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 2w63_1_A DATA FIRST_RESID 29 DATA SEQUENCE SFEKTPAIKI VGNKFFDSES GEQFFIKGIA YQLQXXXXXX XXXXXXXETS 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 TEEEYLTAKX XXXXXSVEcP HIAVGVWEAN DATA SEQUENCE EKLPETPDRS KcACLDEILP cEIVPFXXXX GKYEEYFSYL cSKVDcSDIL DATA SEQUENCE ANGKTGEYGE FSDcSVEQKL SLQLSKLYCK IGANDRHcPL NDKNVYFNLE DATA SEQUENCE SLQPL 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 0.000 174.402 174.600 -0.331 0.000 1.055 29 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 29 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 30 F N 2.519 122.455 119.950 -0.023 0.000 2.639 30 F HA 0.370 4.899 4.527 0.003 0.000 0.300 30 F C 1.903 177.669 175.800 -0.057 0.000 1.109 30 F CA -0.173 57.798 58.000 -0.047 0.000 1.335 30 F CB 0.356 39.337 39.000 -0.032 0.000 1.014 30 F HN 0.754 nan 8.300 nan 0.000 0.537 31 E N 1.226 121.460 120.200 0.056 0.000 2.130 31 E HA -0.241 4.110 4.350 0.003 0.000 0.196 31 E C 1.602 178.214 176.600 0.019 0.000 0.998 31 E CA 1.410 57.831 56.400 0.036 0.000 0.806 31 E CB 0.106 29.812 29.700 0.010 0.000 0.738 31 E HN 0.396 nan 8.360 nan 0.000 0.459 32 K N -0.256 120.133 120.400 -0.017 0.000 2.486 32 K HA -0.029 4.293 4.320 0.003 0.000 0.194 32 K C 0.439 177.020 176.600 -0.030 0.000 1.033 32 K CA 1.089 57.361 56.287 -0.025 0.000 1.004 32 K CB 0.279 32.743 32.500 -0.059 0.000 0.798 32 K HN 0.115 nan 8.250 nan 0.000 0.495 33 T N -0.083 114.441 114.554 -0.049 0.000 3.317 33 T HA 0.302 4.653 4.350 0.003 0.000 0.361 33 T C -2.922 171.789 174.700 0.019 0.000 1.499 33 T CA -2.368 59.645 62.100 -0.145 0.000 1.529 33 T CB 1.124 69.626 68.868 -0.609 0.000 0.997 33 T HN -0.236 nan 8.240 nan 0.000 0.624 34 P HA 0.359 nan 4.420 nan 0.000 0.269 34 P C 0.322 177.687 177.300 0.109 0.000 1.209 34 P CA -0.249 62.905 63.100 0.089 0.000 0.776 34 P CB 0.325 32.072 31.700 0.077 0.000 0.876 35 A N 3.802 126.646 122.820 0.039 0.000 2.561 35 A HA 0.144 4.466 4.320 0.003 0.000 0.234 35 A C 0.307 177.846 177.584 -0.075 0.000 1.055 35 A CA 0.277 52.313 52.037 -0.001 0.000 0.756 35 A CB -0.641 18.340 19.000 -0.031 0.000 0.986 35 A HN 0.383 nan 8.150 nan 0.000 0.505 36 I N 2.225 122.664 120.570 -0.219 0.000 2.385 36 I HA 0.327 4.499 4.170 0.003 0.000 0.294 36 I C 0.638 176.679 176.117 -0.126 0.000 0.988 36 I CA -0.127 60.967 61.300 -0.344 0.000 1.265 36 I CB 1.120 38.585 38.000 -0.891 0.000 1.388 36 I HN 0.864 nan 8.210 nan 0.000 0.480 37 K N 5.838 126.245 120.400 0.012 0.000 2.306 37 K HA 0.791 5.113 4.320 0.003 0.000 0.236 37 K C -1.102 175.615 176.600 0.195 0.000 1.013 37 K CA -0.845 55.502 56.287 0.099 0.000 0.857 37 K CB 2.178 34.732 32.500 0.090 0.000 1.214 37 K HN 0.348 nan 8.250 nan 0.000 0.449 38 I N 1.731 122.401 120.570 0.166 0.000 2.377 38 I HA 0.269 4.440 4.170 0.003 0.000 0.293 38 I C -1.015 175.206 176.117 0.174 0.000 0.987 38 I CA -1.240 60.128 61.300 0.113 0.000 1.185 38 I CB 2.006 40.024 38.000 0.029 0.000 1.341 38 I HN 0.306 nan 8.210 nan 0.000 0.455 39 V N 5.830 125.918 119.914 0.290 0.000 2.483 39 V HA 0.637 4.759 4.120 0.003 0.000 0.297 39 V C 0.759 177.098 176.094 0.408 0.000 1.027 39 V CA -0.077 62.416 62.300 0.322 0.000 0.855 39 V CB 0.739 32.754 31.823 0.321 0.000 0.995 39 V HN 1.108 nan 8.190 nan 0.000 0.424 40 G N 5.549 114.512 108.800 0.272 0.000 2.629 40 G HA2 -0.351 3.611 3.960 0.003 0.000 0.313 40 G HA3 -0.351 3.611 3.960 0.003 0.000 0.313 40 G C 0.447 175.430 174.900 0.138 0.000 1.217 40 G CA 0.857 46.120 45.100 0.272 0.000 0.994 40 G HN 1.266 nan 8.290 nan 0.000 0.549 41 N N 1.147 119.924 118.700 0.129 0.000 2.320 41 N HA 0.339 5.081 4.740 0.003 0.000 0.237 41 N C 0.117 175.474 175.510 -0.256 0.000 1.129 41 N CA 0.350 53.365 53.050 -0.058 0.000 0.854 41 N CB 0.514 38.998 38.487 -0.006 0.000 1.083 41 N HN 0.785 nan 8.380 nan 0.000 0.504 42 K N -0.315 119.875 120.400 -0.349 0.000 2.477 42 K HA 0.413 4.735 4.320 0.003 0.000 0.255 42 K C -1.270 174.922 176.600 -0.680 0.000 0.952 42 K CA -0.712 55.201 56.287 -0.622 0.000 0.826 42 K CB 1.520 33.500 32.500 -0.866 0.000 1.331 42 K HN -0.143 nan 8.250 nan 0.000 0.437 43 F N 1.317 120.886 119.950 -0.635 0.000 2.399 43 F HA 0.500 5.028 4.527 0.002 0.000 0.334 43 F C -0.268 175.040 175.800 -0.820 0.000 1.097 43 F CA -0.267 57.439 58.000 -0.490 0.000 1.076 43 F CB 0.680 39.488 39.000 -0.320 0.000 1.162 43 F HN 0.266 nan 8.300 nan 0.000 0.495 44 F N 0.596 120.602 119.950 0.092 0.000 2.578 44 F HA 0.215 4.744 4.527 0.004 0.000 0.311 44 F C -0.178 175.611 175.800 -0.019 0.000 1.094 44 F CA -1.334 56.685 58.000 0.031 0.000 0.923 44 F CB 1.271 40.283 39.000 0.019 0.000 1.230 44 F HN 0.299 nan 8.300 nan 0.000 0.450 45 D N 1.270 121.774 120.400 0.174 0.000 2.358 45 D HA 0.008 4.650 4.640 0.003 0.000 0.258 45 D C 1.168 177.526 176.300 0.097 0.000 1.223 45 D CA 0.360 54.405 54.000 0.075 0.000 0.886 45 D CB 1.298 42.165 40.800 0.112 0.000 1.120 45 D HN 0.625 nan 8.370 nan 0.000 0.482 46 S N 2.777 118.508 115.700 0.052 0.000 2.469 46 S HA -0.166 4.306 4.470 0.003 0.000 0.238 46 S C 1.473 176.096 174.600 0.039 0.000 0.998 46 S CA 0.795 59.023 58.200 0.047 0.000 0.957 46 S CB 0.114 63.328 63.200 0.024 0.000 0.764 46 S HN 0.622 nan 8.310 nan 0.000 0.514 47 E N 1.202 121.429 120.200 0.046 0.000 2.079 47 E HA -0.023 4.329 4.350 0.003 0.000 0.191 47 E C 2.240 178.867 176.600 0.045 0.000 0.961 47 E CA 0.889 57.313 56.400 0.040 0.000 0.823 47 E CB 0.055 29.781 29.700 0.044 0.000 0.789 47 E HN 0.699 nan 8.360 nan 0.000 0.459 48 S N -1.222 114.515 115.700 0.062 0.000 2.458 48 S HA 0.128 4.600 4.470 0.003 0.000 0.223 48 S C 1.692 176.335 174.600 0.072 0.000 1.019 48 S CA 0.731 58.970 58.200 0.065 0.000 0.937 48 S CB 0.559 63.806 63.200 0.078 0.000 0.788 48 S HN 0.454 nan 8.310 nan 0.000 0.511 49 G N 0.942 109.797 108.800 0.091 0.000 2.184 49 G HA2 -0.212 3.749 3.960 0.003 0.000 0.264 49 G HA3 -0.212 3.749 3.960 0.003 0.000 0.264 49 G C -0.168 174.855 174.900 0.205 0.000 0.975 49 G CA 0.312 45.468 45.100 0.092 0.000 0.642 49 G HN 0.558 nan 8.290 nan 0.000 0.536 50 E N 0.471 120.801 120.200 0.216 0.000 2.366 50 E HA 0.277 4.629 4.350 0.003 0.000 0.266 50 E C 0.661 177.440 176.600 0.298 0.000 1.051 50 E CA -0.432 56.112 56.400 0.239 0.000 0.884 50 E CB 0.810 30.605 29.700 0.159 0.000 1.006 50 E HN 0.601 nan 8.360 nan 0.000 0.417 51 Q N 1.829 121.750 119.800 0.202 0.000 2.337 51 Q HA 0.054 4.396 4.340 0.003 0.000 0.270 51 Q C -1.113 174.786 176.000 -0.169 0.000 1.002 51 Q CA -0.071 55.603 55.803 -0.215 0.000 0.888 51 Q CB 0.329 28.845 28.738 -0.369 0.000 1.222 51 Q HN 0.371 nan 8.270 nan 0.000 0.400 52 F N 4.749 124.420 119.950 -0.465 0.000 2.405 52 F HA 0.417 4.946 4.527 0.003 0.000 0.355 52 F C -1.527 173.966 175.800 -0.512 0.000 1.121 52 F CA -0.669 57.108 58.000 -0.373 0.000 1.112 52 F CB 0.479 39.231 39.000 -0.413 0.000 1.126 52 F HN 0.461 nan 8.300 nan 0.000 0.481 53 F N 6.688 126.166 119.950 -0.788 0.000 2.436 53 F HA 0.458 4.986 4.527 0.001 0.000 0.340 53 F C -0.025 175.198 175.800 -0.961 0.000 1.113 53 F CA -0.822 56.823 58.000 -0.593 0.000 1.022 53 F CB 1.203 40.062 39.000 -0.236 0.000 1.128 53 F HN 0.208 nan 8.300 nan 0.000 0.466 54 I N 4.071 124.361 120.570 -0.466 0.000 2.517 54 I HA 0.102 4.274 4.170 0.003 0.000 0.285 54 I C -0.205 175.824 176.117 -0.146 0.000 1.106 54 I CA 0.184 61.236 61.300 -0.413 0.000 1.402 54 I CB 0.349 38.134 38.000 -0.359 0.000 1.399 54 I HN 0.467 nan 8.210 nan 0.000 0.535 55 K N 5.597 125.794 120.400 -0.338 0.000 2.478 55 K HA 0.505 4.827 4.320 0.003 0.000 0.236 55 K C -0.006 176.252 176.600 -0.570 0.000 1.021 55 K CA -0.310 55.642 56.287 -0.558 0.000 1.010 55 K CB 1.554 33.471 32.500 -0.972 0.000 1.331 55 K HN 0.791 nan 8.250 nan 0.000 0.470 56 G N 1.640 110.332 108.800 -0.179 0.000 2.685 56 G HA2 0.797 4.758 3.960 0.003 0.000 0.298 56 G HA3 0.797 4.758 3.960 0.003 0.000 0.298 56 G C -1.452 173.475 174.900 0.046 0.000 1.277 56 G CA -0.616 44.435 45.100 -0.081 0.000 0.986 56 G HN 0.464 nan 8.290 nan 0.000 0.487 57 I N -0.407 120.169 120.570 0.011 0.000 2.752 57 I HA 0.618 4.790 4.170 0.003 0.000 0.295 57 I C 0.095 176.257 176.117 0.075 0.000 1.219 57 I CA -1.019 60.302 61.300 0.035 0.000 1.030 57 I CB 2.021 40.042 38.000 0.035 0.000 1.259 57 I HN 0.768 nan 8.210 nan 0.000 0.423 58 A N 5.595 128.484 122.820 0.114 0.000 2.462 58 A HA 0.329 4.651 4.320 0.003 0.000 0.243 58 A C -1.439 176.290 177.584 0.242 0.000 1.076 58 A CA 0.321 52.481 52.037 0.206 0.000 0.773 58 A CB 0.096 19.291 19.000 0.325 0.000 1.010 58 A HN 0.683 nan 8.150 nan 0.000 0.493 59 Y N 1.300 121.691 120.300 0.152 0.000 2.400 59 Y HA 0.523 5.075 4.550 0.002 0.000 0.335 59 Y C -0.600 175.499 175.900 0.333 0.000 1.066 59 Y CA -0.299 57.889 58.100 0.147 0.000 1.285 59 Y CB 1.274 39.724 38.460 -0.017 0.000 1.103 59 Y HN 0.761 nan 8.280 nan 0.000 0.490 60 Q N 4.752 124.679 119.800 0.212 0.000 2.313 60 Q HA 0.425 4.767 4.340 0.003 0.000 0.255 60 Q C -2.459 173.602 176.000 0.101 0.000 0.944 60 Q CA -0.522 55.385 55.803 0.172 0.000 0.881 60 Q CB 1.457 30.380 28.738 0.308 0.000 1.375 60 Q HN 0.715 nan 8.270 nan 0.000 0.422 61 L N 2.705 123.837 121.223 -0.150 0.000 2.418 61 L HA 0.602 4.944 4.340 0.003 0.000 0.265 61 L C -0.349 176.433 176.870 -0.146 0.000 1.143 61 L CA 0.532 55.136 54.840 -0.394 0.000 0.809 61 L CB 1.428 43.156 42.059 -0.552 0.000 1.124 61 L HN 0.844 nan 8.230 nan 0.000 0.456 77 T N -1.713 112.718 114.554 -0.205 0.000 2.898 77 T HA 0.102 4.454 4.350 0.003 0.000 0.301 77 T C 1.662 176.180 174.700 -0.303 0.000 1.049 77 T CA 0.161 62.043 62.100 -0.364 0.000 1.095 77 T CB 1.605 69.942 68.868 -0.884 0.000 0.976 77 T HN 0.154 nan 8.240 nan 0.000 0.539 78 S N 1.253 116.838 115.700 -0.191 0.000 2.382 78 S HA -0.063 4.408 4.470 0.003 0.000 0.228 78 S C 0.760 175.360 174.600 -0.001 0.000 1.027 78 S CA 0.396 58.578 58.200 -0.030 0.000 0.991 78 S CB -1.105 62.151 63.200 0.095 0.000 0.823 78 S HN 0.886 nan 8.310 nan 0.000 0.469 79 Y N 0.457 120.783 120.300 0.043 0.000 2.374 79 Y HA 0.772 5.324 4.550 0.003 0.000 0.322 79 Y C -0.165 175.754 175.900 0.031 0.000 1.275 79 Y CA -2.038 56.086 58.100 0.039 0.000 1.307 79 Y CB 0.361 38.861 38.460 0.067 0.000 1.282 79 Y HN -0.000 nan 8.280 nan 0.000 0.509 80 I N 1.936 122.604 120.570 0.163 0.000 2.378 80 I HA 0.163 4.335 4.170 0.003 0.000 0.291 80 I C -0.879 175.361 176.117 0.206 0.000 0.992 80 I CA -0.671 60.676 61.300 0.079 0.000 1.154 80 I CB 1.480 39.472 38.000 -0.013 0.000 1.315 80 I HN 0.641 nan 8.210 nan 0.000 0.448 81 D N 5.582 126.109 120.400 0.212 0.000 2.485 81 D HA 0.348 4.989 4.640 0.003 0.000 0.221 81 D C 0.863 177.273 176.300 0.184 0.000 1.112 81 D CA -0.286 53.874 54.000 0.267 0.000 0.911 81 D CB 1.551 42.560 40.800 0.350 0.000 1.019 81 D HN 0.636 nan 8.370 nan 0.000 0.516 82 A N 4.019 126.937 122.820 0.163 0.000 2.019 82 A HA -0.085 4.237 4.320 0.003 0.000 0.219 82 A C 2.083 179.810 177.584 0.238 0.000 1.164 82 A CA 0.730 52.871 52.037 0.173 0.000 0.644 82 A CB -0.290 18.795 19.000 0.142 0.000 0.805 82 A HN 0.676 nan 8.150 nan 0.000 0.449 83 L N -1.307 120.080 121.223 0.273 0.000 2.478 83 L HA -0.014 4.328 4.340 0.003 0.000 0.223 83 L C 2.428 179.418 176.870 0.200 0.000 1.140 83 L CA 0.655 55.655 54.840 0.266 0.000 0.842 83 L CB -0.257 41.980 42.059 0.296 0.000 0.953 83 L HN 0.434 nan 8.230 nan 0.000 0.452 84 A N -1.538 121.347 122.820 0.107 0.000 2.275 84 A HA 0.011 4.333 4.320 0.003 0.000 0.212 84 A C 0.232 177.798 177.584 -0.030 0.000 1.201 84 A CA 0.175 52.145 52.037 -0.112 0.000 0.843 84 A CB -0.043 18.874 19.000 -0.139 0.000 0.873 84 A HN 0.196 nan 8.150 nan 0.000 0.492 85 D N -0.946 119.477 120.400 0.037 0.000 2.420 85 D HA 0.378 5.020 4.640 0.003 0.000 0.255 85 D C -2.183 174.152 176.300 0.058 0.000 1.185 85 D CA -1.971 52.053 54.000 0.040 0.000 0.904 85 D CB 1.529 42.357 40.800 0.047 0.000 1.102 85 D HN -0.120 nan 8.370 nan 0.000 0.534 86 P HA -0.220 nan 4.420 nan 0.000 0.216 86 P C 1.189 178.523 177.300 0.056 0.000 1.154 86 P CA 1.693 64.816 63.100 0.039 0.000 0.865 86 P CB 0.135 31.848 31.700 0.022 0.000 0.789 87 K N -0.663 119.770 120.400 0.055 0.000 2.280 87 K HA -0.089 4.232 4.320 0.003 0.000 0.202 87 K C 1.829 178.488 176.600 0.099 0.000 1.047 87 K CA 1.375 57.701 56.287 0.065 0.000 0.942 87 K CB -0.752 31.779 32.500 0.051 0.000 0.739 87 K HN 0.168 nan 8.250 nan 0.000 0.457 88 I N 1.938 122.578 120.570 0.117 0.000 2.270 88 I HA -0.223 3.949 4.170 0.003 0.000 0.239 88 I C 2.992 179.253 176.117 0.240 0.000 1.080 88 I CA 0.825 62.235 61.300 0.183 0.000 1.383 88 I CB -0.620 37.483 38.000 0.171 0.000 1.097 88 I HN 0.452 nan 8.210 nan 0.000 0.420 89 c N 1.280 120.005 118.600 0.209 0.000 2.425 89 c HA -0.068 4.504 4.570 0.003 0.000 0.277 89 c C 2.597 176.732 174.090 0.076 0.000 1.280 89 c CA 0.181 56.608 56.329 0.164 0.000 1.744 89 c CB -1.518 41.056 42.510 0.107 0.000 1.989 89 c HN 0.447 nan 8.230 nan 0.000 0.491 90 L N 0.640 121.907 121.223 0.074 0.000 2.201 90 L HA -0.059 4.283 4.340 0.003 0.000 0.212 90 L C 3.249 180.174 176.870 0.093 0.000 1.105 90 L CA 1.547 56.417 54.840 0.050 0.000 0.775 90 L CB -0.830 41.250 42.059 0.034 0.000 0.913 90 L HN 0.434 nan 8.230 nan 0.000 0.440 91 R N 0.432 121.022 120.500 0.149 0.000 2.075 91 R HA -0.163 4.179 4.340 0.003 0.000 0.232 91 R C 1.551 178.053 176.300 0.336 0.000 1.126 91 R CA 1.870 58.105 56.100 0.226 0.000 0.963 91 R CB -0.014 30.422 30.300 0.227 0.000 0.858 91 R HN 0.343 nan 8.270 nan 0.000 0.435 92 D N 0.156 120.722 120.400 0.276 0.000 2.240 92 D HA -0.027 4.615 4.640 0.003 0.000 0.206 92 D C 2.000 178.356 176.300 0.094 0.000 0.963 92 D CA 0.601 54.758 54.000 0.262 0.000 0.863 92 D CB 0.004 40.869 40.800 0.108 0.000 0.973 92 D HN 0.290 nan 8.370 nan 0.000 0.501 93 I N 1.623 122.177 120.570 -0.026 0.000 2.194 93 I HA -0.231 3.941 4.170 0.003 0.000 0.246 93 I C -0.655 175.435 176.117 -0.044 0.000 1.093 93 I CA 1.301 62.539 61.300 -0.103 0.000 1.355 93 I CB -1.243 36.685 38.000 -0.120 0.000 1.046 93 I HN -0.006 nan 8.210 nan 0.000 0.413 94 P HA -0.173 nan 4.420 nan 0.000 0.218 94 P C 1.482 178.690 177.300 -0.154 0.000 1.148 94 P CA 1.648 64.663 63.100 -0.142 0.000 0.822 94 P CB -0.064 31.483 31.700 -0.256 0.000 0.784 95 F N -1.489 118.517 119.950 0.095 0.000 2.187 95 F HA -0.019 4.510 4.527 0.003 0.000 0.295 95 F C 2.257 178.219 175.800 0.270 0.000 1.091 95 F CA 0.842 58.992 58.000 0.250 0.000 1.308 95 F CB -1.230 37.975 39.000 0.342 0.000 1.030 95 F HN -0.232 nan 8.300 nan 0.000 0.487 96 L N 0.180 121.539 121.223 0.226 0.000 2.042 96 L HA -0.261 4.080 4.340 0.003 0.000 0.210 96 L C 2.554 179.412 176.870 -0.020 0.000 1.076 96 L CA 1.507 56.349 54.840 0.003 0.000 0.749 96 L CB -0.640 41.277 42.059 -0.235 0.000 0.893 96 L HN 0.115 nan 8.230 nan 0.000 0.432 97 K N 0.213 120.598 120.400 -0.025 0.000 2.057 97 K HA -0.192 4.130 4.320 0.003 0.000 0.207 97 K C 2.209 178.805 176.600 -0.007 0.000 1.049 97 K CA 1.452 57.712 56.287 -0.047 0.000 0.931 97 K CB -0.048 32.413 32.500 -0.065 0.000 0.714 97 K HN 0.230 nan 8.250 nan 0.000 0.440 98 M N 0.694 120.333 119.600 0.065 0.000 2.149 98 M HA -0.183 4.299 4.480 0.003 0.000 0.261 98 M C 2.126 178.482 176.300 0.094 0.000 1.064 98 M CA 1.392 56.769 55.300 0.128 0.000 1.102 98 M CB -0.236 32.533 32.600 0.282 0.000 1.369 98 M HN 0.204 nan 8.290 nan 0.000 0.408 99 L N -0.462 120.776 121.223 0.025 0.000 2.275 99 L HA -0.080 4.262 4.340 0.003 0.000 0.215 99 L C 1.399 178.242 176.870 -0.045 0.000 1.119 99 L CA 0.861 55.610 54.840 -0.152 0.000 0.790 99 L CB -0.691 41.233 42.059 -0.225 0.000 0.919 99 L HN 0.654 nan 8.230 nan 0.000 0.443 100 G N 0.292 109.046 108.800 -0.078 0.000 2.137 100 G HA2 -0.240 3.722 3.960 0.003 0.000 0.237 100 G HA3 -0.240 3.722 3.960 0.003 0.000 0.237 100 G C 0.284 174.999 174.900 -0.309 0.000 1.002 100 G CA 0.195 45.212 45.100 -0.140 0.000 0.702 100 G HN 0.275 nan 8.290 nan 0.000 0.515 101 V N -1.289 118.439 119.914 -0.310 0.000 2.775 101 V HA 0.693 4.815 4.120 0.003 0.000 0.299 101 V C 0.959 176.886 176.094 -0.279 0.000 1.062 101 V CA 0.126 62.173 62.300 -0.421 0.000 1.063 101 V CB 1.649 33.291 31.823 -0.302 0.000 0.994 101 V HN 0.543 nan 8.190 nan 0.000 0.483 102 N N 0.968 119.508 118.700 -0.267 0.000 2.184 102 N HA 0.177 4.919 4.740 0.003 0.000 0.206 102 N C 0.032 175.568 175.510 0.044 0.000 1.151 102 N CA -0.020 52.986 53.050 -0.073 0.000 0.878 102 N CB 0.698 39.161 38.487 -0.040 0.000 1.014 102 N HN 0.754 nan 8.380 nan 0.000 0.512 103 T N 0.684 115.192 114.554 -0.077 0.000 2.956 103 T HA 0.485 4.836 4.350 0.003 0.000 0.312 103 T C -0.812 173.838 174.700 -0.084 0.000 1.151 103 T CA -0.670 61.406 62.100 -0.041 0.000 1.024 103 T CB 1.986 70.809 68.868 -0.076 0.000 1.140 103 T HN -0.022 nan 8.240 nan 0.000 0.473 104 L N 1.889 123.070 121.223 -0.071 0.000 2.334 104 L HA 0.682 5.024 4.340 0.003 0.000 0.273 104 L C 0.235 177.104 176.870 -0.001 0.000 1.013 104 L CA -1.134 53.679 54.840 -0.045 0.000 0.816 104 L CB 1.573 43.584 42.059 -0.079 0.000 1.278 104 L HN 0.315 nan 8.230 nan 0.000 0.431 105 R N 1.851 122.377 120.500 0.044 0.000 2.295 105 R HA 0.593 4.935 4.340 0.003 0.000 0.324 105 R C -1.566 174.727 176.300 -0.012 0.000 0.968 105 R CA -0.449 55.656 56.100 0.008 0.000 0.837 105 R CB 1.696 31.994 30.300 -0.003 0.000 1.133 105 R HN 0.414 nan 8.270 nan 0.000 0.450 106 V N 5.926 125.828 119.914 -0.021 0.000 2.555 106 V HA 0.288 4.410 4.120 0.003 0.000 0.302 106 V C -0.171 175.914 176.094 -0.015 0.000 1.038 106 V CA -0.478 61.867 62.300 0.075 0.000 0.887 106 V CB 1.700 33.604 31.823 0.135 0.000 0.991 106 V HN 0.770 nan 8.190 nan 0.000 0.434 107 Y N 2.304 122.678 120.300 0.123 0.000 2.509 107 Y HA 0.635 5.186 4.550 0.002 0.000 0.270 107 Y C 1.006 176.905 175.900 -0.001 0.000 1.103 107 Y CA 0.527 58.676 58.100 0.081 0.000 1.278 107 Y CB 0.609 39.114 38.460 0.074 0.000 1.087 107 Y HN 0.651 nan 8.280 nan 0.000 0.542 108 A N 0.717 123.605 122.820 0.114 0.000 2.465 108 A HA 0.649 4.971 4.320 0.003 0.000 0.292 108 A C -1.148 176.397 177.584 -0.064 0.000 1.041 108 A CA -0.601 51.350 52.037 -0.143 0.000 0.718 108 A CB 0.299 19.063 19.000 -0.393 0.000 1.266 108 A HN 0.244 nan 8.150 nan 0.000 0.403 109 I N -1.045 119.479 120.570 -0.078 0.000 2.797 109 I HA 0.763 4.935 4.170 0.003 0.000 0.307 109 I C -0.600 175.669 176.117 0.253 0.000 1.033 109 I CA -0.637 60.744 61.300 0.135 0.000 1.071 109 I CB 1.947 39.965 38.000 0.030 0.000 1.255 109 I HN 0.383 nan 8.210 nan 0.000 0.445 110 D N 5.297 125.996 120.400 0.499 0.000 2.396 110 D HA 0.347 4.989 4.640 0.003 0.000 0.225 110 D C -1.760 174.770 176.300 0.384 0.000 1.121 110 D CA -2.463 51.815 54.000 0.463 0.000 0.853 110 D CB 1.569 42.588 40.800 0.365 0.000 1.043 110 D HN 0.387 nan 8.370 nan 0.000 0.500 111 P HA -0.098 nan 4.420 nan 0.000 0.226 111 P C 1.105 178.537 177.300 0.220 0.000 1.153 111 P CA 0.802 64.047 63.100 0.242 0.000 0.777 111 P CB -0.050 31.735 31.700 0.141 0.000 0.794 112 T N -3.763 110.902 114.554 0.186 0.000 3.072 112 T HA 0.021 4.373 4.350 0.003 0.000 0.266 112 T C 0.894 175.661 174.700 0.112 0.000 1.127 112 T CA 0.398 62.577 62.100 0.133 0.000 1.107 112 T CB -0.316 68.614 68.868 0.104 0.000 0.910 112 T HN -0.006 nan 8.240 nan 0.000 0.513 113 K N 1.699 122.170 120.400 0.117 0.000 2.123 113 K HA 0.521 4.842 4.320 0.003 0.000 0.248 113 K C -0.077 176.470 176.600 -0.088 0.000 0.969 113 K CA -0.550 55.733 56.287 -0.007 0.000 0.882 113 K CB 1.777 34.226 32.500 -0.084 0.000 1.080 113 K HN 0.159 nan 8.250 nan 0.000 0.441 114 S N 0.230 115.870 115.700 -0.100 0.000 2.572 114 S HA 0.058 4.529 4.470 0.003 0.000 0.279 114 S C 0.053 174.482 174.600 -0.284 0.000 1.341 114 S CA 0.119 58.293 58.200 -0.043 0.000 1.043 114 S CB 0.127 63.340 63.200 0.022 0.000 0.887 114 S HN 0.603 nan 8.310 nan 0.000 0.516 115 H N 0.870 120.049 119.070 0.182 0.000 3.233 115 H HA 0.173 4.731 4.556 0.003 0.000 0.263 115 H C 0.882 176.198 175.328 -0.020 0.000 1.168 115 H CA 0.217 56.307 56.048 0.071 0.000 1.159 115 H CB 0.312 30.093 29.762 0.033 0.000 1.593 115 H HN 0.686 nan 8.280 nan 0.000 0.580 116 D N 0.850 121.414 120.400 0.274 0.000 2.144 116 D HA -0.147 4.494 4.640 0.003 0.000 0.199 116 D C 1.799 178.160 176.300 0.103 0.000 0.984 116 D CA 0.868 55.055 54.000 0.313 0.000 0.834 116 D CB -0.266 40.791 40.800 0.427 0.000 0.955 116 D HN 0.364 nan 8.370 nan 0.000 0.465 117 I N 0.366 120.969 120.570 0.055 0.000 2.127 117 I HA -0.310 3.861 4.170 0.003 0.000 0.241 117 I C 2.284 178.379 176.117 -0.037 0.000 1.075 117 I CA 1.133 62.436 61.300 0.005 0.000 1.334 117 I CB -0.277 37.727 38.000 0.006 0.000 1.040 117 I HN 0.152 nan 8.210 nan 0.000 0.405 118 c N 0.033 118.610 118.600 -0.039 0.000 2.446 118 c HA -0.122 4.449 4.570 0.003 0.000 0.277 118 c C 2.875 176.888 174.090 -0.128 0.000 1.275 118 c CA 0.492 56.787 56.329 -0.057 0.000 1.727 118 c CB -0.687 41.823 42.510 -0.000 0.000 2.010 118 c HN 0.483 nan 8.230 nan 0.000 0.486 119 M N 0.867 120.337 119.600 -0.216 0.000 2.117 119 M HA -0.104 4.378 4.480 0.003 0.000 0.262 119 M C 2.005 178.228 176.300 -0.129 0.000 1.065 119 M CA 1.544 56.653 55.300 -0.318 0.000 1.114 119 M CB -1.444 30.563 32.600 -0.989 0.000 1.361 119 M HN 0.506 nan 8.290 nan 0.000 0.408 120 E N 0.142 120.266 120.200 -0.126 0.000 2.106 120 E HA -0.093 4.259 4.350 0.003 0.000 0.192 120 E C 2.067 178.509 176.600 -0.264 0.000 0.984 120 E CA 1.216 57.428 56.400 -0.312 0.000 0.806 120 E CB -0.146 29.392 29.700 -0.270 0.000 0.750 120 E HN 0.500 nan 8.360 nan 0.000 0.458 121 A N 1.010 123.727 122.820 -0.172 0.000 1.969 121 A HA -0.109 4.213 4.320 0.003 0.000 0.218 121 A C 2.148 179.636 177.584 -0.161 0.000 1.169 121 A CA 0.837 52.785 52.037 -0.148 0.000 0.635 121 A CB -0.457 18.481 19.000 -0.103 0.000 0.810 121 A HN 0.112 nan 8.150 nan 0.000 0.445 122 L N -0.916 120.204 121.223 -0.171 0.000 2.027 122 L HA -0.146 4.196 4.340 0.003 0.000 0.206 122 L C 2.928 179.679 176.870 -0.198 0.000 1.074 122 L CA 1.512 56.241 54.840 -0.185 0.000 0.745 122 L CB -0.427 41.518 42.059 -0.191 0.000 0.898 122 L HN 0.482 nan 8.230 nan 0.000 0.433 123 S N -0.209 115.369 115.700 -0.203 0.000 2.370 123 S HA -0.213 4.259 4.470 0.003 0.000 0.226 123 S C 2.100 176.572 174.600 -0.213 0.000 1.033 123 S CA 1.270 59.340 58.200 -0.217 0.000 1.011 123 S CB -0.160 62.925 63.200 -0.191 0.000 0.852 123 S HN 0.437 nan 8.310 nan 0.000 0.457 124 A N 0.744 123.433 122.820 -0.218 0.000 2.070 124 A HA -0.023 4.299 4.320 0.003 0.000 0.220 124 A C 1.758 179.261 177.584 -0.134 0.000 1.159 124 A CA 1.345 53.279 52.037 -0.172 0.000 0.656 124 A CB -0.271 18.630 19.000 -0.164 0.000 0.800 124 A HN 0.547 nan 8.150 nan 0.000 0.453 125 E N -1.287 118.829 120.200 -0.140 0.000 2.465 125 E HA 0.256 4.608 4.350 0.003 0.000 0.195 125 E C 0.956 177.488 176.600 -0.112 0.000 1.028 125 E CA 0.480 56.808 56.400 -0.119 0.000 0.899 125 E CB -0.143 29.484 29.700 -0.121 0.000 1.032 125 E HN 0.722 nan 8.360 nan 0.000 0.468 126 G N 1.848 110.572 108.800 -0.127 0.000 2.176 126 G HA2 -0.311 3.650 3.960 0.003 0.000 0.252 126 G HA3 -0.311 3.650 3.960 0.003 0.000 0.252 126 G C 0.213 175.051 174.900 -0.104 0.000 1.024 126 G CA 0.487 45.527 45.100 -0.101 0.000 0.755 126 G HN 0.183 nan 8.290 nan 0.000 0.507 127 M N -0.542 118.942 119.600 -0.194 0.000 2.336 127 M HA 0.656 5.138 4.480 0.003 0.000 0.342 127 M C -0.126 176.011 176.300 -0.272 0.000 1.128 127 M CA -0.829 54.385 55.300 -0.145 0.000 1.016 127 M CB 1.395 33.900 32.600 -0.158 0.000 1.665 127 M HN 0.125 nan 8.290 nan 0.000 0.445 128 Y N 0.719 120.950 120.300 -0.116 0.000 2.568 128 Y HA 0.720 5.272 4.550 0.004 0.000 0.327 128 Y C -0.179 175.617 175.900 -0.172 0.000 1.163 128 Y CA -0.908 57.095 58.100 -0.161 0.000 1.219 128 Y CB 1.482 39.803 38.460 -0.231 0.000 1.308 128 Y HN 0.291 nan 8.280 nan 0.000 0.503 129 V N 2.942 122.839 119.914 -0.028 0.000 2.577 129 V HA 0.361 4.483 4.120 0.003 0.000 0.303 129 V C -0.702 175.309 176.094 -0.138 0.000 1.042 129 V CA -0.957 61.295 62.300 -0.079 0.000 0.872 129 V CB 1.699 33.472 31.823 -0.084 0.000 0.998 129 V HN 0.520 nan 8.190 nan 0.000 0.423 130 L N 5.343 126.489 121.223 -0.128 0.000 2.289 130 L HA 0.625 4.967 4.340 0.003 0.000 0.285 130 L C -0.792 176.068 176.870 -0.017 0.000 1.049 130 L CA -0.528 54.217 54.840 -0.159 0.000 0.804 130 L CB 1.602 43.593 42.059 -0.115 0.000 1.195 130 L HN 0.480 nan 8.230 nan 0.000 0.428 131 L N 2.938 124.172 121.223 0.018 0.000 2.438 131 L HA 0.459 4.800 4.340 0.003 0.000 0.270 131 L C -0.962 176.066 176.870 0.263 0.000 0.972 131 L CA -0.288 54.636 54.840 0.139 0.000 0.831 131 L CB 1.753 43.908 42.059 0.159 0.000 1.273 131 L HN 0.433 nan 8.230 nan 0.000 0.405 132 D N 4.059 124.603 120.400 0.239 0.000 2.414 132 D HA 0.205 4.846 4.640 0.003 0.000 0.242 132 D C 1.125 177.439 176.300 0.024 0.000 1.129 132 D CA 0.217 54.335 54.000 0.196 0.000 0.885 132 D CB 1.048 41.936 40.800 0.148 0.000 1.198 132 D HN 0.551 nan 8.370 nan 0.000 0.437 133 L N 0.878 122.005 121.223 -0.160 0.000 2.307 133 L HA 0.029 4.371 4.340 0.003 0.000 0.211 133 L C 1.203 177.854 176.870 -0.365 0.000 1.099 133 L CA 0.287 54.857 54.840 -0.450 0.000 0.816 133 L CB -0.267 41.175 42.059 -1.029 0.000 0.952 133 L HN 0.384 nan 8.230 nan 0.000 0.455 134 S N 0.305 115.893 115.700 -0.187 0.000 2.681 134 S HA 0.461 4.933 4.470 0.003 0.000 0.270 134 S C -0.291 174.319 174.600 0.017 0.000 1.209 134 S CA -0.725 57.528 58.200 0.088 0.000 0.988 134 S CB 1.551 64.901 63.200 0.250 0.000 1.006 134 S HN 0.291 nan 8.310 nan 0.000 0.558 135 E N -1.601 118.625 120.200 0.043 0.000 2.429 135 E HA 0.511 4.863 4.350 0.003 0.000 0.276 135 E C -2.880 173.765 176.600 0.075 0.000 0.953 135 E CA -2.013 54.362 56.400 -0.041 0.000 0.787 135 E CB 0.657 30.206 29.700 -0.252 0.000 1.307 135 E HN 0.218 nan 8.360 nan 0.000 0.458 136 P HA -0.127 nan 4.420 nan 0.000 0.217 136 P C 0.024 177.405 177.300 0.134 0.000 1.148 136 P CA 1.221 64.389 63.100 0.114 0.000 0.828 136 P CB 0.126 31.897 31.700 0.119 0.000 0.783 137 D N -1.431 119.069 120.400 0.167 0.000 2.348 137 D HA 0.106 4.748 4.640 0.003 0.000 0.211 137 D C 0.614 177.029 176.300 0.191 0.000 0.998 137 D CA 0.606 54.711 54.000 0.175 0.000 0.873 137 D CB 0.191 41.108 40.800 0.195 0.000 0.925 137 D HN 0.253 nan 8.370 nan 0.000 0.524 138 I N 0.914 121.590 120.570 0.175 0.000 2.641 138 I HA 0.159 4.331 4.170 0.003 0.000 0.275 138 I C -0.635 175.598 176.117 0.194 0.000 1.129 138 I CA -0.390 61.010 61.300 0.167 0.000 1.094 138 I CB 1.138 39.184 38.000 0.076 0.000 1.232 138 I HN -0.228 nan 8.210 nan 0.000 0.503 139 S N 4.334 120.153 115.700 0.198 0.000 2.596 139 S HA 0.650 5.122 4.470 0.003 0.000 0.270 139 S C -0.610 174.109 174.600 0.200 0.000 1.155 139 S CA -0.945 57.397 58.200 0.236 0.000 0.827 139 S CB 1.632 64.947 63.200 0.191 0.000 1.130 139 S HN 0.293 nan 8.310 nan 0.000 0.467 140 I N 2.784 123.489 120.570 0.225 0.000 2.587 140 I HA 0.121 4.293 4.170 0.003 0.000 0.284 140 I C 0.549 176.725 176.117 0.099 0.000 1.134 140 I CA -0.169 61.230 61.300 0.165 0.000 1.410 140 I CB 0.194 38.315 38.000 0.201 0.000 1.392 140 I HN 0.616 nan 8.210 nan 0.000 0.545 141 N N 7.084 125.808 118.700 0.040 0.000 2.405 141 N HA 0.032 4.774 4.740 0.003 0.000 0.260 141 N C 1.244 176.757 175.510 0.004 0.000 1.152 141 N CA -0.199 52.867 53.050 0.025 0.000 0.948 141 N CB 0.722 39.213 38.487 0.007 0.000 1.111 141 N HN 0.568 nan 8.380 nan 0.000 0.485 142 R N 2.855 123.366 120.500 0.019 0.000 2.152 142 R HA -0.022 4.320 4.340 0.003 0.000 0.232 142 R C 0.370 176.662 176.300 -0.014 0.000 1.117 142 R CA 1.000 57.092 56.100 -0.013 0.000 0.981 142 R CB 0.058 30.347 30.300 -0.019 0.000 0.870 142 R HN 0.389 nan 8.270 nan 0.000 0.451 143 E N 0.649 120.868 120.200 0.032 0.000 2.250 143 E HA -0.018 4.333 4.350 0.003 0.000 0.192 143 E C -0.047 176.641 176.600 0.146 0.000 0.986 143 E CA 0.531 56.989 56.400 0.097 0.000 0.849 143 E CB 0.087 29.824 29.700 0.062 0.000 0.797 143 E HN 0.274 nan 8.360 nan 0.000 0.482 144 N N 0.968 119.699 118.700 0.052 0.000 2.733 144 N HA 0.129 4.871 4.740 0.003 0.000 0.271 144 N C -2.837 172.597 175.510 -0.126 0.000 1.720 144 N CA -1.813 51.224 53.050 -0.021 0.000 0.803 144 N CB 0.875 39.340 38.487 -0.037 0.000 1.208 144 N HN -0.175 nan 8.380 nan 0.000 0.498 145 P HA 0.245 nan 4.420 nan 0.000 0.275 145 P C -0.803 175.984 177.300 -0.855 0.000 1.228 145 P CA -0.061 62.722 63.100 -0.528 0.000 0.786 145 P CB 1.176 32.475 31.700 -0.669 0.000 0.927 146 S N 1.710 117.064 115.700 -0.576 0.000 2.541 146 S HA 0.498 4.969 4.470 0.003 0.000 0.271 146 S C -1.715 172.965 174.600 0.132 0.000 1.133 146 S CA -0.843 57.205 58.200 -0.253 0.000 0.876 146 S CB 1.707 64.849 63.200 -0.096 0.000 1.105 146 S HN 0.688 nan 8.310 nan 0.000 0.470 147 W N 4.093 125.489 121.300 0.160 0.000 2.393 147 W HA 0.479 5.141 4.660 0.005 0.000 0.315 147 W C -1.686 174.846 176.519 0.021 0.000 1.009 147 W CA -0.495 56.901 57.345 0.085 0.000 1.313 147 W CB 1.071 30.596 29.460 0.109 0.000 1.269 147 W HN 1.058 nan 8.180 nan 0.000 0.420 148 D N 0.993 121.086 120.400 -0.513 0.000 2.636 148 D HA 0.293 4.935 4.640 0.003 0.000 0.275 148 D C 0.893 176.933 176.300 -0.434 0.000 1.130 148 D CA -0.577 53.203 54.000 -0.366 0.000 1.031 148 D CB 1.098 41.827 40.800 -0.119 0.000 1.451 148 D HN 0.033 nan 8.370 nan 0.000 0.505 149 V N -2.329 117.469 119.914 -0.192 0.000 2.490 149 V HA -0.202 3.919 4.120 0.003 0.000 0.250 149 V C 2.070 178.113 176.094 -0.085 0.000 1.061 149 V CA 1.921 64.155 62.300 -0.110 0.000 1.064 149 V CB -1.236 30.569 31.823 -0.031 0.000 0.670 149 V HN 0.753 nan 8.190 nan 0.000 0.461 150 H N 0.702 119.685 119.070 -0.145 0.000 2.333 150 H HA -0.016 4.542 4.556 0.003 0.000 0.302 150 H C 2.220 177.490 175.328 -0.096 0.000 1.075 150 H CA 2.372 58.364 56.048 -0.093 0.000 1.348 150 H CB 0.170 29.895 29.762 -0.061 0.000 1.393 150 H HN 0.478 nan 8.280 nan 0.000 0.509 151 I N 0.187 120.624 120.570 -0.222 0.000 2.315 151 I HA -0.237 3.935 4.170 0.003 0.000 0.248 151 I C 2.435 178.358 176.117 -0.323 0.000 1.117 151 I CA 0.632 61.780 61.300 -0.253 0.000 1.404 151 I CB -0.432 37.480 38.000 -0.148 0.000 1.071 151 I HN 0.167 nan 8.210 nan 0.000 0.419 152 F N 2.413 121.894 119.950 -0.781 0.000 2.171 152 F HA -0.166 4.363 4.527 0.003 0.000 0.300 152 F C 2.444 178.082 175.800 -0.270 0.000 1.090 152 F CA 1.494 59.110 58.000 -0.640 0.000 1.293 152 F CB -0.426 38.107 39.000 -0.778 0.000 1.013 152 F HN 0.035 nan 8.300 nan 0.000 0.486 153 E N 0.252 120.303 120.200 -0.249 0.000 2.110 153 E HA -0.238 4.114 4.350 0.003 0.000 0.193 153 E C 2.253 178.763 176.600 -0.150 0.000 0.988 153 E CA 1.191 57.431 56.400 -0.267 0.000 0.804 153 E CB -0.585 29.011 29.700 -0.174 0.000 0.745 153 E HN 0.316 nan 8.360 nan 0.000 0.458 154 R N 0.421 120.874 120.500 -0.078 0.000 2.083 154 R HA -0.176 4.166 4.340 0.003 0.000 0.237 154 R C 2.105 178.504 176.300 0.165 0.000 1.137 154 R CA 1.343 57.467 56.100 0.040 0.000 0.951 154 R CB -0.908 29.432 30.300 0.067 0.000 0.851 154 R HN 0.135 nan 8.270 nan 0.000 0.434 155 Y N 0.975 121.275 120.300 -0.001 0.000 2.128 155 Y HA -0.131 4.420 4.550 0.002 0.000 0.284 155 Y C 2.092 177.922 175.900 -0.117 0.000 1.154 155 Y CA 1.658 59.780 58.100 0.037 0.000 1.149 155 Y CB -0.480 38.159 38.460 0.299 0.000 0.976 155 Y HN 0.127 nan 8.280 nan 0.000 0.505 156 K N -0.063 120.255 120.400 -0.135 0.000 2.057 156 K HA -0.167 4.155 4.320 0.003 0.000 0.207 156 K C 2.334 178.848 176.600 -0.144 0.000 1.049 156 K CA 1.739 57.766 56.287 -0.432 0.000 0.931 156 K CB -0.369 31.567 32.500 -0.940 0.000 0.714 156 K HN 0.374 nan 8.250 nan 0.000 0.440 157 S N 0.678 116.325 115.700 -0.089 0.000 2.368 157 S HA -0.120 4.351 4.470 0.003 0.000 0.225 157 S C 2.168 176.774 174.600 0.011 0.000 1.030 157 S CA 1.263 59.459 58.200 -0.007 0.000 0.999 157 S CB -0.647 62.560 63.200 0.012 0.000 0.844 157 S HN 0.031 nan 8.310 nan 0.000 0.459 158 V N 2.187 122.083 119.914 -0.030 0.000 2.307 158 V HA -0.086 4.035 4.120 0.003 0.000 0.245 158 V C 2.491 178.514 176.094 -0.119 0.000 1.045 158 V CA 1.763 64.022 62.300 -0.069 0.000 1.024 158 V CB -0.784 30.960 31.823 -0.132 0.000 0.651 158 V HN 0.479 nan 8.190 nan 0.000 0.449 159 I N 0.333 120.784 120.570 -0.198 0.000 2.194 159 I HA -0.276 3.895 4.170 0.003 0.000 0.246 159 I C 2.185 178.283 176.117 -0.033 0.000 1.093 159 I CA 1.771 62.968 61.300 -0.171 0.000 1.355 159 I CB -0.474 37.529 38.000 0.004 0.000 1.046 159 I HN 0.337 nan 8.210 nan 0.000 0.413 160 D N 0.705 121.154 120.400 0.082 0.000 2.269 160 D HA -0.051 4.591 4.640 0.003 0.000 0.208 160 D C 2.166 178.496 176.300 0.051 0.000 0.963 160 D CA 1.223 55.297 54.000 0.124 0.000 0.864 160 D CB 0.022 40.964 40.800 0.237 0.000 0.936 160 D HN 0.366 nan 8.370 nan 0.000 0.505 161 A N 0.139 122.997 122.820 0.064 0.000 1.970 161 A HA -0.027 4.295 4.320 0.003 0.000 0.216 161 A C 1.907 179.579 177.584 0.147 0.000 1.170 161 A CA 0.926 53.037 52.037 0.123 0.000 0.645 161 A CB 0.038 19.126 19.000 0.145 0.000 0.816 161 A HN 0.060 nan 8.150 nan 0.000 0.447 162 M N -1.239 118.426 119.600 0.108 0.000 2.292 162 M HA 0.210 4.692 4.480 0.003 0.000 0.286 162 M C 1.409 177.805 176.300 0.160 0.000 1.002 162 M CA 0.453 55.911 55.300 0.263 0.000 1.029 162 M CB -0.417 32.344 32.600 0.269 0.000 1.537 162 M HN 0.232 nan 8.290 nan 0.000 0.543 163 S N 1.153 116.793 115.700 -0.099 0.000 2.522 163 S HA -0.042 4.430 4.470 0.003 0.000 0.227 163 S C 1.903 176.328 174.600 -0.292 0.000 0.986 163 S CA 1.166 59.238 58.200 -0.213 0.000 0.929 163 S CB -0.157 62.718 63.200 -0.541 0.000 0.769 163 S HN 0.617 nan 8.310 nan 0.000 0.529 164 S N 0.714 116.136 115.700 -0.464 0.000 2.515 164 S HA 0.097 4.569 4.470 0.003 0.000 0.231 164 S C 0.176 174.372 174.600 -0.673 0.000 0.987 164 S CA 0.063 57.941 58.200 -0.537 0.000 0.936 164 S CB -0.488 62.346 63.200 -0.609 0.000 0.766 164 S HN 0.261 nan 8.310 nan 0.000 0.528 165 F N 2.386 122.177 119.950 -0.265 0.000 2.404 165 F HA 0.456 4.984 4.527 0.003 0.000 0.358 165 F C -1.700 173.835 175.800 -0.442 0.000 1.120 165 F CA -2.638 55.083 58.000 -0.465 0.000 1.144 165 F CB 0.813 39.673 39.000 -0.233 0.000 1.133 165 F HN -0.040 nan 8.300 nan 0.000 0.495 166 P HA -0.161 nan 4.420 nan 0.000 0.219 166 P C 0.875 178.094 177.300 -0.134 0.000 1.146 166 P CA 1.203 64.147 63.100 -0.259 0.000 0.808 166 P CB 0.110 31.646 31.700 -0.272 0.000 0.779 167 N N -0.886 117.726 118.700 -0.146 0.000 2.370 167 N HA -0.029 4.713 4.740 0.003 0.000 0.198 167 N C 0.154 175.626 175.510 -0.063 0.000 1.156 167 N CA 0.109 53.039 53.050 -0.200 0.000 0.839 167 N CB -0.502 37.740 38.487 -0.409 0.000 0.989 167 N HN 0.083 nan 8.380 nan 0.000 0.468 168 L N 2.070 123.254 121.223 -0.065 0.000 2.363 168 L HA 0.131 4.473 4.340 0.003 0.000 0.286 168 L C 1.121 177.860 176.870 -0.218 0.000 1.106 168 L CA -0.110 54.646 54.840 -0.140 0.000 0.859 168 L CB 0.366 42.337 42.059 -0.147 0.000 1.223 168 L HN 0.111 nan 8.230 nan 0.000 0.446 169 L N 5.450 126.523 121.223 -0.250 0.000 2.027 169 L HA 0.298 4.640 4.340 0.003 0.000 0.206 169 L C 0.819 177.420 176.870 -0.448 0.000 1.074 169 L CA 1.527 56.121 54.840 -0.410 0.000 0.745 169 L CB -0.184 41.542 42.059 -0.555 0.000 0.898 169 L HN 0.693 nan 8.230 nan 0.000 0.433 170 G N -3.377 105.145 108.800 -0.464 0.000 2.547 170 G HA2 0.382 4.344 3.960 0.003 0.000 0.291 170 G HA3 0.382 4.344 3.960 0.003 0.000 0.291 170 G C -2.130 172.581 174.900 -0.315 0.000 1.471 170 G CA -0.601 44.309 45.100 -0.315 0.000 0.798 170 G HN -0.102 nan 8.290 nan 0.000 0.504 171 Y N -0.504 119.864 120.300 0.114 0.000 2.409 171 Y HA 0.697 5.249 4.550 0.002 0.000 0.339 171 Y C -0.345 175.534 175.900 -0.034 0.000 1.033 171 Y CA -1.160 56.945 58.100 0.009 0.000 1.094 171 Y CB 1.884 40.364 38.460 0.034 0.000 1.210 171 Y HN 0.378 nan 8.280 nan 0.000 0.456 172 F N 1.008 121.129 119.950 0.285 0.000 2.410 172 F HA 0.481 5.011 4.527 0.004 0.000 0.349 172 F C 0.927 176.752 175.800 0.042 0.000 1.117 172 F CA -0.688 57.392 58.000 0.133 0.000 1.104 172 F CB 1.560 40.605 39.000 0.076 0.000 1.122 172 F HN 0.692 nan 8.300 nan 0.000 0.483 173 A N 2.611 125.591 122.820 0.267 0.000 2.251 173 A HA 0.571 4.893 4.320 0.003 0.000 0.209 173 A C 0.901 178.696 177.584 0.351 0.000 1.187 173 A CA 0.750 52.932 52.037 0.242 0.000 0.823 173 A CB -0.600 18.549 19.000 0.248 0.000 0.846 173 A HN 0.888 nan 8.150 nan 0.000 0.486 174 G N -1.037 107.969 108.800 0.345 0.000 2.547 174 G HA2 0.413 4.375 3.960 0.003 0.000 0.291 174 G HA3 0.413 4.375 3.960 0.003 0.000 0.291 174 G C -2.014 172.888 174.900 0.003 0.000 1.471 174 G CA -0.556 44.736 45.100 0.320 0.000 0.798 174 G HN 0.199 nan 8.290 nan 0.000 0.504 175 N N 0.124 118.798 118.700 -0.044 0.000 2.519 175 N HA 0.369 5.111 4.740 0.003 0.000 0.286 175 N C -0.028 175.395 175.510 -0.146 0.000 1.079 175 N CA -0.395 52.487 53.050 -0.279 0.000 0.878 175 N CB 1.045 39.437 38.487 -0.159 0.000 1.375 175 N HN 0.693 nan 8.380 nan 0.000 0.514 176 E N 1.081 121.140 120.200 -0.235 0.000 2.228 176 E HA -0.215 4.137 4.350 0.003 0.000 0.213 176 E C 0.428 177.079 176.600 0.086 0.000 1.282 176 E CA 0.271 56.649 56.400 -0.037 0.000 0.707 176 E CB -1.561 28.099 29.700 -0.067 0.000 1.150 176 E HN 0.371 nan 8.360 nan 0.000 0.362 177 V N -0.241 119.808 119.914 0.226 0.000 2.261 177 V HA -0.128 3.994 4.120 0.003 0.000 0.235 177 V C 1.357 177.519 176.094 0.114 0.000 1.044 177 V CA 1.878 64.290 62.300 0.186 0.000 1.007 177 V CB -0.146 31.833 31.823 0.260 0.000 0.647 177 V HN 0.366 nan 8.190 nan 0.000 0.462 178 T N 2.878 117.514 114.554 0.137 0.000 2.867 178 T HA 0.071 4.423 4.350 0.003 0.000 0.297 178 T C 0.802 175.569 174.700 0.110 0.000 0.989 178 T CA 0.725 62.855 62.100 0.050 0.000 1.159 178 T CB 0.037 68.942 68.868 0.061 0.000 0.928 178 T HN 0.740 nan 8.240 nan 0.000 0.538 179 N N 1.201 119.928 118.700 0.045 0.000 2.145 179 N HA 0.130 4.871 4.740 0.003 0.000 0.219 179 N C -0.480 175.071 175.510 0.068 0.000 1.266 179 N CA -0.319 52.769 53.050 0.064 0.000 0.902 179 N CB 0.677 39.182 38.487 0.031 0.000 1.078 179 N HN 0.669 nan 8.380 nan 0.000 0.513 180 D N -2.029 118.399 120.400 0.046 0.000 2.851 180 D HA 0.083 4.725 4.640 0.003 0.000 0.339 180 D C 0.553 176.896 176.300 0.072 0.000 1.347 180 D CA -0.618 53.438 54.000 0.093 0.000 0.888 180 D CB -0.148 40.709 40.800 0.095 0.000 1.431 180 D HN 0.097 nan 8.370 nan 0.000 0.509 181 H N -2.648 116.445 119.070 0.039 0.000 2.561 181 H HA 0.096 4.656 4.556 0.006 0.000 0.278 181 H C 1.197 176.518 175.328 -0.011 0.000 1.014 181 H CA 1.463 57.535 56.048 0.040 0.000 1.211 181 H CB -0.229 29.572 29.762 0.066 0.000 1.365 181 H HN 0.413 nan 8.280 nan 0.000 0.594 182 T N -1.829 112.421 114.554 -0.507 0.000 3.081 182 T HA -0.033 4.319 4.350 0.003 0.000 0.250 182 T C 0.711 175.222 174.700 -0.314 0.000 1.100 182 T CA 0.281 62.144 62.100 -0.395 0.000 1.038 182 T CB -0.215 68.447 68.868 -0.344 0.000 0.962 182 T HN 0.655 nan 8.240 nan 0.000 0.516 183 N N 0.128 118.533 118.700 -0.491 0.000 2.466 183 N HA 0.087 4.829 4.740 0.003 0.000 0.272 183 N C 0.996 175.921 175.510 -0.976 0.000 1.455 183 N CA 0.220 52.680 53.050 -0.983 0.000 0.875 183 N CB -0.148 38.011 38.487 -0.548 0.000 1.372 183 N HN 0.320 nan 8.380 nan 0.000 0.492 184 T N -2.164 111.944 114.554 -0.742 0.000 2.929 184 T HA -0.153 4.199 4.350 0.003 0.000 0.271 184 T C 1.220 175.481 174.700 -0.731 0.000 1.085 184 T CA 0.720 62.392 62.100 -0.713 0.000 1.125 184 T CB -0.842 67.488 68.868 -0.897 0.000 0.874 184 T HN 0.303 nan 8.240 nan 0.000 0.494 185 F N 1.127 120.893 119.950 -0.306 0.000 2.771 185 F HA 0.644 5.174 4.527 0.005 0.000 0.299 185 F C 2.173 178.001 175.800 0.047 0.000 1.177 185 F CA -0.738 57.152 58.000 -0.184 0.000 1.450 185 F CB -1.040 37.901 39.000 -0.099 0.000 1.114 185 F HN 0.247 nan 8.300 nan 0.000 0.587 186 A N 0.018 122.771 122.820 -0.110 0.000 2.067 186 A HA -0.012 4.310 4.320 0.003 0.000 0.217 186 A C 2.314 180.034 177.584 0.227 0.000 1.156 186 A CA 1.117 53.252 52.037 0.163 0.000 0.683 186 A CB -0.915 18.069 19.000 -0.027 0.000 0.808 186 A HN 0.360 nan 8.150 nan 0.000 0.455 187 S N 0.665 116.357 115.700 -0.014 0.000 2.399 187 S HA -0.067 4.404 4.470 0.003 0.000 0.231 187 S C -0.527 174.104 174.600 0.051 0.000 1.022 187 S CA 1.559 59.755 58.200 -0.007 0.000 0.983 187 S CB -0.941 62.104 63.200 -0.260 0.000 0.803 187 S HN 0.477 nan 8.310 nan 0.000 0.480 188 P HA -0.052 nan 4.420 nan 0.000 0.218 188 P C 0.847 178.017 177.300 -0.216 0.000 1.148 188 P CA 0.987 64.055 63.100 -0.053 0.000 0.822 188 P CB -0.136 31.471 31.700 -0.156 0.000 0.784 189 F N -1.082 118.857 119.950 -0.019 0.000 2.186 189 F HA -0.133 4.395 4.527 0.002 0.000 0.299 189 F C 2.315 177.979 175.800 -0.226 0.000 1.090 189 F CA 0.948 58.901 58.000 -0.079 0.000 1.307 189 F CB -1.500 37.535 39.000 0.059 0.000 1.019 189 F HN -0.275 nan 8.300 nan 0.000 0.489 190 V N 0.160 120.136 119.914 0.104 0.000 2.343 190 V HA -0.282 3.840 4.120 0.003 0.000 0.247 190 V C 2.318 178.404 176.094 -0.012 0.000 1.051 190 V CA 1.734 64.072 62.300 0.064 0.000 1.036 190 V CB -0.654 31.315 31.823 0.243 0.000 0.654 190 V HN 0.268 nan 8.190 nan 0.000 0.451 191 K N 0.222 120.621 120.400 -0.002 0.000 2.063 191 K HA -0.168 4.153 4.320 0.003 0.000 0.208 191 K C 2.353 178.812 176.600 -0.236 0.000 1.048 191 K CA 1.528 57.755 56.287 -0.100 0.000 0.928 191 K CB -0.463 31.897 32.500 -0.233 0.000 0.713 191 K HN 0.473 nan 8.250 nan 0.000 0.442 192 A N 1.487 124.089 122.820 -0.364 0.000 1.908 192 A HA -0.185 4.137 4.320 0.003 0.000 0.218 192 A C 2.351 179.479 177.584 -0.760 0.000 1.181 192 A CA 2.030 53.772 52.037 -0.491 0.000 0.627 192 A CB -0.679 18.012 19.000 -0.515 0.000 0.818 192 A HN 0.375 nan 8.150 nan 0.000 0.445 193 A N -0.165 121.950 122.820 -1.175 0.000 1.902 193 A HA -0.089 4.233 4.320 0.003 0.000 0.217 193 A C 2.130 179.490 177.584 -0.373 0.000 1.181 193 A CA 1.519 52.755 52.037 -1.335 0.000 0.623 193 A CB -0.593 17.609 19.000 -1.330 0.000 0.818 193 A HN 0.510 nan 8.150 nan 0.000 0.443 194 I N -0.937 119.520 120.570 -0.188 0.000 2.127 194 I HA -0.288 3.884 4.170 0.003 0.000 0.241 194 I C 2.737 178.850 176.117 -0.007 0.000 1.075 194 I CA 1.814 63.108 61.300 -0.011 0.000 1.334 194 I CB -0.355 37.669 38.000 0.041 0.000 1.040 194 I HN 0.410 nan 8.210 nan 0.000 0.405 195 R N 1.033 121.489 120.500 -0.073 0.000 2.094 195 R HA -0.234 4.108 4.340 0.003 0.000 0.239 195 R C 1.853 178.165 176.300 0.020 0.000 1.137 195 R CA 2.432 58.509 56.100 -0.039 0.000 0.943 195 R CB -0.312 29.935 30.300 -0.088 0.000 0.850 195 R HN 0.331 nan 8.270 nan 0.000 0.433 196 D N 0.107 120.491 120.400 -0.028 0.000 2.149 196 D HA -0.079 4.563 4.640 0.003 0.000 0.201 196 D C 1.790 178.275 176.300 0.309 0.000 0.972 196 D CA 1.362 55.390 54.000 0.047 0.000 0.835 196 D CB -0.314 40.314 40.800 -0.287 0.000 0.966 196 D HN 0.410 nan 8.370 nan 0.000 0.476 197 A N 1.342 124.353 122.820 0.318 0.000 1.883 197 A HA -0.229 4.093 4.320 0.003 0.000 0.217 197 A C 2.078 179.882 177.584 0.367 0.000 1.186 197 A CA 1.584 53.887 52.037 0.442 0.000 0.624 197 A CB -0.421 18.803 19.000 0.373 0.000 0.822 197 A HN 0.144 nan 8.150 nan 0.000 0.444 198 K N -0.786 119.764 120.400 0.249 0.000 2.057 198 K HA -0.176 4.146 4.320 0.003 0.000 0.207 198 K C 2.124 178.854 176.600 0.217 0.000 1.049 198 K CA 1.526 57.938 56.287 0.209 0.000 0.931 198 K CB -0.075 32.507 32.500 0.136 0.000 0.714 198 K HN 0.513 nan 8.250 nan 0.000 0.440 199 E N 0.465 120.801 120.200 0.226 0.000 2.107 199 E HA -0.196 4.156 4.350 0.003 0.000 0.191 199 E C 1.767 178.539 176.600 0.287 0.000 0.982 199 E CA 1.138 57.667 56.400 0.215 0.000 0.809 199 E CB -0.305 29.505 29.700 0.184 0.000 0.756 199 E HN 0.331 nan 8.360 nan 0.000 0.459 200 Y N 0.508 120.975 120.300 0.278 0.000 2.181 200 Y HA -0.112 4.440 4.550 0.003 0.000 0.288 200 Y C 1.958 178.003 175.900 0.242 0.000 1.146 200 Y CA 1.983 60.256 58.100 0.288 0.000 1.164 200 Y CB -0.218 38.447 38.460 0.342 0.000 0.982 200 Y HN 0.066 nan 8.280 nan 0.000 0.515 201 I N -1.046 119.690 120.570 0.277 0.000 2.226 201 I HA -0.334 3.838 4.170 0.003 0.000 0.245 201 I C 2.792 178.966 176.117 0.095 0.000 1.100 201 I CA 1.712 63.127 61.300 0.190 0.000 1.374 201 I CB -0.644 37.520 38.000 0.273 0.000 1.057 201 I HN 0.216 nan 8.210 nan 0.000 0.413 202 S N -0.136 115.637 115.700 0.121 0.000 2.368 202 S HA -0.307 4.165 4.470 0.003 0.000 0.225 202 S C 2.117 176.753 174.600 0.060 0.000 1.030 202 S CA 1.752 60.006 58.200 0.090 0.000 0.999 202 S CB -0.365 62.900 63.200 0.108 0.000 0.844 202 S HN 0.579 nan 8.310 nan 0.000 0.459 203 H N 1.119 120.163 119.070 -0.044 0.000 2.548 203 H HA 0.318 4.876 4.556 0.003 0.000 0.268 203 H C 1.042 176.266 175.328 -0.172 0.000 0.975 203 H CA 0.772 56.770 56.048 -0.083 0.000 1.195 203 H CB -0.150 29.583 29.762 -0.049 0.000 1.397 203 H HN 0.458 nan 8.280 nan 0.000 0.572 204 S N -1.128 114.389 115.700 -0.305 0.000 2.624 204 S HA 0.020 4.492 4.470 0.003 0.000 0.263 204 S C 1.011 175.393 174.600 -0.364 0.000 1.287 204 S CA -0.220 57.722 58.200 -0.430 0.000 0.990 204 S CB 0.822 63.746 63.200 -0.460 0.000 0.950 204 S HN 0.571 nan 8.310 nan 0.000 0.561 205 N N 0.174 118.603 118.700 -0.452 0.000 2.550 205 N HA -0.008 4.734 4.740 0.003 0.000 0.186 205 N C -0.069 175.301 175.510 -0.234 0.000 1.110 205 N CA 0.250 53.107 53.050 -0.323 0.000 0.912 205 N CB -0.156 38.157 38.487 -0.290 0.000 0.968 205 N HN 0.544 nan 8.380 nan 0.000 0.448 206 H N 1.020 120.044 119.070 -0.076 0.000 2.679 206 H HA 0.076 4.634 4.556 0.003 0.000 0.369 206 H C 0.533 175.842 175.328 -0.031 0.000 1.178 206 H CA -0.175 55.845 56.048 -0.047 0.000 1.419 206 H CB 0.502 30.259 29.762 -0.008 0.000 1.458 206 H HN 0.110 nan 8.280 nan 0.000 0.605 207 R N 1.243 121.808 120.500 0.108 0.000 2.698 207 R HA -0.052 4.290 4.340 0.003 0.000 0.266 207 R C -0.299 176.051 176.300 0.083 0.000 1.026 207 R CA -0.298 55.833 56.100 0.051 0.000 1.102 207 R CB 0.400 30.702 30.300 0.002 0.000 0.978 207 R HN 0.355 nan 8.270 nan 0.000 0.436 208 K N 5.572 126.013 120.400 0.068 0.000 2.307 208 K HA 0.155 4.477 4.320 0.003 0.000 0.240 208 K C -0.189 176.470 176.600 0.098 0.000 1.214 208 K CA -0.047 56.297 56.287 0.095 0.000 1.149 208 K CB -0.460 32.089 32.500 0.081 0.000 1.668 208 K HN 0.506 nan 8.250 nan 0.000 0.314 209 I N 4.441 125.072 120.570 0.102 0.000 2.668 209 I HA -0.054 4.118 4.170 0.003 0.000 0.285 209 I C -1.549 174.657 176.117 0.148 0.000 1.168 209 I CA -1.262 60.070 61.300 0.052 0.000 1.424 209 I CB 0.078 38.042 38.000 -0.061 0.000 1.377 209 I HN 0.122 nan 8.210 nan 0.000 0.560 210 P HA 0.119 nan 4.420 nan 0.000 0.272 210 P C -0.815 176.698 177.300 0.356 0.000 1.223 210 P CA -0.137 63.144 63.100 0.301 0.000 0.784 210 P CB 0.950 32.928 31.700 0.463 0.000 0.923 211 V N 1.568 121.586 119.914 0.173 0.000 2.444 211 V HA 0.681 4.803 4.120 0.003 0.000 0.294 211 V C 0.764 176.633 176.094 -0.376 0.000 1.022 211 V CA -0.162 62.160 62.300 0.036 0.000 0.850 211 V CB 1.315 33.224 31.823 0.144 0.000 0.992 211 V HN 0.892 nan 8.190 nan 0.000 0.426 212 G N 2.703 111.006 108.800 -0.829 0.000 3.262 212 G HA2 0.679 4.641 3.960 0.003 0.000 0.229 212 G HA3 0.679 4.641 3.960 0.003 0.000 0.229 212 G C -2.099 172.730 174.900 -0.120 0.000 1.280 212 G CA -0.599 43.922 45.100 -0.964 0.000 0.951 212 G HN 0.495 nan 8.290 nan 0.000 0.589 213 Y N -0.298 119.945 120.300 -0.094 0.000 2.504 213 Y HA 0.675 5.225 4.550 0.001 0.000 0.344 213 Y C -0.508 175.313 175.900 -0.132 0.000 1.023 213 Y CA -1.198 56.848 58.100 -0.089 0.000 1.020 213 Y CB 2.399 40.547 38.460 -0.519 0.000 1.282 213 Y HN 0.602 nan 8.280 nan 0.000 0.454 214 S N 3.615 118.651 115.700 -1.107 0.000 2.473 214 S HA 0.676 5.148 4.470 0.003 0.000 0.307 214 S C -0.900 172.921 174.600 -1.297 0.000 1.094 214 S CA -0.226 57.296 58.200 -1.131 0.000 1.070 214 S CB 1.039 63.480 63.200 -1.265 0.000 1.019 214 S HN 0.833 nan 8.310 nan 0.000 0.480 215 T N 3.289 117.333 114.554 -0.850 0.000 2.930 215 T HA 0.514 4.866 4.350 0.003 0.000 0.290 215 T C -0.007 174.560 174.700 -0.221 0.000 1.052 215 T CA -0.832 60.995 62.100 -0.455 0.000 1.017 215 T CB 0.793 69.554 68.868 -0.179 0.000 1.137 215 T HN 0.852 nan 8.240 nan 0.000 0.511 216 N N 1.361 120.022 118.700 -0.065 0.000 2.452 216 N HA 0.269 5.010 4.740 0.003 0.000 0.296 216 N C -0.527 175.007 175.510 0.040 0.000 1.304 216 N CA -0.301 52.740 53.050 -0.014 0.000 0.956 216 N CB 0.189 38.682 38.487 0.011 0.000 1.106 216 N HN 0.563 nan 8.380 nan 0.000 0.555 217 D N -1.647 118.791 120.400 0.062 0.000 2.945 217 D HA 0.139 4.780 4.640 0.003 0.000 0.366 217 D C -1.420 174.936 176.300 0.093 0.000 1.352 217 D CA -0.454 53.596 54.000 0.083 0.000 0.810 217 D CB -0.562 40.272 40.800 0.056 0.000 1.170 217 D HN 0.523 nan 8.370 nan 0.000 0.461 218 D N -0.239 120.222 120.400 0.103 0.000 2.343 218 D HA 0.334 4.976 4.640 0.003 0.000 0.255 218 D C 1.412 177.773 176.300 0.102 0.000 1.187 218 D CA -0.035 54.024 54.000 0.098 0.000 0.875 218 D CB 1.384 42.250 40.800 0.111 0.000 1.136 218 D HN 0.147 nan 8.370 nan 0.000 0.469 219 A N 4.557 127.425 122.820 0.080 0.000 1.917 219 A HA -0.242 4.080 4.320 0.003 0.000 0.219 219 A C 2.080 179.700 177.584 0.060 0.000 1.182 219 A CA 1.668 53.745 52.037 0.067 0.000 0.633 219 A CB -0.681 18.348 19.000 0.048 0.000 0.819 219 A HN 0.802 nan 8.150 nan 0.000 0.448 220 M N 0.091 119.728 119.600 0.062 0.000 2.296 220 M HA -0.121 4.360 4.480 0.003 0.000 0.265 220 M C 1.739 178.092 176.300 0.087 0.000 1.064 220 M CA 2.074 57.407 55.300 0.055 0.000 1.109 220 M CB -0.113 32.508 32.600 0.035 0.000 1.396 220 M HN 0.587 nan 8.290 nan 0.000 0.430 221 T N -2.782 111.849 114.554 0.129 0.000 3.001 221 T HA 0.127 4.479 4.350 0.003 0.000 0.251 221 T C 1.570 176.347 174.700 0.127 0.000 1.040 221 T CA 0.042 62.247 62.100 0.176 0.000 0.985 221 T CB -0.289 68.751 68.868 0.287 0.000 1.011 221 T HN 0.572 nan 8.240 nan 0.000 0.509 222 R N 1.799 122.373 120.500 0.123 0.000 2.092 222 R HA -0.044 4.298 4.340 0.003 0.000 0.231 222 R C 1.301 177.652 176.300 0.085 0.000 1.119 222 R CA 1.692 57.890 56.100 0.163 0.000 0.970 222 R CB -0.700 29.713 30.300 0.189 0.000 0.864 222 R HN 0.179 nan 8.270 nan 0.000 0.440 223 D N 0.905 121.289 120.400 -0.026 0.000 2.097 223 D HA -0.113 4.529 4.640 0.003 0.000 0.197 223 D C 1.535 177.719 176.300 -0.194 0.000 0.984 223 D CA 1.067 54.990 54.000 -0.128 0.000 0.826 223 D CB -0.412 40.309 40.800 -0.133 0.000 0.973 223 D HN 0.247 nan 8.370 nan 0.000 0.460 224 N N 0.489 118.993 118.700 -0.327 0.000 2.120 224 N HA -0.089 4.653 4.740 0.003 0.000 0.188 224 N C 2.100 177.259 175.510 -0.586 0.000 1.024 224 N CA 0.402 53.006 53.050 -0.743 0.000 0.852 224 N CB -0.404 37.215 38.487 -1.447 0.000 1.003 224 N HN 0.228 nan 8.380 nan 0.000 0.424 225 L N 0.680 121.813 121.223 -0.151 0.000 2.017 225 L HA -0.144 4.198 4.340 0.003 0.000 0.208 225 L C 2.413 179.564 176.870 0.469 0.000 1.073 225 L CA 1.274 56.342 54.840 0.379 0.000 0.745 225 L CB -0.461 41.955 42.059 0.595 0.000 0.894 225 L HN 0.119 nan 8.230 nan 0.000 0.432 226 A N -0.010 122.957 122.820 0.245 0.000 1.877 226 A HA -0.264 4.058 4.320 0.003 0.000 0.216 226 A C 2.370 180.032 177.584 0.130 0.000 1.186 226 A CA 1.944 53.981 52.037 -0.001 0.000 0.620 226 A CB -0.560 18.319 19.000 -0.201 0.000 0.822 226 A HN 0.344 nan 8.150 nan 0.000 0.443 227 R N -2.064 118.469 120.500 0.055 0.000 2.081 227 R HA -0.180 4.162 4.340 0.003 0.000 0.235 227 R C 2.055 178.380 176.300 0.041 0.000 1.131 227 R CA 1.875 57.995 56.100 0.033 0.000 0.960 227 R CB -0.600 29.660 30.300 -0.066 0.000 0.856 227 R HN 0.577 nan 8.270 nan 0.000 0.436 228 Y N -0.097 120.164 120.300 -0.065 0.000 2.165 228 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 228 Y C 1.300 177.094 175.900 -0.176 0.000 1.155 228 Y CA 1.693 59.738 58.100 -0.092 0.000 1.164 228 Y CB -0.221 38.247 38.460 0.013 0.000 0.978 228 Y HN 0.054 nan 8.280 nan 0.000 0.513 229 F N -0.915 119.083 119.950 0.081 0.000 2.748 229 F HA -0.001 4.526 4.527 0.000 0.000 0.299 229 F C 1.758 177.508 175.800 -0.084 0.000 1.154 229 F CA 0.917 58.917 58.000 0.000 0.000 1.446 229 F CB -0.084 39.045 39.000 0.216 0.000 1.112 229 F HN 0.045 nan 8.300 nan 0.000 0.584 230 V N -3.404 116.499 119.914 -0.019 0.000 3.276 230 V HA 0.261 4.382 4.120 0.003 0.000 0.319 230 V C 0.537 176.537 176.094 -0.156 0.000 1.427 230 V CA -0.868 61.357 62.300 -0.126 0.000 1.102 230 V CB -1.394 30.265 31.823 -0.273 0.000 1.020 230 V HN 0.207 nan 8.190 nan 0.000 0.456 231 c N 0.141 118.622 118.600 -0.197 0.000 2.362 231 c HA 0.950 5.522 4.570 0.003 0.000 0.363 231 c C 1.571 175.544 174.090 -0.194 0.000 1.220 231 c CA 0.376 56.599 56.329 -0.178 0.000 2.379 231 c CB 0.374 42.793 42.510 -0.152 0.000 2.351 231 c HN 1.709 nan 8.230 nan 0.000 0.582 232 G N 2.166 110.887 108.800 -0.132 0.000 2.566 232 G HA2 -0.218 3.744 3.960 0.003 0.000 0.280 232 G HA3 -0.218 3.744 3.960 0.003 0.000 0.280 232 G C 0.122 174.959 174.900 -0.105 0.000 1.225 232 G CA 0.852 45.884 45.100 -0.113 0.000 0.966 232 G HN 0.876 nan 8.290 nan 0.000 0.560 233 D N -0.357 119.983 120.400 -0.101 0.000 2.367 233 D HA 0.281 4.923 4.640 0.003 0.000 0.207 233 D C 0.766 177.016 176.300 -0.082 0.000 1.034 233 D CA 0.757 54.710 54.000 -0.078 0.000 0.861 233 D CB 0.772 41.535 40.800 -0.062 0.000 0.943 233 D HN 0.308 nan 8.370 nan 0.000 0.515 234 V N 1.209 121.055 119.914 -0.114 0.000 2.448 234 V HA 0.356 4.477 4.120 0.003 0.000 0.295 234 V C -0.219 175.809 176.094 -0.110 0.000 1.025 234 V CA -0.663 61.575 62.300 -0.104 0.000 0.859 234 V CB 2.185 33.930 31.823 -0.131 0.000 0.988 234 V HN -0.179 nan 8.190 nan 0.000 0.431 235 K N 2.764 123.130 120.400 -0.057 0.000 2.426 235 K HA 0.809 5.131 4.320 0.003 0.000 0.251 235 K C -0.343 176.274 176.600 0.030 0.000 0.941 235 K CA -0.591 55.679 56.287 -0.029 0.000 0.808 235 K CB 2.407 34.876 32.500 -0.051 0.000 1.265 235 K HN 0.793 nan 8.250 nan 0.000 0.432 236 A N 1.384 124.268 122.820 0.107 0.000 2.520 236 A HA -0.011 4.311 4.320 0.003 0.000 0.235 236 A C 0.187 177.787 177.584 0.027 0.000 1.065 236 A CA 0.177 52.269 52.037 0.091 0.000 0.764 236 A CB 0.039 19.168 19.000 0.215 0.000 1.002 236 A HN 0.815 nan 8.150 nan 0.000 0.502 237 D N -0.057 120.314 120.400 -0.049 0.000 2.234 237 D HA 0.155 4.797 4.640 0.003 0.000 0.205 237 D C 0.149 176.557 176.300 0.179 0.000 0.962 237 D CA 1.605 55.634 54.000 0.049 0.000 0.855 237 D CB -0.058 40.815 40.800 0.121 0.000 0.951 237 D HN 0.569 nan 8.370 nan 0.000 0.500 238 F N -2.073 118.004 119.950 0.211 0.000 2.741 238 F HA 0.560 5.088 4.527 0.001 0.000 0.313 238 F C -1.700 174.337 175.800 0.395 0.000 1.153 238 F CA -1.669 56.498 58.000 0.279 0.000 0.931 238 F CB 1.181 40.409 39.000 0.381 0.000 1.335 238 F HN -0.295 nan 8.300 nan 0.000 0.460 239 Y N 0.804 121.356 120.300 0.421 0.000 2.332 239 Y HA 0.697 5.246 4.550 -0.001 0.000 0.325 239 Y C -0.473 175.319 175.900 -0.180 0.000 1.054 239 Y CA -1.123 57.088 58.100 0.186 0.000 1.119 239 Y CB 1.994 40.634 38.460 0.299 0.000 1.168 239 Y HN 1.055 nan 8.280 nan 0.000 0.439 240 G N 5.788 114.269 108.800 -0.532 0.000 2.415 240 G HA2 0.567 4.529 3.960 0.003 0.000 0.327 240 G HA3 0.567 4.529 3.960 0.003 0.000 0.327 240 G C -1.767 172.782 174.900 -0.586 0.000 1.182 240 G CA -0.727 43.881 45.100 -0.820 0.000 0.924 240 G HN 0.729 nan 8.290 nan 0.000 0.470 241 I N 1.370 121.739 120.570 -0.335 0.000 2.433 241 I HA 0.335 4.507 4.170 0.003 0.000 0.292 241 I C -0.815 175.170 176.117 -0.219 0.000 1.001 241 I CA -1.246 59.904 61.300 -0.251 0.000 1.119 241 I CB 1.655 39.584 38.000 -0.119 0.000 1.289 241 I HN 0.256 nan 8.210 nan 0.000 0.438 242 N N 8.055 126.625 118.700 -0.216 0.000 2.421 242 N HA 0.176 4.918 4.740 0.003 0.000 0.260 242 N C -0.742 174.600 175.510 -0.279 0.000 1.173 242 N CA -0.129 52.801 53.050 -0.201 0.000 0.960 242 N CB 0.824 39.273 38.487 -0.064 0.000 1.273 242 N HN 0.484 nan 8.380 nan 0.000 0.497 243 M N 3.471 122.724 119.600 -0.579 0.000 2.044 243 M HA 0.246 4.728 4.480 0.003 0.000 0.333 243 M C -1.337 174.588 176.300 -0.624 0.000 1.004 243 M CA -0.436 54.466 55.300 -0.665 0.000 0.954 243 M CB 0.282 32.038 32.600 -1.407 0.000 1.468 243 M HN 0.315 nan 8.290 nan 0.000 0.414 244 Y N 1.697 121.957 120.300 -0.067 0.000 2.660 244 Y HA 0.328 4.876 4.550 -0.003 0.000 0.254 244 Y C 1.110 177.060 175.900 0.084 0.000 1.176 244 Y CA -0.170 57.956 58.100 0.044 0.000 1.195 244 Y CB 0.098 38.578 38.460 0.032 0.000 1.190 244 Y HN 0.652 nan 8.280 nan 0.000 0.535 245 E N -0.127 120.184 120.200 0.185 0.000 2.204 245 E HA -0.183 4.168 4.350 0.003 0.000 0.194 245 E C 0.339 177.030 176.600 0.151 0.000 0.989 245 E CA 0.529 57.031 56.400 0.170 0.000 0.824 245 E CB 0.137 29.947 29.700 0.183 0.000 0.756 245 E HN 0.276 nan 8.360 nan 0.000 0.477 246 W N 1.595 122.862 121.300 -0.054 0.000 2.342 246 W HA 0.263 4.929 4.660 0.010 0.000 0.310 246 W C -1.252 175.214 176.519 -0.089 0.000 1.128 246 W CA -0.989 56.237 57.345 -0.199 0.000 1.322 246 W CB 0.385 29.565 29.460 -0.466 0.000 1.251 246 W HN -0.140 nan 8.180 nan 0.000 0.439 247 c N 5.144 123.805 118.600 0.101 0.000 2.455 247 c HA 0.783 5.354 4.570 0.003 0.000 0.320 247 c C 1.021 175.115 174.090 0.007 0.000 1.226 247 c CA 0.452 56.834 56.329 0.089 0.000 1.569 247 c CB 0.789 43.317 42.510 0.030 0.000 2.200 247 c HN 1.040 nan 8.230 nan 0.000 0.491 248 G N 1.910 110.699 108.800 -0.018 0.000 2.564 248 G HA2 -0.275 3.687 3.960 0.003 0.000 0.273 248 G HA3 -0.275 3.687 3.960 0.003 0.000 0.273 248 G C -0.574 174.236 174.900 -0.150 0.000 1.242 248 G CA 0.090 45.109 45.100 -0.135 0.000 0.951 248 G HN 0.756 nan 8.290 nan 0.000 0.564 249 Y N 1.935 122.256 120.300 0.034 0.000 2.735 249 Y HA 0.563 5.114 4.550 0.002 0.000 0.354 249 Y C 1.369 177.199 175.900 -0.116 0.000 1.288 249 Y CA 0.518 58.648 58.100 0.050 0.000 1.836 249 Y CB 0.295 38.775 38.460 0.032 0.000 1.920 249 Y HN 0.614 nan 8.280 nan 0.000 0.438 250 S N 0.697 116.209 115.700 -0.313 0.000 2.666 250 S HA 0.662 5.134 4.470 0.003 0.000 0.279 250 S C 0.383 174.409 174.600 -0.956 0.000 1.149 250 S CA -0.095 57.601 58.200 -0.840 0.000 1.020 250 S CB 0.750 63.071 63.200 -1.465 0.000 1.127 250 S HN 0.561 nan 8.310 nan 0.000 0.537 251 T N -1.327 112.575 114.554 -1.086 0.000 2.883 251 T HA 0.403 4.754 4.350 0.003 0.000 0.296 251 T C 0.370 174.739 174.700 -0.552 0.000 1.117 251 T CA -0.551 61.169 62.100 -0.635 0.000 1.006 251 T CB 0.625 69.380 68.868 -0.190 0.000 1.191 251 T HN 0.587 nan 8.240 nan 0.000 0.508 252 Y N 2.026 122.296 120.300 -0.050 0.000 2.114 252 Y HA -0.006 4.556 4.550 0.021 0.000 0.282 252 Y C 2.354 178.302 175.900 0.080 0.000 1.165 252 Y CA 2.632 60.847 58.100 0.191 0.000 1.148 252 Y CB -0.958 37.654 38.460 0.253 0.000 0.972 252 Y HN 0.850 nan 8.280 nan 0.000 0.504 253 G N -1.571 107.175 108.800 -0.091 0.000 2.394 253 G HA2 -0.242 3.720 3.960 0.003 0.000 0.214 253 G HA3 -0.242 3.720 3.960 0.003 0.000 0.214 253 G C 1.645 176.447 174.900 -0.163 0.000 1.176 253 G CA 1.562 46.560 45.100 -0.170 0.000 0.786 253 G HN 0.515 nan 8.290 nan 0.000 0.533 254 T N -0.453 113.990 114.554 -0.185 0.000 2.985 254 T HA -0.064 4.287 4.350 0.003 0.000 0.266 254 T C 2.570 177.135 174.700 -0.224 0.000 1.076 254 T CA 1.656 63.644 62.100 -0.187 0.000 1.135 254 T CB -0.342 68.412 68.868 -0.189 0.000 0.890 254 T HN 0.386 nan 8.240 nan 0.000 0.480 255 S N 1.222 116.720 115.700 -0.336 0.000 2.402 255 S HA 0.280 4.752 4.470 0.003 0.000 0.229 255 S C 2.129 176.685 174.600 -0.073 0.000 1.021 255 S CA 1.059 59.066 58.200 -0.322 0.000 0.974 255 S CB -0.911 61.941 63.200 -0.579 0.000 0.800 255 S HN 1.307 nan 8.310 nan 0.000 0.484 256 G N -0.756 108.036 108.800 -0.013 0.000 2.255 256 G HA2 -0.215 3.747 3.960 0.003 0.000 0.196 256 G HA3 -0.215 3.747 3.960 0.003 0.000 0.196 256 G C 0.526 175.550 174.900 0.207 0.000 0.998 256 G CA 0.226 45.376 45.100 0.083 0.000 0.656 256 G HN 0.375 nan 8.290 nan 0.000 0.490 257 Y N 0.897 121.213 120.300 0.026 0.000 2.274 257 Y HA 0.007 4.553 4.550 -0.006 0.000 0.290 257 Y C 2.780 178.676 175.900 -0.007 0.000 1.145 257 Y CA 1.687 59.862 58.100 0.125 0.000 1.203 257 Y CB -0.390 38.285 38.460 0.358 0.000 0.984 257 Y HN 0.448 nan 8.280 nan 0.000 0.533 258 R N 0.412 120.721 120.500 -0.318 0.000 2.075 258 R HA -0.166 4.176 4.340 0.003 0.000 0.232 258 R C 2.243 178.526 176.300 -0.028 0.000 1.126 258 R CA 1.581 57.366 56.100 -0.525 0.000 0.963 258 R CB -0.223 29.600 30.300 -0.796 0.000 0.858 258 R HN 0.395 nan 8.270 nan 0.000 0.435 259 E N -0.027 120.184 120.200 0.018 0.000 2.072 259 E HA -0.187 4.165 4.350 0.003 0.000 0.191 259 E C 1.848 178.560 176.600 0.187 0.000 0.985 259 E CA 0.829 57.280 56.400 0.085 0.000 0.801 259 E CB 0.171 29.909 29.700 0.062 0.000 0.750 259 E HN 0.221 nan 8.360 nan 0.000 0.452 260 R N -0.029 120.639 120.500 0.281 0.000 2.096 260 R HA -0.065 4.277 4.340 0.003 0.000 0.235 260 R C 2.347 179.052 176.300 0.676 0.000 1.127 260 R CA 1.476 57.870 56.100 0.490 0.000 0.968 260 R CB -1.088 29.509 30.300 0.494 0.000 0.861 260 R HN 0.232 nan 8.270 nan 0.000 0.440 261 T N 1.603 116.529 114.554 0.620 0.000 2.708 261 T HA -0.090 4.261 4.350 0.003 0.000 0.266 261 T C 1.818 176.702 174.700 0.307 0.000 1.037 261 T CA 1.298 63.766 62.100 0.613 0.000 1.146 261 T CB -0.030 69.251 68.868 0.689 0.000 0.865 261 T HN 0.282 nan 8.240 nan 0.000 0.435 262 K N 0.935 121.478 120.400 0.237 0.000 2.063 262 K HA -0.143 4.179 4.320 0.003 0.000 0.208 262 K C 2.428 179.075 176.600 0.078 0.000 1.048 262 K CA 1.449 57.817 56.287 0.135 0.000 0.928 262 K CB -0.141 32.420 32.500 0.102 0.000 0.713 262 K HN 0.448 nan 8.250 nan 0.000 0.442 263 E N -0.245 120.003 120.200 0.080 0.000 2.077 263 E HA -0.157 4.195 4.350 0.003 0.000 0.193 263 E C 1.440 177.899 176.600 -0.235 0.000 0.989 263 E CA 1.210 57.560 56.400 -0.083 0.000 0.800 263 E CB -0.037 29.595 29.700 -0.114 0.000 0.746 263 E HN 0.240 nan 8.360 nan 0.000 0.452 264 F N 0.944 120.842 119.950 -0.087 0.000 2.765 264 F HA 0.117 4.642 4.527 -0.003 0.000 0.302 264 F C 0.737 176.432 175.800 -0.174 0.000 1.111 264 F CA -0.024 57.835 58.000 -0.235 0.000 1.359 264 F CB 0.271 38.945 39.000 -0.543 0.000 1.097 264 F HN -0.169 nan 8.300 nan 0.000 0.577 265 E N 0.306 120.520 120.200 0.024 0.000 2.585 265 E HA 0.184 4.536 4.350 0.003 0.000 0.252 265 E C 1.273 177.897 176.600 0.039 0.000 0.981 265 E CA 0.910 57.321 56.400 0.019 0.000 0.943 265 E CB 0.055 29.777 29.700 0.038 0.000 0.923 265 E HN 0.503 nan 8.360 nan 0.000 0.486 266 G N 3.668 112.497 108.800 0.049 0.000 2.179 266 G HA2 -0.357 3.605 3.960 0.003 0.000 0.260 266 G HA3 -0.357 3.605 3.960 0.003 0.000 0.260 266 G C -0.077 174.875 174.900 0.085 0.000 0.977 266 G CA 0.272 45.407 45.100 0.057 0.000 0.641 266 G HN 0.654 nan 8.290 nan 0.000 0.533 267 Y N 2.966 123.252 120.300 -0.023 0.000 2.810 267 Y HA 0.310 4.865 4.550 0.008 0.000 0.332 267 Y C -0.298 175.601 175.900 -0.003 0.000 1.243 267 Y CA -0.407 57.689 58.100 -0.008 0.000 1.537 267 Y CB 0.965 39.479 38.460 0.090 0.000 1.265 267 Y HN 0.083 nan 8.280 nan 0.000 0.572 268 P HA -0.008 nan 4.420 nan 0.000 0.241 268 P C -0.339 176.860 177.300 -0.169 0.000 1.191 268 P CA 1.045 64.015 63.100 -0.217 0.000 0.771 268 P CB -0.046 31.508 31.700 -0.244 0.000 0.929 269 I N -4.811 115.633 120.570 -0.210 0.000 2.892 269 I HA 0.672 4.843 4.170 0.003 0.000 0.306 269 I C -3.135 173.023 176.117 0.069 0.000 1.078 269 I CA -3.734 57.535 61.300 -0.051 0.000 1.032 269 I CB 1.983 39.974 38.000 -0.015 0.000 1.229 269 I HN -0.446 nan 8.210 nan 0.000 0.435 270 P HA 0.107 nan 4.420 nan 0.000 0.265 270 P C -0.842 176.591 177.300 0.220 0.000 1.193 270 P CA -0.001 63.045 63.100 -0.090 0.000 0.765 270 P CB 0.918 32.224 31.700 -0.657 0.000 0.823 271 V N 5.325 125.355 119.914 0.193 0.000 2.735 271 V HA 0.845 4.967 4.120 0.003 0.000 0.310 271 V C -1.113 175.219 176.094 0.397 0.000 1.061 271 V CA -0.526 61.884 62.300 0.183 0.000 0.913 271 V CB 0.984 32.696 31.823 -0.185 0.000 1.005 271 V HN 0.545 nan 8.190 nan 0.000 0.428 272 F N 3.528 123.696 119.950 0.364 0.000 2.741 272 F HA 0.683 5.213 4.527 0.005 0.000 0.313 272 F C -1.792 174.230 175.800 0.370 0.000 1.153 272 F CA -1.413 56.782 58.000 0.325 0.000 0.931 272 F CB 1.002 40.142 39.000 0.233 0.000 1.335 272 F HN 0.272 nan 8.300 nan 0.000 0.460 273 F N 2.059 122.155 119.950 0.243 0.000 2.405 273 F HA 0.301 4.831 4.527 0.005 0.000 0.358 273 F C 1.532 177.511 175.800 0.299 0.000 1.151 273 F CA -1.036 57.002 58.000 0.064 0.000 1.161 273 F CB 0.412 39.403 39.000 -0.014 0.000 1.245 273 F HN 0.697 nan 8.300 nan 0.000 0.545 274 S N 0.908 116.777 115.700 0.282 0.000 2.453 274 S HA 0.011 4.483 4.470 0.003 0.000 0.231 274 S C 0.318 175.045 174.600 0.212 0.000 1.005 274 S CA 0.430 58.819 58.200 0.315 0.000 0.949 274 S CB -0.117 63.087 63.200 0.007 0.000 0.774 274 S HN 0.636 nan 8.310 nan 0.000 0.510 275 E N -0.132 120.127 120.200 0.099 0.000 2.356 275 E HA 0.646 4.997 4.350 0.003 0.000 0.275 275 E C -1.340 175.182 176.600 -0.130 0.000 0.904 275 E CA -0.953 55.451 56.400 0.007 0.000 0.757 275 E CB 2.236 31.906 29.700 -0.050 0.000 1.232 275 E HN 0.397 nan 8.360 nan 0.000 0.442 276 F N -1.449 118.406 119.950 -0.157 0.000 2.686 276 F HA 0.831 5.360 4.527 0.002 0.000 0.311 276 F C 0.075 175.915 175.800 0.065 0.000 1.128 276 F CA -0.655 57.171 58.000 -0.290 0.000 0.946 276 F CB 1.675 40.651 39.000 -0.040 0.000 1.336 276 F HN 0.508 nan 8.300 nan 0.000 0.457 277 G N 0.694 109.720 108.800 0.376 0.000 2.565 277 G HA2 -0.018 3.943 3.960 0.003 0.000 0.156 277 G HA3 -0.018 3.943 3.960 0.003 0.000 0.156 277 G C -0.497 174.704 174.900 0.502 0.000 1.074 277 G CA -0.618 44.758 45.100 0.460 0.000 0.804 277 G HN 1.295 nan 8.290 nan 0.000 0.496 278 c N 1.573 120.474 118.600 0.501 0.000 2.538 278 c HA 0.361 4.933 4.570 0.003 0.000 0.408 278 c C 1.561 175.735 174.090 0.141 0.000 1.421 278 c CA 0.714 57.286 56.329 0.404 0.000 1.642 278 c CB -0.390 42.299 42.510 0.299 0.000 2.553 278 c HN 0.813 nan 8.230 nan 0.000 0.604 279 N N 4.548 123.275 118.700 0.045 0.000 2.238 279 N HA -0.030 4.712 4.740 0.003 0.000 0.222 279 N C 0.847 176.276 175.510 -0.135 0.000 1.133 279 N CA -0.151 52.807 53.050 -0.153 0.000 0.854 279 N CB -0.377 37.844 38.487 -0.443 0.000 1.041 279 N HN 0.690 nan 8.380 nan 0.000 0.510 280 L N 0.237 121.422 121.223 -0.064 0.000 2.013 280 L HA 0.015 4.357 4.340 0.003 0.000 0.212 280 L C -0.014 176.822 176.870 -0.057 0.000 1.073 280 L CA 1.372 56.180 54.840 -0.052 0.000 0.753 280 L CB -0.143 41.904 42.059 -0.020 0.000 0.890 280 L HN 0.027 nan 8.230 nan 0.000 0.432 281 V N 1.129 121.006 119.914 -0.063 0.000 2.398 281 V HA 0.448 4.569 4.120 0.003 0.000 0.286 281 V C 0.105 176.147 176.094 -0.087 0.000 1.026 281 V CA -0.595 61.673 62.300 -0.053 0.000 0.868 281 V CB 1.388 33.192 31.823 -0.032 0.000 0.982 281 V HN 0.254 nan 8.190 nan 0.000 0.443 282 R N 3.423 123.890 120.500 -0.056 0.000 2.854 282 R HA 0.655 4.997 4.340 0.003 0.000 0.271 282 R C -2.557 173.738 176.300 -0.009 0.000 0.994 282 R CA -1.753 54.312 56.100 -0.060 0.000 0.945 282 R CB 1.368 31.628 30.300 -0.067 0.000 1.194 282 R HN 0.506 nan 8.270 nan 0.000 0.476 283 P HA 0.078 nan 4.420 nan 0.000 0.268 283 P C -0.831 176.419 177.300 -0.084 0.000 1.205 283 P CA -0.174 62.915 63.100 -0.017 0.000 0.771 283 P CB 0.521 32.242 31.700 0.035 0.000 0.858 284 R N 4.069 124.463 120.500 -0.177 0.000 2.480 284 R HA 0.014 4.355 4.340 0.003 0.000 0.303 284 R C -1.288 174.811 176.300 -0.334 0.000 0.985 284 R CA -0.727 55.127 56.100 -0.411 0.000 1.051 284 R CB 0.099 29.901 30.300 -0.830 0.000 0.935 284 R HN 0.465 nan 8.270 nan 0.000 0.410 285 P HA -0.072 nan 4.420 nan 0.000 0.231 285 P C -0.215 177.074 177.300 -0.019 0.000 1.168 285 P CA 0.465 63.458 63.100 -0.177 0.000 0.779 285 P CB 0.192 31.599 31.700 -0.489 0.000 0.844 286 F N -0.181 119.696 119.950 -0.123 0.000 3.090 286 F HA -0.200 4.329 4.527 0.003 0.000 0.282 286 F C 1.328 176.987 175.800 -0.235 0.000 0.923 286 F CA 1.143 59.062 58.000 -0.136 0.000 0.977 286 F CB -2.989 35.943 39.000 -0.114 0.000 0.954 286 F HN 0.035 nan 8.300 nan 0.000 0.695 287 T N -2.873 111.619 114.554 -0.103 0.000 3.051 287 T HA -0.162 4.190 4.350 0.003 0.000 0.269 287 T C 1.725 176.086 174.700 -0.566 0.000 1.127 287 T CA 1.027 63.068 62.100 -0.099 0.000 1.107 287 T CB -0.163 68.830 68.868 0.209 0.000 0.898 287 T HN 0.649 nan 8.240 nan 0.000 0.517 288 E N 1.534 121.008 120.200 -1.210 0.000 2.204 288 E HA -0.089 4.263 4.350 0.003 0.000 0.195 288 E C 1.990 178.132 176.600 -0.763 0.000 0.990 288 E CA 0.762 56.101 56.400 -1.769 0.000 0.821 288 E CB -0.870 27.938 29.700 -1.488 0.000 0.750 288 E HN 0.484 nan 8.360 nan 0.000 0.477 289 V N 1.640 121.275 119.914 -0.466 0.000 2.427 289 V HA -0.221 3.901 4.120 0.003 0.000 0.248 289 V C 2.529 178.586 176.094 -0.061 0.000 1.051 289 V CA 1.849 64.017 62.300 -0.220 0.000 1.048 289 V CB -0.549 31.160 31.823 -0.190 0.000 0.666 289 V HN 0.261 nan 8.190 nan 0.000 0.456 290 S N -0.045 115.580 115.700 -0.124 0.000 2.370 290 S HA -0.205 4.267 4.470 0.003 0.000 0.226 290 S C 2.167 176.725 174.600 -0.070 0.000 1.033 290 S CA 1.564 59.730 58.200 -0.055 0.000 1.011 290 S CB -0.389 62.798 63.200 -0.021 0.000 0.852 290 S HN 0.669 nan 8.310 nan 0.000 0.457 291 A N 1.073 123.806 122.820 -0.146 0.000 1.872 291 A HA 0.038 4.360 4.320 0.003 0.000 0.214 291 A C 2.075 179.569 177.584 -0.150 0.000 1.187 291 A CA 1.184 53.175 52.037 -0.077 0.000 0.614 291 A CB -0.776 18.292 19.000 0.113 0.000 0.826 291 A HN 0.422 nan 8.150 nan 0.000 0.442 292 L N -1.400 119.657 121.223 -0.277 0.000 2.081 292 L HA -0.163 4.179 4.340 0.003 0.000 0.212 292 L C 1.775 178.257 176.870 -0.646 0.000 1.080 292 L CA 1.935 56.426 54.840 -0.582 0.000 0.754 292 L CB -0.644 40.867 42.059 -0.913 0.000 0.893 292 L HN 0.497 nan 8.230 nan 0.000 0.433 293 Y N -0.850 119.312 120.300 -0.229 0.000 2.458 293 Y HA 0.416 4.970 4.550 0.006 0.000 0.256 293 Y C 1.566 177.322 175.900 -0.240 0.000 1.159 293 Y CA -0.155 57.783 58.100 -0.270 0.000 1.261 293 Y CB -0.568 37.735 38.460 -0.262 0.000 1.119 293 Y HN 0.137 nan 8.280 nan 0.000 0.524 294 G N 0.024 108.769 108.800 -0.093 0.000 2.616 294 G HA2 -0.012 3.950 3.960 0.003 0.000 0.268 294 G HA3 -0.012 3.950 3.960 0.003 0.000 0.268 294 G C 0.559 175.395 174.900 -0.106 0.000 1.213 294 G CA -0.348 44.694 45.100 -0.096 0.000 0.926 294 G HN 0.337 nan 8.290 nan 0.000 0.523 295 N N -0.411 118.237 118.700 -0.085 0.000 2.043 295 N HA -0.157 4.585 4.740 0.003 0.000 0.193 295 N C 2.184 177.670 175.510 -0.039 0.000 1.037 295 N CA 1.396 54.413 53.050 -0.054 0.000 0.851 295 N CB -0.020 38.448 38.487 -0.032 0.000 1.027 295 N HN 0.447 nan 8.380 nan 0.000 0.422 296 K N 0.683 121.037 120.400 -0.076 0.000 2.032 296 K HA -0.064 4.258 4.320 0.003 0.000 0.209 296 K C 2.045 178.674 176.600 0.048 0.000 1.048 296 K CA 1.356 57.626 56.287 -0.029 0.000 0.927 296 K CB -0.058 32.377 32.500 -0.109 0.000 0.712 296 K HN 0.208 nan 8.250 nan 0.000 0.441 297 M N 0.634 120.241 119.600 0.012 0.000 2.319 297 M HA -0.089 4.393 4.480 0.003 0.000 0.265 297 M C 2.241 178.639 176.300 0.164 0.000 1.068 297 M CA 1.271 56.685 55.300 0.190 0.000 1.118 297 M CB -0.248 32.398 32.600 0.077 0.000 1.395 297 M HN 0.173 nan 8.290 nan 0.000 0.435 298 S N 0.122 115.846 115.700 0.041 0.000 2.447 298 S HA -0.096 4.375 4.470 0.003 0.000 0.233 298 S C 1.869 176.584 174.600 0.192 0.000 1.006 298 S CA 1.306 59.555 58.200 0.083 0.000 0.957 298 S CB -0.678 62.465 63.200 -0.097 0.000 0.773 298 S HN 0.556 nan 8.310 nan 0.000 0.507 299 S N 0.284 116.049 115.700 0.107 0.000 2.496 299 S HA 0.153 4.625 4.470 0.003 0.000 0.224 299 S C 1.473 176.081 174.600 0.014 0.000 0.996 299 S CA 0.485 58.730 58.200 0.075 0.000 0.927 299 S CB -0.191 63.047 63.200 0.063 0.000 0.774 299 S HN 0.394 nan 8.310 nan 0.000 0.524 300 V N -0.981 118.923 119.914 -0.016 0.000 2.854 300 V HA 0.321 4.443 4.120 0.003 0.000 0.236 300 V C 0.311 176.203 176.094 -0.337 0.000 1.157 300 V CA -0.152 62.014 62.300 -0.224 0.000 1.187 300 V CB -0.330 31.276 31.823 -0.361 0.000 0.949 300 V HN 0.511 nan 8.190 nan 0.000 0.488 301 W N 0.089 121.357 121.300 -0.053 0.000 2.381 301 W HA 0.433 5.090 4.660 -0.004 0.000 0.329 301 W C 0.943 177.441 176.519 -0.035 0.000 1.157 301 W CA -0.193 57.074 57.345 -0.131 0.000 1.240 301 W CB 0.778 30.008 29.460 -0.383 0.000 1.199 301 W HN -0.190 nan 8.180 nan 0.000 0.579 302 S N 2.079 117.915 115.700 0.228 0.000 2.618 302 S HA 0.439 4.911 4.470 0.003 0.000 0.242 302 S C 0.729 175.436 174.600 0.179 0.000 0.972 302 S CA 0.383 58.663 58.200 0.134 0.000 1.004 302 S CB -0.648 62.668 63.200 0.192 0.000 0.778 302 S HN 0.922 nan 8.310 nan 0.000 0.459 303 G N 0.312 109.174 108.800 0.104 0.000 2.482 303 G HA2 0.296 4.258 3.960 0.003 0.000 0.214 303 G HA3 0.296 4.258 3.960 0.003 0.000 0.214 303 G C -0.191 174.687 174.900 -0.038 0.000 1.271 303 G CA -0.434 44.615 45.100 -0.085 0.000 0.944 303 G HN 1.064 nan 8.290 nan 0.000 0.568 304 G N -2.080 106.840 108.800 0.201 0.000 2.356 304 G HA2 0.663 4.624 3.960 0.003 0.000 0.294 304 G HA3 0.663 4.624 3.960 0.003 0.000 0.294 304 G C -2.015 173.255 174.900 0.618 0.000 1.423 304 G CA -0.128 45.257 45.100 0.474 0.000 0.806 304 G HN 1.359 nan 8.290 nan 0.000 0.527 305 L N 0.757 122.316 121.223 0.560 0.000 2.356 305 L HA 0.759 5.101 4.340 0.003 0.000 0.277 305 L C 0.774 177.523 176.870 -0.202 0.000 0.996 305 L CA -0.651 54.337 54.840 0.247 0.000 0.822 305 L CB 1.783 43.955 42.059 0.189 0.000 1.256 305 L HN 0.934 nan 8.230 nan 0.000 0.413 306 A N 2.254 124.754 122.820 -0.535 0.000 2.407 306 A HA 0.358 4.680 4.320 0.003 0.000 0.248 306 A C -1.148 176.319 177.584 -0.194 0.000 1.082 306 A CA 0.107 51.598 52.037 -0.910 0.000 0.785 306 A CB 0.058 18.643 19.000 -0.692 0.000 1.020 306 A HN 0.650 nan 8.150 nan 0.000 0.489 307 Y N 2.855 123.076 120.300 -0.131 0.000 2.356 307 Y HA 0.565 5.118 4.550 0.005 0.000 0.334 307 Y C -0.172 175.856 175.900 0.213 0.000 0.958 307 Y CA -0.516 57.634 58.100 0.084 0.000 1.196 307 Y CB 0.962 39.491 38.460 0.114 0.000 1.137 307 Y HN 0.872 nan 8.280 nan 0.000 0.485 308 M N 3.257 122.780 119.600 -0.129 0.000 3.213 308 M HA 0.381 4.863 4.480 0.003 0.000 0.278 308 M C -0.704 175.562 176.300 -0.057 0.000 1.332 308 M CA -0.801 54.331 55.300 -0.280 0.000 0.810 308 M CB 1.271 33.379 32.600 -0.820 0.000 1.676 308 M HN 0.373 nan 8.290 nan 0.000 0.463 309 Y N 0.764 120.973 120.300 -0.152 0.000 2.109 309 Y HA 0.267 4.819 4.550 0.002 0.000 0.285 309 Y C -0.135 175.630 175.900 -0.226 0.000 1.131 309 Y CA 1.501 59.480 58.100 -0.202 0.000 1.121 309 Y CB 0.156 38.457 38.460 -0.265 0.000 0.987 309 Y HN 0.428 nan 8.280 nan 0.000 0.495 310 F N 1.751 121.703 119.950 0.003 0.000 2.396 310 F HA 0.265 4.793 4.527 0.003 0.000 0.343 310 F C 0.258 176.010 175.800 -0.079 0.000 1.104 310 F CA -0.876 57.065 58.000 -0.098 0.000 1.161 310 F CB 0.541 39.524 39.000 -0.029 0.000 1.146 310 F HN -0.051 nan 8.300 nan 0.000 0.522 311 E N 2.205 122.477 120.200 0.121 0.000 2.223 311 E HA 0.161 4.513 4.350 0.003 0.000 0.282 311 E C -0.878 175.775 176.600 0.088 0.000 1.046 311 E CA 0.066 56.516 56.400 0.083 0.000 0.857 311 E CB 0.595 30.313 29.700 0.031 0.000 1.055 311 E HN 0.602 nan 8.360 nan 0.000 0.409 312 E N 3.803 124.060 120.200 0.095 0.000 3.846 312 E HA 0.129 4.481 4.350 0.003 0.000 0.216 312 E C -0.835 175.803 176.600 0.064 0.000 1.092 312 E CA -0.039 56.402 56.400 0.067 0.000 1.370 312 E CB 0.032 29.773 29.700 0.068 0.000 1.227 312 E HN 0.714 nan 8.360 nan 0.000 0.442 313 E N 0.287 120.516 120.200 0.048 0.000 2.791 313 E HA -0.245 4.107 4.350 0.003 0.000 0.271 313 E C 0.155 176.784 176.600 0.048 0.000 1.044 313 E CA 0.775 57.195 56.400 0.033 0.000 0.814 313 E CB -0.987 28.725 29.700 0.021 0.000 1.400 313 E HN 0.455 nan 8.360 nan 0.000 0.423 314 N N -0.749 118.000 118.700 0.082 0.000 2.143 314 N HA 0.069 4.811 4.740 0.003 0.000 0.222 314 N C -0.263 175.261 175.510 0.024 0.000 1.264 314 N CA 0.381 53.510 53.050 0.131 0.000 0.897 314 N CB 0.393 39.053 38.487 0.288 0.000 1.092 314 N HN 0.082 nan 8.380 nan 0.000 0.516 315 E N -0.576 119.612 120.200 -0.020 0.000 2.360 315 E HA -0.235 4.117 4.350 0.003 0.000 0.238 315 E C -0.903 175.549 176.600 -0.246 0.000 1.186 315 E CA 0.610 56.935 56.400 -0.124 0.000 0.719 315 E CB -2.242 27.350 29.700 -0.180 0.000 1.236 315 E HN 0.570 nan 8.360 nan 0.000 0.386 316 Y N -1.824 118.528 120.300 0.087 0.000 2.500 316 Y HA 0.341 4.892 4.550 0.000 0.000 0.246 316 Y C 1.700 177.645 175.900 0.076 0.000 1.146 316 Y CA 0.201 58.382 58.100 0.135 0.000 1.230 316 Y CB 1.059 39.688 38.460 0.283 0.000 1.214 316 Y HN 0.191 nan 8.280 nan 0.000 0.526 317 G N 0.067 108.956 108.800 0.147 0.000 2.507 317 G HA2 0.381 4.343 3.960 0.003 0.000 0.271 317 G HA3 0.381 4.343 3.960 0.003 0.000 0.271 317 G C 0.848 175.782 174.900 0.057 0.000 1.189 317 G CA 0.086 45.222 45.100 0.060 0.000 0.859 317 G HN 0.137 nan 8.290 nan 0.000 0.542 318 V N -1.075 118.843 119.914 0.006 0.000 3.644 318 V HA 0.384 4.506 4.120 0.003 0.000 0.267 318 V C 0.711 176.833 176.094 0.048 0.000 1.277 318 V CA 0.793 63.149 62.300 0.093 0.000 1.096 318 V CB -0.665 31.236 31.823 0.130 0.000 0.828 318 V HN 0.933 nan 8.190 nan 0.000 0.446 319 V N -1.440 118.349 119.914 -0.209 0.000 3.078 319 V HA 0.894 5.016 4.120 0.003 0.000 0.311 319 V C -0.959 175.012 176.094 -0.205 0.000 1.138 319 V CA -0.967 61.153 62.300 -0.300 0.000 1.007 319 V CB 2.141 33.598 31.823 -0.609 0.000 1.045 319 V HN 0.386 nan 8.190 nan 0.000 0.432 320 K N 2.946 123.258 120.400 -0.147 0.000 2.397 320 K HA 0.659 4.981 4.320 0.003 0.000 0.253 320 K C -1.160 175.410 176.600 -0.050 0.000 0.932 320 K CA -0.673 55.580 56.287 -0.057 0.000 0.795 320 K CB 1.612 34.087 32.500 -0.041 0.000 1.159 320 K HN 0.727 nan 8.250 nan 0.000 0.424 321 I N 4.795 125.374 120.570 0.015 0.000 2.379 321 I HA 0.095 4.266 4.170 0.003 0.000 0.290 321 I C 0.414 176.524 176.117 -0.011 0.000 1.063 321 I CA -0.334 60.974 61.300 0.013 0.000 1.351 321 I CB -0.402 37.627 38.000 0.047 0.000 1.410 321 I HN 0.819 nan 8.210 nan 0.000 0.505 322 N N 5.223 123.911 118.700 -0.019 0.000 2.285 322 N HA 0.026 4.768 4.740 0.003 0.000 0.262 322 N C 0.444 175.949 175.510 -0.010 0.000 1.299 322 N CA -0.287 52.754 53.050 -0.016 0.000 0.930 322 N CB 0.464 38.941 38.487 -0.017 0.000 1.157 322 N HN 0.337 nan 8.380 nan 0.000 0.532 323 D N -1.690 118.705 120.400 -0.008 0.000 2.310 323 D HA -0.093 4.548 4.640 0.003 0.000 0.212 323 D C 0.349 176.648 176.300 -0.002 0.000 0.965 323 D CA 0.901 54.897 54.000 -0.006 0.000 0.879 323 D CB -0.332 40.464 40.800 -0.006 0.000 0.921 323 D HN 0.493 nan 8.370 nan 0.000 0.510 324 N N 0.729 119.429 118.700 0.002 0.000 2.314 324 N HA -0.045 4.696 4.740 0.003 0.000 0.200 324 N C -0.458 175.060 175.510 0.014 0.000 1.135 324 N CA 0.045 53.100 53.050 0.008 0.000 0.835 324 N CB 0.239 38.732 38.487 0.010 0.000 0.989 324 N HN -0.077 nan 8.380 nan 0.000 0.478 325 D N -1.792 118.615 120.400 0.012 0.000 3.059 325 D HA -0.152 4.490 4.640 0.003 0.000 0.220 325 D C 0.459 176.781 176.300 0.037 0.000 1.169 325 D CA 1.242 55.256 54.000 0.022 0.000 0.902 325 D CB -1.286 39.530 40.800 0.026 0.000 1.116 325 D HN 0.406 nan 8.370 nan 0.000 0.417 326 G N -0.510 108.304 108.800 0.023 0.000 2.522 326 G HA2 0.515 4.476 3.960 0.003 0.000 0.304 326 G HA3 0.515 4.476 3.960 0.003 0.000 0.304 326 G C 0.057 174.936 174.900 -0.035 0.000 1.210 326 G CA -0.432 44.680 45.100 0.022 0.000 0.960 326 G HN 0.096 nan 8.290 nan 0.000 0.497 327 V N 1.326 121.169 119.914 -0.117 0.000 2.383 327 V HA 0.230 4.352 4.120 0.003 0.000 0.275 327 V C -0.767 175.154 176.094 -0.288 0.000 1.036 327 V CA -0.589 61.507 62.300 -0.341 0.000 0.889 327 V CB 1.304 32.544 31.823 -0.972 0.000 0.985 327 V HN 0.558 nan 8.190 nan 0.000 0.459 328 D N 4.711 124.975 120.400 -0.226 0.000 2.349 328 D HA 0.446 5.088 4.640 0.003 0.000 0.232 328 D C 0.029 176.197 176.300 -0.220 0.000 1.071 328 D CA -0.157 53.744 54.000 -0.166 0.000 0.832 328 D CB 1.757 42.500 40.800 -0.096 0.000 1.086 328 D HN 0.357 nan 8.370 nan 0.000 0.504 329 I N 2.827 123.253 120.570 -0.240 0.000 2.556 329 I HA 0.041 4.213 4.170 0.003 0.000 0.284 329 I C 0.449 176.494 176.117 -0.121 0.000 1.114 329 I CA -0.022 61.101 61.300 -0.295 0.000 1.418 329 I CB 0.495 38.236 38.000 -0.431 0.000 1.394 329 I HN 0.118 nan 8.210 nan 0.000 0.552 330 L N 7.925 129.127 121.223 -0.034 0.000 2.358 330 L HA 0.367 4.709 4.340 0.003 0.000 0.268 330 L C -1.503 175.426 176.870 0.098 0.000 1.032 330 L CA -1.613 53.243 54.840 0.027 0.000 0.805 330 L CB 0.664 42.738 42.059 0.026 0.000 1.253 330 L HN 0.349 nan 8.230 nan 0.000 0.452 331 P HA -0.160 nan 4.420 nan 0.000 0.217 331 P C 0.492 177.879 177.300 0.145 0.000 1.148 331 P CA 1.113 64.271 63.100 0.097 0.000 0.828 331 P CB 0.185 31.922 31.700 0.062 0.000 0.783 332 D N -1.988 118.510 120.400 0.163 0.000 2.218 332 D HA -0.143 4.499 4.640 0.003 0.000 0.204 332 D C 1.560 178.025 176.300 0.276 0.000 0.976 332 D CA 0.699 54.840 54.000 0.236 0.000 0.853 332 D CB -0.855 40.105 40.800 0.268 0.000 0.939 332 D HN 0.124 nan 8.370 nan 0.000 0.481 333 F N 2.332 122.340 119.950 0.096 0.000 2.069 333 F HA -0.248 4.281 4.527 0.004 0.000 0.298 333 F C 2.187 178.025 175.800 0.063 0.000 1.113 333 F CA 1.802 59.841 58.000 0.065 0.000 1.214 333 F CB -0.094 38.937 39.000 0.050 0.000 0.978 333 F HN -0.066 nan 8.300 nan 0.000 0.474 334 K N -0.402 120.213 120.400 0.358 0.000 2.147 334 K HA -0.182 4.140 4.320 0.003 0.000 0.205 334 K C 1.653 178.320 176.600 0.111 0.000 1.049 334 K CA 1.721 58.148 56.287 0.234 0.000 0.936 334 K CB -0.633 31.986 32.500 0.198 0.000 0.722 334 K HN 0.250 nan 8.250 nan 0.000 0.446 335 N N 1.266 120.043 118.700 0.128 0.000 2.142 335 N HA -0.120 4.622 4.740 0.003 0.000 0.186 335 N C 1.776 177.304 175.510 0.029 0.000 1.023 335 N CA 0.893 54.019 53.050 0.127 0.000 0.852 335 N CB -0.393 38.223 38.487 0.215 0.000 0.998 335 N HN 0.133 nan 8.380 nan 0.000 0.424 336 L N 2.055 123.215 121.223 -0.104 0.000 2.017 336 L HA -0.099 4.243 4.340 0.003 0.000 0.208 336 L C 2.214 178.840 176.870 -0.406 0.000 1.073 336 L CA 1.760 56.258 54.840 -0.570 0.000 0.745 336 L CB -0.666 40.850 42.059 -0.905 0.000 0.894 336 L HN 0.089 nan 8.230 nan 0.000 0.432 337 K N -0.320 119.921 120.400 -0.265 0.000 2.032 337 K HA -0.295 4.027 4.320 0.003 0.000 0.209 337 K C 2.348 178.919 176.600 -0.048 0.000 1.048 337 K CA 2.129 58.338 56.287 -0.130 0.000 0.927 337 K CB -0.206 32.245 32.500 -0.082 0.000 0.712 337 K HN 0.321 nan 8.250 nan 0.000 0.441 338 K N 0.301 120.681 120.400 -0.033 0.000 2.057 338 K HA -0.135 4.187 4.320 0.003 0.000 0.206 338 K C 1.963 178.541 176.600 -0.036 0.000 1.050 338 K CA 1.402 57.683 56.287 -0.010 0.000 0.935 338 K CB 0.114 32.625 32.500 0.020 0.000 0.715 338 K HN 0.159 nan 8.250 nan 0.000 0.439 339 E N 0.075 120.221 120.200 -0.090 0.000 2.047 339 E HA -0.164 4.188 4.350 0.003 0.000 0.191 339 E C 1.977 178.506 176.600 -0.118 0.000 0.987 339 E CA 1.056 57.381 56.400 -0.125 0.000 0.799 339 E CB -0.246 29.340 29.700 -0.189 0.000 0.752 339 E HN 0.275 nan 8.360 nan 0.000 0.449 340 F N 1.177 121.024 119.950 -0.172 0.000 2.161 340 F HA -0.125 4.404 4.527 0.003 0.000 0.300 340 F C 2.455 178.114 175.800 -0.234 0.000 1.089 340 F CA 0.822 58.669 58.000 -0.255 0.000 1.282 340 F CB -1.097 37.754 39.000 -0.248 0.000 1.010 340 F HN -0.017 nan 8.300 nan 0.000 0.485 341 A N -0.655 122.183 122.820 0.028 0.000 1.972 341 A HA -0.222 4.100 4.320 0.003 0.000 0.219 341 A C 2.305 179.859 177.584 -0.049 0.000 1.169 341 A CA 1.784 53.806 52.037 -0.023 0.000 0.635 341 A CB -0.653 18.340 19.000 -0.012 0.000 0.810 341 A HN 0.355 nan 8.150 nan 0.000 0.446 342 K N -0.401 119.971 120.400 -0.047 0.000 2.243 342 K HA 0.208 4.530 4.320 0.003 0.000 0.201 342 K C 0.746 177.296 176.600 -0.083 0.000 1.051 342 K CA 0.573 56.829 56.287 -0.052 0.000 0.970 342 K CB -0.167 32.313 32.500 -0.033 0.000 0.755 342 K HN 0.379 nan 8.250 nan 0.000 0.465 343 A N 2.100 124.845 122.820 -0.126 0.000 2.484 343 A HA 0.020 4.342 4.320 0.003 0.000 0.268 343 A C -0.728 176.706 177.584 -0.249 0.000 1.114 343 A CA 0.170 52.081 52.037 -0.210 0.000 0.780 343 A CB 0.137 18.878 19.000 -0.433 0.000 1.061 343 A HN 0.282 nan 8.150 nan 0.000 0.505 344 D N 4.038 124.328 120.400 -0.184 0.000 2.513 344 D HA 0.304 4.946 4.640 0.003 0.000 0.295 344 D C -2.638 173.537 176.300 -0.209 0.000 1.202 344 D CA -1.624 52.268 54.000 -0.180 0.000 0.849 344 D CB 0.995 41.727 40.800 -0.114 0.000 1.116 344 D HN 0.291 nan 8.370 nan 0.000 0.502 345 P HA 0.102 nan 4.420 nan 0.000 0.267 345 P C -0.497 176.571 177.300 -0.387 0.000 1.205 345 P CA -0.278 62.506 63.100 -0.526 0.000 0.765 345 P CB 0.677 31.609 31.700 -1.281 0.000 0.828 346 K N 2.676 122.945 120.400 -0.218 0.000 2.263 346 K HA 0.465 4.787 4.320 0.003 0.000 0.282 346 K C 0.791 177.429 176.600 0.062 0.000 1.089 346 K CA -0.248 56.008 56.287 -0.053 0.000 0.907 346 K CB 1.284 33.771 32.500 -0.022 0.000 1.148 346 K HN 0.571 nan 8.250 nan 0.000 0.470 347 G N 2.122 111.048 108.800 0.210 0.000 2.753 347 G HA2 0.719 4.680 3.960 0.003 0.000 0.285 347 G HA3 0.719 4.680 3.960 0.003 0.000 0.285 347 G C -0.293 174.727 174.900 0.200 0.000 1.344 347 G CA -0.863 44.449 45.100 0.354 0.000 1.050 347 G HN 0.588 nan 8.290 nan 0.000 0.532 348 I N -1.907 118.769 120.570 0.176 0.000 2.646 348 I HA 0.634 4.806 4.170 0.003 0.000 0.299 348 I C 0.331 176.624 176.117 0.293 0.000 1.036 348 I CA -0.923 60.491 61.300 0.190 0.000 1.074 348 I CB 2.250 40.357 38.000 0.178 0.000 1.258 348 I HN 0.568 nan 8.210 nan 0.000 0.430 349 T N -0.431 114.265 114.554 0.236 0.000 2.868 349 T HA 0.183 4.535 4.350 0.003 0.000 0.292 349 T C 0.830 175.587 174.700 0.095 0.000 1.028 349 T CA -0.165 62.067 62.100 0.220 0.000 1.059 349 T CB 1.716 70.649 68.868 0.109 0.000 0.991 349 T HN 0.914 nan 8.240 nan 0.000 0.531 350 E N 0.587 120.636 120.200 -0.253 0.000 2.085 350 E HA -0.243 4.109 4.350 0.003 0.000 0.194 350 E C 1.678 178.087 176.600 -0.319 0.000 0.994 350 E CA 1.690 57.581 56.400 -0.848 0.000 0.801 350 E CB -0.038 29.161 29.700 -0.836 0.000 0.743 350 E HN 0.815 nan 8.360 nan 0.000 0.453 351 E N 0.629 120.735 120.200 -0.155 0.000 2.072 351 E HA -0.221 4.131 4.350 0.003 0.000 0.191 351 E C 1.965 178.541 176.600 -0.041 0.000 0.985 351 E CA 1.638 57.986 56.400 -0.087 0.000 0.801 351 E CB -0.226 29.444 29.700 -0.050 0.000 0.750 351 E HN 0.542 nan 8.360 nan 0.000 0.452 352 E N -0.115 120.092 120.200 0.011 0.000 2.152 352 E HA -0.226 4.125 4.350 0.003 0.000 0.192 352 E C 1.866 178.522 176.600 0.093 0.000 0.983 352 E CA 0.703 57.132 56.400 0.048 0.000 0.818 352 E CB -0.413 29.329 29.700 0.070 0.000 0.758 352 E HN 0.338 nan 8.360 nan 0.000 0.467 353 Y N 1.868 122.158 120.300 -0.017 0.000 2.181 353 Y HA -0.105 4.447 4.550 0.003 0.000 0.288 353 Y C 1.982 177.865 175.900 -0.028 0.000 1.146 353 Y CA 1.344 59.452 58.100 0.013 0.000 1.164 353 Y CB -0.273 38.240 38.460 0.088 0.000 0.982 353 Y HN 0.002 nan 8.280 nan 0.000 0.515 354 L N -0.419 120.703 121.223 -0.169 0.000 2.083 354 L HA -0.200 4.142 4.340 0.003 0.000 0.209 354 L C 2.116 178.875 176.870 -0.184 0.000 1.083 354 L CA 1.992 56.688 54.840 -0.239 0.000 0.752 354 L CB -0.790 41.174 42.059 -0.159 0.000 0.899 354 L HN 0.367 nan 8.230 nan 0.000 0.433 355 T N -3.932 110.555 114.554 -0.111 0.000 3.235 355 T HA 0.334 4.686 4.350 0.003 0.000 0.251 355 T C 1.140 175.800 174.700 -0.066 0.000 1.060 355 T CA 0.389 62.443 62.100 -0.076 0.000 0.949 355 T CB 0.440 69.282 68.868 -0.044 0.000 1.020 355 T HN 0.253 nan 8.240 nan 0.000 0.564 356 A N 1.649 124.411 122.820 -0.098 0.000 1.944 356 A HA 0.384 4.706 4.320 0.003 0.000 0.207 356 A C 1.184 178.706 177.584 -0.102 0.000 1.265 356 A CA -0.056 51.941 52.037 -0.066 0.000 0.712 356 A CB 0.096 19.092 19.000 -0.006 0.000 0.915 356 A HN 0.496 nan 8.150 nan 0.000 0.470 365 V N 4.235 124.109 119.914 -0.068 0.000 2.488 365 V HA 0.343 4.464 4.120 0.003 0.000 0.277 365 V C 0.798 176.860 176.094 -0.053 0.000 1.046 365 V CA -0.350 61.910 62.300 -0.067 0.000 0.986 365 V CB 1.179 32.948 31.823 -0.090 0.000 0.989 365 V HN 0.881 nan 8.190 nan 0.000 0.475 366 E N 3.393 123.572 120.200 -0.035 0.000 2.376 366 E HA 0.064 4.416 4.350 0.003 0.000 0.266 366 E C -0.559 176.040 176.600 -0.002 0.000 1.009 366 E CA -0.574 55.818 56.400 -0.013 0.000 0.902 366 E CB 0.540 30.239 29.700 -0.003 0.000 0.972 366 E HN 0.794 nan 8.360 nan 0.000 0.439 367 c N 6.194 124.810 118.600 0.026 0.000 2.601 367 c HA 0.255 4.827 4.570 0.003 0.000 0.409 367 c C -2.009 172.151 174.090 0.117 0.000 1.293 367 c CA -1.345 55.036 56.329 0.087 0.000 2.101 367 c CB -0.325 42.268 42.510 0.138 0.000 2.639 367 c HN 0.690 nan 8.230 nan 0.000 0.592 368 P HA 0.066 nan 4.420 nan 0.000 0.265 368 P C 0.016 177.400 177.300 0.140 0.000 1.193 368 P CA 0.431 63.520 63.100 -0.018 0.000 0.765 368 P CB 0.226 31.638 31.700 -0.480 0.000 0.823 369 H N 3.054 122.173 119.070 0.083 0.000 2.757 369 H HA 0.188 4.745 4.556 0.001 0.000 0.370 369 H C 0.013 175.482 175.328 0.234 0.000 1.172 369 H CA -0.236 55.890 56.048 0.130 0.000 1.426 369 H CB 0.289 30.093 29.762 0.071 0.000 1.438 369 H HN 0.287 nan 8.280 nan 0.000 0.612 370 I N 1.270 121.935 120.570 0.158 0.000 2.474 370 I HA 0.327 4.498 4.170 0.003 0.000 0.287 370 I C 0.201 176.361 176.117 0.071 0.000 1.048 370 I CA -0.311 61.050 61.300 0.101 0.000 1.383 370 I CB 1.119 39.163 38.000 0.073 0.000 1.412 370 I HN 0.731 nan 8.210 nan 0.000 0.531 371 A N 6.279 129.127 122.820 0.047 0.000 2.402 371 A HA 0.514 4.836 4.320 0.003 0.000 0.291 371 A C -0.727 176.901 177.584 0.074 0.000 1.051 371 A CA -0.481 51.599 52.037 0.073 0.000 0.716 371 A CB 1.219 20.257 19.000 0.062 0.000 1.223 371 A HN 0.384 nan 8.150 nan 0.000 0.425 372 V N 2.229 122.183 119.914 0.067 0.000 2.617 372 V HA 0.375 4.497 4.120 0.003 0.000 0.304 372 V C 1.664 177.811 176.094 0.089 0.000 1.040 372 V CA 2.041 64.378 62.300 0.062 0.000 1.149 372 V CB 0.501 32.352 31.823 0.047 0.000 0.914 372 V HN 2.214 nan 8.190 nan 0.000 0.487 373 G N 3.361 112.227 108.800 0.111 0.000 2.184 373 G HA2 -0.225 3.737 3.960 0.003 0.000 0.264 373 G HA3 -0.225 3.737 3.960 0.003 0.000 0.264 373 G C 0.358 175.419 174.900 0.270 0.000 0.975 373 G CA 0.430 45.644 45.100 0.189 0.000 0.642 373 G HN 0.746 nan 8.290 nan 0.000 0.536 374 V N -2.226 117.801 119.914 0.188 0.000 3.279 374 V HA 0.492 4.614 4.120 0.003 0.000 0.213 374 V C 0.505 176.771 176.094 0.285 0.000 1.335 374 V CA 0.880 63.302 62.300 0.203 0.000 1.317 374 V CB 0.873 32.773 31.823 0.127 0.000 1.209 374 V HN 0.514 nan 8.190 nan 0.000 0.525 375 W N 1.957 123.238 121.300 -0.032 0.000 2.934 375 W HA 0.458 5.121 4.660 0.005 0.000 0.333 375 W C -1.189 175.286 176.519 -0.073 0.000 1.035 375 W CA -0.314 56.981 57.345 -0.082 0.000 1.256 375 W CB 1.944 31.312 29.460 -0.155 0.000 1.306 375 W HN 0.261 nan 8.180 nan 0.000 0.430 376 E N 3.621 123.424 120.200 -0.661 0.000 3.306 376 E HA 0.270 4.621 4.350 0.003 0.000 0.197 376 E C 0.077 176.351 176.600 -0.544 0.000 0.980 376 E CA -0.272 55.892 56.400 -0.394 0.000 1.259 376 E CB 1.212 30.856 29.700 -0.093 0.000 1.112 376 E HN 0.269 nan 8.360 nan 0.000 0.458 377 A N 1.820 124.022 122.820 -1.030 0.000 2.341 377 A HA 0.212 4.534 4.320 0.003 0.000 0.326 377 A C -0.039 177.352 177.584 -0.322 0.000 1.402 377 A CA -0.576 50.969 52.037 -0.819 0.000 0.957 377 A CB 0.211 18.312 19.000 -1.498 0.000 1.151 377 A HN 0.172 nan 8.150 nan 0.000 0.533 378 N N 1.546 120.174 118.700 -0.120 0.000 2.441 378 N HA -0.066 4.676 4.740 0.003 0.000 0.251 378 N C 1.009 176.620 175.510 0.168 0.000 1.242 378 N CA 0.350 53.417 53.050 0.027 0.000 0.898 378 N CB 0.828 39.314 38.487 -0.002 0.000 1.100 378 N HN 0.835 nan 8.380 nan 0.000 0.443 379 E N 2.244 122.546 120.200 0.170 0.000 2.150 379 E HA -0.094 4.258 4.350 0.003 0.000 0.193 379 E C -0.231 176.407 176.600 0.064 0.000 0.985 379 E CA 0.915 57.401 56.400 0.144 0.000 0.814 379 E CB 0.245 29.996 29.700 0.085 0.000 0.752 379 E HN 0.439 nan 8.360 nan 0.000 0.466 380 K N 1.290 121.733 120.400 0.072 0.000 2.339 380 K HA 0.199 4.521 4.320 0.003 0.000 0.286 380 K C -0.339 176.335 176.600 0.123 0.000 1.050 380 K CA -0.046 56.289 56.287 0.080 0.000 0.956 380 K CB 1.063 33.623 32.500 0.101 0.000 0.990 380 K HN 0.132 nan 8.250 nan 0.000 0.475 381 L N 4.800 126.012 121.223 -0.018 0.000 2.334 381 L HA 0.442 4.784 4.340 0.003 0.000 0.272 381 L C -1.959 174.559 176.870 -0.586 0.000 1.020 381 L CA -2.539 52.150 54.840 -0.253 0.000 0.812 381 L CB 1.153 43.069 42.059 -0.239 0.000 1.264 381 L HN 0.428 nan 8.230 nan 0.000 0.439 382 P HA 0.014 nan 4.420 nan 0.000 0.270 382 P C -0.750 176.303 177.300 -0.413 0.000 1.223 382 P CA -0.350 62.037 63.100 -1.189 0.000 0.785 382 P CB 0.314 31.437 31.700 -0.961 0.000 0.923 383 E N 0.837 120.892 120.200 -0.242 0.000 2.425 383 E HA 0.036 4.388 4.350 0.003 0.000 0.258 383 E C -0.613 175.971 176.600 -0.028 0.000 1.151 383 E CA -0.016 56.326 56.400 -0.097 0.000 0.958 383 E CB -0.510 29.150 29.700 -0.066 0.000 0.968 383 E HN 0.254 nan 8.360 nan 0.000 0.451 384 T N 3.884 118.428 114.554 -0.017 0.000 2.817 384 T HA 0.166 4.518 4.350 0.003 0.000 0.295 384 T C -2.228 172.451 174.700 -0.034 0.000 0.958 384 T CA -0.716 61.379 62.100 -0.009 0.000 1.157 384 T CB 0.351 69.234 68.868 0.025 0.000 0.898 384 T HN 0.341 nan 8.240 nan 0.000 0.536 385 P HA 0.096 nan 4.420 nan 0.000 0.265 385 P C -0.493 176.842 177.300 0.059 0.000 1.193 385 P CA -0.110 62.932 63.100 -0.097 0.000 0.765 385 P CB 0.404 31.938 31.700 -0.275 0.000 0.823 386 D N 2.626 123.047 120.400 0.035 0.000 2.472 386 D HA 0.109 4.751 4.640 0.003 0.000 0.234 386 D C 1.051 177.383 176.300 0.052 0.000 1.088 386 D CA -0.479 53.554 54.000 0.055 0.000 0.882 386 D CB 0.205 41.025 40.800 0.034 0.000 1.037 386 D HN 0.147 nan 8.370 nan 0.000 0.520 387 R N 1.821 122.349 120.500 0.047 0.000 2.127 387 R HA -0.111 4.231 4.340 0.003 0.000 0.238 387 R C 1.270 177.593 176.300 0.038 0.000 1.134 387 R CA 1.290 57.407 56.100 0.028 0.000 0.975 387 R CB 0.331 30.631 30.300 0.000 0.000 0.865 387 R HN 0.244 nan 8.270 nan 0.000 0.447 388 S N 0.276 116.003 115.700 0.044 0.000 2.377 388 S HA -0.073 4.398 4.470 0.003 0.000 0.223 388 S C 1.637 176.272 174.600 0.059 0.000 1.030 388 S CA 0.905 59.132 58.200 0.045 0.000 0.970 388 S CB -0.020 63.205 63.200 0.042 0.000 0.830 388 S HN 0.351 nan 8.310 nan 0.000 0.473 389 K N 0.823 121.266 120.400 0.073 0.000 2.002 389 K HA -0.138 4.184 4.320 0.003 0.000 0.209 389 K C 2.120 178.808 176.600 0.147 0.000 1.048 389 K CA 1.768 58.124 56.287 0.115 0.000 0.930 389 K CB -0.402 32.163 32.500 0.107 0.000 0.714 389 K HN 0.361 nan 8.250 nan 0.000 0.438 390 c N 0.564 119.239 118.600 0.126 0.000 2.440 390 c HA 0.017 4.589 4.570 0.003 0.000 0.278 390 c C 2.879 177.001 174.090 0.054 0.000 1.295 390 c CA 0.673 57.069 56.329 0.112 0.000 1.738 390 c CB -0.985 41.579 42.510 0.089 0.000 1.987 390 c HN 0.658 nan 8.230 nan 0.000 0.492 391 A N -0.818 122.028 122.820 0.045 0.000 2.024 391 A HA -0.242 4.080 4.320 0.003 0.000 0.220 391 A C 2.083 179.679 177.584 0.020 0.000 1.164 391 A CA 2.104 54.158 52.037 0.028 0.000 0.643 391 A CB -1.027 17.991 19.000 0.030 0.000 0.806 391 A HN 0.692 nan 8.150 nan 0.000 0.451 392 C N -0.853 118.465 119.300 0.030 0.000 2.425 392 C HA -0.054 4.408 4.460 0.003 0.000 0.277 392 C C 2.605 177.582 174.990 -0.021 0.000 1.280 392 C CA 0.961 59.989 59.018 0.018 0.000 1.744 392 C CB -1.431 26.337 27.740 0.047 0.000 1.989 392 C HN 0.655 nan 8.230 nan 0.000 0.491 393 L N 0.616 121.814 121.223 -0.041 0.000 2.046 393 L HA -0.169 4.172 4.340 0.003 0.000 0.208 393 L C 2.224 179.040 176.870 -0.090 0.000 1.077 393 L CA 1.523 56.301 54.840 -0.104 0.000 0.747 393 L CB -0.866 41.110 42.059 -0.138 0.000 0.896 393 L HN 0.304 nan 8.230 nan 0.000 0.432 394 D N -0.038 120.332 120.400 -0.050 0.000 2.221 394 D HA -0.177 4.465 4.640 0.003 0.000 0.204 394 D C 2.033 178.311 176.300 -0.037 0.000 0.982 394 D CA 1.189 55.169 54.000 -0.032 0.000 0.857 394 D CB 0.039 40.842 40.800 0.006 0.000 0.934 394 D HN 0.495 nan 8.370 nan 0.000 0.475 395 E N -0.509 119.668 120.200 -0.039 0.000 2.162 395 E HA 0.074 4.426 4.350 0.003 0.000 0.193 395 E C 2.206 178.767 176.600 -0.065 0.000 0.953 395 E CA 0.175 56.554 56.400 -0.035 0.000 0.849 395 E CB 0.369 30.061 29.700 -0.013 0.000 0.810 395 E HN 0.379 nan 8.360 nan 0.000 0.470 396 I N -1.606 118.918 120.570 -0.075 0.000 3.708 396 I HA 0.155 4.327 4.170 0.003 0.000 0.302 396 I C 0.529 176.569 176.117 -0.128 0.000 1.255 396 I CA -0.178 61.072 61.300 -0.083 0.000 1.362 396 I CB 0.262 38.231 38.000 -0.051 0.000 1.100 396 I HN -0.164 nan 8.210 nan 0.000 0.434 397 L N 3.682 124.808 121.223 -0.163 0.000 2.455 397 L HA 0.152 4.493 4.340 0.003 0.000 0.272 397 L C -1.053 175.628 176.870 -0.316 0.000 1.174 397 L CA -1.113 53.605 54.840 -0.204 0.000 0.869 397 L CB 0.261 42.192 42.059 -0.213 0.000 1.130 397 L HN 0.020 nan 8.230 nan 0.000 0.474 398 P HA -0.063 nan 4.420 nan 0.000 0.219 398 P C 0.111 176.930 177.300 -0.800 0.000 1.150 398 P CA 0.697 63.428 63.100 -0.614 0.000 0.814 398 P CB 0.251 31.780 31.700 -0.286 0.000 0.787 399 c N 1.373 119.666 118.600 -0.512 0.000 2.369 399 c HA 0.540 5.111 4.570 0.003 0.000 0.322 399 c C 0.114 173.944 174.090 -0.433 0.000 1.258 399 c CA -0.501 55.551 56.329 -0.462 0.000 1.487 399 c CB 1.564 43.887 42.510 -0.312 0.000 2.165 399 c HN 0.165 nan 8.230 nan 0.000 0.483 400 E N 2.175 122.023 120.200 -0.587 0.000 2.343 400 E HA 0.594 4.946 4.350 0.003 0.000 0.270 400 E C -1.321 175.064 176.600 -0.359 0.000 0.895 400 E CA -0.556 55.517 56.400 -0.545 0.000 0.767 400 E CB 2.600 31.792 29.700 -0.846 0.000 1.248 400 E HN 0.548 nan 8.360 nan 0.000 0.440 401 I N 1.537 122.020 120.570 -0.145 0.000 2.436 401 I HA 0.196 4.368 4.170 0.003 0.000 0.289 401 I C 0.327 176.486 176.117 0.070 0.000 1.010 401 I CA -1.214 60.078 61.300 -0.014 0.000 1.098 401 I CB 1.818 39.787 38.000 -0.051 0.000 1.266 401 I HN 0.262 nan 8.210 nan 0.000 0.434 402 V N 4.093 124.098 119.914 0.152 0.000 2.775 402 V HA 0.308 4.430 4.120 0.003 0.000 0.299 402 V C -1.967 174.061 176.094 -0.110 0.000 1.062 402 V CA -0.863 61.472 62.300 0.059 0.000 1.063 402 V CB 0.647 32.579 31.823 0.182 0.000 0.994 402 V HN 0.579 nan 8.190 nan 0.000 0.483 403 P HA 0.048 nan 4.420 nan 0.000 0.218 403 P C 0.311 177.451 177.300 -0.267 0.000 1.149 403 P CA 0.805 63.697 63.100 -0.346 0.000 0.817 403 P CB -0.075 31.300 31.700 -0.542 0.000 0.785 410 K N -0.045 120.194 120.400 -0.268 0.000 2.026 410 K HA -0.018 4.304 4.320 0.003 0.000 0.208 410 K C 2.060 178.426 176.600 -0.390 0.000 1.048 410 K CA 1.522 57.534 56.287 -0.458 0.000 0.929 410 K CB -0.292 31.937 32.500 -0.451 0.000 0.713 410 K HN 0.342 nan 8.250 nan 0.000 0.439 411 Y N 1.784 122.032 120.300 -0.085 0.000 2.097 411 Y HA -0.222 4.330 4.550 0.003 0.000 0.282 411 Y C 2.257 178.218 175.900 0.100 0.000 1.152 411 Y CA 1.347 59.448 58.100 0.001 0.000 1.136 411 Y CB -0.630 37.912 38.460 0.136 0.000 0.975 411 Y HN 0.179 nan 8.280 nan 0.000 0.498 412 E N -0.175 120.197 120.200 0.287 0.000 2.058 412 E HA -0.270 4.082 4.350 0.003 0.000 0.194 412 E C 2.186 178.888 176.600 0.170 0.000 0.997 412 E CA 1.417 57.967 56.400 0.249 0.000 0.801 412 E CB -0.215 29.570 29.700 0.142 0.000 0.746 412 E HN 0.565 nan 8.360 nan 0.000 0.450 413 E N -0.081 120.124 120.200 0.009 0.000 2.077 413 E HA -0.199 4.152 4.350 0.003 0.000 0.193 413 E C 1.795 178.457 176.600 0.103 0.000 0.989 413 E CA 0.989 57.366 56.400 -0.039 0.000 0.800 413 E CB 0.015 29.565 29.700 -0.251 0.000 0.746 413 E HN 0.260 nan 8.360 nan 0.000 0.452 414 Y N -0.637 119.698 120.300 0.058 0.000 2.263 414 Y HA -0.118 4.434 4.550 0.003 0.000 0.292 414 Y C 1.996 177.928 175.900 0.053 0.000 1.130 414 Y CA 0.586 58.705 58.100 0.032 0.000 1.179 414 Y CB -0.645 37.754 38.460 -0.102 0.000 0.998 414 Y HN 0.112 nan 8.280 nan 0.000 0.532 415 F N -0.099 120.015 119.950 0.274 0.000 2.102 415 F HA -0.205 4.325 4.527 0.003 0.000 0.298 415 F C 2.550 178.429 175.800 0.132 0.000 1.105 415 F CA 1.569 59.670 58.000 0.168 0.000 1.239 415 F CB -1.080 37.991 39.000 0.119 0.000 0.991 415 F HN -0.143 nan 8.300 nan 0.000 0.474 416 S N -0.699 115.196 115.700 0.325 0.000 2.365 416 S HA -0.297 4.175 4.470 0.003 0.000 0.225 416 S C 1.866 176.593 174.600 0.212 0.000 1.039 416 S CA 1.691 60.020 58.200 0.214 0.000 1.033 416 S CB -0.951 62.351 63.200 0.170 0.000 0.887 416 S HN 0.496 nan 8.310 nan 0.000 0.447 417 Y N 2.180 122.565 120.300 0.142 0.000 2.114 417 Y HA -0.088 4.464 4.550 0.003 0.000 0.284 417 Y C 1.939 177.899 175.900 0.099 0.000 1.143 417 Y CA 1.324 59.495 58.100 0.117 0.000 1.135 417 Y CB -0.593 37.955 38.460 0.147 0.000 0.980 417 Y HN 0.133 nan 8.280 nan 0.000 0.499 418 L N -1.143 120.049 121.223 -0.051 0.000 2.056 418 L HA -0.226 4.116 4.340 0.003 0.000 0.207 418 L C 2.372 179.190 176.870 -0.087 0.000 1.078 418 L CA 1.207 55.939 54.840 -0.180 0.000 0.749 418 L CB -0.735 41.328 42.059 0.006 0.000 0.901 418 L HN 0.292 nan 8.230 nan 0.000 0.433 419 c N -0.449 118.178 118.600 0.045 0.000 2.511 419 c HA -0.035 4.537 4.570 0.003 0.000 0.277 419 c C 2.823 176.915 174.090 0.004 0.000 1.451 419 c CA 0.831 57.192 56.329 0.052 0.000 1.735 419 c CB -1.332 41.243 42.510 0.109 0.000 1.704 419 c HN 0.639 nan 8.230 nan 0.000 0.571 420 S N -0.349 115.332 115.700 -0.033 0.000 2.517 420 S HA 0.099 4.571 4.470 0.003 0.000 0.214 420 S C 1.547 176.100 174.600 -0.078 0.000 0.991 420 S CA 0.347 58.525 58.200 -0.038 0.000 0.906 420 S CB -0.055 63.136 63.200 -0.015 0.000 0.789 420 S HN 0.513 nan 8.310 nan 0.000 0.513 421 K N 1.244 121.562 120.400 -0.137 0.000 2.350 421 K HA 0.345 4.667 4.320 0.003 0.000 0.196 421 K C 0.861 177.411 176.600 -0.084 0.000 1.084 421 K CA 0.734 56.936 56.287 -0.142 0.000 0.967 421 K CB 0.545 32.888 32.500 -0.262 0.000 0.950 421 K HN 0.509 nan 8.250 nan 0.000 0.512 422 V N -0.849 119.026 119.914 -0.066 0.000 3.074 422 V HA 0.459 4.580 4.120 0.003 0.000 0.314 422 V C -0.776 175.314 176.094 -0.007 0.000 1.117 422 V CA -1.302 60.981 62.300 -0.028 0.000 1.014 422 V CB 2.210 34.022 31.823 -0.019 0.000 1.057 422 V HN -0.081 nan 8.190 nan 0.000 0.438 423 D N 0.949 121.351 120.400 0.004 0.000 2.338 423 D HA 0.242 4.884 4.640 0.003 0.000 0.255 423 D C 0.492 176.810 176.300 0.029 0.000 1.237 423 D CA -0.047 53.961 54.000 0.013 0.000 0.883 423 D CB 0.963 41.770 40.800 0.013 0.000 1.087 423 D HN 0.732 nan 8.370 nan 0.000 0.485 424 c N 2.817 121.436 118.600 0.032 0.000 2.625 424 c HA 0.067 4.638 4.570 0.003 0.000 0.285 424 c C 2.350 176.462 174.090 0.036 0.000 1.279 424 c CA -0.309 56.049 56.329 0.048 0.000 1.698 424 c CB -1.466 41.078 42.510 0.056 0.000 1.821 424 c HN 0.605 nan 8.230 nan 0.000 0.600 425 S N 2.447 118.164 115.700 0.028 0.000 2.387 425 S HA -0.206 4.265 4.470 0.003 0.000 0.230 425 S C 1.602 176.231 174.600 0.048 0.000 1.035 425 S CA 2.134 60.347 58.200 0.021 0.000 1.014 425 S CB -0.334 62.874 63.200 0.013 0.000 0.836 425 S HN 0.893 nan 8.310 nan 0.000 0.466 426 D N 1.739 122.192 120.400 0.088 0.000 2.378 426 D HA -0.088 4.554 4.640 0.003 0.000 0.222 426 D C 1.278 177.687 176.300 0.182 0.000 0.980 426 D CA 0.489 54.579 54.000 0.150 0.000 0.907 426 D CB -0.553 40.394 40.800 0.244 0.000 0.899 426 D HN 0.694 nan 8.370 nan 0.000 0.527 427 I N -3.580 117.065 120.570 0.124 0.000 4.240 427 I HA 0.266 4.438 4.170 0.003 0.000 0.331 427 I C 0.105 176.244 176.117 0.036 0.000 1.381 427 I CA -0.608 60.756 61.300 0.108 0.000 1.136 427 I CB 0.152 38.216 38.000 0.108 0.000 1.137 427 I HN -0.221 nan 8.210 nan 0.000 0.411 428 L N 2.789 124.024 121.223 0.021 0.000 2.417 428 L HA 0.680 5.022 4.340 0.003 0.000 0.268 428 L C 0.250 177.162 176.870 0.071 0.000 1.158 428 L CA -0.414 54.422 54.840 -0.007 0.000 0.819 428 L CB 1.180 43.218 42.059 -0.035 0.000 1.112 428 L HN 0.302 nan 8.230 nan 0.000 0.458 429 A N 2.829 125.719 122.820 0.116 0.000 2.353 429 A HA 0.478 4.800 4.320 0.003 0.000 0.299 429 A C -0.967 176.781 177.584 0.272 0.000 1.089 429 A CA -0.590 51.649 52.037 0.336 0.000 0.736 429 A CB 1.016 20.377 19.000 0.602 0.000 1.195 429 A HN 0.648 nan 8.150 nan 0.000 0.447 430 N N 2.293 121.003 118.700 0.016 0.000 2.518 430 N HA 0.318 5.060 4.740 0.003 0.000 0.254 430 N C 0.937 176.380 175.510 -0.113 0.000 0.979 430 N CA 0.334 53.342 53.050 -0.070 0.000 0.930 430 N CB 1.712 40.083 38.487 -0.193 0.000 1.152 430 N HN 0.656 nan 8.380 nan 0.000 0.505 431 G N 2.424 111.348 108.800 0.207 0.000 2.650 431 G HA2 -0.121 3.841 3.960 0.003 0.000 0.214 431 G HA3 -0.121 3.841 3.960 0.003 0.000 0.214 431 G C 1.229 176.143 174.900 0.023 0.000 1.136 431 G CA 0.486 45.685 45.100 0.166 0.000 0.789 431 G HN 0.516 nan 8.290 nan 0.000 0.536 432 K N 0.257 120.640 120.400 -0.029 0.000 2.044 432 K HA -0.030 4.292 4.320 0.003 0.000 0.204 432 K C 2.598 179.136 176.600 -0.103 0.000 1.049 432 K CA 1.611 57.854 56.287 -0.074 0.000 0.945 432 K CB -0.154 32.283 32.500 -0.105 0.000 0.724 432 K HN 0.382 nan 8.250 nan 0.000 0.440 433 T N -2.708 111.758 114.554 -0.147 0.000 3.060 433 T HA 0.183 4.535 4.350 0.003 0.000 0.249 433 T C 1.236 175.815 174.700 -0.202 0.000 1.079 433 T CA 0.280 62.290 62.100 -0.150 0.000 1.013 433 T CB 0.480 69.255 68.868 -0.156 0.000 0.975 433 T HN 0.321 nan 8.240 nan 0.000 0.518 434 G N 1.827 110.443 108.800 -0.308 0.000 2.246 434 G HA2 -0.216 3.746 3.960 0.003 0.000 0.273 434 G HA3 -0.216 3.746 3.960 0.003 0.000 0.273 434 G C -0.474 174.013 174.900 -0.687 0.000 1.055 434 G CA 0.019 44.865 45.100 -0.423 0.000 0.851 434 G HN 0.698 nan 8.290 nan 0.000 0.500 435 E N -0.554 119.134 120.200 -0.854 0.000 2.165 435 E HA 0.597 4.948 4.350 0.003 0.000 0.266 435 E C -1.086 175.081 176.600 -0.722 0.000 0.889 435 E CA -0.798 55.246 56.400 -0.593 0.000 0.756 435 E CB 1.252 30.773 29.700 -0.297 0.000 1.131 435 E HN 0.347 nan 8.360 nan 0.000 0.411 436 Y N 0.594 120.879 120.300 -0.025 0.000 2.346 436 Y HA 0.416 4.967 4.550 0.002 0.000 0.332 436 Y C 0.735 176.628 175.900 -0.011 0.000 0.985 436 Y CA -1.097 57.001 58.100 -0.004 0.000 1.112 436 Y CB 1.906 40.356 38.460 -0.016 0.000 1.170 436 Y HN 0.626 nan 8.280 nan 0.000 0.447 437 G N 1.036 109.912 108.800 0.126 0.000 2.606 437 G HA2 0.061 4.023 3.960 0.003 0.000 0.252 437 G HA3 0.061 4.023 3.960 0.003 0.000 0.252 437 G C 0.777 175.694 174.900 0.029 0.000 1.206 437 G CA -0.328 44.813 45.100 0.068 0.000 0.861 437 G HN 0.864 nan 8.290 nan 0.000 0.561 438 E N 0.069 120.232 120.200 -0.061 0.000 2.118 438 E HA -0.142 4.210 4.350 0.003 0.000 0.195 438 E C 0.742 177.044 176.600 -0.497 0.000 0.992 438 E CA 1.097 57.309 56.400 -0.312 0.000 0.804 438 E CB -0.101 29.321 29.700 -0.463 0.000 0.741 438 E HN 0.475 nan 8.360 nan 0.000 0.458 439 F N 0.071 120.045 119.950 0.039 0.000 2.708 439 F HA 0.170 4.698 4.527 0.003 0.000 0.300 439 F C 1.757 177.579 175.800 0.037 0.000 1.118 439 F CA 0.044 58.063 58.000 0.032 0.000 1.307 439 F CB 0.675 39.692 39.000 0.028 0.000 0.986 439 F HN -0.014 nan 8.300 nan 0.000 0.522 440 S N -0.851 114.937 115.700 0.147 0.000 2.507 440 S HA -0.165 4.307 4.470 0.003 0.000 0.235 440 S C 1.442 176.105 174.600 0.105 0.000 0.988 440 S CA 1.125 59.406 58.200 0.135 0.000 0.944 440 S CB -0.427 62.874 63.200 0.169 0.000 0.762 440 S HN 0.540 nan 8.310 nan 0.000 0.526 441 D N 0.068 120.510 120.400 0.071 0.000 2.339 441 D HA 0.104 4.746 4.640 0.003 0.000 0.217 441 D C 0.476 176.779 176.300 0.004 0.000 1.050 441 D CA -0.279 53.723 54.000 0.004 0.000 0.856 441 D CB -0.760 40.015 40.800 -0.041 0.000 0.922 441 D HN 0.343 nan 8.370 nan 0.000 0.518 442 c N 1.300 119.944 118.600 0.073 0.000 2.470 442 c HA 0.475 5.047 4.570 0.003 0.000 0.350 442 c C 1.260 175.367 174.090 0.029 0.000 1.341 442 c CA -0.643 55.727 56.329 0.069 0.000 2.440 442 c CB 1.069 43.656 42.510 0.128 0.000 2.295 442 c HN 0.432 nan 8.230 nan 0.000 0.645 443 S N 0.371 116.079 115.700 0.012 0.000 2.593 443 S HA 0.123 4.595 4.470 0.003 0.000 0.269 443 S C 0.928 175.514 174.600 -0.023 0.000 1.334 443 S CA -0.084 58.102 58.200 -0.023 0.000 1.015 443 S CB 0.681 63.850 63.200 -0.051 0.000 0.912 443 S HN 0.783 nan 8.310 nan 0.000 0.541 444 V N 1.713 121.578 119.914 -0.081 0.000 2.324 444 V HA -0.215 3.906 4.120 0.003 0.000 0.250 444 V C 2.317 178.422 176.094 0.018 0.000 1.060 444 V CA 2.742 65.006 62.300 -0.061 0.000 1.042 444 V CB -1.133 30.475 31.823 -0.358 0.000 0.650 444 V HN 0.984 nan 8.190 nan 0.000 0.450 445 E N -0.405 119.785 120.200 -0.015 0.000 2.106 445 E HA -0.208 4.144 4.350 0.003 0.000 0.192 445 E C 2.273 178.867 176.600 -0.009 0.000 0.984 445 E CA 1.438 57.848 56.400 0.018 0.000 0.806 445 E CB -0.251 29.442 29.700 -0.010 0.000 0.750 445 E HN 0.725 nan 8.360 nan 0.000 0.458 446 Q N 0.380 120.172 119.800 -0.013 0.000 2.079 446 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 446 Q C 1.936 177.932 176.000 -0.007 0.000 0.974 446 Q CA 1.217 57.005 55.803 -0.024 0.000 0.840 446 Q CB -0.027 28.705 28.738 -0.010 0.000 0.898 446 Q HN 0.161 nan 8.270 nan 0.000 0.430 447 K N 0.404 120.843 120.400 0.065 0.000 2.057 447 K HA -0.120 4.202 4.320 0.003 0.000 0.206 447 K C 2.071 178.769 176.600 0.163 0.000 1.050 447 K CA 0.954 57.326 56.287 0.141 0.000 0.935 447 K CB -0.106 32.535 32.500 0.234 0.000 0.715 447 K HN 0.125 nan 8.250 nan 0.000 0.439 448 L N 0.846 122.133 121.223 0.106 0.000 2.017 448 L HA -0.224 4.118 4.340 0.003 0.000 0.208 448 L C 2.381 179.207 176.870 -0.073 0.000 1.073 448 L CA 1.274 56.066 54.840 -0.080 0.000 0.745 448 L CB -0.332 41.581 42.059 -0.243 0.000 0.894 448 L HN 0.117 nan 8.230 nan 0.000 0.432 449 S N -0.138 115.514 115.700 -0.081 0.000 2.383 449 S HA -0.199 4.273 4.470 0.003 0.000 0.229 449 S C 1.809 176.338 174.600 -0.120 0.000 1.030 449 S CA 1.343 59.467 58.200 -0.126 0.000 1.002 449 S CB -0.427 62.685 63.200 -0.148 0.000 0.829 449 S HN 0.271 nan 8.310 nan 0.000 0.467 450 L N 2.035 123.194 121.223 -0.106 0.000 2.012 450 L HA -0.136 4.206 4.340 0.003 0.000 0.210 450 L C 2.218 179.048 176.870 -0.067 0.000 1.073 450 L CA 1.832 56.595 54.840 -0.128 0.000 0.748 450 L CB -0.790 41.160 42.059 -0.182 0.000 0.891 450 L HN 0.139 nan 8.230 nan 0.000 0.431 451 Q N -0.715 119.075 119.800 -0.018 0.000 2.079 451 Q HA -0.146 4.196 4.340 0.003 0.000 0.200 451 Q C 2.276 178.269 176.000 -0.012 0.000 0.974 451 Q CA 1.517 57.325 55.803 0.008 0.000 0.840 451 Q CB -0.907 27.870 28.738 0.066 0.000 0.898 451 Q HN 0.478 nan 8.270 nan 0.000 0.430 452 L N 0.937 122.139 121.223 -0.035 0.000 2.012 452 L HA -0.162 4.180 4.340 0.003 0.000 0.210 452 L C 2.137 179.009 176.870 0.003 0.000 1.073 452 L CA 1.911 56.731 54.840 -0.034 0.000 0.748 452 L CB -0.883 41.123 42.059 -0.088 0.000 0.891 452 L HN 0.037 nan 8.230 nan 0.000 0.431 453 S N -0.711 114.972 115.700 -0.029 0.000 2.382 453 S HA -0.181 4.291 4.470 0.003 0.000 0.228 453 S C 1.906 176.557 174.600 0.085 0.000 1.027 453 S CA 1.275 59.488 58.200 0.021 0.000 0.991 453 S CB -0.243 62.920 63.200 -0.062 0.000 0.823 453 S HN 0.431 nan 8.310 nan 0.000 0.469 454 K N 0.582 120.998 120.400 0.026 0.000 2.032 454 K HA -0.110 4.212 4.320 0.003 0.000 0.209 454 K C 2.104 178.726 176.600 0.035 0.000 1.048 454 K CA 1.161 57.462 56.287 0.024 0.000 0.927 454 K CB -0.449 32.053 32.500 0.004 0.000 0.712 454 K HN 0.185 nan 8.250 nan 0.000 0.441 455 L N 0.715 121.959 121.223 0.035 0.000 2.012 455 L HA -0.233 4.109 4.340 0.003 0.000 0.210 455 L C 2.217 179.133 176.870 0.076 0.000 1.073 455 L CA 1.715 56.574 54.840 0.031 0.000 0.748 455 L CB -0.866 41.198 42.059 0.009 0.000 0.891 455 L HN 0.196 nan 8.230 nan 0.000 0.431 456 Y N -0.578 119.724 120.300 0.004 0.000 2.165 456 Y HA -0.325 4.227 4.550 0.003 0.000 0.286 456 Y C 2.612 178.529 175.900 0.028 0.000 1.155 456 Y CA 2.115 60.232 58.100 0.029 0.000 1.164 456 Y CB -0.769 37.720 38.460 0.048 0.000 0.978 456 Y HN 0.308 nan 8.280 nan 0.000 0.513 457 C N 0.614 119.910 119.300 -0.006 0.000 2.450 457 C HA -0.081 4.381 4.460 0.003 0.000 0.279 457 C C 2.702 177.634 174.990 -0.097 0.000 1.335 457 C CA 1.204 60.166 59.018 -0.095 0.000 1.749 457 C CB -1.042 26.705 27.740 0.013 0.000 1.963 457 C HN 0.601 nan 8.230 nan 0.000 0.501 458 K N 1.107 121.476 120.400 -0.051 0.000 2.026 458 K HA -0.127 4.194 4.320 0.003 0.000 0.208 458 K C 1.796 178.358 176.600 -0.065 0.000 1.048 458 K CA 1.568 57.828 56.287 -0.045 0.000 0.929 458 K CB -0.257 32.228 32.500 -0.025 0.000 0.713 458 K HN 0.436 nan 8.250 nan 0.000 0.439 459 I N 0.395 120.918 120.570 -0.078 0.000 2.163 459 I HA -0.186 3.986 4.170 0.003 0.000 0.243 459 I C 1.512 177.554 176.117 -0.126 0.000 1.085 459 I CA 1.488 62.738 61.300 -0.084 0.000 1.347 459 I CB -0.477 37.486 38.000 -0.062 0.000 1.044 459 I HN 0.625 nan 8.210 nan 0.000 0.408 460 G N 0.220 108.888 108.800 -0.220 0.000 2.160 460 G HA2 -0.313 3.649 3.960 0.003 0.000 0.251 460 G HA3 -0.313 3.649 3.960 0.003 0.000 0.251 460 G C 1.022 175.809 174.900 -0.189 0.000 1.008 460 G CA 0.533 45.505 45.100 -0.214 0.000 0.724 460 G HN 0.569 nan 8.290 nan 0.000 0.514 461 A N 0.402 123.099 122.820 -0.206 0.000 1.930 461 A HA 0.236 4.558 4.320 0.003 0.000 0.217 461 A C 1.659 179.181 177.584 -0.102 0.000 1.175 461 A CA 1.767 53.737 52.037 -0.112 0.000 0.627 461 A CB -0.333 18.637 19.000 -0.051 0.000 0.815 461 A HN 2.126 nan 8.150 nan 0.000 0.443 462 N N -0.487 118.093 118.700 -0.201 0.000 2.727 462 N HA -0.162 4.579 4.740 0.003 0.000 0.251 462 N C -0.486 175.039 175.510 0.026 0.000 1.040 462 N CA 1.299 54.308 53.050 -0.069 0.000 0.712 462 N CB -1.244 37.215 38.487 -0.047 0.000 0.912 462 N HN 0.671 nan 8.380 nan 0.000 0.545 463 D N -0.805 119.645 120.400 0.084 0.000 2.556 463 D HA 0.210 4.852 4.640 0.003 0.000 0.237 463 D C 0.491 176.711 176.300 -0.134 0.000 1.296 463 D CA -0.029 53.997 54.000 0.043 0.000 0.807 463 D CB -0.079 40.822 40.800 0.167 0.000 1.084 463 D HN 0.467 nan 8.370 nan 0.000 0.510 464 R N -0.599 119.753 120.500 -0.247 0.000 3.994 464 R HA -0.195 4.146 4.340 0.003 0.000 0.403 464 R C -0.749 175.224 176.300 -0.544 0.000 1.126 464 R CA 0.891 56.444 56.100 -0.913 0.000 1.143 464 R CB -2.861 26.696 30.300 -1.238 0.000 1.695 464 R HN 0.443 nan 8.270 nan 0.000 0.555 465 H N -0.235 118.828 119.070 -0.011 0.000 2.761 465 H HA 0.251 4.809 4.556 0.003 0.000 0.284 465 H C 0.214 175.620 175.328 0.129 0.000 1.105 465 H CA -0.371 55.703 56.048 0.044 0.000 1.352 465 H CB 0.640 30.433 29.762 0.051 0.000 1.423 465 H HN 0.142 nan 8.280 nan 0.000 0.464 466 c N 6.449 125.116 118.600 0.112 0.000 2.632 466 c HA 0.084 4.656 4.570 0.003 0.000 0.415 466 c C -1.231 172.932 174.090 0.122 0.000 1.332 466 c CA -1.191 55.179 56.329 0.069 0.000 1.874 466 c CB 0.155 42.640 42.510 -0.043 0.000 2.596 466 c HN 0.716 nan 8.230 nan 0.000 0.590 467 P HA 0.267 nan 4.420 nan 0.000 0.218 467 P C -0.718 176.655 177.300 0.121 0.000 1.793 467 P CA 0.184 63.375 63.100 0.151 0.000 0.941 467 P CB -0.109 31.698 31.700 0.179 0.000 1.919 468 L N 0.797 122.033 121.223 0.023 0.000 2.661 468 L HA 0.390 4.732 4.340 0.003 0.000 0.263 468 L C -1.057 175.745 176.870 -0.113 0.000 0.956 468 L CA -0.533 54.249 54.840 -0.097 0.000 0.918 468 L CB 1.763 43.698 42.059 -0.207 0.000 1.280 468 L HN -0.163 nan 8.230 nan 0.000 0.416 469 N N 4.340 122.979 118.700 -0.102 0.000 2.402 469 N HA 0.276 5.018 4.740 0.003 0.000 0.259 469 N C -1.413 174.069 175.510 -0.046 0.000 1.167 469 N CA 0.507 53.526 53.050 -0.052 0.000 0.949 469 N CB 0.230 38.697 38.487 -0.033 0.000 1.212 469 N HN 0.720 nan 8.380 nan 0.000 0.493 470 D N 2.098 122.478 120.400 -0.034 0.000 2.745 470 D HA 0.017 4.658 4.640 0.003 0.000 0.221 470 D C 0.645 176.957 176.300 0.020 0.000 1.237 470 D CA -0.270 53.733 54.000 0.005 0.000 0.781 470 D CB 1.235 42.019 40.800 -0.027 0.000 1.575 470 D HN 0.521 nan 8.370 nan 0.000 0.482 471 K N 1.833 122.256 120.400 0.039 0.000 2.209 471 K HA -0.102 4.220 4.320 0.003 0.000 0.204 471 K C 0.695 177.332 176.600 0.063 0.000 1.048 471 K CA 1.143 57.456 56.287 0.044 0.000 0.940 471 K CB -0.015 32.507 32.500 0.036 0.000 0.729 471 K HN 0.068 nan 8.250 nan 0.000 0.451 472 N N 0.771 119.510 118.700 0.065 0.000 2.521 472 N HA 0.032 4.773 4.740 0.003 0.000 0.188 472 N C -0.554 175.028 175.510 0.120 0.000 1.146 472 N CA 0.211 53.316 53.050 0.092 0.000 0.893 472 N CB 0.355 38.883 38.487 0.068 0.000 0.975 472 N HN -0.024 nan 8.380 nan 0.000 0.451 473 V N 1.755 121.711 119.914 0.071 0.000 2.509 473 V HA 0.287 4.409 4.120 0.003 0.000 0.284 473 V C -0.576 175.618 176.094 0.166 0.000 1.047 473 V CA -0.541 61.785 62.300 0.043 0.000 0.952 473 V CB 0.337 32.123 31.823 -0.061 0.000 0.988 473 V HN 0.253 nan 8.190 nan 0.000 0.469 474 Y N 3.224 123.505 120.300 -0.032 0.000 2.571 474 Y HA 0.676 5.228 4.550 0.003 0.000 0.341 474 Y C -1.167 174.725 175.900 -0.014 0.000 1.076 474 Y CA -2.265 55.832 58.100 -0.005 0.000 1.029 474 Y CB 1.159 39.621 38.460 0.003 0.000 1.308 474 Y HN 0.471 nan 8.280 nan 0.000 0.461 475 F N 3.742 123.635 119.950 -0.094 0.000 2.467 475 F HA 0.324 4.853 4.527 0.003 0.000 0.362 475 F C 0.197 175.939 175.800 -0.096 0.000 1.090 475 F CA -0.196 57.678 58.000 -0.209 0.000 1.202 475 F CB 0.484 39.376 39.000 -0.181 0.000 1.113 475 F HN 0.728 nan 8.300 nan 0.000 0.541 476 N N 6.516 124.716 118.700 -0.833 0.000 2.402 476 N HA 0.097 4.838 4.740 0.003 0.000 0.252 476 N C 0.707 175.943 175.510 -0.456 0.000 1.118 476 N CA 0.098 52.864 53.050 -0.473 0.000 0.945 476 N CB 0.440 38.635 38.487 -0.486 0.000 1.147 476 N HN 0.838 nan 8.380 nan 0.000 0.495 477 L N 2.296 123.476 121.223 -0.072 0.000 2.141 477 L HA -0.094 4.248 4.340 0.003 0.000 0.209 477 L C 2.089 178.954 176.870 -0.007 0.000 1.094 477 L CA 0.948 55.812 54.840 0.041 0.000 0.763 477 L CB -0.230 41.897 42.059 0.114 0.000 0.908 477 L HN 0.650 nan 8.230 nan 0.000 0.437 478 E N 0.550 120.732 120.200 -0.030 0.000 2.160 478 E HA -0.274 4.078 4.350 0.003 0.000 0.195 478 E C 2.232 178.797 176.600 -0.060 0.000 0.991 478 E CA 1.473 57.856 56.400 -0.029 0.000 0.810 478 E CB 0.011 29.701 29.700 -0.017 0.000 0.742 478 E HN 0.490 nan 8.360 nan 0.000 0.466 479 S N 0.399 116.014 115.700 -0.142 0.000 2.423 479 S HA -0.203 4.269 4.470 0.003 0.000 0.238 479 S C 1.900 176.470 174.600 -0.051 0.000 1.028 479 S CA 1.406 59.517 58.200 -0.149 0.000 1.000 479 S CB -0.567 62.444 63.200 -0.314 0.000 0.797 479 S HN 0.401 nan 8.310 nan 0.000 0.487 480 L N 0.392 121.614 121.223 -0.003 0.000 2.313 480 L HA 0.104 4.445 4.340 0.003 0.000 0.214 480 L C 0.698 177.592 176.870 0.041 0.000 1.119 480 L CA 0.285 55.164 54.840 0.065 0.000 0.809 480 L CB -0.408 41.723 42.059 0.121 0.000 0.933 480 L HN 0.271 nan 8.230 nan 0.000 0.449 481 Q N 1.925 121.737 119.800 0.022 0.000 2.296 481 Q HA 0.255 4.596 4.340 0.003 0.000 0.262 481 Q C -2.063 173.946 176.000 0.015 0.000 0.981 481 Q CA -2.006 53.809 55.803 0.019 0.000 0.905 481 Q CB -0.136 28.611 28.738 0.014 0.000 1.186 481 Q HN 0.037 nan 8.270 nan 0.000 0.399 482 P HA 0.149 nan 4.420 nan 0.000 0.275 482 P C -0.066 177.242 177.300 0.013 0.000 1.227 482 P CA -0.261 62.848 63.100 0.016 0.000 0.781 482 P CB 0.855 32.566 31.700 0.018 0.000 0.906 483 L N 0.000 121.230 121.223 0.012 0.000 2.949 483 L HA 0.000 4.342 4.340 0.003 0.000 0.249 483 L CA 0.000 54.847 54.840 0.012 0.000 0.813 483 L CB 0.000 42.066 42.059 0.012 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502