0.000 1.106 205 N CA 0.082 52.942 53.050 -0.317 0.000 0.892 205 N CB -0.109 38.207 38.487 -0.285 0.000 0.969 205 N HN 0.537 nan 8.380 nan 0.000 0.454 206 H N 1.091 120.114 119.070 -0.079 0.000 2.679 206 H HA 0.067 4.616 4.556 -0.012 0.000 0.369 206 H C 0.523 175.832 175.328 -0.032 0.000 1.178 206 H CA -0.150 55.868 56.048 -0.050 0.000 1.419 206 H CB 0.499 30.253 29.762 -0.013 0.000 1.458 206 H HN 0.106 nan 8.280 nan 0.000 0.605 207 R N 1.339 121.902 120.500 0.105 0.000 2.697 207 R HA -0.078 4.255 4.340 -0.011 0.000 0.265 207 R C -0.248 176.101 176.300 0.082 0.000 1.009 207 R CA -0.162 55.969 56.100 0.051 0.000 1.099 207 R CB 0.383 30.684 30.300 0.002 0.000 0.965 207 R HN 0.365 nan 8.270 nan 0.000 0.428 208 K N 5.782 126.222 120.400 0.067 0.000 2.278 208 K HA 0.141 4.454 4.320 -0.011 0.000 0.237 208 K C -0.178 176.478 176.600 0.093 0.000 1.229 208 K CA 0.006 56.349 56.287 0.093 0.000 1.155 208 K CB -0.469 32.079 32.500 0.080 0.000 1.590 208 K HN 0.493 nan 8.250 nan 0.000 0.290 209 I N 4.482 125.108 120.570 0.094 0.000 2.668 209 I HA -0.036 4.128 4.170 -0.011 0.000 0.285 209 I C -1.528 174.668 176.117 0.132 0.000 1.168 209 I CA -1.360 59.961 61.300 0.035 0.000 1.424 209 I CB 0.149 38.088 38.000 -0.101 0.000 1.377 209 I HN 0.140 nan 8.210 nan 0.000 0.560 210 P HA 0.124 nan 4.420 nan 0.000 0.272 210 P C -0.831 176.678 177.300 0.349 0.000 1.223 210 P CA -0.144 63.134 63.100 0.297 0.000 0.784 210 P CB 1.045 33.023 31.700 0.463 0.000 0.923 211 V N 1.605 121.624 119.914 0.175 0.000 2.444 211 V HA 0.678 4.791 4.120 -0.011 0.000 0.294 211 V C 0.773 176.651 176.094 -0.360 0.000 1.022 211 V CA -0.144 62.183 62.300 0.045 0.000 0.850 211 V CB 1.334 33.252 31.823 0.157 0.000 0.992 211 V HN 0.904 nan 8.190 nan 0.000 0.426 212 G N 2.732 111.052 108.800 -0.800 0.000 3.262 212 G HA2 0.687 4.640 3.960 -0.011 0.000 0.229 212 G HA3 0.687 4.640 3.960 -0.011 0.000 0.229 212 G C -2.089 172.747 174.900 -0.105 0.000 1.280 212 G CA -0.582 43.940 45.100 -0.964 0.000 0.951 212 G HN 0.502 nan 8.290 nan 0.000 0.589 213 Y N -0.404 119.852 120.300 -0.073 0.000 2.534 213 Y HA 0.681 5.225 4.550 -0.011 0.000 0.345 213 Y C -0.623 175.201 175.900 -0.125 0.000 1.031 213 Y CA -1.247 56.809 58.100 -0.073 0.000 1.022 213 Y CB 2.371 40.526 38.460 -0.508 0.000 1.292 213 Y HN 0.617 nan 8.280 nan 0.000 0.459 214 S N 3.435 118.447 115.700 -1.147 0.000 2.478 214 S HA 0.654 5.117 4.470 -0.011 0.000 0.312 214 S C -0.953 172.851 174.600 -1.327 0.000 1.094 214 S CA -0.253 57.245 58.200 -1.169 0.000 1.081 214 S CB 1.039 63.447 63.200 -1.320 0.000 1.007 214 S HN 0.842 nan 8.310 nan 0.000 0.475 215 T N 3.280 117.300 114.554 -0.890 0.000 2.942 215 T HA 0.523 4.866 4.350 -0.011 0.000 0.289 215 T C 0.109 174.662 174.700 -0.244 0.000 1.044 215 T CA -0.808 61.001 62.100 -0.485 0.000 1.023 215 T CB 0.740 69.484 68.868 -0.207 0.000 1.123 215 T HN 0.846 nan 8.240 nan 0.000 0.512 216 N N 1.377 120.027 118.700 -0.083 0.000 2.452 216 N HA 0.280 5.013 4.740 -0.011 0.000 0.296 216 N C -0.533 174.995 175.510 0.029 0.000 1.304 216 N CA -0.316 52.719 53.050 -0.026 0.000 0.956 216 N CB 0.134 38.623 38.487 0.003 0.000 1.106 216 N HN 0.570 nan 8.380 nan 0.000 0.555 217 D N -1.735 118.697 120.400 0.054 0.000 2.895 217 D HA 0.136 4.769 4.640 -0.011 0.000 0.350 217 D C -1.423 174.928 176.300 0.086 0.000 1.389 217 D CA -0.447 53.597 54.000 0.073 0.000 0.812 217 D CB -0.524 40.303 40.800 0.044 0.000 1.164 217 D HN 0.525 nan 8.370 nan 0.000 0.455 218 D N -0.257 120.201 120.400 0.097 0.000 2.371 218 D HA 0.278 4.912 4.640 -0.011 0.000 0.256 218 D C 1.409 177.768 176.300 0.098 0.000 1.193 218 D CA 0.057 54.114 54.000 0.095 0.000 0.881 218 D CB 1.347 42.212 40.800 0.109 0.000 1.143 218 D HN 0.159 nan 8.370 nan 0.000 0.473 219 A N 4.671 127.538 122.820 0.078 0.000 1.978 219 A HA -0.180 4.133 4.320 -0.011 0.000 0.220 219 A C 1.893 179.513 177.584 0.061 0.000 1.170 219 A CA 1.045 53.123 52.037 0.068 0.000 0.636 219 A CB -0.358 18.672 19.000 0.050 0.000 0.810 219 A HN 0.661 nan 8.150 nan 0.000 0.448 220 M N -0.144 119.496 119.600 0.066 0.000 2.349 220 M HA -0.028 4.445 4.480 -0.011 0.000 0.266 220 M C 1.915 178.269 176.300 0.090 0.000 1.076 220 M CA 1.889 57.224 55.300 0.060 0.000 1.126 220 M CB -1.311 31.319 32.600 0.050 0.000 1.392 220 M HN 0.662 nan 8.290 nan 0.000 0.440 221 T N -3.006 111.626 114.554 0.129 0.000 2.985 221 T HA 0.140 4.483 4.350 -0.011 0.000 0.254 221 T C 1.624 176.406 174.700 0.137 0.000 1.021 221 T CA -0.245 61.961 62.100 0.177 0.000 0.957 221 T CB -0.017 69.021 68.868 0.283 0.000 1.047 221 T HN 0.432 nan 8.240 nan 0.000 0.511 222 R N 1.806 122.384 120.500 0.130 0.000 2.092 222 R HA -0.043 4.291 4.340 -0.011 0.000 0.231 222 R C 1.186 177.549 176.300 0.105 0.000 1.119 222 R CA 1.596 57.799 56.100 0.173 0.000 0.970 222 R CB -0.707 29.704 30.300 0.185 0.000 0.864 222 R HN 0.205 nan 8.270 nan 0.000 0.440 223 D N 1.097 121.495 120.400 -0.003 0.000 2.097 223 D HA -0.115 4.518 4.640 -0.011 0.000 0.197 223 D C 1.537 177.732 176.300 -0.176 0.000 0.984 223 D CA 1.066 55.004 54.000 -0.103 0.000 0.826 223 D CB -0.421 40.310 40.800 -0.114 0.000 0.973 223 D HN 0.232 nan 8.370 nan 0.000 0.460 224 N N 0.486 118.998 118.700 -0.312 0.000 2.166 224 N HA -0.070 4.663 4.740 -0.011 0.000 0.186 224 N C 2.092 177.274 175.510 -0.547 0.000 1.019 224 N CA 0.330 52.949 53.050 -0.718 0.000 0.856 224 N CB -0.356 37.253 38.487 -1.462 0.000 0.993 224 N HN 0.221 nan 8.380 nan 0.000 0.426 225 L N 0.585 121.741 121.223 -0.111 0.000 2.017 225 L HA -0.131 4.202 4.340 -0.011 0.000 0.208 225 L C 2.384 179.545 176.870 0.486 0.000 1.073 225 L CA 1.276 56.366 54.840 0.417 0.000 0.745 225 L CB -0.465 41.954 42.059 0.599 0.000 0.894 225 L HN 0.108 nan 8.230 nan 0.000 0.432 226 A N -0.082 122.887 122.820 0.248 0.000 1.902 226 A HA -0.268 4.046 4.320 -0.011 0.000 0.217 226 A C 2.372 180.012 177.584 0.093 0.000 1.181 226 A CA 1.986 53.998 52.037 -0.043 0.000 0.623 226 A CB -0.560 18.296 19.000 -0.240 0.000 0.818 226 A HN 0.344 nan 8.150 nan 0.000 0.443 227 R N -2.131 118.393 120.500 0.040 0.000 2.066 227 R HA -0.164 4.169 4.340 -0.011 0.000 0.232 227 R C 2.068 178.397 176.300 0.048 0.000 1.131 227 R CA 1.788 57.904 56.100 0.027 0.000 0.955 227 R CB -0.593 29.666 30.300 -0.068 0.000 0.851 227 R HN 0.565 nan 8.270 nan 0.000 0.432 228 Y N -0.003 120.266 120.300 -0.051 0.000 2.165 228 Y HA -0.210 4.333 4.550 -0.011 0.000 0.286 228 Y C 1.354 177.162 175.900 -0.153 0.000 1.155 228 Y CA 1.767 59.826 58.100 -0.068 0.000 1.164 228 Y CB -0.262 38.230 38.460 0.053 0.000 0.978 228 Y HN 0.059 nan 8.280 nan 0.000 0.513 229 F N -0.955 119.053 119.950 0.096 0.000 2.771 229 F HA -0.009 4.511 4.527 -0.011 0.000 0.299 229 F C 1.749 177.506 175.800 -0.071 0.000 1.177 229 F CA 0.953 58.964 58.000 0.018 0.000 1.450 229 F CB -0.076 39.068 39.000 0.240 0.000 1.114 229 F HN 0.057 nan 8.300 nan 0.000 0.587 230 V N -3.666 116.241 119.914 -0.011 0.000 3.346 230 V HA 0.259 4.372 4.120 -0.011 0.000 0.309 230 V C 0.550 176.555 176.094 -0.147 0.000 1.457 230 V CA -0.814 61.419 62.300 -0.113 0.000 1.069 230 V CB -1.314 30.361 31.823 -0.248 0.000 0.944 230 V HN 0.189 nan 8.190 nan 0.000 0.449 231 c N 0.403 118.891 118.600 -0.187 0.000 2.443 231 c HA 0.938 5.501 4.570 -0.011 0.000 0.369 231 c C 1.561 175.537 174.090 -0.191 0.000 1.241 231 c CA 0.414 56.640 56.329 -0.172 0.000 2.413 231 c CB 0.259 42.682 42.510 -0.145 0.000 2.451 231 c HN 1.792 nan 8.230 nan 0.000 0.595 232 G N 2.301 111.024 108.800 -0.129 0.000 2.547 232 G HA2 -0.204 3.749 3.960 -0.011 0.000 0.271 232 G HA3 -0.204 3.749 3.960 -0.011 0.000 0.271 232 G C 0.085 174.922 174.900 -0.104 0.000 1.209 232 G CA 0.782 45.815 45.100 -0.112 0.000 0.959 232 G HN 0.864 nan 8.290 nan 0.000 0.563 233 D N -0.334 120.006 120.400 -0.101 0.000 2.379 233 D HA 0.297 4.930 4.640 -0.011 0.000 0.208 233 D C 0.647 176.899 176.300 -0.080 0.000 1.065 233 D CA 0.715 54.669 54.000 -0.077 0.000 0.848 233 D CB 0.959 41.722 40.800 -0.060 0.000 0.949 233 D HN 0.311 nan 8.370 nan 0.000 0.509 234 V N 1.315 121.161 119.914 -0.113 0.000 2.487 234 V HA 0.336 4.449 4.120 -0.011 0.000 0.298 234 V C -0.202 175.827 176.094 -0.108 0.000 1.028 234 V CA -0.677 61.562 62.300 -0.102 0.000 0.860 234 V CB 2.238 33.984 31.823 -0.128 0.000 0.991 234 V HN -0.192 nan 8.190 nan 0.000 0.427 235 K N 2.820 123.188 120.400 -0.052 0.000 2.371 235 K HA 0.814 5.127 4.320 -0.011 0.000 0.251 235 K C -0.237 176.387 176.600 0.040 0.000 0.934 235 K CA -0.583 55.691 56.287 -0.022 0.000 0.798 235 K CB 2.441 34.914 32.500 -0.044 0.000 1.204 235 K HN 0.793 nan 8.250 nan 0.000 0.427 236 A N 1.434 124.327 122.820 0.122 0.000 2.520 236 A HA -0.012 4.301 4.320 -0.011 0.000 0.235 236 A C 0.200 177.806 177.584 0.036 0.000 1.065 236 A CA 0.161 52.262 52.037 0.106 0.000 0.764 236 A CB 0.059 19.197 19.000 0.230 0.000 1.002 236 A HN 0.815 nan 8.150 nan 0.000 0.502 237 D N -0.181 120.190 120.400 -0.047 0.000 2.249 237 D HA 0.160 4.794 4.640 -0.011 0.000 0.205 237 D C 0.154 176.561 176.300 0.178 0.000 0.962 237 D CA 1.625 55.652 54.000 0.046 0.000 0.860 237 D CB -0.047 40.823 40.800 0.116 0.000 0.955 237 D HN 0.564 nan 8.370 nan 0.000 0.505 238 F N -2.140 117.941 119.950 0.219 0.000 2.711 238 F HA 0.555 5.076 4.527 -0.010 0.000 0.313 238 F C -1.653 174.383 175.800 0.393 0.000 1.141 238 F CA -1.669 56.502 58.000 0.284 0.000 0.941 238 F CB 1.185 40.422 39.000 0.395 0.000 1.349 238 F HN -0.297 nan 8.300 nan 0.000 0.464 239 Y N 0.914 121.465 120.300 0.417 0.000 2.331 239 Y HA 0.695 5.238 4.550 -0.012 0.000 0.326 239 Y C -0.437 175.373 175.900 -0.149 0.000 1.020 239 Y CA -1.139 57.077 58.100 0.194 0.000 1.136 239 Y CB 1.878 40.526 38.460 0.314 0.000 1.157 239 Y HN 1.047 nan 8.280 nan 0.000 0.444 240 G N 6.114 114.622 108.800 -0.487 0.000 2.379 240 G HA2 0.609 4.562 3.960 -0.011 0.000 0.327 240 G HA3 0.609 4.562 3.960 -0.011 0.000 0.327 240 G C -1.259 173.297 174.900 -0.574 0.000 1.145 240 G CA -0.695 43.934 45.100 -0.785 0.000 0.905 240 G HN 0.618 nan 8.290 nan 0.000 0.466 241 I N 1.784 122.154 120.570 -0.334 0.000 2.404 241 I HA 0.196 4.359 4.170 -0.011 0.000 0.293 241 I C -0.600 175.384 176.117 -0.221 0.000 0.992 241 I CA -1.113 60.033 61.300 -0.258 0.000 1.149 241 I CB 1.927 39.845 38.000 -0.136 0.000 1.315 241 I HN 0.282 nan 8.210 nan 0.000 0.446 242 N N 6.941 125.511 118.700 -0.217 0.000 2.415 242 N HA 0.199 4.932 4.740 -0.011 0.000 0.250 242 N C -0.682 174.669 175.510 -0.264 0.000 1.127 242 N CA -0.216 52.722 53.050 -0.187 0.000 0.945 242 N CB 0.983 39.433 38.487 -0.062 0.000 1.196 242 N HN 0.428 nan 8.380 nan 0.000 0.499 243 M N 3.571 122.831 119.600 -0.566 0.000 2.044 243 M HA 0.252 4.725 4.480 -0.011 0.000 0.333 243 M C -1.461 174.459 176.300 -0.634 0.000 1.004 243 M CA -0.509 54.398 55.300 -0.654 0.000 0.954 243 M CB 0.317 32.111 32.600 -1.343 0.000 1.468 243 M HN 0.322 nan 8.290 nan 0.000 0.414 244 Y N 1.710 121.976 120.300 -0.057 0.000 2.696 244 Y HA 0.337 4.880 4.550 -0.012 0.000 0.260 244 Y C 1.113 177.068 175.900 0.092 0.000 1.165 244 Y CA -0.180 57.953 58.100 0.055 0.000 1.189 244 Y CB 0.142 38.621 38.460 0.033 0.000 1.180 244 Y HN 0.653 nan 8.280 nan 0.000 0.538 245 E N -0.120 120.193 120.200 0.189 0.000 2.204 245 E HA -0.186 4.157 4.350 -0.011 0.000 0.194 245 E C 0.330 177.025 176.600 0.158 0.000 0.989 245 E CA 0.581 57.087 56.400 0.177 0.000 0.824 245 E CB 0.141 29.959 29.700 0.195 0.000 0.756 245 E HN 0.278 nan 8.360 nan 0.000 0.477 246 W N 1.621 122.905 121.300 -0.026 0.000 2.317 246 W HA 0.264 4.917 4.660 -0.012 0.000 0.327 246 W C -1.318 175.153 176.519 -0.081 0.000 1.036 246 W CA -1.031 56.201 57.345 -0.188 0.000 1.419 246 W CB 0.250 29.428 29.460 -0.470 0.000 1.253 246 W HN -0.139 nan 8.180 nan 0.000 0.392 247 c N 5.144 123.796 118.600 0.088 0.000 2.379 247 c HA 0.768 5.331 4.570 -0.011 0.000 0.323 247 c C 1.090 175.178 174.090 -0.005 0.000 1.262 247 c CA 0.565 56.941 56.329 0.078 0.000 1.581 247 c CB 0.657 43.187 42.510 0.033 0.000 2.221 247 c HN 1.010 nan 8.230 nan 0.000 0.497 248 G N 2.190 110.978 108.800 -0.020 0.000 2.566 248 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.280 248 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.280 248 G C -0.508 174.299 174.900 -0.155 0.000 1.225 248 G CA 0.087 45.108 45.100 -0.131 0.000 0.966 248 G HN 0.733 nan 8.290 nan 0.000 0.560 249 Y N 2.029 122.345 120.300 0.027 0.000 2.735 249 Y HA 0.558 5.101 4.550 -0.011 0.000 0.354 249 Y C 1.423 177.253 175.900 -0.117 0.000 1.288 249 Y CA 0.546 58.671 58.100 0.042 0.000 1.836 249 Y CB 0.234 38.710 38.460 0.027 0.000 1.920 249 Y HN 0.600 nan 8.280 nan 0.000 0.438 250 S N 0.584 116.101 115.700 -0.305 0.000 2.646 250 S HA 0.621 5.085 4.470 -0.011 0.000 0.273 250 S C 0.447 174.504 174.600 -0.905 0.000 1.168 250 S CA -0.100 57.616 58.200 -0.806 0.000 1.013 250 S CB 0.651 62.992 63.200 -1.432 0.000 1.098 250 S HN 0.568 nan 8.310 nan 0.000 0.544 251 T N -1.316 112.612 114.554 -1.044 0.000 2.865 251 T HA 0.404 4.747 4.350 -0.011 0.000 0.294 251 T C 0.387 174.731 174.700 -0.592 0.000 1.119 251 T CA -0.558 61.167 62.100 -0.625 0.000 1.007 251 T CB 0.600 69.354 68.868 -0.189 0.000 1.225 251 T HN 0.583 nan 8.240 nan 0.000 0.515 252 Y N 1.842 122.097 120.300 -0.074 0.000 2.114 252 Y HA 0.013 4.556 4.550 -0.011 0.000 0.282 252 Y C 2.323 178.265 175.900 0.069 0.000 1.165 252 Y CA 2.519 60.727 58.100 0.179 0.000 1.148 252 Y CB -0.990 37.619 38.460 0.248 0.000 0.972 252 Y HN 0.851 nan 8.280 nan 0.000 0.504 253 G N -1.254 107.486 108.800 -0.100 0.000 2.434 253 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.214 253 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.214 253 G C 1.671 176.470 174.900 -0.168 0.000 1.202 253 G CA 1.852 46.847 45.100 -0.174 0.000 0.788 253 G HN 0.510 nan 8.290 nan 0.000 0.539 254 T N -0.183 114.259 114.554 -0.187 0.000 2.904 254 T HA -0.111 4.232 4.350 -0.011 0.000 0.267 254 T C 2.602 177.169 174.700 -0.221 0.000 1.059 254 T CA 1.871 63.860 62.100 -0.186 0.000 1.137 254 T CB -0.534 68.219 68.868 -0.191 0.000 0.879 254 T HN 0.427 nan 8.240 nan 0.000 0.467 255 S N 1.490 116.979 115.700 -0.350 0.000 2.383 255 S HA 0.187 4.650 4.470 -0.011 0.000 0.229 255 S C 2.189 176.738 174.600 -0.084 0.000 1.030 255 S CA 1.351 59.345 58.200 -0.343 0.000 1.002 255 S CB -1.126 61.699 63.200 -0.624 0.000 0.829 255 S HN 1.421 nan 8.310 nan 0.000 0.467 256 G N -0.849 107.938 108.800 -0.023 0.000 2.255 256 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.196 256 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.196 256 G C 0.543 175.580 174.900 0.227 0.000 0.998 256 G CA 0.255 45.406 45.100 0.086 0.000 0.656 256 G HN 0.389 nan 8.290 nan 0.000 0.490 257 Y N 0.936 121.262 120.300 0.044 0.000 2.274 257 Y HA 0.009 4.552 4.550 -0.011 0.000 0.290 257 Y C 2.766 178.682 175.900 0.027 0.000 1.145 257 Y CA 1.597 59.787 58.100 0.151 0.000 1.203 257 Y CB -0.432 38.266 38.460 0.398 0.000 0.984 257 Y HN 0.453 nan 8.280 nan 0.000 0.533 258 R N 0.267 120.592 120.500 -0.292 0.000 2.081 258 R HA -0.210 4.123 4.340 -0.011 0.000 0.235 258 R C 2.149 178.427 176.300 -0.037 0.000 1.131 258 R CA 1.830 57.593 56.100 -0.562 0.000 0.960 258 R CB -0.100 29.698 30.300 -0.837 0.000 0.856 258 R HN 0.177 nan 8.270 nan 0.000 0.436 259 E N 0.313 120.525 120.200 0.019 0.000 2.107 259 E HA -0.124 4.219 4.350 -0.011 0.000 0.191 259 E C 1.891 178.606 176.600 0.192 0.000 0.982 259 E CA 1.211 57.663 56.400 0.087 0.000 0.809 259 E CB 0.041 29.776 29.700 0.059 0.000 0.756 259 E HN 0.177 nan 8.360 nan 0.000 0.459 260 R N -0.145 120.524 120.500 0.282 0.000 2.096 260 R HA -0.053 4.280 4.340 -0.011 0.000 0.235 260 R C 2.322 179.023 176.300 0.668 0.000 1.127 260 R CA 1.709 58.099 56.100 0.483 0.000 0.968 260 R CB -1.161 29.425 30.300 0.477 0.000 0.861 260 R HN 0.266 nan 8.270 nan 0.000 0.440 261 T N 1.577 116.503 114.554 0.620 0.000 2.737 261 T HA -0.081 4.262 4.350 -0.011 0.000 0.265 261 T C 1.808 176.692 174.700 0.307 0.000 1.038 261 T CA 1.237 63.698 62.100 0.602 0.000 1.144 261 T CB -0.016 69.266 68.868 0.689 0.000 0.866 261 T HN 0.295 nan 8.240 nan 0.000 0.434 262 K N 1.183 121.728 120.400 0.240 0.000 2.063 262 K HA -0.163 4.150 4.320 -0.011 0.000 0.208 262 K C 2.510 179.162 176.600 0.086 0.000 1.048 262 K CA 1.606 57.977 56.287 0.140 0.000 0.928 262 K CB -0.177 32.386 32.500 0.105 0.000 0.713 262 K HN 0.651 nan 8.250 nan 0.000 0.442 263 E N 0.111 120.363 120.200 0.086 0.000 2.208 263 E HA -0.145 4.198 4.350 -0.011 0.000 0.193 263 E C 1.304 177.767 176.600 -0.228 0.000 0.988 263 E CA 0.940 57.301 56.400 -0.064 0.000 0.828 263 E CB -0.168 29.471 29.700 -0.100 0.000 0.763 263 E HN 0.276 nan 8.360 nan 0.000 0.478 264 F N 1.846 121.744 119.950 -0.087 0.000 2.765 264 F HA 0.192 4.711 4.527 -0.012 0.000 0.302 264 F C 0.908 176.623 175.800 -0.142 0.000 1.111 264 F CA -0.207 57.663 58.000 -0.215 0.000 1.359 264 F CB 0.259 38.947 39.000 -0.519 0.000 1.097 264 F HN -0.058 nan 8.300 nan 0.000 0.577 265 E N 0.473 120.700 120.200 0.044 0.000 2.585 265 E HA 0.161 4.504 4.350 -0.011 0.000 0.252 265 E C 1.302 177.934 176.600 0.053 0.000 0.981 265 E CA 0.868 57.291 56.400 0.038 0.000 0.943 265 E CB 0.118 29.846 29.700 0.047 0.000 0.923 265 E HN 0.526 nan 8.360 nan 0.000 0.486 266 G N 3.798 112.636 108.800 0.064 0.000 2.179 266 G HA2 -0.358 3.595 3.960 -0.011 0.000 0.260 266 G HA3 -0.358 3.595 3.960 -0.011 0.000 0.260 266 G C -0.059 174.894 174.900 0.090 0.000 0.977 266 G CA 0.353 45.493 45.100 0.066 0.000 0.641 266 G HN 0.675 nan 8.290 nan 0.000 0.533 267 Y N 2.781 123.072 120.300 -0.015 0.000 2.810 267 Y HA 0.304 4.847 4.550 -0.012 0.000 0.332 267 Y C -0.268 175.636 175.900 0.007 0.000 1.243 267 Y CA -0.491 57.607 58.100 -0.003 0.000 1.537 267 Y CB 0.944 39.468 38.460 0.107 0.000 1.265 267 Y HN 0.078 nan 8.280 nan 0.000 0.572 268 P HA -0.030 nan 4.420 nan 0.000 0.233 268 P C -0.266 176.928 177.300 -0.176 0.000 1.167 268 P CA 1.143 64.103 63.100 -0.232 0.000 0.770 268 P CB -0.008 31.536 31.700 -0.260 0.000 0.837 269 I N -4.915 115.525 120.570 -0.217 0.000 3.002 269 I HA 0.668 4.832 4.170 -0.011 0.000 0.310 269 I C -3.085 173.074 176.117 0.069 0.000 1.087 269 I CA -3.742 57.530 61.300 -0.047 0.000 1.017 269 I CB 1.783 39.779 38.000 -0.007 0.000 1.226 269 I HN -0.446 nan 8.210 nan 0.000 0.443 270 P HA 0.120 nan 4.420 nan 0.000 0.266 270 P C -0.861 176.581 177.300 0.237 0.000 1.195 270 P CA -0.021 63.035 63.100 -0.073 0.000 0.768 270 P CB 0.920 32.234 31.700 -0.643 0.000 0.838 271 V N 5.131 125.169 119.914 0.207 0.000 2.789 271 V HA 0.845 4.959 4.120 -0.011 0.000 0.311 271 V C -1.198 175.132 176.094 0.394 0.000 1.073 271 V CA -0.543 61.864 62.300 0.180 0.000 0.921 271 V CB 1.006 32.710 31.823 -0.199 0.000 1.009 271 V HN 0.557 nan 8.190 nan 0.000 0.426 272 F N 3.647 123.831 119.950 0.389 0.000 2.779 272 F HA 0.701 5.222 4.527 -0.011 0.000 0.316 272 F C -1.892 174.132 175.800 0.374 0.000 1.164 272 F CA -1.387 56.814 58.000 0.334 0.000 0.924 272 F CB 1.024 40.160 39.000 0.227 0.000 1.348 272 F HN 0.278 nan 8.300 nan 0.000 0.467 273 F N 1.973 122.068 119.950 0.242 0.000 2.404 273 F HA 0.323 4.843 4.527 -0.011 0.000 0.359 273 F C 1.468 177.455 175.800 0.312 0.000 1.134 273 F CA -1.186 56.850 58.000 0.060 0.000 1.160 273 F CB 0.497 39.481 39.000 -0.027 0.000 1.186 273 F HN 0.687 nan 8.300 nan 0.000 0.526 274 S N 0.886 116.772 115.700 0.310 0.000 2.453 274 S HA 0.011 4.475 4.470 -0.011 0.000 0.231 274 S C 0.301 175.051 174.600 0.250 0.000 1.005 274 S CA 0.429 58.847 58.200 0.364 0.000 0.949 274 S CB -0.141 63.110 63.200 0.086 0.000 0.774 274 S HN 0.645 nan 8.310 nan 0.000 0.510 275 E N -0.116 120.168 120.200 0.141 0.000 2.356 275 E HA 0.653 4.996 4.350 -0.011 0.000 0.275 275 E C -1.344 175.213 176.600 -0.071 0.000 0.904 275 E CA -0.960 55.474 56.400 0.057 0.000 0.757 275 E CB 2.275 31.970 29.700 -0.009 0.000 1.232 275 E HN 0.379 nan 8.360 nan 0.000 0.442 276 F N -1.619 118.258 119.950 -0.121 0.000 2.686 276 F HA 0.804 5.324 4.527 -0.012 0.000 0.311 276 F C -0.035 175.815 175.800 0.084 0.000 1.128 276 F CA -0.610 57.226 58.000 -0.274 0.000 0.946 276 F CB 1.605 40.598 39.000 -0.012 0.000 1.336 276 F HN 0.516 nan 8.300 nan 0.000 0.457 277 G N 0.747 109.786 108.800 0.399 0.000 2.678 277 G HA2 0.010 3.963 3.960 -0.011 0.000 0.175 277 G HA3 0.010 3.963 3.960 -0.011 0.000 0.175 277 G C -0.530 174.688 174.900 0.529 0.000 1.078 277 G CA -0.610 44.792 45.100 0.503 0.000 0.864 277 G HN 1.318 nan 8.290 nan 0.000 0.521 278 c N 1.611 120.516 118.600 0.508 0.000 2.538 278 c HA 0.377 4.940 4.570 -0.011 0.000 0.408 278 c C 1.547 175.727 174.090 0.149 0.000 1.421 278 c CA 0.636 57.220 56.329 0.425 0.000 1.642 278 c CB -0.387 42.313 42.510 0.316 0.000 2.553 278 c HN 0.814 nan 8.230 nan 0.000 0.604 279 N N 4.521 123.250 118.700 0.048 0.000 2.251 279 N HA -0.024 4.709 4.740 -0.011 0.000 0.217 279 N C 0.785 176.212 175.510 -0.138 0.000 1.124 279 N CA -0.135 52.818 53.050 -0.161 0.000 0.843 279 N CB -0.370 37.844 38.487 -0.455 0.000 1.024 279 N HN 0.715 nan 8.380 nan 0.000 0.501 280 L N -0.003 121.182 121.223 -0.064 0.000 2.042 280 L HA 0.065 4.398 4.340 -0.011 0.000 0.210 280 L C -0.040 176.797 176.870 -0.056 0.000 1.076 280 L CA 1.223 56.032 54.840 -0.050 0.000 0.749 280 L CB -0.014 42.035 42.059 -0.017 0.000 0.893 280 L HN 0.008 nan 8.230 nan 0.000 0.432 281 V N 0.949 120.824 119.914 -0.065 0.000 2.435 281 V HA 0.470 4.583 4.120 -0.011 0.000 0.290 281 V C 0.017 176.054 176.094 -0.095 0.000 1.030 281 V CA -0.617 61.648 62.300 -0.058 0.000 0.881 281 V CB 1.475 33.276 31.823 -0.038 0.000 0.983 281 V HN 0.236 nan 8.190 nan 0.000 0.445 282 R N 3.173 123.637 120.500 -0.059 0.000 2.854 282 R HA 0.632 4.965 4.340 -0.011 0.000 0.271 282 R C -2.634 173.659 176.300 -0.011 0.000 0.994 282 R CA -1.744 54.318 56.100 -0.063 0.000 0.945 282 R CB 1.552 31.811 30.300 -0.069 0.000 1.194 282 R HN 0.516 nan 8.270 nan 0.000 0.476 283 P HA 0.066 nan 4.420 nan 0.000 0.265 283 P C -0.805 176.440 177.300 -0.090 0.000 1.193 283 P CA -0.139 62.950 63.100 -0.020 0.000 0.765 283 P CB 0.512 32.232 31.700 0.034 0.000 0.823 284 R N 4.461 124.844 120.500 -0.196 0.000 2.486 284 R HA -0.013 4.320 4.340 -0.011 0.000 0.303 284 R C -1.285 174.797 176.300 -0.363 0.000 0.958 284 R CA -0.619 55.212 56.100 -0.448 0.000 1.077 284 R CB 0.023 29.762 30.300 -0.935 0.000 0.921 284 R HN 0.463 nan 8.270 nan 0.000 0.406 285 P HA -0.065 nan 4.420 nan 0.000 0.231 285 P C -0.213 177.070 177.300 -0.028 0.000 1.168 285 P CA 0.387 63.380 63.100 -0.178 0.000 0.779 285 P CB 0.187 31.614 31.700 -0.454 0.000 0.844 286 F N -0.058 119.820 119.950 -0.121 0.000 3.090 286 F HA -0.210 4.310 4.527 -0.012 0.000 0.282 286 F C 1.385 177.045 175.800 -0.234 0.000 0.923 286 F CA 1.159 59.080 58.000 -0.132 0.000 0.977 286 F CB -2.957 35.979 39.000 -0.106 0.000 0.954 286 F HN 0.046 nan 8.300 nan 0.000 0.695 287 T N -2.857 111.629 114.554 -0.112 0.000 3.007 287 T HA -0.179 4.164 4.350 -0.011 0.000 0.270 287 T C 1.750 176.095 174.700 -0.592 0.000 1.107 287 T CA 1.064 63.095 62.100 -0.115 0.000 1.118 287 T CB -0.184 68.799 68.868 0.192 0.000 0.889 287 T HN 0.653 nan 8.240 nan 0.000 0.506 288 E N 1.596 121.032 120.200 -1.273 0.000 2.204 288 E HA -0.106 4.237 4.350 -0.011 0.000 0.195 288 E C 2.016 178.142 176.600 -0.789 0.000 0.990 288 E CA 0.904 56.203 56.400 -1.836 0.000 0.821 288 E CB -0.921 27.907 29.700 -1.453 0.000 0.750 288 E HN 0.493 nan 8.360 nan 0.000 0.477 289 V N 1.705 121.331 119.914 -0.479 0.000 2.343 289 V HA -0.235 3.878 4.120 -0.011 0.000 0.247 289 V C 2.543 178.593 176.094 -0.074 0.000 1.051 289 V CA 1.900 64.063 62.300 -0.229 0.000 1.036 289 V CB -0.585 31.141 31.823 -0.163 0.000 0.654 289 V HN 0.262 nan 8.190 nan 0.000 0.451 290 S N 0.067 115.689 115.700 -0.131 0.000 2.370 290 S HA -0.210 4.253 4.470 -0.011 0.000 0.226 290 S C 2.192 176.742 174.600 -0.083 0.000 1.033 290 S CA 1.562 59.726 58.200 -0.061 0.000 1.011 290 S CB -0.443 62.738 63.200 -0.031 0.000 0.852 290 S HN 0.672 nan 8.310 nan 0.000 0.457 291 A N 1.178 123.901 122.820 -0.162 0.000 1.873 291 A HA 0.009 4.322 4.320 -0.011 0.000 0.215 291 A C 2.097 179.582 177.584 -0.165 0.000 1.186 291 A CA 1.281 53.261 52.037 -0.096 0.000 0.616 291 A CB -0.765 18.285 19.000 0.082 0.000 0.823 291 A HN 0.422 nan 8.150 nan 0.000 0.442 292 L N -1.484 119.561 121.223 -0.298 0.000 2.079 292 L HA -0.143 4.190 4.340 -0.011 0.000 0.210 292 L C 1.784 178.244 176.870 -0.683 0.000 1.081 292 L CA 1.922 56.391 54.840 -0.618 0.000 0.752 292 L CB -0.655 40.825 42.059 -0.964 0.000 0.896 292 L HN 0.490 nan 8.230 nan 0.000 0.433 293 Y N -0.737 119.425 120.300 -0.229 0.000 2.458 293 Y HA 0.423 4.966 4.550 -0.011 0.000 0.256 293 Y C 1.630 177.389 175.900 -0.235 0.000 1.159 293 Y CA -0.209 57.733 58.100 -0.263 0.000 1.261 293 Y CB -0.666 37.641 38.460 -0.256 0.000 1.119 293 Y HN 0.134 nan 8.280 nan 0.000 0.524 294 G N 0.219 108.964 108.800 -0.092 0.000 2.667 294 G HA2 -0.074 3.879 3.960 -0.011 0.000 0.250 294 G HA3 -0.074 3.879 3.960 -0.011 0.000 0.250 294 G C 0.701 175.538 174.900 -0.104 0.000 1.212 294 G CA -0.276 44.764 45.100 -0.098 0.000 0.874 294 G HN 0.165 nan 8.290 nan 0.000 0.561 295 N N -0.013 118.639 118.700 -0.080 0.000 2.069 295 N HA -0.112 4.622 4.740 -0.011 0.000 0.191 295 N C 2.135 177.630 175.510 -0.026 0.000 1.031 295 N CA 1.246 54.268 53.050 -0.047 0.000 0.852 295 N CB -0.159 38.313 38.487 -0.026 0.000 1.018 295 N HN 0.571 nan 8.380 nan 0.000 0.423 296 K N 0.394 120.758 120.400 -0.060 0.000 2.026 296 K HA 0.021 4.335 4.320 -0.011 0.000 0.208 296 K C 2.113 178.751 176.600 0.062 0.000 1.048 296 K CA 1.189 57.467 56.287 -0.015 0.000 0.929 296 K CB -0.113 32.326 32.500 -0.102 0.000 0.713 296 K HN 0.175 nan 8.250 nan 0.000 0.439 297 M N 0.564 120.176 119.600 0.020 0.000 2.288 297 M HA -0.084 4.389 4.480 -0.011 0.000 0.266 297 M C 2.243 178.659 176.300 0.192 0.000 1.072 297 M CA 1.242 56.663 55.300 0.202 0.000 1.132 297 M CB -0.162 32.493 32.600 0.092 0.000 1.386 297 M HN 0.150 nan 8.290 nan 0.000 0.432 298 S N -0.005 115.730 115.700 0.058 0.000 2.474 298 S HA -0.080 4.383 4.470 -0.011 0.000 0.235 298 S C 1.839 176.567 174.600 0.214 0.000 0.997 298 S CA 1.175 59.435 58.200 0.101 0.000 0.949 298 S CB -0.672 62.451 63.200 -0.128 0.000 0.766 298 S HN 0.541 nan 8.310 nan 0.000 0.517 299 S N 0.334 116.110 115.700 0.127 0.000 2.489 299 S HA 0.134 4.598 4.470 -0.011 0.000 0.228 299 S C 1.461 176.087 174.600 0.042 0.000 0.995 299 S CA 0.527 58.787 58.200 0.100 0.000 0.934 299 S CB -0.217 63.033 63.200 0.084 0.000 0.771 299 S HN 0.392 nan 8.310 nan 0.000 0.522 300 V N -1.013 118.904 119.914 0.005 0.000 2.854 300 V HA 0.320 4.433 4.120 -0.011 0.000 0.236 300 V C 0.239 176.134 176.094 -0.332 0.000 1.157 300 V CA -0.182 61.994 62.300 -0.207 0.000 1.187 300 V CB -0.289 31.330 31.823 -0.340 0.000 0.949 300 V HN 0.516 nan 8.190 nan 0.000 0.488 301 W N 0.200 121.484 121.300 -0.028 0.000 2.376 301 W HA 0.421 5.073 4.660 -0.012 0.000 0.322 301 W C 0.945 177.460 176.519 -0.007 0.000 1.160 301 W CA -0.198 57.085 57.345 -0.104 0.000 1.218 301 W CB 0.666 29.916 29.460 -0.350 0.000 1.205 301 W HN -0.179 nan 8.180 nan 0.000 0.559 302 S N 2.269 118.118 115.700 0.247 0.000 2.685 302 S HA 0.427 4.890 4.470 -0.011 0.000 0.240 302 S C 0.785 175.498 174.600 0.188 0.000 0.967 302 S CA 0.381 58.670 58.200 0.149 0.000 1.009 302 S CB -0.727 62.603 63.200 0.217 0.000 0.776 302 S HN 0.931 nan 8.310 nan 0.000 0.467 303 G N 0.319 109.195 108.800 0.127 0.000 2.482 303 G HA2 0.283 4.236 3.960 -0.011 0.000 0.214 303 G HA3 0.283 4.236 3.960 -0.011 0.000 0.214 303 G C -0.188 174.674 174.900 -0.065 0.000 1.271 303 G CA -0.454 44.608 45.100 -0.065 0.000 0.944 303 G HN 1.084 nan 8.290 nan 0.000 0.568 304 G N -2.055 106.841 108.800 0.161 0.000 2.466 304 G HA2 0.668 4.621 3.960 -0.011 0.000 0.291 304 G HA3 0.668 4.621 3.960 -0.011 0.000 0.291 304 G C -1.974 173.281 174.900 0.591 0.000 1.460 304 G CA -0.154 45.199 45.100 0.421 0.000 0.791 304 G HN 1.338 nan 8.290 nan 0.000 0.505 305 L N 0.818 122.386 121.223 0.575 0.000 2.356 305 L HA 0.758 5.091 4.340 -0.011 0.000 0.277 305 L C 0.790 177.558 176.870 -0.170 0.000 0.996 305 L CA -0.653 54.353 54.840 0.277 0.000 0.822 305 L CB 1.802 43.983 42.059 0.203 0.000 1.256 305 L HN 0.928 nan 8.230 nan 0.000 0.413 306 A N 2.230 124.755 122.820 -0.492 0.000 2.445 306 A HA 0.341 4.654 4.320 -0.011 0.000 0.242 306 A C -1.138 176.322 177.584 -0.206 0.000 1.075 306 A CA 0.144 51.629 52.037 -0.919 0.000 0.777 306 A CB 0.035 18.616 19.000 -0.699 0.000 1.013 306 A HN 0.648 nan 8.150 nan 0.000 0.493 307 Y N 2.926 123.134 120.300 -0.152 0.000 2.356 307 Y HA 0.565 5.109 4.550 -0.011 0.000 0.334 307 Y C -0.209 175.822 175.900 0.219 0.000 0.958 307 Y CA -0.575 57.576 58.100 0.085 0.000 1.196 307 Y CB 0.947 39.481 38.460 0.124 0.000 1.137 307 Y HN 0.865 nan 8.280 nan 0.000 0.485 308 M N 3.215 122.757 119.600 -0.096 0.000 3.213 308 M HA 0.387 4.860 4.480 -0.011 0.000 0.278 308 M C -0.663 175.618 176.300 -0.032 0.000 1.332 308 M CA -0.826 54.335 55.300 -0.231 0.000 0.810 308 M CB 1.274 33.465 32.600 -0.681 0.000 1.676 308 M HN 0.363 nan 8.290 nan 0.000 0.463 309 Y N 0.813 121.031 120.300 -0.138 0.000 2.089 309 Y HA 0.235 4.778 4.550 -0.012 0.000 0.282 309 Y C -0.156 175.605 175.900 -0.232 0.000 1.139 309 Y CA 1.544 59.524 58.100 -0.200 0.000 1.123 309 Y CB 0.137 38.431 38.460 -0.277 0.000 0.980 309 Y HN 0.433 nan 8.280 nan 0.000 0.493 310 F N 1.688 121.631 119.950 -0.013 0.000 2.396 310 F HA 0.264 4.784 4.527 -0.011 0.000 0.343 310 F C 0.282 176.028 175.800 -0.089 0.000 1.104 310 F CA -0.917 57.011 58.000 -0.120 0.000 1.161 310 F CB 0.572 39.542 39.000 -0.050 0.000 1.146 310 F HN -0.061 nan 8.300 nan 0.000 0.522 311 E N 2.947 123.210 120.200 0.106 0.000 2.259 311 E HA 0.129 4.472 4.350 -0.011 0.000 0.281 311 E C -0.601 176.048 176.600 0.080 0.000 1.037 311 E CA 0.012 56.457 56.400 0.075 0.000 0.854 311 E CB 0.399 30.114 29.700 0.025 0.000 1.051 311 E HN 0.567 nan 8.360 nan 0.000 0.409 312 E N 4.821 125.072 120.200 0.085 0.000 3.385 312 E HA 0.110 4.453 4.350 -0.011 0.000 0.206 312 E C -0.543 176.090 176.600 0.056 0.000 0.997 312 E CA -0.246 56.189 56.400 0.058 0.000 1.278 312 E CB 0.170 29.906 29.700 0.060 0.000 1.165 312 E HN 0.752 nan 8.360 nan 0.000 0.452 313 E N 1.323 121.549 120.200 0.043 0.000 3.065 313 E HA -0.225 4.118 4.350 -0.011 0.000 0.277 313 E C 0.445 177.071 176.600 0.044 0.000 1.008 313 E CA 1.037 57.455 56.400 0.029 0.000 0.864 313 E CB -0.888 28.822 29.700 0.016 0.000 1.439 313 E HN 0.445 nan 8.360 nan 0.000 0.445 314 N N -0.309 118.443 118.700 0.086 0.000 2.184 314 N HA 0.071 4.804 4.740 -0.011 0.000 0.206 314 N C -0.201 175.341 175.510 0.053 0.000 1.151 314 N CA 0.472 53.606 53.050 0.140 0.000 0.878 314 N CB 0.390 39.045 38.487 0.281 0.000 1.014 314 N HN 0.079 nan 8.380 nan 0.000 0.512 315 E N -0.778 119.419 120.200 -0.005 0.000 2.360 315 E HA -0.237 4.107 4.350 -0.011 0.000 0.238 315 E C -0.929 175.529 176.600 -0.236 0.000 1.186 315 E CA 0.570 56.901 56.400 -0.114 0.000 0.719 315 E CB -2.228 27.369 29.700 -0.172 0.000 1.236 315 E HN 0.572 nan 8.360 nan 0.000 0.386 316 Y N -1.873 118.480 120.300 0.087 0.000 2.500 316 Y HA 0.339 4.883 4.550 -0.011 0.000 0.246 316 Y C 1.680 177.628 175.900 0.081 0.000 1.146 316 Y CA 0.155 58.337 58.100 0.136 0.000 1.230 316 Y CB 1.098 39.725 38.460 0.278 0.000 1.214 316 Y HN 0.193 nan 8.280 nan 0.000 0.526 317 G N 0.088 108.977 108.800 0.148 0.000 2.507 317 G HA2 0.375 4.328 3.960 -0.011 0.000 0.271 317 G HA3 0.375 4.328 3.960 -0.011 0.000 0.271 317 G C 0.852 175.790 174.900 0.063 0.000 1.189 317 G CA 0.098 45.236 45.100 0.064 0.000 0.859 317 G HN 0.143 nan 8.290 nan 0.000 0.542 318 V N -1.200 118.723 119.914 0.015 0.000 3.661 318 V HA 0.388 4.501 4.120 -0.011 0.000 0.271 318 V C 0.700 176.823 176.094 0.048 0.000 1.315 318 V CA 0.789 63.151 62.300 0.102 0.000 1.072 318 V CB -0.602 31.311 31.823 0.150 0.000 0.830 318 V HN 0.938 nan 8.190 nan 0.000 0.443 319 V N -1.416 118.367 119.914 -0.218 0.000 3.040 319 V HA 0.887 5.000 4.120 -0.011 0.000 0.312 319 V C -0.932 175.030 176.094 -0.221 0.000 1.115 319 V CA -0.980 61.128 62.300 -0.320 0.000 0.998 319 V CB 2.133 33.575 31.823 -0.635 0.000 1.042 319 V HN 0.361 nan 8.190 nan 0.000 0.433 320 K N 3.122 123.425 120.400 -0.162 0.000 2.345 320 K HA 0.653 4.966 4.320 -0.011 0.000 0.255 320 K C -1.073 175.489 176.600 -0.063 0.000 0.934 320 K CA -0.701 55.543 56.287 -0.071 0.000 0.801 320 K CB 1.503 33.971 32.500 -0.053 0.000 1.137 320 K HN 0.732 nan 8.250 nan 0.000 0.424 321 I N 4.746 125.319 120.570 0.005 0.000 2.396 321 I HA 0.107 4.270 4.170 -0.011 0.000 0.289 321 I C 0.406 176.514 176.117 -0.015 0.000 1.056 321 I CA -0.380 60.925 61.300 0.008 0.000 1.365 321 I CB -0.239 37.788 38.000 0.045 0.000 1.407 321 I HN 0.811 nan 8.210 nan 0.000 0.509 322 N N 5.101 123.789 118.700 -0.021 0.000 2.322 322 N HA 0.077 4.810 4.740 -0.011 0.000 0.270 322 N C 0.413 175.916 175.510 -0.011 0.000 1.286 322 N CA -0.370 52.669 53.050 -0.018 0.000 0.948 322 N CB 0.522 38.997 38.487 -0.020 0.000 1.164 322 N HN 0.332 nan 8.380 nan 0.000 0.551 323 D N -1.494 118.900 120.400 -0.010 0.000 2.264 323 D HA -0.105 4.528 4.640 -0.011 0.000 0.208 323 D C 0.470 176.769 176.300 -0.002 0.000 0.966 323 D CA 0.949 54.944 54.000 -0.008 0.000 0.864 323 D CB -0.348 40.448 40.800 -0.008 0.000 0.933 323 D HN 0.517 nan 8.370 nan 0.000 0.499 324 N N 0.757 119.458 118.700 0.001 0.000 2.383 324 N HA -0.066 4.667 4.740 -0.011 0.000 0.192 324 N C -0.404 175.115 175.510 0.015 0.000 1.141 324 N CA 0.134 53.189 53.050 0.008 0.000 0.851 324 N CB 0.192 38.685 38.487 0.010 0.000 0.976 324 N HN -0.083 nan 8.380 nan 0.000 0.465 325 D N -2.069 118.338 120.400 0.012 0.000 3.079 325 D HA -0.151 4.482 4.640 -0.011 0.000 0.214 325 D C 0.430 176.753 176.300 0.039 0.000 1.145 325 D CA 1.267 55.281 54.000 0.024 0.000 0.958 325 D CB -1.353 39.463 40.800 0.028 0.000 1.117 325 D HN 0.404 nan 8.370 nan 0.000 0.416 326 G N -0.494 108.321 108.800 0.025 0.000 2.528 326 G HA2 0.496 4.450 3.960 -0.011 0.000 0.289 326 G HA3 0.496 4.450 3.960 -0.011 0.000 0.289 326 G C 0.082 174.963 174.900 -0.030 0.000 1.192 326 G CA -0.414 44.701 45.100 0.024 0.000 0.921 326 G HN 0.105 nan 8.290 nan 0.000 0.512 327 V N 1.464 121.316 119.914 -0.104 0.000 2.383 327 V HA 0.227 4.341 4.120 -0.011 0.000 0.275 327 V C -0.760 175.154 176.094 -0.300 0.000 1.036 327 V CA -0.608 61.494 62.300 -0.330 0.000 0.889 327 V CB 1.312 32.585 31.823 -0.917 0.000 0.985 327 V HN 0.575 nan 8.190 nan 0.000 0.459 328 D N 4.950 125.206 120.400 -0.241 0.000 2.349 328 D HA 0.436 5.069 4.640 -0.011 0.000 0.232 328 D C 0.054 176.207 176.300 -0.244 0.000 1.071 328 D CA -0.173 53.717 54.000 -0.184 0.000 0.832 328 D CB 1.924 42.661 40.800 -0.105 0.000 1.086 328 D HN 0.350 nan 8.370 nan 0.000 0.504 329 I N 2.670 123.077 120.570 -0.271 0.000 2.556 329 I HA 0.026 4.189 4.170 -0.011 0.000 0.284 329 I C 0.531 176.564 176.117 -0.140 0.000 1.114 329 I CA 0.019 61.121 61.300 -0.329 0.000 1.418 329 I CB 0.511 38.239 38.000 -0.454 0.000 1.394 329 I HN 0.119 nan 8.210 nan 0.000 0.552 330 L N 7.829 129.021 121.223 -0.051 0.000 2.358 330 L HA 0.360 4.693 4.340 -0.011 0.000 0.268 330 L C -1.512 175.412 176.870 0.091 0.000 1.032 330 L CA -1.627 53.224 54.840 0.018 0.000 0.805 330 L CB 0.729 42.800 42.059 0.019 0.000 1.253 330 L HN 0.347 nan 8.230 nan 0.000 0.452 331 P HA -0.156 nan 4.420 nan 0.000 0.218 331 P C 0.478 177.862 177.300 0.141 0.000 1.146 331 P CA 1.094 64.250 63.100 0.093 0.000 0.813 331 P CB 0.199 31.934 31.700 0.058 0.000 0.778 332 D N -2.000 118.497 120.400 0.162 0.000 2.178 332 D HA -0.138 4.495 4.640 -0.011 0.000 0.202 332 D C 1.549 178.020 176.300 0.284 0.000 0.974 332 D CA 0.708 54.851 54.000 0.239 0.000 0.841 332 D CB -0.845 40.118 40.800 0.272 0.000 0.953 332 D HN 0.120 nan 8.370 nan 0.000 0.478 333 F N 2.278 122.287 119.950 0.098 0.000 2.095 333 F HA -0.240 4.280 4.527 -0.011 0.000 0.298 333 F C 2.164 178.004 175.800 0.066 0.000 1.104 333 F CA 1.742 59.782 58.000 0.067 0.000 1.232 333 F CB -0.057 38.973 39.000 0.049 0.000 0.987 333 F HN -0.062 nan 8.300 nan 0.000 0.475 334 K N -0.452 120.154 120.400 0.344 0.000 2.148 334 K HA -0.164 4.149 4.320 -0.011 0.000 0.204 334 K C 1.668 178.332 176.600 0.107 0.000 1.050 334 K CA 1.658 58.080 56.287 0.225 0.000 0.942 334 K CB -0.605 32.014 32.500 0.199 0.000 0.724 334 K HN 0.228 nan 8.250 nan 0.000 0.446 335 N N 1.296 120.073 118.700 0.129 0.000 2.142 335 N HA -0.125 4.608 4.740 -0.011 0.000 0.186 335 N C 1.772 177.304 175.510 0.037 0.000 1.023 335 N CA 0.912 54.040 53.050 0.130 0.000 0.852 335 N CB -0.392 38.227 38.487 0.220 0.000 0.998 335 N HN 0.131 nan 8.380 nan 0.000 0.424 336 L N 2.000 123.169 121.223 -0.089 0.000 2.046 336 L HA -0.098 4.235 4.340 -0.011 0.000 0.208 336 L C 2.214 178.845 176.870 -0.398 0.000 1.077 336 L CA 1.729 56.244 54.840 -0.542 0.000 0.747 336 L CB -0.603 40.935 42.059 -0.868 0.000 0.896 336 L HN 0.094 nan 8.230 nan 0.000 0.432 337 K N -0.404 119.839 120.400 -0.262 0.000 2.032 337 K HA -0.278 4.035 4.320 -0.011 0.000 0.209 337 K C 2.346 178.918 176.600 -0.047 0.000 1.048 337 K CA 1.941 58.147 56.287 -0.135 0.000 0.927 337 K CB -0.220 32.224 32.500 -0.093 0.000 0.712 337 K HN 0.302 nan 8.250 nan 0.000 0.441 338 K N 0.345 120.726 120.400 -0.032 0.000 2.057 338 K HA -0.159 4.155 4.320 -0.011 0.000 0.207 338 K C 1.911 178.493 176.600 -0.029 0.000 1.049 338 K CA 1.505 57.788 56.287 -0.007 0.000 0.931 338 K CB 0.071 32.584 32.500 0.021 0.000 0.714 338 K HN 0.182 nan 8.250 nan 0.000 0.440 339 E N -0.013 120.140 120.200 -0.079 0.000 2.072 339 E HA -0.155 4.188 4.350 -0.011 0.000 0.191 339 E C 2.007 178.551 176.600 -0.094 0.000 0.985 339 E CA 0.963 57.299 56.400 -0.107 0.000 0.801 339 E CB -0.195 29.407 29.700 -0.164 0.000 0.750 339 E HN 0.272 nan 8.360 nan 0.000 0.452 340 F N 1.163 121.018 119.950 -0.158 0.000 2.146 340 F HA -0.075 4.445 4.527 -0.012 0.000 0.298 340 F C 2.466 178.130 175.800 -0.227 0.000 1.096 340 F CA 0.723 58.579 58.000 -0.240 0.000 1.275 340 F CB -1.116 37.742 39.000 -0.236 0.000 1.008 340 F HN -0.032 nan 8.300 nan 0.000 0.480 341 A N -0.500 122.342 122.820 0.037 0.000 1.940 341 A HA -0.250 4.063 4.320 -0.011 0.000 0.219 341 A C 2.290 179.846 177.584 -0.047 0.000 1.176 341 A CA 1.957 53.981 52.037 -0.021 0.000 0.631 341 A CB -0.721 18.273 19.000 -0.010 0.000 0.814 341 A HN 0.361 nan 8.150 nan 0.000 0.446 342 K N -0.425 119.950 120.400 -0.041 0.000 2.228 342 K HA 0.220 4.533 4.320 -0.011 0.000 0.202 342 K C 0.765 177.318 176.600 -0.077 0.000 1.051 342 K CA 0.566 56.825 56.287 -0.047 0.000 0.960 342 K CB -0.206 32.278 32.500 -0.027 0.000 0.743 342 K HN 0.400 nan 8.250 nan 0.000 0.458 343 A N 1.851 124.600 122.820 -0.118 0.000 2.491 343 A HA 0.032 4.345 4.320 -0.011 0.000 0.261 343 A C -0.660 176.775 177.584 -0.248 0.000 1.101 343 A CA 0.227 52.139 52.037 -0.208 0.000 0.772 343 A CB 0.219 18.945 19.000 -0.458 0.000 1.043 343 A HN 0.327 nan 8.150 nan 0.000 0.501 344 D N 3.359 123.643 120.400 -0.193 0.000 2.621 344 D HA 0.296 4.929 4.640 -0.011 0.000 0.274 344 D C -2.615 173.558 176.300 -0.212 0.000 1.215 344 D CA -1.211 52.677 54.000 -0.186 0.000 0.810 344 D CB 0.815 41.545 40.800 -0.118 0.000 1.248 344 D HN 0.339 nan 8.370 nan 0.000 0.517 345 P HA 0.152 nan 4.420 nan 0.000 0.271 345 P C -0.547 176.514 177.300 -0.399 0.000 1.220 345 P CA -0.161 62.624 63.100 -0.525 0.000 0.768 345 P CB 0.852 31.801 31.700 -1.251 0.000 0.848 346 K N 2.162 122.424 120.400 -0.230 0.000 2.267 346 K HA 0.496 4.810 4.320 -0.011 0.000 0.282 346 K C 0.835 177.462 176.600 0.046 0.000 1.078 346 K CA -0.394 55.855 56.287 -0.063 0.000 0.903 346 K CB 1.226 33.711 32.500 -0.025 0.000 1.111 346 K HN 0.579 nan 8.250 nan 0.000 0.475 347 G N 2.582 111.496 108.800 0.191 0.000 2.971 347 G HA2 0.710 4.663 3.960 -0.011 0.000 0.235 347 G HA3 0.710 4.663 3.960 -0.011 0.000 0.235 347 G C -0.532 174.494 174.900 0.210 0.000 1.351 347 G CA -0.852 44.459 45.100 0.353 0.000 1.039 347 G HN 0.626 nan 8.290 nan 0.000 0.563 348 I N -1.835 118.855 120.570 0.199 0.000 2.730 348 I HA 0.608 4.771 4.170 -0.011 0.000 0.298 348 I C 0.245 176.544 176.117 0.304 0.000 1.089 348 I CA -0.959 60.468 61.300 0.212 0.000 1.041 348 I CB 2.226 40.356 38.000 0.216 0.000 1.235 348 I HN 0.597 nan 8.210 nan 0.000 0.423 349 T N -0.534 114.165 114.554 0.243 0.000 2.868 349 T HA 0.171 4.514 4.350 -0.011 0.000 0.292 349 T C 0.839 175.622 174.700 0.138 0.000 1.028 349 T CA -0.054 62.184 62.100 0.230 0.000 1.059 349 T CB 1.679 70.619 68.868 0.119 0.000 0.991 349 T HN 0.914 nan 8.240 nan 0.000 0.531 350 E N 0.285 120.377 120.200 -0.181 0.000 2.097 350 E HA -0.224 4.119 4.350 -0.011 0.000 0.196 350 E C 1.868 178.306 176.600 -0.270 0.000 1.000 350 E CA 1.323 57.273 56.400 -0.751 0.000 0.804 350 E CB 0.036 29.265 29.700 -0.785 0.000 0.740 350 E HN 0.685 nan 8.360 nan 0.000 0.454 351 E N 0.541 120.666 120.200 -0.126 0.000 2.051 351 E HA -0.217 4.126 4.350 -0.011 0.000 0.192 351 E C 2.013 178.599 176.600 -0.024 0.000 0.991 351 E CA 1.585 57.944 56.400 -0.068 0.000 0.799 351 E CB -0.293 29.383 29.700 -0.040 0.000 0.748 351 E HN 0.604 nan 8.360 nan 0.000 0.449 352 E N -0.022 120.194 120.200 0.028 0.000 2.072 352 E HA -0.228 4.115 4.350 -0.011 0.000 0.191 352 E C 2.179 178.835 176.600 0.092 0.000 0.985 352 E CA 0.937 57.372 56.400 0.059 0.000 0.801 352 E CB -0.750 29.000 29.700 0.083 0.000 0.750 352 E HN 0.207 nan 8.360 nan 0.000 0.452 353 Y N 2.079 122.384 120.300 0.007 0.000 2.114 353 Y HA -0.212 4.331 4.550 -0.012 0.000 0.282 353 Y C 2.081 177.971 175.900 -0.016 0.000 1.165 353 Y CA 1.649 59.769 58.100 0.033 0.000 1.148 353 Y CB -0.369 38.161 38.460 0.116 0.000 0.972 353 Y HN -0.003 nan 8.280 nan 0.000 0.504 354 L N -0.600 120.526 121.223 -0.161 0.000 2.131 354 L HA -0.169 4.164 4.340 -0.011 0.000 0.210 354 L C 1.262 178.023 176.870 -0.181 0.000 1.092 354 L CA 1.114 55.814 54.840 -0.232 0.000 0.759 354 L CB -0.903 41.068 42.059 -0.147 0.000 0.903 354 L HN 0.168 nan 8.230 nan 0.000 0.435 364 S N -0.383 115.291 115.700 -0.044 0.000 2.593 364 S HA 0.510 4.973 4.470 -0.011 0.000 0.269 364 S C 0.707 175.274 174.600 -0.055 0.000 1.334 364 S CA -0.315 57.852 58.200 -0.055 0.000 1.015 364 S CB 1.492 64.659 63.200 -0.056 0.000 0.912 364 S HN 0.918 nan 8.310 nan 0.000 0.541 365 V N 0.581 120.454 119.914 -0.067 0.000 2.607 365 V HA 0.439 4.552 4.120 -0.011 0.000 0.289 365 V C 0.178 176.242 176.094 -0.049 0.000 1.053 365 V CA -0.744 61.520 62.300 -0.060 0.000 0.996 365 V CB 0.822 32.600 31.823 -0.074 0.000 0.995 365 V HN 1.071 nan 8.190 nan 0.000 0.476 366 E N 4.480 124.661 120.200 -0.031 0.000 2.384 366 E HA 0.182 4.525 4.350 -0.011 0.000 0.266 366 E C -0.436 176.165 176.600 0.002 0.000 1.012 366 E CA -0.546 55.847 56.400 -0.010 0.000 0.901 366 E CB 0.508 30.208 29.700 0.001 0.000 0.967 366 E HN 0.980 nan 8.360 nan 0.000 0.435 367 c N 6.309 124.926 118.600 0.028 0.000 2.644 367 c HA 0.224 4.788 4.570 -0.011 0.000 0.417 367 c C -1.972 172.192 174.090 0.123 0.000 1.304 367 c CA -1.278 55.106 56.329 0.093 0.000 2.035 367 c CB -0.498 42.101 42.510 0.148 0.000 2.673 367 c HN 0.708 nan 8.230 nan 0.000 0.602 368 P HA 0.059 nan 4.420 nan 0.000 0.266 368 P C 0.009 177.396 177.300 0.145 0.000 1.195 368 P CA 0.431 63.520 63.100 -0.017 0.000 0.768 368 P CB 0.234 31.641 31.700 -0.488 0.000 0.838 369 H N 2.857 121.976 119.070 0.081 0.000 2.771 369 H HA 0.133 4.682 4.556 -0.011 0.000 0.364 369 H C 0.021 175.494 175.328 0.242 0.000 1.133 369 H CA -0.333 55.794 56.048 0.132 0.000 1.423 369 H CB 0.268 30.073 29.762 0.072 0.000 1.425 369 H HN 0.182 nan 8.280 nan 0.000 0.606 370 I N 1.511 122.180 120.570 0.165 0.000 2.441 370 I HA 0.261 4.424 4.170 -0.011 0.000 0.287 370 I C 0.505 176.667 176.117 0.074 0.000 1.049 370 I CA -0.243 61.122 61.300 0.109 0.000 1.381 370 I CB 0.318 38.366 38.000 0.080 0.000 1.409 370 I HN 0.735 nan 8.210 nan 0.000 0.523 371 A N 6.804 129.653 122.820 0.048 0.000 2.402 371 A HA 0.539 4.853 4.320 -0.011 0.000 0.291 371 A C -0.592 177.037 177.584 0.075 0.000 1.051 371 A CA -0.546 51.534 52.037 0.071 0.000 0.716 371 A CB 1.128 20.161 19.000 0.055 0.000 1.223 371 A HN 0.372 nan 8.150 nan 0.000 0.425 372 V N 2.425 122.379 119.914 0.068 0.000 2.617 372 V HA 0.352 4.465 4.120 -0.011 0.000 0.304 372 V C 1.674 177.821 176.094 0.089 0.000 1.040 372 V CA 2.250 64.588 62.300 0.063 0.000 1.149 372 V CB 0.500 32.352 31.823 0.049 0.000 0.914 372 V HN 2.161 nan 8.190 nan 0.000 0.487 373 G N 3.534 112.401 108.800 0.111 0.000 2.179 373 G HA2 -0.237 3.716 3.960 -0.011 0.000 0.260 373 G HA3 -0.237 3.716 3.960 -0.011 0.000 0.260 373 G C 0.433 175.484 174.900 0.253 0.000 0.977 373 G CA 0.468 45.678 45.100 0.183 0.000 0.641 373 G HN 0.708 nan 8.290 nan 0.000 0.533 374 V N -1.912 118.109 119.914 0.178 0.000 3.054 374 V HA 0.494 4.607 4.120 -0.011 0.000 0.227 374 V C 0.631 176.894 176.094 0.281 0.000 1.252 374 V CA 1.014 63.430 62.300 0.194 0.000 1.279 374 V CB 0.818 32.716 31.823 0.124 0.000 1.118 374 V HN 0.497 nan 8.190 nan 0.000 0.504 375 W N 1.701 122.982 121.300 -0.032 0.000 3.036 375 W HA 0.461 5.117 4.660 -0.006 0.000 0.337 375 W C -1.216 175.260 176.519 -0.071 0.000 1.055 375 W CA -0.337 56.960 57.345 -0.080 0.000 1.248 375 W CB 1.910 31.278 29.460 -0.153 0.000 1.335 375 W HN 0.222 nan 8.180 nan 0.000 0.446 376 E N 3.829 123.612 120.200 -0.695 0.000 3.729 376 E HA 0.250 4.593 4.350 -0.011 0.000 0.195 376 E C -0.073 176.198 176.600 -0.549 0.000 1.005 376 E CA -0.246 55.906 56.400 -0.412 0.000 1.356 376 E CB 1.166 30.806 29.700 -0.100 0.000 1.138 376 E HN 0.287 nan 8.360 nan 0.000 0.450 377 A N 1.808 124.013 122.820 -1.024 0.000 2.341 377 A HA 0.219 4.533 4.320 -0.011 0.000 0.326 377 A C 0.039 177.428 177.584 -0.325 0.000 1.402 377 A CA -0.562 50.988 52.037 -0.811 0.000 0.957 377 A CB 0.218 18.334 19.000 -1.473 0.000 1.151 377 A HN 0.201 nan 8.150 nan 0.000 0.533 378 N N 1.558 120.184 118.700 -0.123 0.000 2.441 378 N HA -0.069 4.664 4.740 -0.011 0.000 0.251 378 N C 1.023 176.632 175.510 0.165 0.000 1.242 378 N CA 0.370 53.434 53.050 0.023 0.000 0.898 378 N CB 0.819 39.305 38.487 -0.002 0.000 1.100 378 N HN 0.836 nan 8.380 nan 0.000 0.443 379 E N 2.323 122.626 120.200 0.173 0.000 2.150 379 E HA -0.103 4.240 4.350 -0.011 0.000 0.193 379 E C -0.261 176.380 176.600 0.069 0.000 0.985 379 E CA 0.924 57.414 56.400 0.149 0.000 0.814 379 E CB 0.229 29.983 29.700 0.091 0.000 0.752 379 E HN 0.445 nan 8.360 nan 0.000 0.466 380 K N 1.311 121.756 120.400 0.075 0.000 2.379 380 K HA 0.197 4.511 4.320 -0.011 0.000 0.284 380 K C -0.414 176.267 176.600 0.136 0.000 1.044 380 K CA -0.054 56.285 56.287 0.086 0.000 0.974 380 K CB 0.971 33.530 32.500 0.098 0.000 0.962 380 K HN 0.126 nan 8.250 nan 0.000 0.474 381 L N 4.904 126.128 121.223 0.002 0.000 2.344 381 L HA 0.458 4.791 4.340 -0.011 0.000 0.272 381 L C -1.974 174.560 176.870 -0.559 0.000 1.035 381 L CA -2.598 52.107 54.840 -0.226 0.000 0.807 381 L CB 1.053 42.977 42.059 -0.224 0.000 1.237 381 L HN 0.432 nan 8.230 nan 0.000 0.442 382 P HA 0.052 nan 4.420 nan 0.000 0.270 382 P C -0.648 176.402 177.300 -0.417 0.000 1.223 382 P CA -0.275 62.113 63.100 -1.187 0.000 0.785 382 P CB 0.549 31.705 31.700 -0.908 0.000 0.923 383 E N 0.364 120.419 120.200 -0.243 0.000 2.392 383 E HA 0.089 4.432 4.350 -0.011 0.000 0.256 383 E C 0.019 176.601 176.600 -0.031 0.000 1.145 383 E CA 0.177 56.518 56.400 -0.098 0.000 0.929 383 E CB 0.048 29.709 29.700 -0.065 0.000 0.998 383 E HN 0.348 nan 8.360 nan 0.000 0.442 384 T N 3.920 118.461 114.554 -0.021 0.000 2.817 384 T HA 0.132 4.475 4.350 -0.011 0.000 0.295 384 T C -2.213 172.457 174.700 -0.051 0.000 0.958 384 T CA -0.927 61.159 62.100 -0.024 0.000 1.157 384 T CB 0.130 69.005 68.868 0.012 0.000 0.898 384 T HN 0.127 nan 8.240 nan 0.000 0.536 385 P HA 0.092 nan 4.420 nan 0.000 0.264 385 P C -0.491 176.841 177.300 0.053 0.000 1.193 385 P CA -0.076 62.961 63.100 -0.105 0.000 0.763 385 P CB 0.383 31.924 31.700 -0.265 0.000 0.810 386 D N 2.658 123.079 120.400 0.034 0.000 2.472 386 D HA 0.108 4.741 4.640 -0.011 0.000 0.234 386 D C 1.046 177.379 176.300 0.054 0.000 1.088 386 D CA -0.511 53.522 54.000 0.056 0.000 0.882 386 D CB 0.217 41.037 40.800 0.034 0.000 1.037 386 D HN 0.143 nan 8.370 nan 0.000 0.520 387 R N 1.899 122.431 120.500 0.053 0.000 2.127 387 R HA -0.107 4.226 4.340 -0.011 0.000 0.238 387 R C 1.287 177.610 176.300 0.038 0.000 1.134 387 R CA 1.306 57.426 56.100 0.033 0.000 0.975 387 R CB 0.311 30.616 30.300 0.008 0.000 0.865 387 R HN 0.244 nan 8.270 nan 0.000 0.447 388 S N 0.385 116.111 115.700 0.044 0.000 2.377 388 S HA -0.091 4.372 4.470 -0.011 0.000 0.223 388 S C 1.643 176.276 174.600 0.055 0.000 1.030 388 S CA 1.042 59.268 58.200 0.043 0.000 0.970 388 S CB -0.065 63.160 63.200 0.041 0.000 0.830 388 S HN 0.360 nan 8.310 nan 0.000 0.473 389 K N 0.786 121.228 120.400 0.069 0.000 2.002 389 K HA -0.135 4.178 4.320 -0.011 0.000 0.209 389 K C 2.107 178.788 176.600 0.136 0.000 1.048 389 K CA 1.736 58.088 56.287 0.109 0.000 0.930 389 K CB -0.399 32.165 32.500 0.105 0.000 0.714 389 K HN 0.364 nan 8.250 nan 0.000 0.438 390 c N 0.543 119.211 118.600 0.114 0.000 2.440 390 c HA 0.019 4.582 4.570 -0.011 0.000 0.278 390 c C 2.865 176.977 174.090 0.037 0.000 1.295 390 c CA 0.677 57.063 56.329 0.094 0.000 1.738 390 c CB -0.949 41.607 42.510 0.076 0.000 1.987 390 c HN 0.648 nan 8.230 nan 0.000 0.492 391 A N -0.874 121.965 122.820 0.032 0.000 2.019 391 A HA -0.199 4.114 4.320 -0.011 0.000 0.219 391 A C 2.090 179.676 177.584 0.005 0.000 1.164 391 A CA 1.918 53.964 52.037 0.015 0.000 0.644 391 A CB -1.012 18.001 19.000 0.020 0.000 0.805 391 A HN 0.671 nan 8.150 nan 0.000 0.449 392 c N -0.718 117.892 118.600 0.016 0.000 2.411 392 c HA -0.108 4.456 4.570 -0.011 0.000 0.279 392 c C 2.607 176.673 174.090 -0.040 0.000 1.288 392 c CA 1.098 57.428 56.329 0.002 0.000 1.764 392 c CB -1.476 41.053 42.510 0.032 0.000 1.974 392 c HN 0.648 nan 8.230 nan 0.000 0.498 393 L N 0.466 121.653 121.223 -0.061 0.000 2.046 393 L HA -0.149 4.184 4.340 -0.011 0.000 0.208 393 L C 2.280 179.079 176.870 -0.118 0.000 1.077 393 L CA 1.502 56.265 54.840 -0.129 0.000 0.747 393 L CB -0.831 41.128 42.059 -0.167 0.000 0.896 393 L HN 0.294 nan 8.230 nan 0.000 0.432 394 D N 0.107 120.460 120.400 -0.077 0.000 2.182 394 D HA -0.188 4.445 4.640 -0.011 0.000 0.201 394 D C 2.052 178.316 176.300 -0.061 0.000 0.986 394 D CA 1.312 55.275 54.000 -0.060 0.000 0.847 394 D CB -0.034 40.754 40.800 -0.020 0.000 0.942 394 D HN 0.541 nan 8.370 nan 0.000 0.467 395 E N 0.044 120.211 120.200 -0.055 0.000 2.140 395 E HA 0.032 4.375 4.350 -0.011 0.000 0.191 395 E C 2.308 178.861 176.600 -0.078 0.000 0.973 395 E CA 0.429 56.801 56.400 -0.048 0.000 0.829 395 E CB 0.099 29.784 29.700 -0.024 0.000 0.781 395 E HN 0.426 nan 8.360 nan 0.000 0.466 396 I N -1.461 119.053 120.570 -0.092 0.000 3.854 396 I HA 0.177 4.340 4.170 -0.011 0.000 0.312 396 I C 0.716 176.744 176.117 -0.149 0.000 1.273 396 I CA -0.254 60.987 61.300 -0.098 0.000 1.298 396 I CB 0.235 38.196 38.000 -0.065 0.000 1.071 396 I HN -0.142 nan 8.210 nan 0.000 0.428 397 L N 3.875 124.983 121.223 -0.192 0.000 2.410 397 L HA 0.192 4.525 4.340 -0.011 0.000 0.273 397 L C -1.037 175.611 176.870 -0.369 0.000 1.152 397 L CA -1.236 53.458 54.840 -0.243 0.000 0.855 397 L CB 0.547 42.454 42.059 -0.254 0.000 1.129 397 L HN -0.019 nan 8.230 nan 0.000 0.463 398 P HA -0.081 nan 4.420 nan 0.000 0.218 398 P C 0.104 176.866 177.300 -0.897 0.000 1.149 398 P CA 0.768 63.443 63.100 -0.707 0.000 0.817 398 P CB 0.209 31.668 31.700 -0.403 0.000 0.785 399 c N 1.479 119.728 118.600 -0.585 0.000 2.369 399 c HA 0.510 5.073 4.570 -0.011 0.000 0.322 399 c C 0.210 174.006 174.090 -0.491 0.000 1.258 399 c CA -0.570 55.446 56.329 -0.521 0.000 1.487 399 c CB 1.497 43.796 42.510 -0.351 0.000 2.165 399 c HN 0.175 nan 8.230 nan 0.000 0.483 400 E N 1.692 121.490 120.200 -0.670 0.000 2.336 400 E HA 0.585 4.928 4.350 -0.011 0.000 0.267 400 E C -1.280 175.065 176.600 -0.424 0.000 0.906 400 E CA -0.681 55.355 56.400 -0.606 0.000 0.781 400 E CB 3.098 32.309 29.700 -0.815 0.000 1.261 400 E HN 0.666 nan 8.360 nan 0.000 0.436 401 I N 1.528 121.966 120.570 -0.220 0.000 2.406 401 I HA 0.186 4.349 4.170 -0.011 0.000 0.290 401 I C -0.357 175.764 176.117 0.007 0.000 0.999 401 I CA -0.974 60.276 61.300 -0.083 0.000 1.124 401 I CB 1.332 39.232 38.000 -0.167 0.000 1.289 401 I HN 0.353 nan 8.210 nan 0.000 0.441 402 V N 5.306 125.290 119.914 0.118 0.000 2.775 402 V HA 0.431 4.544 4.120 -0.011 0.000 0.299 402 V C -2.024 173.975 176.094 -0.159 0.000 1.062 402 V CA -0.864 61.419 62.300 -0.029 0.000 1.063 402 V CB 0.478 32.348 31.823 0.078 0.000 0.994 402 V HN 0.706 nan 8.190 nan 0.000 0.483 403 P HA 0.067 nan 4.420 nan 0.000 0.223 403 P C 0.222 177.393 177.300 -0.215 0.000 1.151 403 P CA 0.688 63.599 63.100 -0.315 0.000 0.787 403 P CB -0.084 31.333 31.700 -0.472 0.000 0.788 410 K N 0.107 120.407 120.400 -0.166 0.000 2.026 410 K HA -0.022 4.291 4.320 -0.011 0.000 0.208 410 K C 2.028 178.639 176.600 0.018 0.000 1.048 410 K CA 1.597 57.779 56.287 -0.174 0.000 0.929 410 K CB -0.453 32.032 32.500 -0.024 0.000 0.713 410 K HN 0.265 nan 8.250 nan 0.000 0.439 411 Y N 1.944 122.259 120.300 0.025 0.000 2.114 411 Y HA -0.106 4.437 4.550 -0.012 0.000 0.284 411 Y C 2.645 178.624 175.900 0.133 0.000 1.143 411 Y CA 0.707 58.846 58.100 0.064 0.000 1.135 411 Y CB -0.907 37.623 38.460 0.118 0.000 0.980 411 Y HN 0.214 nan 8.280 nan 0.000 0.499 412 E N 0.712 121.110 120.200 0.329 0.000 2.118 412 E HA -0.246 4.098 4.350 -0.011 0.000 0.195 412 E C 1.985 178.701 176.600 0.193 0.000 0.992 412 E CA 1.393 57.968 56.400 0.292 0.000 0.804 412 E CB 0.096 29.895 29.700 0.165 0.000 0.741 412 E HN 0.451 nan 8.360 nan 0.000 0.458 413 E N -0.729 119.497 120.200 0.043 0.000 2.107 413 E HA -0.138 4.205 4.350 -0.011 0.000 0.191 413 E C 1.723 178.321 176.600 -0.004 0.000 0.982 413 E CA 0.906 57.272 56.400 -0.057 0.000 0.809 413 E CB -0.301 29.250 29.700 -0.248 0.000 0.756 413 E HN 0.270 nan 8.360 nan 0.000 0.459 414 Y N -0.891 119.461 120.300 0.086 0.000 2.373 414 Y HA -0.039 4.502 4.550 -0.016 0.000 0.293 414 Y C 1.730 177.635 175.900 0.008 0.000 1.129 414 Y CA 0.592 58.711 58.100 0.031 0.000 1.226 414 Y CB -0.419 37.998 38.460 -0.071 0.000 1.000 414 Y HN 0.092 nan 8.280 nan 0.000 0.549 415 F N -0.434 119.658 119.950 0.236 0.000 2.084 415 F HA -0.202 4.315 4.527 -0.017 0.000 0.296 415 F C 2.558 178.424 175.800 0.110 0.000 1.111 415 F CA 1.519 59.599 58.000 0.133 0.000 1.224 415 F CB -1.113 37.939 39.000 0.086 0.000 0.991 415 F HN -0.173 nan 8.300 nan 0.000 0.471 416 S N -0.638 115.245 115.700 0.305 0.000 2.378 416 S HA -0.327 4.136 4.470 -0.011 0.000 0.229 416 S C 1.883 176.599 174.600 0.194 0.000 1.052 416 S CA 1.975 60.292 58.200 0.196 0.000 1.084 416 S CB -0.911 62.380 63.200 0.152 0.000 0.950 416 S HN 0.509 nan 8.310 nan 0.000 0.440 417 Y N 1.868 122.240 120.300 0.121 0.000 2.114 417 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 417 Y C 1.981 177.940 175.900 0.099 0.000 1.143 417 Y CA 1.394 59.559 58.100 0.108 0.000 1.135 417 Y CB -0.581 37.965 38.460 0.144 0.000 0.980 417 Y HN 0.146 nan 8.280 nan 0.000 0.499 418 L N -1.057 120.146 121.223 -0.032 0.000 2.056 418 L HA -0.248 4.085 4.340 -0.011 0.000 0.207 418 L C 2.438 179.250 176.870 -0.097 0.000 1.078 418 L CA 1.282 56.025 54.840 -0.163 0.000 0.749 418 L CB -0.740 41.325 42.059 0.008 0.000 0.901 418 L HN 0.325 nan 8.230 nan 0.000 0.433 419 c N -0.582 118.036 118.600 0.030 0.000 2.472 419 c HA -0.052 4.511 4.570 -0.011 0.000 0.278 419 c C 2.947 177.032 174.090 -0.008 0.000 1.447 419 c CA 0.849 57.203 56.329 0.041 0.000 1.773 419 c CB -1.135 41.436 42.510 0.102 0.000 1.793 419 c HN 0.650 nan 8.230 nan 0.000 0.544 420 S N -0.019 115.655 115.700 -0.044 0.000 2.528 420 S HA 0.056 4.519 4.470 -0.011 0.000 0.219 420 S C 1.539 176.085 174.600 -0.090 0.000 0.985 420 S CA 0.621 58.790 58.200 -0.051 0.000 0.914 420 S CB -0.083 63.099 63.200 -0.030 0.000 0.776 420 S HN 0.536 nan 8.310 nan 0.000 0.526 421 K N 1.105 121.417 120.400 -0.148 0.000 2.350 421 K HA 0.354 4.667 4.320 -0.011 0.000 0.196 421 K C 0.867 177.415 176.600 -0.088 0.000 1.084 421 K CA 0.694 56.894 56.287 -0.146 0.000 0.967 421 K CB 0.444 32.789 32.500 -0.259 0.000 0.950 421 K HN 0.505 nan 8.250 nan 0.000 0.512 422 V N -0.640 119.231 119.914 -0.072 0.000 3.126 422 V HA 0.480 4.594 4.120 -0.011 0.000 0.314 422 V C -0.819 175.267 176.094 -0.013 0.000 1.138 422 V CA -1.268 61.012 62.300 -0.034 0.000 1.034 422 V CB 2.135 33.943 31.823 -0.026 0.000 1.075 422 V HN -0.069 nan 8.190 nan 0.000 0.442 423 D N 0.947 121.346 120.400 -0.001 0.000 2.336 423 D HA 0.274 4.907 4.640 -0.011 0.000 0.249 423 D C 0.475 176.789 176.300 0.024 0.000 1.213 423 D CA -0.106 53.899 54.000 0.008 0.000 0.870 423 D CB 0.803 41.608 40.800 0.009 0.000 1.076 423 D HN 0.717 nan 8.370 nan 0.000 0.483 424 c N 2.794 121.410 118.600 0.027 0.000 2.625 424 c HA 0.078 4.641 4.570 -0.011 0.000 0.285 424 c C 2.338 176.449 174.090 0.034 0.000 1.279 424 c CA -0.285 56.071 56.329 0.044 0.000 1.698 424 c CB -1.492 41.051 42.510 0.055 0.000 1.821 424 c HN 0.618 nan 8.230 nan 0.000 0.600 425 S N 2.427 118.143 115.700 0.027 0.000 2.402 425 S HA -0.204 4.259 4.470 -0.011 0.000 0.233 425 S C 1.600 176.228 174.600 0.046 0.000 1.030 425 S CA 2.125 60.337 58.200 0.020 0.000 1.003 425 S CB -0.317 62.889 63.200 0.011 0.000 0.813 425 S HN 0.894 nan 8.310 nan 0.000 0.477 426 D N 1.634 122.085 120.400 0.085 0.000 2.371 426 D HA -0.070 4.563 4.640 -0.011 0.000 0.221 426 D C 1.256 177.662 176.300 0.177 0.000 0.986 426 D CA 0.386 54.472 54.000 0.144 0.000 0.899 426 D CB -0.535 40.409 40.800 0.240 0.000 0.902 426 D HN 0.687 nan 8.370 nan 0.000 0.530 427 I N -3.463 117.179 120.570 0.121 0.000 4.240 427 I HA 0.274 4.437 4.170 -0.011 0.000 0.331 427 I C 0.032 176.174 176.117 0.042 0.000 1.381 427 I CA -0.607 60.757 61.300 0.106 0.000 1.136 427 I CB 0.156 38.218 38.000 0.104 0.000 1.137 427 I HN -0.224 nan 8.210 nan 0.000 0.411 428 L N 2.804 124.044 121.223 0.028 0.000 2.371 428 L HA 0.688 5.021 4.340 -0.011 0.000 0.272 428 L C 0.245 177.164 176.870 0.082 0.000 1.124 428 L CA -0.423 54.420 54.840 0.004 0.000 0.816 428 L CB 1.253 43.296 42.059 -0.026 0.000 1.129 428 L HN 0.304 nan 8.230 nan 0.000 0.448 429 A N 2.950 125.849 122.820 0.131 0.000 2.353 429 A HA 0.486 4.799 4.320 -0.011 0.000 0.299 429 A C -0.934 176.829 177.584 0.299 0.000 1.089 429 A CA -0.585 51.667 52.037 0.358 0.000 0.736 429 A CB 0.994 20.365 19.000 0.619 0.000 1.195 429 A HN 0.648 nan 8.150 nan 0.000 0.447 430 N N 2.322 121.052 118.700 0.050 0.000 2.569 430 N HA 0.304 5.037 4.740 -0.011 0.000 0.254 430 N C 0.932 176.385 175.510 -0.095 0.000 1.004 430 N CA 0.334 53.352 53.050 -0.052 0.000 0.904 430 N CB 1.670 40.047 38.487 -0.184 0.000 1.165 430 N HN 0.661 nan 8.380 nan 0.000 0.513 431 G N 2.290 111.225 108.800 0.225 0.000 2.650 431 G HA2 -0.125 3.828 3.960 -0.011 0.000 0.214 431 G HA3 -0.125 3.828 3.960 -0.011 0.000 0.214 431 G C 1.258 176.177 174.900 0.032 0.000 1.136 431 G CA 0.500 45.705 45.100 0.175 0.000 0.789 431 G HN 0.499 nan 8.290 nan 0.000 0.536 432 K N 0.195 120.584 120.400 -0.017 0.000 2.044 432 K HA -0.032 4.281 4.320 -0.011 0.000 0.204 432 K C 2.620 179.161 176.600 -0.098 0.000 1.049 432 K CA 1.601 57.849 56.287 -0.064 0.000 0.945 432 K CB -0.133 32.309 32.500 -0.096 0.000 0.724 432 K HN 0.388 nan 8.250 nan 0.000 0.440 433 T N -2.686 111.781 114.554 -0.144 0.000 3.060 433 T HA 0.174 4.517 4.350 -0.011 0.000 0.249 433 T C 1.202 175.781 174.700 -0.201 0.000 1.079 433 T CA 0.296 62.306 62.100 -0.149 0.000 1.013 433 T CB 0.466 69.242 68.868 -0.153 0.000 0.975 433 T HN 0.317 nan 8.240 nan 0.000 0.518 434 G N 1.922 110.541 108.800 -0.302 0.000 2.273 434 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.280 434 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.280 434 G C -0.478 174.005 174.900 -0.696 0.000 1.047 434 G CA 0.071 44.917 45.100 -0.423 0.000 0.869 434 G HN 0.716 nan 8.290 nan 0.000 0.502 435 E N -0.536 119.146 120.200 -0.862 0.000 2.165 435 E HA 0.592 4.936 4.350 -0.011 0.000 0.266 435 E C -1.100 175.075 176.600 -0.708 0.000 0.889 435 E CA -0.825 55.221 56.400 -0.589 0.000 0.756 435 E CB 1.265 30.790 29.700 -0.292 0.000 1.131 435 E HN 0.351 nan 8.360 nan 0.000 0.411 436 Y N 0.641 120.927 120.300 -0.023 0.000 2.338 436 Y HA 0.418 4.963 4.550 -0.008 0.000 0.333 436 Y C 0.781 176.674 175.900 -0.011 0.000 0.968 436 Y CA -1.114 56.985 58.100 -0.001 0.000 1.123 436 Y CB 1.894 40.348 38.460 -0.010 0.000 1.165 436 Y HN 0.639 nan 8.280 nan 0.000 0.452 437 G N 1.073 109.949 108.800 0.126 0.000 2.594 437 G HA2 0.034 3.988 3.960 -0.011 0.000 0.243 437 G HA3 0.034 3.988 3.960 -0.011 0.000 0.243 437 G C 0.794 175.707 174.900 0.022 0.000 1.229 437 G CA -0.306 44.833 45.100 0.065 0.000 0.843 437 G HN 0.884 nan 8.290 nan 0.000 0.578 438 E N 0.177 120.332 120.200 -0.076 0.000 2.118 438 E HA -0.147 4.196 4.350 -0.011 0.000 0.195 438 E C 0.699 176.989 176.600 -0.517 0.000 0.992 438 E CA 1.093 57.293 56.400 -0.333 0.000 0.804 438 E CB -0.100 29.305 29.700 -0.490 0.000 0.741 438 E HN 0.475 nan 8.360 nan 0.000 0.458 439 F N -0.011 119.959 119.950 0.034 0.000 2.708 439 F HA 0.175 4.692 4.527 -0.016 0.000 0.300 439 F C 1.712 177.531 175.800 0.032 0.000 1.118 439 F CA 0.026 58.041 58.000 0.025 0.000 1.307 439 F CB 0.701 39.710 39.000 0.015 0.000 0.986 439 F HN -0.013 nan 8.300 nan 0.000 0.522 440 S N -0.947 114.839 115.700 0.142 0.000 2.515 440 S HA -0.154 4.309 4.470 -0.011 0.000 0.231 440 S C 1.450 176.116 174.600 0.110 0.000 0.987 440 S CA 1.069 59.351 58.200 0.137 0.000 0.936 440 S CB -0.396 62.907 63.200 0.173 0.000 0.766 440 S HN 0.517 nan 8.310 nan 0.000 0.528 441 D N 0.226 120.669 120.400 0.072 0.000 2.339 441 D HA 0.098 4.732 4.640 -0.011 0.000 0.217 441 D C 0.507 176.812 176.300 0.008 0.000 1.050 441 D CA -0.255 53.750 54.000 0.007 0.000 0.856 441 D CB -0.822 39.952 40.800 -0.042 0.000 0.922 441 D HN 0.346 nan 8.370 nan 0.000 0.518 442 c N 1.334 119.977 118.600 0.072 0.000 2.470 442 c HA 0.479 5.042 4.570 -0.011 0.000 0.350 442 c C 1.305 175.413 174.090 0.031 0.000 1.341 442 c CA -0.665 55.702 56.329 0.063 0.000 2.440 442 c CB 1.032 43.607 42.510 0.109 0.000 2.295 442 c HN 0.428 nan 8.230 nan 0.000 0.645 443 S N 0.335 116.039 115.700 0.008 0.000 2.600 443 S HA 0.121 4.584 4.470 -0.011 0.000 0.265 443 S C 0.888 175.471 174.600 -0.029 0.000 1.325 443 S CA -0.141 58.049 58.200 -0.018 0.000 1.002 443 S CB 0.616 63.783 63.200 -0.055 0.000 0.921 443 S HN 0.727 nan 8.310 nan 0.000 0.554 444 V N 1.502 121.388 119.914 -0.046 0.000 2.332 444 V HA -0.171 3.943 4.120 -0.011 0.000 0.248 444 V C 2.329 178.317 176.094 -0.178 0.000 1.055 444 V CA 2.607 64.890 62.300 -0.029 0.000 1.038 444 V CB -1.136 30.689 31.823 0.004 0.000 0.651 444 V HN 0.968 nan 8.190 nan 0.000 0.450 445 E N -0.378 119.666 120.200 -0.260 0.000 2.106 445 E HA -0.213 4.130 4.350 -0.011 0.000 0.192 445 E C 2.256 178.734 176.600 -0.203 0.000 0.984 445 E CA 1.379 57.598 56.400 -0.302 0.000 0.806 445 E CB -0.246 29.308 29.700 -0.243 0.000 0.750 445 E HN 0.707 nan 8.360 nan 0.000 0.458 446 Q N 0.426 120.146 119.800 -0.134 0.000 2.124 446 Q HA -0.136 4.197 4.340 -0.011 0.000 0.202 446 Q C 1.931 177.874 176.000 -0.095 0.000 0.977 446 Q CA 1.290 57.026 55.803 -0.110 0.000 0.850 446 Q CB -0.053 28.646 28.738 -0.064 0.000 0.901 446 Q HN 0.162 nan 8.270 nan 0.000 0.429 447 K N 0.384 120.768 120.400 -0.028 0.000 2.057 447 K HA -0.109 4.204 4.320 -0.011 0.000 0.206 447 K C 2.054 178.682 176.600 0.047 0.000 1.050 447 K CA 0.963 57.286 56.287 0.060 0.000 0.935 447 K CB -0.083 32.525 32.500 0.180 0.000 0.715 447 K HN 0.114 nan 8.250 nan 0.000 0.439 448 L N 0.761 121.941 121.223 -0.072 0.000 2.017 448 L HA -0.217 4.116 4.340 -0.011 0.000 0.208 448 L C 2.392 179.140 176.870 -0.202 0.000 1.073 448 L CA 1.232 55.917 54.840 -0.259 0.000 0.745 448 L CB -0.420 41.317 42.059 -0.537 0.000 0.894 448 L HN 0.110 nan 8.230 nan 0.000 0.432 449 S N 0.045 115.620 115.700 -0.209 0.000 2.370 449 S HA -0.207 4.256 4.470 -0.011 0.000 0.226 449 S C 1.846 176.334 174.600 -0.187 0.000 1.033 449 S CA 1.460 59.531 58.200 -0.216 0.000 1.011 449 S CB -0.463 62.597 63.200 -0.233 0.000 0.852 449 S HN 0.274 nan 8.310 nan 0.000 0.457 450 L N 2.082 123.201 121.223 -0.172 0.000 2.012 450 L HA -0.157 4.176 4.340 -0.011 0.000 0.210 450 L C 2.226 179.030 176.870 -0.110 0.000 1.073 450 L CA 1.836 56.569 54.840 -0.179 0.000 0.748 450 L CB -0.798 41.124 42.059 -0.228 0.000 0.891 450 L HN 0.161 nan 8.230 nan 0.000 0.431 451 Q N -0.729 119.031 119.800 -0.066 0.000 2.079 451 Q HA -0.153 4.180 4.340 -0.011 0.000 0.200 451 Q C 2.294 178.269 176.000 -0.041 0.000 0.974 451 Q CA 1.503 57.288 55.803 -0.029 0.000 0.840 451 Q CB -0.926 27.825 28.738 0.022 0.000 0.898 451 Q HN 0.473 nan 8.270 nan 0.000 0.430 452 L N 1.053 122.233 121.223 -0.072 0.000 2.013 452 L HA -0.170 4.163 4.340 -0.011 0.000 0.212 452 L C 2.142 179.000 176.870 -0.021 0.000 1.073 452 L CA 1.919 56.724 54.840 -0.059 0.000 0.753 452 L CB -0.871 41.114 42.059 -0.124 0.000 0.890 452 L HN 0.045 nan 8.230 nan 0.000 0.432 453 S N -0.835 114.826 115.700 -0.064 0.000 2.383 453 S HA -0.178 4.285 4.470 -0.011 0.000 0.227 453 S C 1.890 176.526 174.600 0.061 0.000 1.026 453 S CA 1.323 59.513 58.200 -0.017 0.000 0.981 453 S CB -0.206 62.931 63.200 -0.106 0.000 0.818 453 S HN 0.433 nan 8.310 nan 0.000 0.472 454 K N 0.730 121.135 120.400 0.009 0.000 2.057 454 K HA -0.034 4.279 4.320 -0.011 0.000 0.207 454 K C 2.036 178.655 176.600 0.032 0.000 1.049 454 K CA 0.932 57.228 56.287 0.015 0.000 0.931 454 K CB -0.330 32.166 32.500 -0.007 0.000 0.714 454 K HN 0.147 nan 8.250 nan 0.000 0.440 455 L N 0.446 121.689 121.223 0.033 0.000 2.042 455 L HA -0.208 4.125 4.340 -0.011 0.000 0.210 455 L C 2.116 179.035 176.870 0.082 0.000 1.076 455 L CA 1.682 56.544 54.840 0.036 0.000 0.749 455 L CB -0.713 41.358 42.059 0.021 0.000 0.893 455 L HN 0.205 nan 8.230 nan 0.000 0.432 456 Y N -0.642 119.659 120.300 0.001 0.000 2.128 456 Y HA -0.319 4.223 4.550 -0.014 0.000 0.284 456 Y C 2.627 178.540 175.900 0.021 0.000 1.154 456 Y CA 2.141 60.255 58.100 0.024 0.000 1.149 456 Y CB -0.753 37.729 38.460 0.037 0.000 0.976 456 Y HN 0.284 nan 8.280 nan 0.000 0.505 457 C N 0.562 119.877 119.300 0.024 0.000 2.435 457 C HA -0.094 4.359 4.460 -0.011 0.000 0.279 457 C C 2.706 177.647 174.990 -0.082 0.000 1.321 457 C CA 1.232 60.212 59.018 -0.063 0.000 1.752 457 C CB -1.010 26.748 27.740 0.030 0.000 1.959 457 C HN 0.556 nan 8.230 nan 0.000 0.500 458 K N 0.837 121.210 120.400 -0.044 0.000 2.057 458 K HA -0.089 4.224 4.320 -0.011 0.000 0.206 458 K C 1.792 178.357 176.600 -0.059 0.000 1.050 458 K CA 1.368 57.632 56.287 -0.039 0.000 0.935 458 K CB -0.192 32.295 32.500 -0.021 0.000 0.715 458 K HN 0.445 nan 8.250 nan 0.000 0.439 459 I N 0.075 120.601 120.570 -0.073 0.000 2.142 459 I HA -0.181 3.982 4.170 -0.011 0.000 0.240 459 I C 1.391 177.434 176.117 -0.123 0.000 1.078 459 I CA 1.432 62.684 61.300 -0.081 0.000 1.343 459 I CB -0.366 37.596 38.000 -0.064 0.000 1.046 459 I HN 0.559 nan 8.210 nan 0.000 0.405 460 G N 0.258 108.927 108.800 -0.219 0.000 2.160 460 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.244 460 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.244 460 G C 0.943 175.727 174.900 -0.194 0.000 1.022 460 G CA 0.447 45.417 45.100 -0.216 0.000 0.741 460 G HN 0.562 nan 8.290 nan 0.000 0.508 461 A N 0.105 122.790 122.820 -0.224 0.000 1.968 461 A HA 0.276 4.589 4.320 -0.011 0.000 0.217 461 A C 1.648 179.152 177.584 -0.134 0.000 1.169 461 A CA 1.702 53.661 52.037 -0.129 0.000 0.638 461 A CB -0.315 18.650 19.000 -0.058 0.000 0.812 461 A HN 1.849 nan 8.150 nan 0.000 0.446 462 N N -0.491 118.057 118.700 -0.252 0.000 2.740 462 N HA -0.166 4.567 4.740 -0.011 0.000 0.248 462 N C -0.410 175.078 175.510 -0.038 0.000 1.062 462 N CA 1.209 54.191 53.050 -0.112 0.000 0.704 462 N CB -0.918 37.528 38.487 -0.067 0.000 0.968 462 N HN 0.707 nan 8.380 nan 0.000 0.547 463 D N -1.197 119.187 120.400 -0.027 0.000 2.513 463 D HA 0.205 4.838 4.640 -0.011 0.000 0.222 463 D C 0.470 176.524 176.300 -0.410 0.000 1.210 463 D CA -0.125 53.790 54.000 -0.141 0.000 0.825 463 D CB 0.003 40.795 40.800 -0.013 0.000 1.037 463 D HN 0.441 nan 8.370 nan 0.000 0.506 464 R N -0.503 119.798 120.500 -0.332 0.000 4.000 464 R HA -0.203 4.130 4.340 -0.011 0.000 0.362 464 R C -0.720 175.319 176.300 -0.434 0.000 1.183 464 R CA 0.917 56.509 56.100 -0.846 0.000 1.011 464 R CB -2.987 26.575 30.300 -1.230 0.000 1.501 464 R HN 0.506 nan 8.270 nan 0.000 0.553 465 H N -0.282 118.828 119.070 0.067 0.000 2.820 465 H HA 0.262 4.811 4.556 -0.012 0.000 0.278 465 H C 0.283 175.728 175.328 0.195 0.000 1.142 465 H CA -0.778 55.328 56.048 0.096 0.000 1.346 465 H CB 0.655 30.462 29.762 0.074 0.000 1.438 465 H HN 0.134 nan 8.280 nan 0.000 0.473 466 c N 5.927 124.646 118.600 0.199 0.000 2.648 466 c HA 0.039 4.602 4.570 -0.011 0.000 0.419 466 c C -1.099 173.086 174.090 0.158 0.000 1.352 466 c CA -1.114 55.291 56.329 0.128 0.000 1.816 466 c CB 0.106 42.611 42.510 -0.010 0.000 2.598 466 c HN 0.711 nan 8.230 nan 0.000 0.598 467 P HA 0.237 nan 4.420 nan 0.000 0.228 467 P C -0.654 176.728 177.300 0.138 0.000 1.748 467 P CA 0.226 63.426 63.100 0.168 0.000 0.909 467 P CB -0.138 31.674 31.700 0.186 0.000 1.882 468 L N 0.821 122.080 121.223 0.060 0.000 2.676 468 L HA 0.352 4.685 4.340 -0.011 0.000 0.262 468 L C -1.077 175.768 176.870 -0.042 0.000 0.965 468 L CA -0.530 54.297 54.840 -0.021 0.000 0.920 468 L CB 1.127 43.123 42.059 -0.104 0.000 1.260 468 L HN -0.200 nan 8.230 nan 0.000 0.422 469 N N 4.206 122.887 118.700 -0.031 0.000 2.400 469 N HA 0.359 5.092 4.740 -0.011 0.000 0.267 469 N C -1.126 174.377 175.510 -0.012 0.000 1.208 469 N CA 0.227 53.270 53.050 -0.012 0.000 0.951 469 N CB 0.283 38.765 38.487 -0.009 0.000 1.227 469 N HN 0.493 nan 8.380 nan 0.000 0.488 470 D N 0.832 121.226 120.400 -0.010 0.000 2.769 470 D HA -0.002 4.631 4.640 -0.011 0.000 0.219 470 D C 0.355 176.672 176.300 0.029 0.000 1.245 470 D CA -0.473 53.532 54.000 0.007 0.000 0.801 470 D CB 1.186 41.950 40.800 -0.061 0.000 1.598 470 D HN 0.373 nan 8.370 nan 0.000 0.485 471 K N 2.393 122.825 120.400 0.054 0.000 2.147 471 K HA -0.135 4.178 4.320 -0.011 0.000 0.205 471 K C 0.563 177.215 176.600 0.086 0.000 1.049 471 K CA 1.117 57.443 56.287 0.065 0.000 0.936 471 K CB -0.057 32.480 32.500 0.061 0.000 0.722 471 K HN 0.119 nan 8.250 nan 0.000 0.446 472 N N 0.849 119.601 118.700 0.087 0.000 2.494 472 N HA 0.020 4.753 4.740 -0.011 0.000 0.182 472 N C -0.214 175.375 175.510 0.133 0.000 1.076 472 N CA 0.223 53.343 53.050 0.116 0.000 0.908 472 N CB 0.205 38.762 38.487 0.116 0.000 0.967 472 N HN -0.031 nan 8.380 nan 0.000 0.449 473 V N 1.804 121.761 119.914 0.072 0.000 2.546 473 V HA 0.237 4.350 4.120 -0.011 0.000 0.284 473 V C -0.533 175.667 176.094 0.177 0.000 1.050 473 V CA -0.418 61.906 62.300 0.041 0.000 0.981 473 V CB 0.215 32.002 31.823 -0.060 0.000 0.990 473 V HN 0.262 nan 8.190 nan 0.000 0.474 474 Y N 3.092 123.374 120.300 -0.031 0.000 2.597 474 Y HA 0.664 5.208 4.550 -0.010 0.000 0.340 474 Y C -1.172 174.721 175.900 -0.012 0.000 1.097 474 Y CA -2.369 55.734 58.100 0.006 0.000 1.037 474 Y CB 1.217 39.685 38.460 0.014 0.000 1.305 474 Y HN 0.468 nan 8.280 nan 0.000 0.463 475 F N 3.815 123.723 119.950 -0.071 0.000 2.445 475 F HA 0.354 4.874 4.527 -0.012 0.000 0.359 475 F C 0.170 175.920 175.800 -0.083 0.000 1.101 475 F CA -0.317 57.567 58.000 -0.193 0.000 1.177 475 F CB 0.433 39.337 39.000 -0.160 0.000 1.110 475 F HN 0.726 nan 8.300 nan 0.000 0.522 476 N N 6.556 124.757 118.700 -0.831 0.000 2.405 476 N HA 0.067 4.800 4.740 -0.011 0.000 0.260 476 N C 0.711 175.946 175.510 -0.458 0.000 1.152 476 N CA 0.172 52.940 53.050 -0.471 0.000 0.948 476 N CB 0.524 38.709 38.487 -0.505 0.000 1.111 476 N HN 0.865 nan 8.380 nan 0.000 0.485 477 L N 2.446 123.648 121.223 -0.036 0.000 2.141 477 L HA -0.073 4.260 4.340 -0.011 0.000 0.209 477 L C 2.037 178.919 176.870 0.020 0.000 1.094 477 L CA 0.879 55.774 54.840 0.092 0.000 0.763 477 L CB -0.251 41.893 42.059 0.142 0.000 0.908 477 L HN 0.659 nan 8.230 nan 0.000 0.437 478 E N 0.472 120.662 120.200 -0.017 0.000 2.209 478 E HA -0.262 4.081 4.350 -0.011 0.000 0.196 478 E C 2.150 178.715 176.600 -0.058 0.000 0.993 478 E CA 1.330 57.715 56.400 -0.024 0.000 0.819 478 E CB 0.053 29.742 29.700 -0.019 0.000 0.745 478 E HN 0.485 nan 8.360 nan 0.000 0.477 479 S N -0.013 115.603 115.700 -0.140 0.000 2.469 479 S HA -0.117 4.346 4.470 -0.011 0.000 0.238 479 S C 1.799 176.373 174.600 -0.042 0.000 0.998 479 S CA 0.855 58.965 58.200 -0.150 0.000 0.957 479 S CB -0.349 62.655 63.200 -0.327 0.000 0.764 479 S HN 0.386 nan 8.310 nan 0.000 0.514 480 L N 0.288 121.522 121.223 0.017 0.000 2.418 480 L HA 0.160 4.493 4.340 -0.011 0.000 0.218 480 L C 0.551 177.447 176.870 0.044 0.000 1.125 480 L CA 0.067 54.952 54.840 0.074 0.000 0.835 480 L CB -0.376 41.761 42.059 0.129 0.000 0.953 480 L HN 0.241 nan 8.230 nan 0.000 0.454 481 Q N 1.904 121.718 119.800 0.023 0.000 2.296 481 Q HA 0.298 4.631 4.340 -0.011 0.000 0.262 481 Q C -1.894 174.115 176.000 0.014 0.000 0.981 481 Q CA -1.323 54.491 55.803 0.019 0.000 0.905 481 Q CB 0.103 28.849 28.738 0.013 0.000 1.186 481 Q HN 0.096 nan 8.270 nan 0.000 0.399 489 c N 0.000 118.624 118.600 0.040 0.000 2.653 489 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 489 c CA 0.000 56.351 56.329 0.036 0.000 1.963 489 c CB 0.000 42.523 42.510 0.022 0.000 2.134 489 c HN 0.000 nan 8.230 nan 0.000 0.568