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 1vns_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTPIPLPKID EPEEYNTNYI LFWNHVGLEL NRVTHTVGGP LTGPPLSARA DATA SEQUENCE LGMLHLAIHD AYFSICPPTD FTTFLSPDTE NAAYRLPSPN GANDARQAVA DATA SEQUENCE GAALKMLSSL YMKPVEQPNP NPGANISDNA YAQLGLVLDR SVLEAPGGVD DATA SEQUENCE RESASFMFGE DVADVFFALL NDPRGASQEG YHPTPGRYKF DDEPTHPVVL DATA SEQUENCE IPVDPNNPNG PKMPFRQYHA PFYGKTTKRF ATQSEHFLAD PPGLRSNADE DATA SEQUENCE TAEYDDAVRV AIAMGGAQAL NSTKRSPWQT AQGLYWAYDG SNLIGTPPRF DATA SEQUENCE YNQIVRRIAV TYKKEEDLAN SEVNNADFAR LFALVDVACT DAGIFSWKEK DATA SEQUENCE WEFEFWRPLS GVRDDGRPDH GDPFWLTLGA PATNTNDIPF KPPFPAYPSG DATA SEQUENCE HATFGGAVFQ MVRRYYNGRV GTWKDDEPDN IAIDMMISEE LNGVNRDLRQ DATA SEQUENCE PYDPTAPIED QPGIVRTRIV RHFDSAWELM FENAISRIFL GVHWRFDAAA DATA SEQUENCE ARDILIPTTT KDVYAVDNNG ATVFQNVEDI RYTTRGTRED EEGLFPIGGV DATA SEQUENCE PLGIEIADEI FNNGLKPTPP EIQP 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.095 176.094 0.001 0.000 1.182 4 V CA 0.000 62.303 62.300 0.005 0.000 1.235 4 V CB 0.000 31.831 31.823 0.013 0.000 1.184 5 T N 6.700 121.251 114.554 -0.005 0.000 2.729 5 T HA 0.379 4.725 4.350 -0.006 0.000 0.296 5 T C -2.464 172.233 174.700 -0.005 0.000 0.928 5 T CA -0.931 61.164 62.100 -0.008 0.000 1.045 5 T CB 1.169 70.026 68.868 -0.018 0.000 0.902 5 T HN 0.382 nan 8.240 nan 0.000 0.500 6 P HA 0.143 nan 4.420 nan 0.000 0.267 6 P C -0.023 177.281 177.300 0.006 0.000 1.209 6 P CA -0.227 62.875 63.100 0.004 0.000 0.763 6 P CB 0.221 31.925 31.700 0.006 0.000 0.816 7 I N 6.295 126.873 120.570 0.014 0.000 2.598 7 I HA 0.021 4.187 4.170 -0.006 0.000 0.284 7 I C -1.755 174.382 176.117 0.033 0.000 1.140 7 I CA -1.494 59.826 61.300 0.034 0.000 1.420 7 I CB 0.192 38.230 38.000 0.063 0.000 1.387 7 I HN 0.186 nan 8.210 nan 0.000 0.553 8 P HA 0.237 nan 4.420 nan 0.000 0.277 8 P C -0.752 176.572 177.300 0.039 0.000 1.354 8 P CA -0.163 62.955 63.100 0.029 0.000 0.891 8 P CB 0.254 31.967 31.700 0.022 0.000 1.058 9 L N 6.195 127.431 121.223 0.021 0.000 2.331 9 L HA 0.352 4.689 4.340 -0.006 0.000 0.278 9 L C -1.333 175.538 176.870 0.001 0.000 1.106 9 L CA -1.882 52.962 54.840 0.006 0.000 0.824 9 L CB 0.146 42.200 42.059 -0.008 0.000 1.142 9 L HN 0.232 nan 8.230 nan 0.000 0.443 10 P HA 0.112 nan 4.420 nan 0.000 0.272 10 P C -0.888 176.402 177.300 -0.016 0.000 1.230 10 P CA -0.609 62.482 63.100 -0.016 0.000 0.788 10 P CB 0.603 32.283 31.700 -0.034 0.000 0.949 11 K N 1.456 121.847 120.400 -0.014 0.000 2.436 11 K HA 0.211 4.527 4.320 -0.006 0.000 0.275 11 K C 0.493 177.083 176.600 -0.017 0.000 0.999 11 K CA 0.028 56.308 56.287 -0.012 0.000 0.980 11 K CB 0.125 32.616 32.500 -0.016 0.000 0.919 11 K HN 0.461 nan 8.250 nan 0.000 0.484 12 I N 2.046 122.610 120.570 -0.011 0.000 2.396 12 I HA 0.016 4.183 4.170 -0.006 0.000 0.292 12 I C 0.476 176.574 176.117 -0.032 0.000 0.999 12 I CA -0.303 60.992 61.300 -0.009 0.000 1.310 12 I CB 0.977 38.988 38.000 0.019 0.000 1.404 12 I HN 0.262 nan 8.210 nan 0.000 0.496 13 D N 7.546 127.932 120.400 -0.024 0.000 2.517 13 D HA 0.164 4.801 4.640 -0.006 0.000 0.220 13 D C -0.260 175.998 176.300 -0.071 0.000 1.158 13 D CA 0.292 54.271 54.000 -0.035 0.000 0.992 13 D CB 0.337 41.135 40.800 -0.005 0.000 1.058 13 D HN 0.629 nan 8.370 nan 0.000 0.516 14 E N 0.306 120.414 120.200 -0.153 0.000 2.388 14 E HA 0.452 4.799 4.350 -0.006 0.000 0.280 14 E C -3.083 173.266 176.600 -0.417 0.000 1.019 14 E CA -1.756 54.441 56.400 -0.338 0.000 0.806 14 E CB 0.837 30.290 29.700 -0.413 0.000 1.246 14 E HN -0.191 nan 8.360 nan 0.000 0.443 15 P HA 0.040 nan 4.420 nan 0.000 0.265 15 P C -0.108 177.023 177.300 -0.281 0.000 1.193 15 P CA 0.043 62.924 63.100 -0.366 0.000 0.765 15 P CB 0.604 32.145 31.700 -0.266 0.000 0.823 16 E N 1.962 122.091 120.200 -0.118 0.000 2.160 16 E HA -0.248 4.098 4.350 -0.006 0.000 0.195 16 E C 1.531 178.138 176.600 0.012 0.000 0.991 16 E CA 1.233 57.596 56.400 -0.062 0.000 0.810 16 E CB 0.034 29.711 29.700 -0.037 0.000 0.742 16 E HN 0.681 nan 8.360 nan 0.000 0.466 17 E N 0.191 120.433 120.200 0.071 0.000 2.209 17 E HA -0.240 4.107 4.350 -0.006 0.000 0.196 17 E C 1.374 178.114 176.600 0.233 0.000 0.993 17 E CA 0.962 57.446 56.400 0.141 0.000 0.819 17 E CB -0.402 29.392 29.700 0.156 0.000 0.745 17 E HN 0.278 nan 8.360 nan 0.000 0.477 18 Y N 1.879 122.174 120.300 -0.007 0.000 2.114 18 Y HA -0.178 4.369 4.550 -0.005 0.000 0.282 18 Y C 1.882 177.775 175.900 -0.013 0.000 1.165 18 Y CA 1.221 59.310 58.100 -0.017 0.000 1.148 18 Y CB -0.751 37.680 38.460 -0.049 0.000 0.972 18 Y HN 0.124 nan 8.280 nan 0.000 0.504 19 N N -0.317 118.468 118.700 0.143 0.000 2.571 19 N HA -0.075 4.661 4.740 -0.006 0.000 0.189 19 N C 1.546 177.107 175.510 0.084 0.000 1.154 19 N CA 1.149 54.258 53.050 0.097 0.000 0.907 19 N CB -0.514 37.984 38.487 0.018 0.000 0.977 19 N HN 0.542 nan 8.380 nan 0.000 0.449 20 T N -3.301 111.300 114.554 0.079 0.000 3.088 20 T HA -0.009 4.338 4.350 -0.006 0.000 0.259 20 T C 0.706 175.461 174.700 0.090 0.000 1.122 20 T CA -0.078 62.056 62.100 0.056 0.000 1.095 20 T CB 0.168 69.072 68.868 0.060 0.000 0.930 20 T HN 0.017 nan 8.240 nan 0.000 0.508 21 N N 0.805 119.573 118.700 0.113 0.000 2.434 21 N HA 0.078 4.815 4.740 -0.006 0.000 0.272 21 N C 0.781 176.372 175.510 0.134 0.000 1.040 21 N CA -0.500 52.615 53.050 0.108 0.000 0.956 21 N CB 1.093 39.679 38.487 0.165 0.000 1.108 21 N HN 0.447 nan 8.380 nan 0.000 0.481 22 Y N 3.887 124.275 120.300 0.146 0.000 2.352 22 Y HA -0.015 4.531 4.550 -0.007 0.000 0.292 22 Y C 1.646 177.720 175.900 0.290 0.000 1.136 22 Y CA 0.483 58.696 58.100 0.188 0.000 1.227 22 Y CB -0.115 38.484 38.460 0.232 0.000 0.991 22 Y HN 0.380 nan 8.280 nan 0.000 0.545 23 I N 0.940 121.528 120.570 0.030 0.000 2.233 23 I HA -0.214 3.952 4.170 -0.006 0.000 0.243 23 I C 2.397 178.567 176.117 0.088 0.000 1.093 23 I CA 1.178 62.550 61.300 0.120 0.000 1.380 23 I CB -1.116 36.892 38.000 0.014 0.000 1.067 23 I HN 0.386 nan 8.210 nan 0.000 0.413 24 L N -0.361 120.868 121.223 0.010 0.000 2.093 24 L HA -0.225 4.111 4.340 -0.006 0.000 0.208 24 L C 2.649 179.512 176.870 -0.012 0.000 1.085 24 L CA 1.192 55.964 54.840 -0.114 0.000 0.755 24 L CB -0.722 41.262 42.059 -0.125 0.000 0.904 24 L HN 0.118 nan 8.230 nan 0.000 0.435 25 F N 0.166 120.068 119.950 -0.081 0.000 2.069 25 F HA -0.243 4.280 4.527 -0.006 0.000 0.298 25 F C 2.069 177.770 175.800 -0.165 0.000 1.113 25 F CA 1.552 59.446 58.000 -0.176 0.000 1.214 25 F CB -0.494 38.293 39.000 -0.355 0.000 0.978 25 F HN -0.031 nan 8.300 nan 0.000 0.474 26 W N 0.836 122.166 121.300 0.050 0.000 2.402 26 W HA -0.173 4.484 4.660 -0.005 0.000 0.286 26 W C 2.626 179.034 176.519 -0.186 0.000 1.221 26 W CA 1.107 58.396 57.345 -0.094 0.000 1.257 26 W CB -0.726 28.751 29.460 0.030 0.000 1.120 26 W HN 0.131 nan 8.180 nan 0.000 0.551 27 N N 0.438 119.163 118.700 0.041 0.000 2.084 27 N HA -0.286 4.450 4.740 -0.006 0.000 0.190 27 N C 1.760 177.245 175.510 -0.042 0.000 1.030 27 N CA 1.980 55.049 53.050 0.030 0.000 0.849 27 N CB -0.511 37.856 38.487 -0.200 0.000 1.012 27 N HN 0.313 nan 8.380 nan 0.000 0.423 28 H N 0.651 119.595 119.070 -0.210 0.000 2.352 28 H HA -0.054 4.498 4.556 -0.006 0.000 0.299 28 H C 2.026 177.187 175.328 -0.279 0.000 1.097 28 H CA 2.158 58.063 56.048 -0.238 0.000 1.311 28 H CB -0.291 29.295 29.762 -0.293 0.000 1.377 28 H HN 0.027 nan 8.280 nan 0.000 0.504 29 V N 0.516 120.083 119.914 -0.579 0.000 2.295 29 V HA -0.195 3.921 4.120 -0.006 0.000 0.246 29 V C 2.816 178.739 176.094 -0.286 0.000 1.049 29 V CA 1.834 63.828 62.300 -0.510 0.000 1.024 29 V CB -1.256 30.398 31.823 -0.280 0.000 0.648 29 V HN 0.765 nan 8.190 nan 0.000 0.447 30 G N -0.090 108.626 108.800 -0.141 0.000 2.442 30 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.219 30 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.219 30 G C 1.553 176.394 174.900 -0.098 0.000 1.141 30 G CA 0.952 46.013 45.100 -0.066 0.000 0.763 30 G HN 0.475 nan 8.290 nan 0.000 0.554 31 L N 0.034 121.183 121.223 -0.124 0.000 2.141 31 L HA -0.006 4.330 4.340 -0.006 0.000 0.209 31 L C 2.876 179.651 176.870 -0.160 0.000 1.094 31 L CA 0.804 55.584 54.840 -0.100 0.000 0.763 31 L CB -0.373 41.649 42.059 -0.061 0.000 0.908 31 L HN 0.154 nan 8.230 nan 0.000 0.437 32 E N 0.559 120.584 120.200 -0.292 0.000 2.072 32 E HA -0.165 4.182 4.350 -0.006 0.000 0.191 32 E C 2.373 178.829 176.600 -0.239 0.000 0.985 32 E CA 1.112 57.341 56.400 -0.285 0.000 0.801 32 E CB -0.195 29.260 29.700 -0.409 0.000 0.750 32 E HN 0.487 nan 8.360 nan 0.000 0.452 33 L N 1.573 122.609 121.223 -0.312 0.000 2.083 33 L HA -0.173 4.164 4.340 -0.006 0.000 0.209 33 L C 2.483 179.163 176.870 -0.317 0.000 1.083 33 L CA 0.866 55.418 54.840 -0.479 0.000 0.752 33 L CB -0.555 40.965 42.059 -0.899 0.000 0.899 33 L HN 0.146 nan 8.230 nan 0.000 0.433 34 N N 1.612 120.234 118.700 -0.130 0.000 2.025 34 N HA -0.250 4.487 4.740 -0.006 0.000 0.194 34 N C 2.042 177.643 175.510 0.151 0.000 1.044 34 N CA 2.198 55.296 53.050 0.079 0.000 0.851 34 N CB -0.039 38.487 38.487 0.064 0.000 1.036 34 N HN 0.415 nan 8.380 nan 0.000 0.422 35 R N 0.113 120.627 120.500 0.024 0.000 2.092 35 R HA 0.017 4.354 4.340 -0.006 0.000 0.231 35 R C 2.216 178.512 176.300 -0.007 0.000 1.119 35 R CA 1.292 57.399 56.100 0.012 0.000 0.970 35 R CB -0.647 29.620 30.300 -0.054 0.000 0.864 35 R HN 0.001 nan 8.270 nan 0.000 0.440 36 V N 1.067 120.944 119.914 -0.061 0.000 2.358 36 V HA -0.208 3.909 4.120 -0.006 0.000 0.246 36 V C 2.448 178.498 176.094 -0.072 0.000 1.047 36 V CA 2.281 64.538 62.300 -0.073 0.000 1.035 36 V CB -0.556 31.204 31.823 -0.105 0.000 0.658 36 V HN 0.537 nan 8.190 nan 0.000 0.452 37 T N -0.983 113.514 114.554 -0.096 0.000 2.881 37 T HA -0.208 4.138 4.350 -0.006 0.000 0.270 37 T C 1.555 176.114 174.700 -0.234 0.000 1.068 37 T CA 1.645 63.661 62.100 -0.140 0.000 1.131 37 T CB -0.309 68.518 68.868 -0.067 0.000 0.871 37 T HN 0.706 nan 8.240 nan 0.000 0.479 38 H N -0.464 118.577 119.070 -0.048 0.000 2.539 38 H HA 0.221 4.773 4.556 -0.006 0.000 0.267 38 H C 2.166 177.444 175.328 -0.084 0.000 0.982 38 H CA 0.973 56.985 56.048 -0.060 0.000 1.146 38 H CB 0.358 30.083 29.762 -0.062 0.000 1.382 38 H HN 0.262 nan 8.280 nan 0.000 0.577 39 T N -0.803 113.744 114.554 -0.011 0.000 3.033 39 T HA -0.025 4.322 4.350 -0.006 0.000 0.248 39 T C 1.945 176.640 174.700 -0.007 0.000 1.040 39 T CA 0.981 63.056 62.100 -0.041 0.000 1.133 39 T CB 0.116 68.953 68.868 -0.051 0.000 0.895 39 T HN 0.336 nan 8.240 nan 0.000 0.465 40 V N -1.143 118.751 119.914 -0.033 0.000 3.660 40 V HA 0.603 4.719 4.120 -0.006 0.000 0.276 40 V C 1.221 177.266 176.094 -0.082 0.000 1.317 40 V CA 0.225 62.500 62.300 -0.042 0.000 1.097 40 V CB -0.737 31.055 31.823 -0.052 0.000 0.863 40 V HN 0.488 nan 8.190 nan 0.000 0.438 41 G N 0.215 108.953 108.800 -0.104 0.000 2.326 41 G HA2 -0.017 3.940 3.960 -0.006 0.000 0.286 41 G HA3 -0.017 3.940 3.960 -0.006 0.000 0.286 41 G C 0.389 175.184 174.900 -0.176 0.000 1.096 41 G CA 0.290 45.315 45.100 -0.125 0.000 1.003 41 G HN 1.248 nan 8.290 nan 0.000 0.503 42 G N 0.094 108.773 108.800 -0.201 0.000 2.641 42 G HA2 0.857 4.814 3.960 -0.006 0.000 0.239 42 G HA3 0.857 4.814 3.960 -0.006 0.000 0.239 42 G C -1.864 172.925 174.900 -0.184 0.000 1.402 42 G CA -0.521 44.431 45.100 -0.245 0.000 1.046 42 G HN 0.388 nan 8.290 nan 0.000 0.565 43 P HA 0.261 nan 4.420 nan 0.000 0.276 43 P C 0.145 177.374 177.300 -0.119 0.000 1.252 43 P CA -0.126 62.916 63.100 -0.096 0.000 0.802 43 P CB 1.123 32.793 31.700 -0.050 0.000 1.035 44 L N -2.558 118.582 121.223 -0.139 0.000 3.717 44 L HA -0.188 4.149 4.340 -0.006 0.000 0.411 44 L C 0.697 177.520 176.870 -0.079 0.000 1.233 44 L CA 0.535 55.297 54.840 -0.129 0.000 0.917 44 L CB -2.781 39.144 42.059 -0.223 0.000 1.902 44 L HN 0.553 nan 8.230 nan 0.000 0.894 45 T N -2.069 112.418 114.554 -0.112 0.000 2.874 45 T HA 0.701 5.048 4.350 -0.006 0.000 0.281 45 T C 0.775 175.561 174.700 0.142 0.000 0.994 45 T CA 0.055 62.078 62.100 -0.128 0.000 1.015 45 T CB 2.060 70.803 68.868 -0.208 0.000 1.028 45 T HN 1.302 nan 8.240 nan 0.000 0.523 46 G N 1.745 110.724 108.800 0.297 0.000 2.690 46 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.686 46 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.686 46 G C -2.470 172.407 174.900 -0.038 0.000 1.277 46 G CA -0.470 44.597 45.100 -0.055 0.000 0.799 46 G HN 0.591 nan 8.290 nan 0.000 0.613 47 P HA -0.004 nan 4.420 nan 0.000 0.213 47 P C -0.670 176.485 177.300 -0.242 0.000 1.170 47 P CA 2.798 65.807 63.100 -0.152 0.000 0.893 47 P CB -0.356 31.399 31.700 0.093 0.000 0.784 48 P HA -0.127 nan 4.420 nan 0.000 0.215 48 P C 1.583 178.621 177.300 -0.437 0.000 1.157 48 P CA 1.539 64.322 63.100 -0.529 0.000 0.863 48 P CB -0.472 30.574 31.700 -1.090 0.000 0.787 49 L N 0.446 121.370 121.223 -0.499 0.000 2.156 49 L HA -0.065 4.272 4.340 -0.006 0.000 0.208 49 L C 2.816 179.590 176.870 -0.160 0.000 1.095 49 L CA 2.312 56.945 54.840 -0.345 0.000 0.770 49 L CB -1.974 39.890 42.059 -0.325 0.000 0.914 49 L HN 0.165 nan 8.230 nan 0.000 0.439 50 S N -0.066 115.570 115.700 -0.106 0.000 2.383 50 S HA -0.106 4.361 4.470 -0.006 0.000 0.227 50 S C 2.189 176.748 174.600 -0.069 0.000 1.026 50 S CA 0.872 59.062 58.200 -0.017 0.000 0.981 50 S CB -0.340 62.896 63.200 0.060 0.000 0.818 50 S HN 0.312 nan 8.310 nan 0.000 0.472 51 A N 2.521 125.248 122.820 -0.155 0.000 1.877 51 A HA -0.028 4.289 4.320 -0.006 0.000 0.216 51 A C 2.341 179.858 177.584 -0.112 0.000 1.186 51 A CA 1.481 53.421 52.037 -0.162 0.000 0.620 51 A CB -0.833 18.067 19.000 -0.167 0.000 0.822 51 A HN 0.552 nan 8.150 nan 0.000 0.443 52 R N -0.383 120.037 120.500 -0.133 0.000 2.096 52 R HA -0.176 4.160 4.340 -0.006 0.000 0.240 52 R C 2.332 178.650 176.300 0.030 0.000 1.139 52 R CA 1.589 57.611 56.100 -0.130 0.000 0.952 52 R CB -0.460 29.799 30.300 -0.068 0.000 0.854 52 R HN 0.463 nan 8.270 nan 0.000 0.436 53 A N 1.008 123.844 122.820 0.025 0.000 1.892 53 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 53 A C 2.210 179.860 177.584 0.112 0.000 1.188 53 A CA 1.525 53.607 52.037 0.074 0.000 0.631 53 A CB -0.624 18.420 19.000 0.074 0.000 0.822 53 A HN 0.365 nan 8.150 nan 0.000 0.447 54 L N -0.946 120.335 121.223 0.097 0.000 2.093 54 L HA -0.082 4.254 4.340 -0.006 0.000 0.208 54 L C 2.827 179.804 176.870 0.178 0.000 1.085 54 L CA 0.908 55.835 54.840 0.145 0.000 0.755 54 L CB -0.782 41.349 42.059 0.121 0.000 0.904 54 L HN 0.505 nan 8.230 nan 0.000 0.435 55 G N -0.162 108.715 108.800 0.128 0.000 2.421 55 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.216 55 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.216 55 G C 1.635 176.675 174.900 0.233 0.000 1.171 55 G CA 0.624 45.836 45.100 0.186 0.000 0.775 55 G HN 0.179 nan 8.290 nan 0.000 0.543 56 M N -0.322 119.437 119.600 0.264 0.000 2.117 56 M HA 0.025 4.502 4.480 -0.006 0.000 0.262 56 M C 2.437 178.703 176.300 -0.057 0.000 1.065 56 M CA 0.984 56.346 55.300 0.104 0.000 1.114 56 M CB -0.380 32.324 32.600 0.174 0.000 1.361 56 M HN 0.280 nan 8.290 nan 0.000 0.408 57 L N -0.021 121.193 121.223 -0.015 0.000 1.989 57 L HA -0.245 4.091 4.340 -0.006 0.000 0.211 57 L C 2.431 179.148 176.870 -0.255 0.000 1.071 57 L CA 2.057 56.818 54.840 -0.133 0.000 0.749 57 L CB -0.998 40.989 42.059 -0.119 0.000 0.890 57 L HN 0.315 nan 8.230 nan 0.000 0.431 58 H N -1.257 117.789 119.070 -0.039 0.000 2.495 58 H HA -0.035 4.518 4.556 -0.006 0.000 0.287 58 H C 2.129 177.395 175.328 -0.104 0.000 1.033 58 H CA 1.299 57.335 56.048 -0.019 0.000 1.307 58 H CB 0.243 30.045 29.762 0.067 0.000 1.401 58 H HN 0.275 nan 8.280 nan 0.000 0.555 59 L N 0.741 121.829 121.223 -0.225 0.000 2.072 59 L HA -0.019 4.318 4.340 -0.006 0.000 0.205 59 L C 2.610 178.993 176.870 -0.811 0.000 1.079 59 L CA 1.545 56.039 54.840 -0.576 0.000 0.752 59 L CB -1.004 40.526 42.059 -0.882 0.000 0.906 59 L HN 0.127 nan 8.230 nan 0.000 0.436 60 A N -0.422 121.915 122.820 -0.805 0.000 1.877 60 A HA -0.195 4.122 4.320 -0.006 0.000 0.216 60 A C 2.299 179.750 177.584 -0.222 0.000 1.186 60 A CA 1.947 53.646 52.037 -0.563 0.000 0.620 60 A CB -0.752 18.052 19.000 -0.327 0.000 0.822 60 A HN 0.405 nan 8.150 nan 0.000 0.443 61 I N -1.222 119.251 120.570 -0.161 0.000 2.163 61 I HA -0.297 3.870 4.170 -0.006 0.000 0.243 61 I C 2.625 178.815 176.117 0.122 0.000 1.085 61 I CA 1.723 63.002 61.300 -0.034 0.000 1.347 61 I CB -0.605 37.370 38.000 -0.041 0.000 1.044 61 I HN 0.553 nan 8.210 nan 0.000 0.408 62 H N 1.387 120.509 119.070 0.085 0.000 2.265 62 H HA -0.226 4.325 4.556 -0.007 0.000 0.295 62 H C 1.657 177.236 175.328 0.418 0.000 1.084 62 H CA 2.406 58.632 56.048 0.297 0.000 1.261 62 H CB -0.059 29.868 29.762 0.275 0.000 1.360 62 H HN 0.279 nan 8.280 nan 0.000 0.487 63 D N 0.212 120.884 120.400 0.453 0.000 2.178 63 D HA -0.039 4.597 4.640 -0.006 0.000 0.202 63 D C 2.245 178.750 176.300 0.341 0.000 0.974 63 D CA 1.081 55.369 54.000 0.480 0.000 0.841 63 D CB -0.412 40.757 40.800 0.616 0.000 0.953 63 D HN 0.479 nan 8.370 nan 0.000 0.478 64 A N 0.003 122.941 122.820 0.196 0.000 1.858 64 A HA -0.215 4.102 4.320 -0.006 0.000 0.216 64 A C 2.201 179.942 177.584 0.261 0.000 1.190 64 A CA 1.268 53.394 52.037 0.148 0.000 0.617 64 A CB -1.107 17.876 19.000 -0.028 0.000 0.827 64 A HN 0.335 nan 8.150 nan 0.000 0.443 65 Y N -0.626 119.698 120.300 0.039 0.000 2.114 65 Y HA -0.200 4.347 4.550 -0.005 0.000 0.284 65 Y C 1.847 177.659 175.900 -0.148 0.000 1.143 65 Y CA 2.056 60.095 58.100 -0.101 0.000 1.135 65 Y CB -0.434 37.833 38.460 -0.321 0.000 0.980 65 Y HN 0.259 nan 8.280 nan 0.000 0.499 66 F N -0.497 119.552 119.950 0.166 0.000 2.604 66 F HA -0.091 4.433 4.527 -0.005 0.000 0.298 66 F C 2.460 178.286 175.800 0.043 0.000 1.131 66 F CA 1.143 59.181 58.000 0.063 0.000 1.457 66 F CB -0.633 38.420 39.000 0.089 0.000 1.095 66 F HN -0.011 nan 8.300 nan 0.000 0.574 67 S N -0.149 115.695 115.700 0.240 0.000 2.395 67 S HA 0.024 4.490 4.470 -0.006 0.000 0.225 67 S C 2.135 176.752 174.600 0.028 0.000 1.027 67 S CA 0.651 58.972 58.200 0.201 0.000 0.965 67 S CB -0.084 63.359 63.200 0.406 0.000 0.812 67 S HN 0.295 nan 8.310 nan 0.000 0.482 68 I N 0.224 120.775 120.570 -0.032 0.000 2.584 68 I HA 0.005 4.171 4.170 -0.006 0.000 0.255 68 I C -0.003 176.005 176.117 -0.182 0.000 1.145 68 I CA 0.587 61.806 61.300 -0.135 0.000 1.462 68 I CB 0.221 38.148 38.000 -0.121 0.000 1.102 68 I HN 0.220 nan 8.210 nan 0.000 0.433 69 C N 2.172 121.308 119.300 -0.274 0.000 2.816 69 C HA 0.365 4.822 4.460 -0.006 0.000 0.255 69 C C -2.311 172.677 174.990 -0.004 0.000 1.141 69 C CA -1.487 57.396 59.018 -0.224 0.000 1.554 69 C CB -0.413 27.038 27.740 -0.482 0.000 1.778 69 C HN 0.069 nan 8.230 nan 0.000 0.429 70 P HA 0.083 nan 4.420 nan 0.000 0.261 70 P C -1.982 175.329 177.300 0.019 0.000 1.183 70 P CA 0.025 63.158 63.100 0.056 0.000 0.761 70 P CB 0.143 31.845 31.700 0.004 0.000 0.785 71 P HA 0.121 nan 4.420 nan 0.000 0.279 71 P C 0.372 177.434 177.300 -0.397 0.000 1.252 71 P CA -0.230 62.614 63.100 -0.427 0.000 0.811 71 P CB 1.096 32.000 31.700 -1.327 0.000 1.035 72 T N -3.140 111.193 114.554 -0.368 0.000 3.042 72 T HA 0.040 4.386 4.350 -0.006 0.000 0.245 72 T C 0.964 175.531 174.700 -0.222 0.000 1.029 72 T CA 0.539 62.505 62.100 -0.223 0.000 1.120 72 T CB -0.568 68.229 68.868 -0.119 0.000 0.917 72 T HN 0.147 nan 8.240 nan 0.000 0.467 73 D N 1.196 121.435 120.400 -0.267 0.000 2.355 73 D HA 0.282 4.918 4.640 -0.006 0.000 0.218 73 D C 0.141 176.451 176.300 0.017 0.000 1.004 73 D CA 0.305 54.253 54.000 -0.086 0.000 0.880 73 D CB 0.045 40.872 40.800 0.045 0.000 0.911 73 D HN 0.642 nan 8.370 nan 0.000 0.528 74 F N -2.323 117.581 119.950 -0.077 0.000 2.985 74 F HA 0.575 5.099 4.527 -0.005 0.000 0.322 74 F C -0.340 175.425 175.800 -0.058 0.000 1.187 74 F CA -1.233 56.724 58.000 -0.073 0.000 0.910 74 F CB 0.665 39.613 39.000 -0.086 0.000 1.411 74 F HN -0.248 nan 8.300 nan 0.000 0.492 75 T N -2.252 112.475 114.554 0.289 0.000 0.000 75 T HA 0.649 4.995 4.350 -0.006 0.000 0.000 75 T C -0.347 174.595 174.700 0.403 0.000 0.000 75 T CA -0.329 61.890 62.100 0.199 0.000 0.000 75 T CB 1.026 69.972 68.868 0.130 0.000 0.000 75 T HN 1.014 nan 8.240 nan 0.000 0.000 76 T N -0.317 114.447 114.554 0.351 0.000 2.898 76 T HA 0.266 4.613 4.350 -0.006 0.000 0.301 76 T C 0.778 175.765 174.700 0.478 0.000 1.049 76 T CA -0.662 61.741 62.100 0.504 0.000 1.095 76 T CB 0.172 69.291 68.868 0.419 0.000 0.976 76 T HN 0.514 nan 8.240 nan 0.000 0.539 77 F N 1.839 122.034 119.950 0.407 0.000 2.069 77 F HA 0.140 4.665 4.527 -0.003 0.000 0.298 77 F C 0.766 176.711 175.800 0.242 0.000 1.113 77 F CA 1.222 59.390 58.000 0.280 0.000 1.214 77 F CB -0.129 39.067 39.000 0.325 0.000 0.978 77 F HN 0.439 nan 8.300 nan 0.000 0.474 78 L N -0.108 121.348 121.223 0.389 0.000 2.344 78 L HA 0.318 4.655 4.340 -0.006 0.000 0.272 78 L C 0.118 177.078 176.870 0.150 0.000 1.035 78 L CA -0.799 54.130 54.840 0.149 0.000 0.807 78 L CB 1.500 43.599 42.059 0.067 0.000 1.237 78 L HN -0.124 nan 8.230 nan 0.000 0.442 79 S N 0.903 116.651 115.700 0.080 0.000 2.509 79 S HA 0.458 4.925 4.470 -0.006 0.000 0.297 79 S C -2.056 172.590 174.600 0.076 0.000 1.118 79 S CA -1.514 56.734 58.200 0.079 0.000 1.074 79 S CB 1.655 64.878 63.200 0.038 0.000 1.038 79 S HN 0.324 nan 8.310 nan 0.000 0.498 80 P HA 0.128 nan 4.420 nan 0.000 0.233 80 P C -0.137 177.193 177.300 0.051 0.000 1.167 80 P CA 0.601 63.749 63.100 0.081 0.000 0.770 80 P CB 0.130 31.884 31.700 0.091 0.000 0.837 81 D N -1.759 118.665 120.400 0.039 0.000 2.368 81 D HA 0.058 4.695 4.640 -0.006 0.000 0.218 81 D C 0.066 176.375 176.300 0.015 0.000 1.112 81 D CA 0.382 54.396 54.000 0.023 0.000 0.834 81 D CB -0.086 40.724 40.800 0.017 0.000 0.953 81 D HN 0.073 nan 8.370 nan 0.000 0.505 82 T N 0.904 115.469 114.554 0.019 0.000 2.814 82 T HA 0.249 4.595 4.350 -0.006 0.000 0.297 82 T C 1.593 176.301 174.700 0.014 0.000 0.956 82 T CA 0.098 62.204 62.100 0.010 0.000 1.123 82 T CB 1.611 70.492 68.868 0.022 0.000 0.902 82 T HN 0.283 nan 8.240 nan 0.000 0.528 83 E N 2.992 123.193 120.200 0.002 0.000 2.106 83 E HA -0.121 4.225 4.350 -0.006 0.000 0.192 83 E C 1.121 177.731 176.600 0.016 0.000 0.984 83 E CA 0.633 57.036 56.400 0.005 0.000 0.806 83 E CB -0.267 29.431 29.700 -0.005 0.000 0.750 83 E HN 0.604 nan 8.360 nan 0.000 0.458 84 N N 0.731 119.445 118.700 0.024 0.000 2.416 84 N HA 0.253 4.990 4.740 -0.006 0.000 0.271 84 N C 1.133 176.694 175.510 0.084 0.000 1.245 84 N CA 0.532 53.619 53.050 0.063 0.000 0.940 84 N CB 0.956 39.496 38.487 0.089 0.000 1.175 84 N HN 0.295 nan 8.380 nan 0.000 0.483 85 A N 4.599 127.448 122.820 0.047 0.000 1.917 85 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 85 A C 2.119 179.700 177.584 -0.004 0.000 1.182 85 A CA 2.084 54.133 52.037 0.020 0.000 0.633 85 A CB -0.854 18.150 19.000 0.007 0.000 0.819 85 A HN 0.763 nan 8.150 nan 0.000 0.448 86 A N -2.222 120.599 122.820 0.000 0.000 2.019 86 A HA -0.040 4.276 4.320 -0.006 0.000 0.219 86 A C 1.690 179.100 177.584 -0.290 0.000 1.164 86 A CA 1.497 53.453 52.037 -0.135 0.000 0.644 86 A CB -0.558 18.359 19.000 -0.139 0.000 0.805 86 A HN 0.641 nan 8.150 nan 0.000 0.449 87 Y N -1.389 118.849 120.300 -0.105 0.000 2.531 87 Y HA 0.284 4.831 4.550 -0.005 0.000 0.249 87 Y C 0.892 176.720 175.900 -0.120 0.000 1.168 87 Y CA -0.419 57.599 58.100 -0.136 0.000 1.226 87 Y CB 0.265 38.652 38.460 -0.121 0.000 1.177 87 Y HN 0.143 nan 8.280 nan 0.000 0.527 88 R N 1.634 122.147 120.500 0.022 0.000 2.216 88 R HA 0.270 4.607 4.340 -0.006 0.000 0.332 88 R C -0.902 175.391 176.300 -0.011 0.000 1.056 88 R CA -0.634 55.475 56.100 0.016 0.000 0.901 88 R CB 0.328 30.642 30.300 0.022 0.000 1.039 88 R HN 0.128 nan 8.270 nan 0.000 0.456 89 L N 7.693 128.931 121.223 0.025 0.000 2.367 89 L HA 0.355 4.692 4.340 -0.006 0.000 0.275 89 L C -2.225 174.714 176.870 0.116 0.000 1.129 89 L CA -1.755 53.121 54.840 0.061 0.000 0.839 89 L CB 0.936 43.081 42.059 0.143 0.000 1.133 89 L HN 0.577 nan 8.230 nan 0.000 0.453 90 P HA 0.150 nan 4.420 nan 0.000 0.269 90 P C -1.136 176.393 177.300 0.382 0.000 1.215 90 P CA -0.078 63.152 63.100 0.216 0.000 0.780 90 P CB 0.677 32.487 31.700 0.184 0.000 0.898 91 S N 3.092 118.943 115.700 0.252 0.000 2.578 91 S HA 0.305 4.771 4.470 -0.006 0.000 0.283 91 S C -1.574 172.968 174.600 -0.097 0.000 1.195 91 S CA -0.984 57.281 58.200 0.107 0.000 1.050 91 S CB 0.831 64.051 63.200 0.035 0.000 1.012 91 S HN 0.361 nan 8.310 nan 0.000 0.511 92 P HA -0.006 nan 4.420 nan 0.000 0.216 92 P C -0.302 176.788 177.300 -0.350 0.000 1.153 92 P CA 0.564 63.146 63.100 -0.863 0.000 0.848 92 P CB -0.042 31.215 31.700 -0.739 0.000 0.787 93 N N -0.827 117.753 118.700 -0.200 0.000 2.705 93 N HA -0.190 4.546 4.740 -0.006 0.000 0.255 93 N C 1.060 176.513 175.510 -0.096 0.000 1.008 93 N CA 1.477 54.464 53.050 -0.104 0.000 0.742 93 N CB -1.667 36.788 38.487 -0.053 0.000 0.906 93 N HN 0.451 nan 8.380 nan 0.000 0.541 94 G N -1.799 106.932 108.800 -0.115 0.000 2.376 94 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.208 94 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.208 94 G C 0.247 175.088 174.900 -0.098 0.000 1.032 94 G CA 0.379 45.428 45.100 -0.085 0.000 0.641 94 G HN 1.260 nan 8.290 nan 0.000 0.503 95 A N 1.147 123.886 122.820 -0.135 0.000 2.567 95 A HA 0.465 4.782 4.320 -0.006 0.000 0.240 95 A C 0.946 178.448 177.584 -0.136 0.000 1.053 95 A CA 1.556 53.522 52.037 -0.119 0.000 0.755 95 A CB -0.060 18.851 19.000 -0.150 0.000 0.978 95 A HN 1.566 nan 8.150 nan 0.000 0.507 96 N N 0.899 119.556 118.700 -0.072 0.000 2.301 96 N HA 0.052 4.788 4.740 -0.006 0.000 0.247 96 N C -1.175 174.315 175.510 -0.033 0.000 1.347 96 N CA -0.274 52.736 53.050 -0.067 0.000 0.844 96 N CB 0.448 38.900 38.487 -0.058 0.000 1.332 96 N HN 0.461 nan 8.380 nan 0.000 0.494 97 D N 0.883 121.280 120.400 -0.006 0.000 2.473 97 D HA 0.464 5.100 4.640 -0.006 0.000 0.226 97 D C 0.930 177.244 176.300 0.023 0.000 1.089 97 D CA -0.356 53.651 54.000 0.011 0.000 0.883 97 D CB 1.518 42.331 40.800 0.022 0.000 1.029 97 D HN 0.231 nan 8.370 nan 0.000 0.517 98 A N 4.658 127.489 122.820 0.019 0.000 1.940 98 A HA -0.196 4.120 4.320 -0.006 0.000 0.219 98 A C 2.125 179.747 177.584 0.064 0.000 1.176 98 A CA 1.285 53.364 52.037 0.070 0.000 0.631 98 A CB -0.262 18.770 19.000 0.053 0.000 0.814 98 A HN 0.603 nan 8.150 nan 0.000 0.446 99 R N -0.992 119.418 120.500 -0.151 0.000 2.083 99 R HA -0.175 4.161 4.340 -0.006 0.000 0.237 99 R C 2.165 178.313 176.300 -0.254 0.000 1.137 99 R CA 1.747 57.448 56.100 -0.665 0.000 0.951 99 R CB -0.209 29.759 30.300 -0.554 0.000 0.851 99 R HN 0.468 nan 8.270 nan 0.000 0.434 100 Q N -0.202 119.567 119.800 -0.051 0.000 2.172 100 Q HA -0.006 4.331 4.340 -0.006 0.000 0.200 100 Q C 2.000 178.048 176.000 0.081 0.000 0.964 100 Q CA 1.396 57.256 55.803 0.096 0.000 0.855 100 Q CB -0.190 28.634 28.738 0.142 0.000 0.918 100 Q HN 0.433 nan 8.270 nan 0.000 0.444 101 A N 0.410 123.270 122.820 0.067 0.000 1.877 101 A HA -0.129 4.188 4.320 -0.006 0.000 0.216 101 A C 2.430 179.976 177.584 -0.062 0.000 1.186 101 A CA 1.605 53.684 52.037 0.070 0.000 0.620 101 A CB -0.735 18.400 19.000 0.224 0.000 0.822 101 A HN 0.199 nan 8.150 nan 0.000 0.443 102 V N -0.126 119.793 119.914 0.007 0.000 2.343 102 V HA -0.247 3.869 4.120 -0.006 0.000 0.247 102 V C 3.064 178.969 176.094 -0.315 0.000 1.051 102 V CA 1.929 64.214 62.300 -0.024 0.000 1.036 102 V CB -1.228 30.765 31.823 0.284 0.000 0.654 102 V HN 0.630 nan 8.190 nan 0.000 0.451 103 A N 0.506 123.185 122.820 -0.235 0.000 1.883 103 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 103 A C 2.439 179.654 177.584 -0.615 0.000 1.186 103 A CA 2.101 53.905 52.037 -0.389 0.000 0.624 103 A CB -1.324 17.819 19.000 0.239 0.000 0.822 103 A HN 0.527 nan 8.150 nan 0.000 0.444 104 G N -0.635 107.716 108.800 -0.748 0.000 2.418 104 G HA2 -0.009 3.948 3.960 -0.006 0.000 0.217 104 G HA3 -0.009 3.948 3.960 -0.006 0.000 0.217 104 G C 1.767 176.187 174.900 -0.800 0.000 1.158 104 G CA 1.609 45.852 45.100 -1.428 0.000 0.771 104 G HN 0.823 nan 8.290 nan 0.000 0.545 105 A N 1.209 123.690 122.820 -0.565 0.000 1.877 105 A HA 0.251 4.567 4.320 -0.006 0.000 0.216 105 A C 2.847 180.176 177.584 -0.425 0.000 1.186 105 A CA 2.439 54.227 52.037 -0.416 0.000 0.620 105 A CB -0.924 17.891 19.000 -0.308 0.000 0.822 105 A HN 0.810 nan 8.150 nan 0.000 0.443 106 A N -0.378 122.096 122.820 -0.576 0.000 1.858 106 A HA -0.050 4.266 4.320 -0.006 0.000 0.216 106 A C 2.224 179.499 177.584 -0.515 0.000 1.190 106 A CA 1.550 53.221 52.037 -0.611 0.000 0.617 106 A CB -0.688 17.674 19.000 -1.063 0.000 0.827 106 A HN 0.462 nan 8.150 nan 0.000 0.443 107 L N -0.913 119.929 121.223 -0.635 0.000 2.017 107 L HA -0.185 4.152 4.340 -0.006 0.000 0.208 107 L C 2.733 179.486 176.870 -0.195 0.000 1.073 107 L CA 1.497 56.153 54.840 -0.306 0.000 0.745 107 L CB -0.384 41.588 42.059 -0.146 0.000 0.894 107 L HN 0.279 nan 8.230 nan 0.000 0.432 108 K N -0.251 119.989 120.400 -0.268 0.000 2.026 108 K HA -0.205 4.112 4.320 -0.006 0.000 0.208 108 K C 2.104 178.575 176.600 -0.214 0.000 1.048 108 K CA 1.650 57.804 56.287 -0.220 0.000 0.929 108 K CB -0.268 32.081 32.500 -0.253 0.000 0.713 108 K HN 0.098 nan 8.250 nan 0.000 0.439 109 M N 1.078 120.562 119.600 -0.194 0.000 2.067 109 M HA -0.117 4.359 4.480 -0.006 0.000 0.260 109 M C 1.940 178.194 176.300 -0.076 0.000 1.069 109 M CA 1.504 56.730 55.300 -0.123 0.000 1.117 109 M CB -0.515 32.035 32.600 -0.083 0.000 1.334 109 M HN 0.092 nan 8.290 nan 0.000 0.407 110 L N -1.058 120.147 121.223 -0.029 0.000 2.083 110 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 110 L C 2.320 179.265 176.870 0.125 0.000 1.083 110 L CA 1.284 56.195 54.840 0.117 0.000 0.752 110 L CB -0.901 41.221 42.059 0.106 0.000 0.899 110 L HN 0.312 nan 8.230 nan 0.000 0.433 111 S N -0.627 115.073 115.700 -0.000 0.000 2.355 111 S HA -0.157 4.309 4.470 -0.006 0.000 0.222 111 S C 2.213 176.746 174.600 -0.113 0.000 1.031 111 S CA 1.518 59.707 58.200 -0.018 0.000 0.993 111 S CB -0.138 63.032 63.200 -0.049 0.000 0.859 111 S HN 0.343 nan 8.310 nan 0.000 0.453 112 S N 1.784 117.300 115.700 -0.307 0.000 2.368 112 S HA 0.012 4.478 4.470 -0.006 0.000 0.225 112 S C 1.823 176.158 174.600 -0.441 0.000 1.030 112 S CA 0.961 58.764 58.200 -0.661 0.000 0.999 112 S CB -0.443 61.867 63.200 -1.485 0.000 0.844 112 S HN 0.335 nan 8.310 nan 0.000 0.459 113 L N -0.816 120.290 121.223 -0.195 0.000 2.027 113 L HA -0.088 4.248 4.340 -0.006 0.000 0.206 113 L C 1.861 178.584 176.870 -0.245 0.000 1.074 113 L CA 1.420 56.214 54.840 -0.076 0.000 0.745 113 L CB -0.361 41.616 42.059 -0.137 0.000 0.898 113 L HN 0.353 nan 8.230 nan 0.000 0.433 114 Y N -1.987 118.344 120.300 0.052 0.000 2.458 114 Y HA 0.223 4.769 4.550 -0.006 0.000 0.254 114 Y C 1.177 177.172 175.900 0.159 0.000 1.120 114 Y CA -0.390 57.767 58.100 0.096 0.000 1.282 114 Y CB 0.157 38.652 38.460 0.058 0.000 1.109 114 Y HN 0.010 nan 8.280 nan 0.000 0.526 115 M N 0.818 120.518 119.600 0.166 0.000 2.247 115 M HA 0.107 4.584 4.480 -0.006 0.000 0.326 115 M C 0.371 176.609 176.300 -0.104 0.000 1.134 115 M CA -0.306 55.029 55.300 0.059 0.000 1.136 115 M CB 0.778 33.365 32.600 -0.021 0.000 1.454 115 M HN -0.067 nan 8.290 nan 0.000 0.467 116 K N 2.848 122.944 120.400 -0.508 0.000 2.430 116 K HA 0.084 4.401 4.320 -0.006 0.000 0.280 116 K C -2.126 174.273 176.600 -0.336 0.000 1.063 116 K CA -0.983 54.769 56.287 -0.891 0.000 1.071 116 K CB 0.217 32.069 32.500 -1.081 0.000 0.899 116 K HN 0.210 nan 8.250 nan 0.000 0.473 117 P HA 0.002 nan 4.420 nan 0.000 0.235 117 P C 0.370 177.630 177.300 -0.065 0.000 1.765 117 P CA -0.151 62.914 63.100 -0.059 0.000 1.034 117 P CB 0.352 32.065 31.700 0.020 0.000 1.984 118 V N 0.519 120.376 119.914 -0.095 0.000 2.469 118 V HA -0.235 3.882 4.120 -0.006 0.000 0.251 118 V C 1.771 177.844 176.094 -0.035 0.000 1.064 118 V CA 2.222 64.479 62.300 -0.071 0.000 1.066 118 V CB -1.606 30.172 31.823 -0.076 0.000 0.667 118 V HN 0.430 nan 8.190 nan 0.000 0.461 119 E N -0.130 120.055 120.200 -0.025 0.000 1.800 119 E HA 0.359 4.705 4.350 -0.006 0.000 0.262 119 E C 1.213 177.814 176.600 0.001 0.000 1.219 119 E CA 1.583 57.978 56.400 -0.008 0.000 1.051 119 E CB -1.273 28.427 29.700 -0.000 0.000 1.074 119 E HN 0.912 nan 8.360 nan 0.000 0.433 120 Q N -0.769 119.031 119.800 -0.001 0.000 2.306 120 Q HA -0.375 3.962 4.340 -0.006 0.000 0.179 120 Q C 0.992 176.998 176.000 0.009 0.000 2.892 120 Q CA 2.966 58.772 55.803 0.004 0.000 0.250 120 Q CB -3.241 25.501 28.738 0.007 0.000 0.245 120 Q HN 1.528 nan 8.270 nan 0.000 0.415 121 P HA -0.094 nan 4.420 nan 0.000 0.221 121 P C 1.321 178.637 177.300 0.027 0.000 1.141 121 P CA 3.480 66.594 63.100 0.024 0.000 0.794 121 P CB -1.854 29.867 31.700 0.035 0.000 0.764 122 N N -1.188 117.522 118.700 0.016 0.000 2.149 122 N HA 0.084 4.821 4.740 -0.006 0.000 0.188 122 N C 0.086 175.614 175.510 0.030 0.000 1.019 122 N CA 1.498 54.560 53.050 0.021 0.000 0.857 122 N CB -1.958 36.528 38.487 -0.003 0.000 0.997 122 N HN 0.588 nan 8.380 nan 0.000 0.426 123 P HA 0.482 nan 4.420 nan 0.000 0.284 123 P C 0.799 178.113 177.300 0.024 0.000 1.253 123 P CA 1.349 64.462 63.100 0.021 0.000 0.800 123 P CB 0.072 31.781 31.700 0.015 0.000 0.961 124 N N -0.011 118.703 118.700 0.023 0.000 3.078 124 N HA -0.318 4.418 4.740 -0.006 0.000 0.221 124 N C 0.668 176.195 175.510 0.028 0.000 0.163 124 N CA 2.948 56.014 53.050 0.025 0.000 3.866 124 N CB -2.900 35.603 38.487 0.026 0.000 1.005 124 N HN 0.729 nan 8.380 nan 0.000 0.246 125 P HA 0.305 nan 4.420 nan 0.000 0.212 125 P C 1.933 179.257 177.300 0.041 0.000 1.180 125 P CA 3.768 66.888 63.100 0.034 0.000 0.906 125 P CB -0.894 30.826 31.700 0.033 0.000 0.782 126 G N -1.271 107.565 108.800 0.059 0.000 2.813 126 G HA2 0.302 4.259 3.960 -0.006 0.000 0.209 126 G HA3 0.302 4.259 3.960 -0.006 0.000 0.209 126 G C 0.993 175.944 174.900 0.084 0.000 1.150 126 G CA 0.833 45.992 45.100 0.099 0.000 0.785 126 G HN 0.666 nan 8.290 nan 0.000 0.535 127 A N 0.008 122.857 122.820 0.048 0.000 3.051 127 A HA 0.506 4.822 4.320 -0.006 0.000 0.275 127 A C 1.171 178.755 177.584 0.000 0.000 1.900 127 A CA 1.018 53.074 52.037 0.030 0.000 1.496 127 A CB -1.296 17.716 19.000 0.020 0.000 1.013 127 A HN 0.832 nan 8.150 nan 0.000 0.611 128 N N 0.506 119.202 118.700 -0.006 0.000 1.874 128 N HA 0.171 4.908 4.740 -0.006 0.000 0.244 128 N C -0.090 175.379 175.510 -0.069 0.000 1.422 128 N CA 0.135 53.152 53.050 -0.055 0.000 0.727 128 N CB -0.407 38.035 38.487 -0.075 0.000 1.128 128 N HN 0.419 nan 8.380 nan 0.000 0.566 129 I N 2.641 123.180 120.570 -0.051 0.000 2.377 129 I HA 0.473 4.639 4.170 -0.006 0.000 0.293 129 I C 0.843 176.916 176.117 -0.073 0.000 0.987 129 I CA -0.933 60.278 61.300 -0.149 0.000 1.185 129 I CB 1.962 39.751 38.000 -0.351 0.000 1.341 129 I HN 0.430 nan 8.210 nan 0.000 0.455 130 S N 3.107 118.749 115.700 -0.096 0.000 2.614 130 S HA 0.157 4.623 4.470 -0.006 0.000 0.265 130 S C 0.582 175.219 174.600 0.062 0.000 1.303 130 S CA -0.592 57.601 58.200 -0.012 0.000 1.000 130 S CB 1.201 64.385 63.200 -0.027 0.000 0.935 130 S HN 0.572 nan 8.310 nan 0.000 0.551 131 D N 0.858 121.329 120.400 0.118 0.000 2.144 131 D HA -0.103 4.533 4.640 -0.006 0.000 0.200 131 D C 1.748 178.125 176.300 0.129 0.000 0.978 131 D CA 1.305 55.414 54.000 0.181 0.000 0.833 131 D CB -0.643 40.219 40.800 0.104 0.000 0.961 131 D HN 0.744 nan 8.370 nan 0.000 0.470 132 N N 1.010 119.744 118.700 0.055 0.000 2.120 132 N HA -0.163 4.574 4.740 -0.006 0.000 0.188 132 N C 1.680 177.197 175.510 0.012 0.000 1.024 132 N CA 1.840 54.908 53.050 0.030 0.000 0.852 132 N CB -0.086 38.406 38.487 0.008 0.000 1.003 132 N HN 0.046 nan 8.380 nan 0.000 0.424 133 A N -0.339 122.455 122.820 -0.044 0.000 1.865 133 A HA -0.169 4.147 4.320 -0.006 0.000 0.217 133 A C 1.984 179.515 177.584 -0.088 0.000 1.191 133 A CA 1.550 53.514 52.037 -0.122 0.000 0.623 133 A CB -1.360 17.485 19.000 -0.259 0.000 0.826 133 A HN 0.509 nan 8.150 nan 0.000 0.444 134 Y N -0.106 120.203 120.300 0.015 0.000 2.224 134 Y HA -0.085 4.461 4.550 -0.006 0.000 0.289 134 Y C 2.926 178.836 175.900 0.017 0.000 1.146 134 Y CA 0.714 58.829 58.100 0.024 0.000 1.182 134 Y CB -0.751 37.721 38.460 0.021 0.000 0.983 134 Y HN 0.337 nan 8.280 nan 0.000 0.524 135 A N -0.178 122.740 122.820 0.163 0.000 1.902 135 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 135 A C 2.179 179.797 177.584 0.057 0.000 1.181 135 A CA 1.554 53.646 52.037 0.091 0.000 0.623 135 A CB -0.506 18.533 19.000 0.065 0.000 0.818 135 A HN 0.350 nan 8.150 nan 0.000 0.443 136 Q N -0.277 119.545 119.800 0.036 0.000 2.084 136 Q HA -0.087 4.250 4.340 -0.006 0.000 0.202 136 Q C 2.170 178.170 176.000 -0.000 0.000 0.978 136 Q CA 1.265 57.075 55.803 0.011 0.000 0.844 136 Q CB -0.462 28.274 28.738 -0.003 0.000 0.898 136 Q HN 0.725 nan 8.270 nan 0.000 0.426 137 L N -0.372 120.856 121.223 0.009 0.000 2.093 137 L HA -0.083 4.254 4.340 -0.006 0.000 0.208 137 L C 2.370 179.249 176.870 0.015 0.000 1.085 137 L CA 1.090 55.921 54.840 -0.015 0.000 0.755 137 L CB -0.770 41.306 42.059 0.030 0.000 0.904 137 L HN 0.256 nan 8.230 nan 0.000 0.435 138 G N 0.082 108.917 108.800 0.059 0.000 2.422 138 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.218 138 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.218 138 G C 1.640 176.563 174.900 0.039 0.000 1.146 138 G CA 0.469 45.604 45.100 0.057 0.000 0.769 138 G HN 0.206 nan 8.290 nan 0.000 0.547 139 L N 0.194 121.434 121.223 0.028 0.000 2.012 139 L HA -0.141 4.196 4.340 -0.006 0.000 0.210 139 L C 3.030 179.911 176.870 0.019 0.000 1.073 139 L CA 0.755 55.608 54.840 0.023 0.000 0.748 139 L CB -0.534 41.533 42.059 0.015 0.000 0.891 139 L HN 0.110 nan 8.230 nan 0.000 0.431 140 V N -0.059 119.853 119.914 -0.004 0.000 2.261 140 V HA -0.312 3.805 4.120 -0.006 0.000 0.246 140 V C 2.404 178.507 176.094 0.015 0.000 1.047 140 V CA 1.773 64.059 62.300 -0.023 0.000 1.015 140 V CB -0.428 31.340 31.823 -0.092 0.000 0.642 140 V HN 0.322 nan 8.190 nan 0.000 0.446 141 L N -0.089 121.150 121.223 0.026 0.000 2.012 141 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 141 L C 2.470 179.413 176.870 0.123 0.000 1.073 141 L CA 1.891 56.782 54.840 0.085 0.000 0.748 141 L CB -0.768 41.337 42.059 0.076 0.000 0.891 141 L HN 0.368 nan 8.230 nan 0.000 0.431 142 D N -0.259 120.194 120.400 0.088 0.000 2.097 142 D HA -0.189 4.447 4.640 -0.006 0.000 0.195 142 D C 2.187 178.546 176.300 0.098 0.000 0.989 142 D CA 1.446 55.499 54.000 0.088 0.000 0.827 142 D CB -0.245 40.590 40.800 0.058 0.000 0.966 142 D HN 0.442 nan 8.370 nan 0.000 0.456 143 R N 1.057 121.608 120.500 0.086 0.000 2.189 143 R HA -0.013 4.324 4.340 -0.006 0.000 0.218 143 R C 2.048 178.431 176.300 0.138 0.000 1.074 143 R CA 1.380 57.533 56.100 0.088 0.000 0.991 143 R CB -0.542 29.798 30.300 0.066 0.000 0.883 143 R HN 0.149 nan 8.270 nan 0.000 0.457 144 S N 1.115 116.924 115.700 0.182 0.000 2.382 144 S HA -0.091 4.376 4.470 -0.006 0.000 0.228 144 S C 2.082 176.873 174.600 0.318 0.000 1.027 144 S CA 1.123 59.501 58.200 0.296 0.000 0.991 144 S CB -0.500 62.850 63.200 0.249 0.000 0.823 144 S HN 0.161 nan 8.310 nan 0.000 0.469 145 V N 2.240 122.335 119.914 0.301 0.000 2.332 145 V HA -0.124 3.992 4.120 -0.006 0.000 0.248 145 V C 2.533 178.702 176.094 0.126 0.000 1.055 145 V CA 1.865 64.335 62.300 0.282 0.000 1.038 145 V CB -0.878 31.068 31.823 0.205 0.000 0.651 145 V HN 0.494 nan 8.190 nan 0.000 0.450 146 L N -0.503 120.769 121.223 0.082 0.000 2.217 146 L HA -0.085 4.252 4.340 -0.006 0.000 0.211 146 L C 2.375 179.223 176.870 -0.037 0.000 1.107 146 L CA 1.283 56.136 54.840 0.020 0.000 0.783 146 L CB -0.486 41.589 42.059 0.027 0.000 0.919 146 L HN 0.369 nan 8.230 nan 0.000 0.442 147 E N 0.617 120.794 120.200 -0.038 0.000 2.318 147 E HA 0.113 4.459 4.350 -0.006 0.000 0.193 147 E C 0.966 177.181 176.600 -0.643 0.000 0.998 147 E CA 0.132 56.435 56.400 -0.160 0.000 0.859 147 E CB 0.102 29.850 29.700 0.080 0.000 0.812 147 E HN 0.374 nan 8.360 nan 0.000 0.492 148 A N 3.828 126.156 122.820 -0.820 0.000 2.580 148 A HA 0.019 4.336 4.320 -0.006 0.000 0.244 148 A C -2.065 175.128 177.584 -0.652 0.000 1.045 148 A CA -0.860 50.449 52.037 -1.214 0.000 0.761 148 A CB -0.368 18.388 19.000 -0.407 0.000 0.962 148 A HN -0.016 nan 8.150 nan 0.000 0.512 149 P HA 0.207 nan 4.420 nan 0.000 0.267 149 P C 0.905 178.140 177.300 -0.108 0.000 1.209 149 P CA 1.326 64.273 63.100 -0.255 0.000 0.763 149 P CB 0.816 32.427 31.700 -0.148 0.000 0.816 150 G N 2.148 110.905 108.800 -0.072 0.000 2.195 150 G HA2 -0.008 3.948 3.960 -0.006 0.000 0.246 150 G HA3 -0.008 3.948 3.960 -0.006 0.000 0.246 150 G C 0.498 175.377 174.900 -0.035 0.000 0.984 150 G CA 0.291 45.373 45.100 -0.031 0.000 0.633 150 G HN 1.038 nan 8.290 nan 0.000 0.525 151 G N -2.269 106.497 108.800 -0.056 0.000 2.814 151 G HA2 0.244 4.200 3.960 -0.006 0.000 0.677 151 G HA3 0.244 4.200 3.960 -0.006 0.000 0.677 151 G C -0.381 174.534 174.900 0.024 0.000 1.429 151 G CA 0.045 45.127 45.100 -0.029 0.000 0.868 151 G HN 1.567 nan 8.290 nan 0.000 0.553 152 V N 0.988 120.921 119.914 0.031 0.000 2.487 152 V HA 0.592 4.709 4.120 -0.006 0.000 0.298 152 V C -0.500 175.532 176.094 -0.103 0.000 1.028 152 V CA -0.121 62.206 62.300 0.045 0.000 0.860 152 V CB 1.895 33.794 31.823 0.128 0.000 0.991 152 V HN 0.907 nan 8.190 nan 0.000 0.427 153 D N 3.590 123.900 120.400 -0.150 0.000 2.462 153 D HA 0.328 4.965 4.640 -0.006 0.000 0.249 153 D C 1.167 177.193 176.300 -0.457 0.000 1.117 153 D CA -0.499 53.376 54.000 -0.209 0.000 0.900 153 D CB 0.914 41.666 40.800 -0.080 0.000 1.039 153 D HN 0.398 nan 8.370 nan 0.000 0.516 154 R N 1.579 121.653 120.500 -0.711 0.000 2.193 154 R HA -0.086 4.251 4.340 -0.006 0.000 0.229 154 R C 1.072 177.170 176.300 -0.337 0.000 1.110 154 R CA 1.073 56.565 56.100 -1.013 0.000 0.988 154 R CB 0.286 30.185 30.300 -0.667 0.000 0.871 154 R HN 0.502 nan 8.270 nan 0.000 0.458 155 E N 0.645 120.735 120.200 -0.183 0.000 2.371 155 E HA -0.035 4.311 4.350 -0.006 0.000 0.194 155 E C 0.364 176.969 176.600 0.009 0.000 1.012 155 E CA 0.328 56.695 56.400 -0.055 0.000 0.860 155 E CB 0.246 29.916 29.700 -0.050 0.000 0.811 155 E HN 0.224 nan 8.360 nan 0.000 0.502 156 S N 0.285 116.000 115.700 0.024 0.000 2.572 156 S HA 0.270 4.736 4.470 -0.006 0.000 0.279 156 S C 1.235 175.915 174.600 0.134 0.000 1.341 156 S CA -0.136 58.110 58.200 0.076 0.000 1.043 156 S CB 1.718 64.968 63.200 0.083 0.000 0.887 156 S HN 0.156 nan 8.310 nan 0.000 0.516 157 A N 3.207 126.086 122.820 0.099 0.000 1.933 157 A HA -0.036 4.281 4.320 -0.006 0.000 0.218 157 A C 2.386 180.065 177.584 0.158 0.000 1.175 157 A CA 1.864 53.965 52.037 0.106 0.000 0.628 157 A CB -1.474 17.559 19.000 0.056 0.000 0.814 157 A HN 0.871 nan 8.150 nan 0.000 0.444 158 S N -1.179 114.610 115.700 0.149 0.000 2.368 158 S HA -0.137 4.329 4.470 -0.006 0.000 0.225 158 S C 1.669 176.406 174.600 0.230 0.000 1.030 158 S CA 1.458 59.773 58.200 0.192 0.000 0.999 158 S CB -0.521 62.755 63.200 0.128 0.000 0.844 158 S HN 0.630 nan 8.310 nan 0.000 0.459 159 F N 2.125 122.113 119.950 0.063 0.000 2.102 159 F HA -0.091 4.433 4.527 -0.005 0.000 0.298 159 F C 2.181 177.993 175.800 0.020 0.000 1.105 159 F CA 1.414 59.426 58.000 0.020 0.000 1.239 159 F CB -0.351 38.650 39.000 0.002 0.000 0.991 159 F HN 0.108 nan 8.300 nan 0.000 0.474 160 M N -0.976 118.773 119.600 0.249 0.000 2.117 160 M HA -0.181 4.295 4.480 -0.006 0.000 0.262 160 M C 2.170 178.506 176.300 0.060 0.000 1.065 160 M CA 1.785 57.170 55.300 0.142 0.000 1.114 160 M CB -0.797 31.903 32.600 0.166 0.000 1.361 160 M HN 0.329 nan 8.290 nan 0.000 0.408 161 F N 1.212 121.151 119.950 -0.018 0.000 2.102 161 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 161 F C 2.171 177.933 175.800 -0.065 0.000 1.105 161 F CA 1.749 59.734 58.000 -0.025 0.000 1.239 161 F CB -1.045 37.952 39.000 -0.006 0.000 0.991 161 F HN 0.070 nan 8.300 nan 0.000 0.474 162 G N 0.013 108.596 108.800 -0.363 0.000 2.476 162 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.218 162 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.218 162 G C 1.543 176.160 174.900 -0.470 0.000 1.164 162 G CA 1.000 45.796 45.100 -0.506 0.000 0.768 162 G HN 0.506 nan 8.290 nan 0.000 0.560 163 E N 0.140 120.076 120.200 -0.440 0.000 2.085 163 E HA -0.155 4.191 4.350 -0.006 0.000 0.194 163 E C 2.153 178.622 176.600 -0.218 0.000 0.994 163 E CA 0.945 57.145 56.400 -0.333 0.000 0.801 163 E CB -0.134 29.409 29.700 -0.263 0.000 0.743 163 E HN 0.308 nan 8.360 nan 0.000 0.453 164 D N 0.518 120.797 120.400 -0.201 0.000 2.104 164 D HA -0.144 4.492 4.640 -0.006 0.000 0.194 164 D C 1.999 178.205 176.300 -0.157 0.000 0.994 164 D CA 0.840 54.759 54.000 -0.134 0.000 0.830 164 D CB -0.036 40.720 40.800 -0.075 0.000 0.959 164 D HN -0.030 nan 8.370 nan 0.000 0.452 165 V N 1.184 120.921 119.914 -0.295 0.000 2.255 165 V HA -0.256 3.861 4.120 -0.006 0.000 0.247 165 V C 2.703 178.833 176.094 0.061 0.000 1.051 165 V CA 2.020 64.227 62.300 -0.156 0.000 1.018 165 V CB -1.059 30.590 31.823 -0.289 0.000 0.641 165 V HN 0.303 nan 8.190 nan 0.000 0.445 166 A N -0.173 122.624 122.820 -0.038 0.000 1.917 166 A HA -0.300 4.016 4.320 -0.006 0.000 0.219 166 A C 1.980 179.616 177.584 0.087 0.000 1.182 166 A CA 2.205 54.255 52.037 0.022 0.000 0.633 166 A CB -0.732 18.195 19.000 -0.121 0.000 0.819 166 A HN 0.563 nan 8.150 nan 0.000 0.448 167 D N -0.296 120.110 120.400 0.011 0.000 2.104 167 D HA -0.121 4.515 4.640 -0.006 0.000 0.194 167 D C 2.094 178.431 176.300 0.062 0.000 0.994 167 D CA 1.543 55.565 54.000 0.037 0.000 0.830 167 D CB -0.498 40.294 40.800 -0.012 0.000 0.959 167 D HN 0.237 nan 8.370 nan 0.000 0.452 168 V N 0.494 120.408 119.914 -0.001 0.000 2.261 168 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 168 V C 2.234 178.241 176.094 -0.144 0.000 1.047 168 V CA 1.411 63.645 62.300 -0.111 0.000 1.015 168 V CB -0.663 31.034 31.823 -0.211 0.000 0.642 168 V HN 0.072 nan 8.190 nan 0.000 0.446 169 F N -0.817 119.111 119.950 -0.036 0.000 2.134 169 F HA -0.153 4.370 4.527 -0.006 0.000 0.299 169 F C 2.154 177.925 175.800 -0.048 0.000 1.097 169 F CA 2.005 59.966 58.000 -0.065 0.000 1.264 169 F CB -0.679 38.285 39.000 -0.060 0.000 1.001 169 F HN 0.115 nan 8.300 nan 0.000 0.479 170 F N 0.620 120.612 119.950 0.070 0.000 2.102 170 F HA -0.142 4.381 4.527 -0.006 0.000 0.298 170 F C 2.374 178.158 175.800 -0.026 0.000 1.105 170 F CA 1.296 59.303 58.000 0.012 0.000 1.239 170 F CB -0.816 38.180 39.000 -0.007 0.000 0.991 170 F HN -0.088 nan 8.300 nan 0.000 0.474 171 A N 0.182 123.022 122.820 0.034 0.000 1.908 171 A HA -0.196 4.120 4.320 -0.006 0.000 0.218 171 A C 2.117 179.592 177.584 -0.182 0.000 1.181 171 A CA 1.936 53.927 52.037 -0.076 0.000 0.627 171 A CB -1.282 17.704 19.000 -0.023 0.000 0.818 171 A HN 0.510 nan 8.150 nan 0.000 0.445 172 L N -0.824 120.276 121.223 -0.206 0.000 2.044 172 L HA 0.028 4.365 4.340 -0.006 0.000 0.205 172 L C 2.044 178.772 176.870 -0.236 0.000 1.075 172 L CA 1.794 56.466 54.840 -0.279 0.000 0.747 172 L CB -0.248 41.559 42.059 -0.421 0.000 0.903 172 L HN 0.364 nan 8.230 nan 0.000 0.435 173 L N -0.976 120.118 121.223 -0.215 0.000 2.513 173 L HA 0.101 4.438 4.340 -0.006 0.000 0.222 173 L C 0.916 177.716 176.870 -0.117 0.000 1.096 173 L CA -0.135 54.605 54.840 -0.167 0.000 0.857 173 L CB -0.455 41.423 42.059 -0.302 0.000 1.026 173 L HN 0.309 nan 8.230 nan 0.000 0.469 174 N N 1.382 119.889 118.700 -0.323 0.000 2.458 174 N HA -0.104 4.632 4.740 -0.006 0.000 0.258 174 N C -0.787 174.593 175.510 -0.217 0.000 1.219 174 N CA 0.385 53.182 53.050 -0.422 0.000 0.902 174 N CB 0.625 38.430 38.487 -1.136 0.000 1.076 174 N HN -0.018 nan 8.380 nan 0.000 0.455 175 D N 5.000 125.343 120.400 -0.095 0.000 2.456 175 D HA 0.255 4.892 4.640 -0.006 0.000 0.287 175 D C -1.374 174.913 176.300 -0.022 0.000 1.186 175 D CA -1.957 52.032 54.000 -0.018 0.000 0.916 175 D CB 1.015 41.876 40.800 0.102 0.000 1.029 175 D HN 0.424 nan 8.370 nan 0.000 0.498 176 P HA -0.188 nan 4.420 nan 0.000 0.215 176 P C 0.659 177.959 177.300 0.000 0.000 1.163 176 P CA 1.023 64.110 63.100 -0.022 0.000 0.894 176 P CB 0.370 32.059 31.700 -0.018 0.000 0.791 177 R N -0.742 119.765 120.500 0.011 0.000 2.466 177 R HA 0.249 4.585 4.340 -0.006 0.000 0.279 177 R C 2.253 178.583 176.300 0.050 0.000 0.976 177 R CA 0.274 56.390 56.100 0.027 0.000 1.081 177 R CB -0.370 29.947 30.300 0.029 0.000 1.215 177 R HN 0.210 nan 8.270 nan 0.000 0.546 178 G N 1.309 110.146 108.800 0.062 0.000 2.469 178 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.220 178 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.220 178 G C 1.276 176.231 174.900 0.091 0.000 1.136 178 G CA 0.959 46.152 45.100 0.154 0.000 0.759 178 G HN 0.392 nan 8.290 nan 0.000 0.562 179 A N -0.081 122.704 122.820 -0.058 0.000 2.278 179 A HA 0.512 4.829 4.320 -0.006 0.000 0.212 179 A C 1.427 178.975 177.584 -0.060 0.000 1.213 179 A CA 0.613 52.551 52.037 -0.165 0.000 0.840 179 A CB -0.242 18.617 19.000 -0.236 0.000 0.866 179 A HN 0.324 nan 8.150 nan 0.000 0.489 180 S N 0.241 115.968 115.700 0.044 0.000 2.552 180 S HA 0.064 4.531 4.470 -0.006 0.000 0.289 180 S C 1.160 175.847 174.600 0.145 0.000 1.304 180 S CA 0.508 58.776 58.200 0.113 0.000 1.063 180 S CB 0.322 63.608 63.200 0.145 0.000 0.848 180 S HN 0.682 nan 8.310 nan 0.000 0.499 181 Q N 2.402 122.289 119.800 0.146 0.000 2.217 181 Q HA 0.304 4.640 4.340 -0.006 0.000 0.217 181 Q C 0.204 176.383 176.000 0.298 0.000 0.844 181 Q CA -0.336 55.532 55.803 0.108 0.000 0.957 181 Q CB -0.006 28.814 28.738 0.136 0.000 1.127 181 Q HN 0.789 nan 8.270 nan 0.000 0.503 182 E N 0.803 121.185 120.200 0.304 0.000 2.585 182 E HA 0.057 4.403 4.350 -0.006 0.000 0.252 182 E C 0.443 177.221 176.600 0.296 0.000 0.981 182 E CA 1.301 57.851 56.400 0.250 0.000 0.943 182 E CB -0.158 29.642 29.700 0.166 0.000 0.923 182 E HN 0.546 nan 8.360 nan 0.000 0.486 183 G N 3.637 112.570 108.800 0.223 0.000 2.234 183 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.235 183 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.235 183 G C -0.224 174.792 174.900 0.193 0.000 0.997 183 G CA 0.232 45.467 45.100 0.225 0.000 0.623 183 G HN 0.658 nan 8.290 nan 0.000 0.514 184 Y N 3.450 123.784 120.300 0.057 0.000 2.319 184 Y HA 0.665 5.211 4.550 -0.006 0.000 0.328 184 Y C 0.200 175.766 175.900 -0.557 0.000 1.133 184 Y CA -0.272 57.750 58.100 -0.131 0.000 1.265 184 Y CB 0.632 38.868 38.460 -0.373 0.000 1.218 184 Y HN 0.297 nan 8.280 nan 0.000 0.508 185 H N 5.388 123.758 119.070 -1.166 0.000 2.954 185 H HA 0.266 4.819 4.556 -0.006 0.000 0.361 185 H C -2.606 172.117 175.328 -1.008 0.000 1.122 185 H CA -1.814 53.736 56.048 -0.829 0.000 1.217 185 H CB 1.870 31.471 29.762 -0.269 0.000 1.776 185 H HN 0.541 nan 8.280 nan 0.000 0.533 186 P HA 0.076 nan 4.420 nan 0.000 0.270 186 P C -0.257 177.008 177.300 -0.058 0.000 1.223 186 P CA -0.036 62.980 63.100 -0.140 0.000 0.785 186 P CB 0.641 32.316 31.700 -0.043 0.000 0.923 187 T N 2.389 116.960 114.554 0.029 0.000 3.155 187 T HA 0.330 4.676 4.350 -0.006 0.000 0.384 187 T C -2.459 172.257 174.700 0.027 0.000 1.351 187 T CA -1.370 60.743 62.100 0.023 0.000 1.198 187 T CB 0.120 69.012 68.868 0.040 0.000 1.106 187 T HN 0.243 nan 8.240 nan 0.000 0.564 188 P HA 0.416 nan 4.420 nan 0.000 0.265 188 P C 0.428 177.715 177.300 -0.021 0.000 1.187 188 P CA 0.674 63.779 63.100 0.009 0.000 0.766 188 P CB 0.557 32.265 31.700 0.014 0.000 0.820 189 G N 0.938 109.705 108.800 -0.056 0.000 2.320 189 G HA2 0.201 4.158 3.960 -0.006 0.000 0.297 189 G HA3 0.201 4.158 3.960 -0.006 0.000 0.297 189 G C -1.479 173.230 174.900 -0.318 0.000 1.344 189 G CA -1.039 43.986 45.100 -0.127 0.000 0.851 189 G HN 0.549 nan 8.290 nan 0.000 0.567 190 R N -0.321 119.918 120.500 -0.436 0.000 2.570 190 R HA 0.362 4.698 4.340 -0.006 0.000 0.277 190 R C 0.273 175.783 176.300 -1.317 0.000 1.039 190 R CA 0.609 56.132 56.100 -0.962 0.000 1.065 190 R CB -0.196 29.610 30.300 -0.824 0.000 0.964 190 R HN 1.013 nan 8.270 nan 0.000 0.428 191 Y N -0.096 118.760 120.300 -2.406 0.000 4.929 191 Y HA -0.288 4.259 4.550 -0.006 0.000 0.253 191 Y C -0.315 174.765 175.900 -1.367 0.000 0.946 191 Y CA 0.706 57.382 58.100 -2.374 0.000 1.905 191 Y CB -1.404 36.312 38.460 -1.239 0.000 1.400 191 Y HN 0.512 nan 8.280 nan 0.000 0.531 192 K N 1.358 121.314 120.400 -0.740 0.000 2.201 192 K HA 0.369 4.685 4.320 -0.006 0.000 0.278 192 K C -0.090 176.607 176.600 0.161 0.000 1.027 192 K CA -0.798 55.407 56.287 -0.136 0.000 0.909 192 K CB 0.599 33.059 32.500 -0.066 0.000 1.062 192 K HN 0.102 nan 8.250 nan 0.000 0.465 193 F N 2.376 122.416 119.950 0.150 0.000 2.563 193 F HA 0.127 4.650 4.527 -0.005 0.000 0.363 193 F C 0.235 176.166 175.800 0.219 0.000 1.123 193 F CA 0.571 58.703 58.000 0.220 0.000 1.307 193 F CB 0.556 39.649 39.000 0.155 0.000 1.115 193 F HN 0.590 nan 8.300 nan 0.000 0.592 194 D N 2.800 122.705 120.400 -0.825 0.000 2.692 194 D HA 0.170 4.807 4.640 -0.006 0.000 0.303 194 D C -1.754 174.173 176.300 -0.621 0.000 1.278 194 D CA -0.583 53.074 54.000 -0.572 0.000 0.852 194 D CB 1.350 42.066 40.800 -0.139 0.000 1.375 194 D HN 0.502 nan 8.370 nan 0.000 0.453 195 D N 1.315 121.605 120.400 -0.183 0.000 2.493 195 D HA -0.026 4.611 4.640 -0.006 0.000 0.240 195 D C 0.155 176.423 176.300 -0.052 0.000 1.142 195 D CA 0.533 54.510 54.000 -0.039 0.000 0.872 195 D CB 0.706 41.545 40.800 0.066 0.000 1.173 195 D HN 0.228 nan 8.370 nan 0.000 0.467 196 E N 3.819 124.018 120.200 -0.003 0.000 2.493 196 E HA -0.062 4.284 4.350 -0.006 0.000 0.255 196 E C -1.441 175.175 176.600 0.025 0.000 0.999 196 E CA -1.150 55.265 56.400 0.026 0.000 0.934 196 E CB 1.084 30.842 29.700 0.097 0.000 0.940 196 E HN 0.253 nan 8.360 nan 0.000 0.473 197 P HA -0.167 nan 4.420 nan 0.000 0.221 197 P C 1.102 178.379 177.300 -0.038 0.000 1.145 197 P CA 1.400 64.488 63.100 -0.020 0.000 0.795 197 P CB 0.036 31.715 31.700 -0.036 0.000 0.775 198 T N -5.163 109.366 114.554 -0.041 0.000 3.081 198 T HA 0.002 4.349 4.350 -0.006 0.000 0.255 198 T C 0.410 174.878 174.700 -0.388 0.000 1.113 198 T CA 0.361 62.363 62.100 -0.164 0.000 1.082 198 T CB -0.752 68.030 68.868 -0.145 0.000 0.939 198 T HN 0.181 nan 8.240 nan 0.000 0.506 199 H N 0.995 120.067 119.070 0.004 0.000 2.600 199 H HA 0.314 4.867 4.556 -0.006 0.000 0.224 199 H C -2.122 173.201 175.328 -0.008 0.000 1.413 199 H CA -1.344 54.706 56.048 0.003 0.000 1.401 199 H CB 1.373 31.146 29.762 0.018 0.000 1.772 199 H HN 0.122 nan 8.280 nan 0.000 0.528 200 P HA -0.049 nan 4.420 nan 0.000 0.225 200 P C 0.124 177.434 177.300 0.017 0.000 1.156 200 P CA 0.666 63.785 63.100 0.031 0.000 0.787 200 P CB 1.281 32.989 31.700 0.015 0.000 0.802 201 V N -0.551 119.375 119.914 0.020 0.000 3.167 201 V HA 0.433 4.549 4.120 -0.006 0.000 0.293 201 V C -1.590 174.526 176.094 0.037 0.000 1.379 201 V CA -0.963 61.339 62.300 0.003 0.000 1.019 201 V CB 2.395 34.232 31.823 0.024 0.000 1.115 201 V HN -0.086 nan 8.190 nan 0.000 0.442 202 V N 3.582 123.526 119.914 0.051 0.000 2.914 202 V HA 0.734 4.851 4.120 -0.006 0.000 0.314 202 V C -0.966 175.209 176.094 0.136 0.000 1.084 202 V CA -0.940 61.420 62.300 0.100 0.000 0.963 202 V CB 2.043 33.937 31.823 0.118 0.000 1.025 202 V HN 0.802 nan 8.190 nan 0.000 0.432 203 L N 4.678 125.964 121.223 0.105 0.000 2.265 203 L HA 0.634 4.970 4.340 -0.006 0.000 0.289 203 L C -0.182 176.735 176.870 0.079 0.000 1.033 203 L CA -0.447 54.447 54.840 0.090 0.000 0.814 203 L CB 1.230 43.324 42.059 0.058 0.000 1.203 203 L HN 0.764 nan 8.230 nan 0.000 0.423 204 I N 1.695 122.309 120.570 0.073 0.000 2.562 204 I HA 0.632 4.799 4.170 -0.006 0.000 0.301 204 I C -2.435 173.676 176.117 -0.010 0.000 1.003 204 I CA -2.665 58.644 61.300 0.014 0.000 1.127 204 I CB 1.995 39.960 38.000 -0.057 0.000 1.304 204 I HN 0.282 nan 8.210 nan 0.000 0.446 205 P HA -0.007 nan 4.420 nan 0.000 0.266 205 P C 0.936 178.218 177.300 -0.030 0.000 1.195 205 P CA -0.138 62.951 63.100 -0.019 0.000 0.768 205 P CB 1.504 33.193 31.700 -0.020 0.000 0.838 206 V N 1.089 120.994 119.914 -0.016 0.000 2.490 206 V HA -0.155 3.962 4.120 -0.006 0.000 0.250 206 V C 1.064 177.145 176.094 -0.021 0.000 1.061 206 V CA 2.064 64.355 62.300 -0.016 0.000 1.064 206 V CB -1.022 30.799 31.823 -0.003 0.000 0.670 206 V HN 0.621 nan 8.190 nan 0.000 0.461 207 D N -0.786 119.603 120.400 -0.018 0.000 2.549 207 D HA 0.268 4.905 4.640 -0.006 0.000 0.251 207 D C -1.611 174.677 176.300 -0.019 0.000 1.153 207 D CA -2.307 51.684 54.000 -0.015 0.000 0.861 207 D CB 2.212 43.008 40.800 -0.005 0.000 1.207 207 D HN -0.029 nan 8.370 nan 0.000 0.543 208 P HA -0.128 nan 4.420 nan 0.000 0.219 208 P C 0.550 177.840 177.300 -0.016 0.000 1.146 208 P CA 0.730 63.812 63.100 -0.030 0.000 0.808 208 P CB 0.440 32.117 31.700 -0.038 0.000 0.779 209 N N -0.353 118.345 118.700 -0.003 0.000 2.521 209 N HA -0.049 4.687 4.740 -0.006 0.000 0.188 209 N C 0.427 175.937 175.510 0.000 0.000 1.146 209 N CA 0.586 53.639 53.050 0.004 0.000 0.893 209 N CB -0.400 38.096 38.487 0.015 0.000 0.975 209 N HN 0.147 nan 8.380 nan 0.000 0.451 210 N N 0.642 119.339 118.700 -0.004 0.000 2.791 210 N HA 0.177 4.913 4.740 -0.006 0.000 0.265 210 N C -2.001 173.505 175.510 -0.007 0.000 1.580 210 N CA -1.799 51.248 53.050 -0.004 0.000 0.809 210 N CB 1.058 39.544 38.487 -0.002 0.000 1.178 210 N HN -0.082 nan 8.380 nan 0.000 0.499 211 P HA -0.065 nan 4.420 nan 0.000 0.221 211 P C -0.073 177.223 177.300 -0.007 0.000 1.145 211 P CA 1.157 64.251 63.100 -0.010 0.000 0.795 211 P CB 0.424 32.117 31.700 -0.011 0.000 0.775 212 N N -0.773 117.924 118.700 -0.006 0.000 2.230 212 N HA 0.160 4.896 4.740 -0.006 0.000 0.202 212 N C 1.157 176.666 175.510 -0.002 0.000 1.119 212 N CA -0.115 52.932 53.050 -0.004 0.000 0.851 212 N CB 0.270 38.754 38.487 -0.005 0.000 0.990 212 N HN 0.116 nan 8.380 nan 0.000 0.497 213 G N 1.197 109.997 108.800 -0.002 0.000 2.509 213 G HA2 0.258 4.215 3.960 -0.006 0.000 0.269 213 G HA3 0.258 4.215 3.960 -0.006 0.000 0.269 213 G C -2.308 172.593 174.900 0.002 0.000 1.416 213 G CA -0.891 44.209 45.100 0.000 0.000 1.052 213 G HN -0.066 nan 8.290 nan 0.000 0.542 214 P HA 0.171 nan 4.420 nan 0.000 0.266 214 P C -0.617 176.688 177.300 0.008 0.000 1.195 214 P CA 0.195 63.299 63.100 0.007 0.000 0.768 214 P CB 1.024 32.729 31.700 0.008 0.000 0.838 215 K N 2.621 123.029 120.400 0.013 0.000 2.288 215 K HA 0.724 5.041 4.320 -0.006 0.000 0.234 215 K C 0.411 177.027 176.600 0.025 0.000 1.037 215 K CA -0.711 55.586 56.287 0.017 0.000 0.914 215 K CB 1.070 33.584 32.500 0.023 0.000 1.197 215 K HN 0.665 nan 8.250 nan 0.000 0.471 216 M N -0.742 118.881 119.600 0.037 0.000 2.414 216 M HA 0.391 4.868 4.480 -0.006 0.000 0.287 216 M C -2.909 173.445 176.300 0.090 0.000 1.181 216 M CA -1.958 53.374 55.300 0.054 0.000 0.933 216 M CB 2.598 35.224 32.600 0.044 0.000 1.732 216 M HN 0.089 nan 8.290 nan 0.000 0.486 217 P HA 0.222 nan 4.420 nan 0.000 0.268 217 P C -1.566 175.866 177.300 0.220 0.000 1.205 217 P CA 0.340 63.517 63.100 0.129 0.000 0.771 217 P CB 0.498 32.254 31.700 0.094 0.000 0.858 218 F N 3.345 123.306 119.950 0.018 0.000 2.573 218 F HA 0.437 4.960 4.527 -0.006 0.000 0.316 218 F C -0.700 175.086 175.800 -0.023 0.000 1.148 218 F CA -1.169 56.833 58.000 0.004 0.000 0.940 218 F CB 2.015 41.015 39.000 -0.000 0.000 1.214 218 F HN 0.152 nan 8.300 nan 0.000 0.448 219 R N 4.845 125.006 120.500 -0.564 0.000 2.310 219 R HA 0.242 4.578 4.340 -0.006 0.000 0.316 219 R C -0.699 174.800 176.300 -1.335 0.000 1.004 219 R CA -0.666 54.996 56.100 -0.730 0.000 0.900 219 R CB 1.571 31.682 30.300 -0.315 0.000 1.152 219 R HN 0.703 nan 8.270 nan 0.000 0.513 220 Q N 2.976 121.935 119.800 -1.402 0.000 2.304 220 Q HA 0.121 4.458 4.340 -0.006 0.000 0.260 220 Q C -1.280 174.448 176.000 -0.452 0.000 0.965 220 Q CA 0.007 55.230 55.803 -0.966 0.000 0.898 220 Q CB 0.622 29.053 28.738 -0.511 0.000 1.196 220 Q HN 0.446 nan 8.270 nan 0.000 0.402 221 Y N 2.477 122.910 120.300 0.222 0.000 2.349 221 Y HA 0.184 4.731 4.550 -0.006 0.000 0.324 221 Y C -0.695 175.392 175.900 0.312 0.000 1.005 221 Y CA -1.108 57.220 58.100 0.380 0.000 1.240 221 Y CB 0.963 39.576 38.460 0.254 0.000 1.117 221 Y HN 0.678 nan 8.280 nan 0.000 0.463 222 H N 3.218 122.667 119.070 0.632 0.000 3.015 222 H HA 0.490 5.042 4.556 -0.006 0.000 0.268 222 H C 0.589 176.201 175.328 0.475 0.000 1.113 222 H CA 0.240 56.609 56.048 0.535 0.000 1.479 222 H CB 0.319 30.498 29.762 0.695 0.000 1.493 222 H HN 0.876 nan 8.280 nan 0.000 0.486 223 A N 5.971 128.580 122.820 -0.351 0.000 2.466 223 A HA -0.154 4.162 4.320 -0.006 0.000 0.295 223 A C -1.393 175.882 177.584 -0.515 0.000 1.465 223 A CA 0.412 52.219 52.037 -0.383 0.000 0.744 223 A CB -1.268 17.401 19.000 -0.553 0.000 1.098 223 A HN 0.788 nan 8.150 nan 0.000 0.402 224 P HA -0.031 nan 4.420 nan 0.000 0.226 224 P C 0.714 177.202 177.300 -1.354 0.000 1.153 224 P CA 1.115 62.728 63.100 -2.479 0.000 0.777 224 P CB -0.112 29.866 31.700 -2.870 0.000 0.794 225 F N -3.533 116.201 119.950 -0.361 0.000 2.746 225 F HA 0.195 4.718 4.527 -0.006 0.000 0.313 225 F C 2.346 178.121 175.800 -0.041 0.000 1.095 225 F CA -0.860 57.053 58.000 -0.146 0.000 1.224 225 F CB -1.283 37.657 39.000 -0.099 0.000 1.060 225 F HN -0.231 nan 8.300 nan 0.000 0.584 226 Y N 1.892 122.184 120.300 -0.013 0.000 2.040 226 Y HA -0.238 4.309 4.550 -0.006 0.000 0.275 226 Y C 2.507 178.398 175.900 -0.016 0.000 1.171 226 Y CA 1.924 60.006 58.100 -0.029 0.000 1.123 226 Y CB -0.881 37.515 38.460 -0.107 0.000 0.963 226 Y HN 0.079 nan 8.280 nan 0.000 0.493 227 G N 0.132 108.935 108.800 0.005 0.000 2.469 227 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.219 227 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.219 227 G C 1.568 176.353 174.900 -0.192 0.000 1.150 227 G CA 1.439 46.455 45.100 -0.141 0.000 0.763 227 G HN 0.608 nan 8.290 nan 0.000 0.561 228 K N -0.025 120.342 120.400 -0.056 0.000 2.365 228 K HA 0.073 4.389 4.320 -0.006 0.000 0.197 228 K C 2.106 178.672 176.600 -0.057 0.000 1.042 228 K CA 1.628 57.894 56.287 -0.035 0.000 0.987 228 K CB -0.108 32.420 32.500 0.047 0.000 0.779 228 K HN 0.374 nan 8.250 nan 0.000 0.484 229 T N -2.812 111.695 114.554 -0.078 0.000 3.018 229 T HA 0.027 4.373 4.350 -0.006 0.000 0.246 229 T C 1.086 175.713 174.700 -0.121 0.000 1.026 229 T CA 0.067 62.124 62.100 -0.071 0.000 1.081 229 T CB -0.090 68.763 68.868 -0.025 0.000 0.970 229 T HN 0.084 nan 8.240 nan 0.000 0.475 230 T N 2.156 116.564 114.554 -0.244 0.000 2.903 230 T HA 0.217 4.564 4.350 -0.006 0.000 0.314 230 T C -0.171 174.422 174.700 -0.178 0.000 1.078 230 T CA -0.223 61.715 62.100 -0.269 0.000 1.114 230 T CB 0.195 68.688 68.868 -0.625 0.000 0.987 230 T HN 0.276 nan 8.240 nan 0.000 0.548 231 K N 3.286 123.650 120.400 -0.060 0.000 2.322 231 K HA 0.240 4.557 4.320 -0.006 0.000 0.283 231 K C 0.191 176.858 176.600 0.112 0.000 1.042 231 K CA -0.454 55.853 56.287 0.033 0.000 0.958 231 K CB 0.606 33.145 32.500 0.066 0.000 0.984 231 K HN 0.403 nan 8.250 nan 0.000 0.473 232 R N 1.521 122.097 120.500 0.127 0.000 2.637 232 R HA 0.140 4.477 4.340 -0.006 0.000 0.269 232 R C 0.729 177.318 176.300 0.481 0.000 1.089 232 R CA -0.032 56.199 56.100 0.218 0.000 1.177 232 R CB 0.093 30.515 30.300 0.203 0.000 1.091 232 R HN 0.486 nan 8.270 nan 0.000 0.540 233 F N -0.295 119.743 119.950 0.146 0.000 2.202 233 F HA 0.256 4.780 4.527 -0.005 0.000 0.279 233 F C 1.671 177.689 175.800 0.362 0.000 1.077 233 F CA 1.308 59.440 58.000 0.221 0.000 1.193 233 F CB -0.480 38.584 39.000 0.108 0.000 1.090 233 F HN 0.585 nan 8.300 nan 0.000 0.516 234 A N -0.894 122.225 122.820 0.498 0.000 2.551 234 A HA 0.251 4.567 4.320 -0.006 0.000 0.252 234 A C 0.404 178.158 177.584 0.283 0.000 1.199 234 A CA 0.154 52.436 52.037 0.410 0.000 0.972 234 A CB -1.110 18.138 19.000 0.413 0.000 1.153 234 A HN 0.223 nan 8.150 nan 0.000 0.559 235 T N -0.950 113.784 114.554 0.300 0.000 2.926 235 T HA 0.278 4.624 4.350 -0.006 0.000 0.307 235 T C 0.275 175.112 174.700 0.230 0.000 1.059 235 T CA -0.086 62.182 62.100 0.280 0.000 1.122 235 T CB 0.911 70.017 68.868 0.396 0.000 0.972 235 T HN 0.174 nan 8.240 nan 0.000 0.545 236 Q N 0.826 120.732 119.800 0.177 0.000 2.188 236 Q HA 0.279 4.615 4.340 -0.006 0.000 0.212 236 Q C 0.301 176.340 176.000 0.065 0.000 0.846 236 Q CA -0.191 55.677 55.803 0.108 0.000 0.989 236 Q CB 0.216 29.000 28.738 0.078 0.000 1.114 236 Q HN 0.976 nan 8.270 nan 0.000 0.488 237 S N -1.412 114.319 115.700 0.052 0.000 2.643 237 S HA 0.390 4.857 4.470 -0.006 0.000 0.266 237 S C -1.100 173.403 174.600 -0.162 0.000 1.130 237 S CA -0.971 57.194 58.200 -0.058 0.000 0.817 237 S CB 1.627 64.731 63.200 -0.160 0.000 1.107 237 S HN -0.096 nan 8.310 nan 0.000 0.471 238 E N 1.416 121.515 120.200 -0.169 0.000 2.301 238 E HA 0.419 4.766 4.350 -0.006 0.000 0.275 238 E C -0.666 175.458 176.600 -0.793 0.000 1.030 238 E CA -0.259 55.974 56.400 -0.280 0.000 0.852 238 E CB 0.555 30.193 29.700 -0.104 0.000 1.060 238 E HN 0.617 nan 8.360 nan 0.000 0.401 239 H N 2.284 120.760 119.070 -0.990 0.000 2.469 239 H HA 0.414 4.966 4.556 -0.006 0.000 0.342 239 H C -0.562 174.353 175.328 -0.688 0.000 1.115 239 H CA -0.381 55.243 56.048 -0.707 0.000 1.204 239 H CB 0.855 30.134 29.762 -0.807 0.000 1.492 239 H HN 0.285 nan 8.280 nan 0.000 0.499 240 F N 1.397 121.434 119.950 0.144 0.000 2.588 240 F HA 0.437 4.960 4.527 -0.006 0.000 0.314 240 F C -0.183 175.728 175.800 0.185 0.000 1.069 240 F CA -0.806 57.265 58.000 0.118 0.000 0.931 240 F CB 1.735 40.695 39.000 -0.067 0.000 1.260 240 F HN 0.147 nan 8.300 nan 0.000 0.465 241 L N 1.421 122.854 121.223 0.351 0.000 2.313 241 L HA 0.823 5.159 4.340 -0.006 0.000 0.268 241 L C 0.094 177.129 176.870 0.275 0.000 1.010 241 L CA -1.324 53.700 54.840 0.306 0.000 0.814 241 L CB 1.744 43.917 42.059 0.191 0.000 1.304 241 L HN 0.799 nan 8.230 nan 0.000 0.441 242 A N 0.245 123.220 122.820 0.258 0.000 2.406 242 A HA 0.169 4.485 4.320 -0.006 0.000 0.243 242 A C -0.496 177.053 177.584 -0.057 0.000 1.082 242 A CA -0.426 51.691 52.037 0.133 0.000 0.786 242 A CB -0.008 19.065 19.000 0.121 0.000 1.029 242 A HN 0.682 nan 8.150 nan 0.000 0.495 243 D N 2.042 122.343 120.400 -0.166 0.000 2.455 243 D HA 0.264 4.900 4.640 -0.006 0.000 0.241 243 D C -2.058 173.773 176.300 -0.782 0.000 1.138 243 D CA -0.496 53.249 54.000 -0.424 0.000 0.877 243 D CB 0.470 41.133 40.800 -0.229 0.000 1.187 243 D HN 0.310 nan 8.370 nan 0.000 0.451 244 P HA 0.196 nan 4.420 nan 0.000 0.274 244 P C -2.676 173.873 177.300 -1.252 0.000 1.231 244 P CA -1.541 60.523 63.100 -1.726 0.000 0.790 244 P CB -0.048 30.164 31.700 -2.480 0.000 0.951 245 P HA 0.017 nan 4.420 nan 0.000 0.261 245 P C 1.077 177.929 177.300 -0.747 0.000 1.183 245 P CA 1.711 64.301 63.100 -0.849 0.000 0.761 245 P CB -0.333 30.867 31.700 -0.833 0.000 0.785 246 G N 2.169 110.571 108.800 -0.664 0.000 2.213 246 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.236 246 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.236 246 G C -0.203 174.123 174.900 -0.956 0.000 0.991 246 G CA -0.441 44.060 45.100 -0.999 0.000 0.629 246 G HN 0.460 nan 8.290 nan 0.000 0.517 247 L N 0.299 121.135 121.223 -0.644 0.000 2.342 247 L HA 0.695 5.032 4.340 -0.006 0.000 0.271 247 L C 1.556 178.270 176.870 -0.261 0.000 1.008 247 L CA -1.002 53.598 54.840 -0.400 0.000 0.818 247 L CB 1.628 43.526 42.059 -0.270 0.000 1.296 247 L HN 0.407 nan 8.230 nan 0.000 0.427 248 R N 0.493 120.903 120.500 -0.150 0.000 3.682 248 R HA -0.321 4.016 4.340 -0.006 0.000 0.519 248 R C 1.563 177.799 176.300 -0.107 0.000 0.241 248 R CA 1.730 57.776 56.100 -0.090 0.000 1.619 248 R CB -1.546 28.737 30.300 -0.028 0.000 0.923 248 R HN 0.857 nan 8.270 nan 0.000 0.598 249 S N 0.759 116.406 115.700 -0.087 0.000 2.469 249 S HA -0.068 4.399 4.470 -0.006 0.000 0.238 249 S C 1.008 175.540 174.600 -0.114 0.000 0.998 249 S CA 1.576 59.728 58.200 -0.080 0.000 0.957 249 S CB -0.127 63.044 63.200 -0.048 0.000 0.764 249 S HN 0.449 nan 8.310 nan 0.000 0.514 250 N N 0.856 119.450 118.700 -0.177 0.000 2.275 250 N HA 0.440 5.177 4.740 -0.006 0.000 0.236 250 N C 1.091 176.441 175.510 -0.266 0.000 1.154 250 N CA 0.602 53.518 53.050 -0.223 0.000 0.866 250 N CB 0.610 38.920 38.487 -0.295 0.000 1.093 250 N HN 0.516 nan 8.380 nan 0.000 0.515 251 A N 0.901 123.581 122.820 -0.232 0.000 2.070 251 A HA -0.152 4.165 4.320 -0.006 0.000 0.220 251 A C 1.591 179.066 177.584 -0.181 0.000 1.159 251 A CA 1.323 53.211 52.037 -0.249 0.000 0.656 251 A CB -0.131 18.758 19.000 -0.184 0.000 0.800 251 A HN 0.277 nan 8.150 nan 0.000 0.453 252 D N 0.127 120.446 120.400 -0.136 0.000 2.349 252 D HA -0.054 4.582 4.640 -0.006 0.000 0.224 252 D C 0.251 176.502 176.300 -0.083 0.000 1.029 252 D CA 0.246 54.191 54.000 -0.091 0.000 0.879 252 D CB -0.558 40.202 40.800 -0.068 0.000 0.906 252 D HN 0.538 nan 8.370 nan 0.000 0.528 253 E N 0.964 121.093 120.200 -0.119 0.000 2.515 253 E HA 0.041 4.388 4.350 -0.006 0.000 0.315 253 E C 0.976 177.554 176.600 -0.037 0.000 1.523 253 E CA -0.068 56.277 56.400 -0.091 0.000 1.704 253 E CB 0.065 29.675 29.700 -0.149 0.000 1.395 253 E HN 0.386 nan 8.360 nan 0.000 0.490 254 T N -2.119 112.432 114.554 -0.006 0.000 2.777 254 T HA -0.154 4.193 4.350 -0.006 0.000 0.266 254 T C 2.070 176.827 174.700 0.094 0.000 1.040 254 T CA 0.851 62.985 62.100 0.057 0.000 1.141 254 T CB -0.001 68.885 68.868 0.030 0.000 0.868 254 T HN 0.256 nan 8.240 nan 0.000 0.444 255 A N 2.000 124.854 122.820 0.057 0.000 1.902 255 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 255 A C 2.325 179.964 177.584 0.092 0.000 1.181 255 A CA 2.089 54.165 52.037 0.064 0.000 0.623 255 A CB -0.903 18.116 19.000 0.032 0.000 0.818 255 A HN 0.601 nan 8.150 nan 0.000 0.443 256 E N -0.974 119.279 120.200 0.090 0.000 2.031 256 E HA -0.231 4.115 4.350 -0.006 0.000 0.193 256 E C 1.830 178.535 176.600 0.175 0.000 0.994 256 E CA 1.866 58.344 56.400 0.129 0.000 0.800 256 E CB -0.660 29.078 29.700 0.064 0.000 0.752 256 E HN 0.627 nan 8.360 nan 0.000 0.447 257 Y N 1.277 121.601 120.300 0.039 0.000 2.145 257 Y HA -0.200 4.346 4.550 -0.006 0.000 0.286 257 Y C 1.753 177.742 175.900 0.148 0.000 1.145 257 Y CA 2.378 60.533 58.100 0.092 0.000 1.148 257 Y CB -0.384 38.093 38.460 0.029 0.000 0.981 257 Y HN 0.107 nan 8.280 nan 0.000 0.507 258 D N -0.162 120.305 120.400 0.112 0.000 2.149 258 D HA -0.185 4.452 4.640 -0.006 0.000 0.198 258 D C 1.748 178.090 176.300 0.070 0.000 0.990 258 D CA 1.775 55.815 54.000 0.066 0.000 0.839 258 D CB -0.493 40.376 40.800 0.114 0.000 0.948 258 D HN 0.458 nan 8.370 nan 0.000 0.460 259 D N -0.146 120.310 120.400 0.094 0.000 2.149 259 D HA -0.012 4.624 4.640 -0.006 0.000 0.201 259 D C 1.935 178.295 176.300 0.100 0.000 0.972 259 D CA 1.191 55.255 54.000 0.107 0.000 0.835 259 D CB -0.034 40.852 40.800 0.145 0.000 0.966 259 D HN 0.088 nan 8.370 nan 0.000 0.476 260 A N -0.194 122.692 122.820 0.110 0.000 1.933 260 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 260 A C 2.434 180.107 177.584 0.148 0.000 1.175 260 A CA 1.456 53.587 52.037 0.155 0.000 0.628 260 A CB -0.754 18.408 19.000 0.271 0.000 0.814 260 A HN 0.199 nan 8.150 nan 0.000 0.444 261 V N -0.411 119.521 119.914 0.031 0.000 2.295 261 V HA -0.259 3.858 4.120 -0.006 0.000 0.246 261 V C 2.615 178.664 176.094 -0.075 0.000 1.049 261 V CA 2.356 64.674 62.300 0.030 0.000 1.024 261 V CB -0.781 31.016 31.823 -0.044 0.000 0.648 261 V HN 0.564 nan 8.190 nan 0.000 0.447 262 R N -0.303 120.182 120.500 -0.026 0.000 2.080 262 R HA -0.150 4.186 4.340 -0.006 0.000 0.236 262 R C 2.221 178.492 176.300 -0.049 0.000 1.137 262 R CA 1.793 57.868 56.100 -0.041 0.000 0.943 262 R CB -0.657 29.649 30.300 0.010 0.000 0.846 262 R HN 0.381 nan 8.270 nan 0.000 0.431 263 V N 0.584 120.495 119.914 -0.005 0.000 2.343 263 V HA -0.262 3.854 4.120 -0.006 0.000 0.247 263 V C 2.309 178.393 176.094 -0.016 0.000 1.051 263 V CA 1.932 64.236 62.300 0.007 0.000 1.036 263 V CB -0.760 31.078 31.823 0.024 0.000 0.654 263 V HN 0.532 nan 8.190 nan 0.000 0.451 264 A N 0.060 122.834 122.820 -0.077 0.000 1.883 264 A HA -0.215 4.102 4.320 -0.006 0.000 0.217 264 A C 2.177 179.639 177.584 -0.203 0.000 1.186 264 A CA 2.179 54.114 52.037 -0.169 0.000 0.624 264 A CB -0.566 18.212 19.000 -0.372 0.000 0.822 264 A HN 0.510 nan 8.150 nan 0.000 0.444 265 I N -0.389 119.921 120.570 -0.434 0.000 2.179 265 I HA -0.282 3.884 4.170 -0.006 0.000 0.242 265 I C 2.997 179.130 176.117 0.028 0.000 1.088 265 I CA 1.174 62.180 61.300 -0.490 0.000 1.357 265 I CB -0.413 37.233 38.000 -0.589 0.000 1.051 265 I HN 0.366 nan 8.210 nan 0.000 0.409 266 A N 0.542 123.368 122.820 0.010 0.000 1.898 266 A HA -0.163 4.153 4.320 -0.006 0.000 0.216 266 A C 2.231 179.903 177.584 0.147 0.000 1.181 266 A CA 1.522 53.609 52.037 0.082 0.000 0.620 266 A CB -0.295 18.737 19.000 0.052 0.000 0.819 266 A HN 0.315 nan 8.150 nan 0.000 0.442 267 M N -1.342 118.360 119.600 0.170 0.000 2.501 267 M HA 0.128 4.605 4.480 -0.006 0.000 0.261 267 M C 1.749 178.218 176.300 0.282 0.000 1.129 267 M CA 1.111 56.567 55.300 0.259 0.000 1.126 267 M CB -0.869 31.927 32.600 0.327 0.000 1.359 267 M HN 0.435 nan 8.290 nan 0.000 0.471 268 G N -0.222 108.745 108.800 0.277 0.000 3.519 268 G HA2 0.414 4.371 3.960 -0.006 0.000 0.269 268 G HA3 0.414 4.371 3.960 -0.006 0.000 0.269 268 G C 0.624 175.645 174.900 0.203 0.000 1.028 268 G CA -0.068 45.178 45.100 0.243 0.000 0.809 268 G HN 0.484 nan 8.290 nan 0.000 0.521 269 G N 0.137 109.132 108.800 0.325 0.000 2.634 269 G HA2 0.528 4.485 3.960 -0.006 0.000 0.255 269 G HA3 0.528 4.485 3.960 -0.006 0.000 0.255 269 G C 0.549 175.392 174.900 -0.095 0.000 1.205 269 G CA 0.232 45.389 45.100 0.096 0.000 0.884 269 G HN 0.556 nan 8.290 nan 0.000 0.549 270 A N -0.238 122.447 122.820 -0.225 0.000 2.520 270 A HA 0.194 4.510 4.320 -0.006 0.000 0.235 270 A C 1.581 179.126 177.584 -0.065 0.000 1.065 270 A CA 0.660 52.602 52.037 -0.159 0.000 0.764 270 A CB 0.215 19.108 19.000 -0.178 0.000 1.002 270 A HN 0.908 nan 8.150 nan 0.000 0.502 271 Q N 1.534 121.301 119.800 -0.055 0.000 2.082 271 Q HA -0.259 4.077 4.340 -0.006 0.000 0.211 271 Q C 1.728 177.720 176.000 -0.012 0.000 1.002 271 Q CA 2.469 58.255 55.803 -0.028 0.000 0.868 271 Q CB -0.276 28.443 28.738 -0.032 0.000 0.931 271 Q HN 0.923 nan 8.270 nan 0.000 0.414 272 A N 0.127 122.936 122.820 -0.018 0.000 2.238 272 A HA 0.209 4.525 4.320 -0.006 0.000 0.208 272 A C 0.584 178.173 177.584 0.007 0.000 1.177 272 A CA -0.180 51.853 52.037 -0.006 0.000 0.804 272 A CB -0.119 18.874 19.000 -0.012 0.000 0.823 272 A HN 0.338 nan 8.150 nan 0.000 0.482 273 L N 0.523 121.756 121.223 0.016 0.000 2.380 273 L HA 0.100 4.437 4.340 -0.006 0.000 0.273 273 L C 0.921 177.826 176.870 0.059 0.000 1.138 273 L CA -0.734 54.134 54.840 0.047 0.000 0.832 273 L CB 0.338 42.446 42.059 0.082 0.000 1.124 273 L HN 0.271 nan 8.230 nan 0.000 0.454 274 N N 0.868 119.602 118.700 0.057 0.000 2.289 274 N HA -0.135 4.601 4.740 -0.006 0.000 0.184 274 N C 1.615 177.162 175.510 0.061 0.000 1.016 274 N CA 1.448 54.527 53.050 0.049 0.000 0.872 274 N CB 0.058 38.569 38.487 0.040 0.000 0.973 274 N HN 0.697 nan 8.380 nan 0.000 0.433 275 S N -1.016 114.737 115.700 0.089 0.000 2.562 275 S HA 0.055 4.521 4.470 -0.006 0.000 0.221 275 S C 0.777 175.444 174.600 0.111 0.000 0.975 275 S CA -0.109 58.146 58.200 0.092 0.000 0.918 275 S CB -0.169 63.096 63.200 0.107 0.000 0.772 275 S HN -0.018 nan 8.310 nan 0.000 0.531 276 T N 3.595 118.219 114.554 0.117 0.000 2.737 276 T HA 0.299 4.646 4.350 -0.006 0.000 0.296 276 T C 0.606 175.355 174.700 0.081 0.000 0.922 276 T CA -0.477 61.694 62.100 0.117 0.000 1.079 276 T CB 0.915 69.842 68.868 0.098 0.000 0.892 276 T HN 0.123 nan 8.240 nan 0.000 0.514 277 K N 1.871 122.323 120.400 0.087 0.000 2.355 277 K HA 0.127 4.444 4.320 -0.006 0.000 0.198 277 K C 0.958 177.601 176.600 0.071 0.000 1.039 277 K CA -0.203 56.127 56.287 0.072 0.000 1.075 277 K CB 0.387 32.930 32.500 0.072 0.000 0.870 277 K HN 0.441 nan 8.250 nan 0.000 0.540 278 R N 2.422 122.967 120.500 0.075 0.000 2.623 278 R HA 0.017 4.354 4.340 -0.006 0.000 0.271 278 R C 0.136 176.426 176.300 -0.016 0.000 1.043 278 R CA 0.313 56.431 56.100 0.030 0.000 1.083 278 R CB 0.517 30.832 30.300 0.024 0.000 0.974 278 R HN 0.101 nan 8.270 nan 0.000 0.436 279 S N 3.660 119.326 115.700 -0.057 0.000 2.652 279 S HA 0.291 4.757 4.470 -0.006 0.000 0.270 279 S C -1.934 172.639 174.600 -0.044 0.000 1.243 279 S CA -1.350 56.837 58.200 -0.021 0.000 0.999 279 S CB 1.727 64.941 63.200 0.025 0.000 0.973 279 S HN 0.507 nan 8.310 nan 0.000 0.544 280 P HA -0.083 nan 4.420 nan 0.000 0.216 280 P C 1.259 178.580 177.300 0.034 0.000 1.150 280 P CA 0.998 64.108 63.100 0.018 0.000 0.837 280 P CB -0.082 31.650 31.700 0.054 0.000 0.786 281 W N 0.804 122.038 121.300 -0.110 0.000 2.358 281 W HA -0.193 4.464 4.660 -0.006 0.000 0.303 281 W C 1.702 178.104 176.519 -0.195 0.000 1.208 281 W CA 1.361 58.635 57.345 -0.119 0.000 1.274 281 W CB -0.376 29.023 29.460 -0.100 0.000 1.138 281 W HN 0.029 nan 8.180 nan 0.000 0.515 282 Q N -0.386 119.194 119.800 -0.368 0.000 2.170 282 Q HA -0.165 4.171 4.340 -0.006 0.000 0.203 282 Q C 2.060 177.659 176.000 -0.669 0.000 0.976 282 Q CA 2.224 57.496 55.803 -0.885 0.000 0.858 282 Q CB -0.474 27.516 28.738 -1.248 0.000 0.907 282 Q HN 0.127 nan 8.270 nan 0.000 0.433 283 T N 0.780 115.118 114.554 -0.359 0.000 2.746 283 T HA -0.164 4.182 4.350 -0.006 0.000 0.267 283 T C 1.910 176.495 174.700 -0.191 0.000 1.039 283 T CA 1.190 63.175 62.100 -0.193 0.000 1.142 283 T CB -0.270 68.530 68.868 -0.113 0.000 0.866 283 T HN 0.413 nan 8.240 nan 0.000 0.444 284 A N 1.510 124.152 122.820 -0.297 0.000 1.883 284 A HA -0.198 4.119 4.320 -0.006 0.000 0.217 284 A C 2.276 179.664 177.584 -0.327 0.000 1.186 284 A CA 1.662 53.492 52.037 -0.344 0.000 0.624 284 A CB -0.708 17.954 19.000 -0.564 0.000 0.822 284 A HN 0.562 nan 8.150 nan 0.000 0.444 285 Q N -0.792 118.722 119.800 -0.477 0.000 2.124 285 Q HA -0.115 4.222 4.340 -0.006 0.000 0.202 285 Q C 2.196 178.337 176.000 0.236 0.000 0.977 285 Q CA 1.191 56.915 55.803 -0.133 0.000 0.850 285 Q CB -0.439 28.228 28.738 -0.118 0.000 0.901 285 Q HN 0.698 nan 8.270 nan 0.000 0.429 286 G N 0.917 109.829 108.800 0.186 0.000 2.404 286 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.215 286 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.215 286 G C 1.389 176.378 174.900 0.148 0.000 1.174 286 G CA 0.478 45.711 45.100 0.222 0.000 0.780 286 G HN 0.170 nan 8.290 nan 0.000 0.537 287 L N -1.120 120.143 121.223 0.067 0.000 2.156 287 L HA 0.015 4.352 4.340 -0.006 0.000 0.208 287 L C 2.539 179.434 176.870 0.042 0.000 1.095 287 L CA 0.725 55.578 54.840 0.022 0.000 0.770 287 L CB -0.495 41.543 42.059 -0.035 0.000 0.914 287 L HN 0.235 nan 8.230 nan 0.000 0.439 288 Y N 0.113 120.367 120.300 -0.075 0.000 2.102 288 Y HA -0.303 4.244 4.550 -0.006 0.000 0.280 288 Y C 1.755 177.514 175.900 -0.236 0.000 1.178 288 Y CA 1.878 59.858 58.100 -0.201 0.000 1.146 288 Y CB -0.307 38.005 38.460 -0.248 0.000 0.968 288 Y HN 0.108 nan 8.280 nan 0.000 0.504 289 W N -0.838 120.618 121.300 0.260 0.000 3.290 289 W HA 0.329 4.985 4.660 -0.006 0.000 0.287 289 W C 2.088 178.786 176.519 0.300 0.000 1.288 289 W CA 0.319 57.857 57.345 0.321 0.000 1.725 289 W CB -0.546 29.159 29.460 0.407 0.000 1.103 289 W HN 0.113 nan 8.180 nan 0.000 0.670 290 A N 0.221 123.232 122.820 0.318 0.000 1.844 290 A HA -0.258 4.059 4.320 -0.006 0.000 0.214 290 A C 0.517 178.355 177.584 0.423 0.000 1.217 290 A CA 1.431 53.622 52.037 0.256 0.000 0.644 290 A CB -1.448 17.580 19.000 0.047 0.000 0.850 290 A HN 0.373 nan 8.150 nan 0.000 0.456 291 Y N 0.396 120.666 120.300 -0.050 0.000 3.037 291 Y HA -0.161 4.385 4.550 -0.006 0.000 0.204 291 Y C -0.274 175.619 175.900 -0.012 0.000 1.275 291 Y CA 0.615 58.651 58.100 -0.107 0.000 1.066 291 Y CB -1.961 36.387 38.460 -0.186 0.000 1.305 291 Y HN 0.431 nan 8.280 nan 0.000 0.499 292 D N 0.995 121.471 120.400 0.127 0.000 3.085 292 D HA 0.297 4.933 4.640 -0.006 0.000 0.243 292 D C 1.442 177.841 176.300 0.166 0.000 1.232 292 D CA 1.038 55.163 54.000 0.209 0.000 0.913 292 D CB -0.282 40.646 40.800 0.212 0.000 1.108 292 D HN 0.732 nan 8.370 nan 0.000 0.468 293 G N 0.933 109.717 108.800 -0.027 0.000 2.198 293 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.260 293 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.260 293 G C 0.546 175.413 174.900 -0.056 0.000 1.025 293 G CA 0.161 45.182 45.100 -0.132 0.000 0.769 293 G HN 0.359 nan 8.290 nan 0.000 0.507 294 S N 0.241 115.883 115.700 -0.097 0.000 2.603 294 S HA 0.387 4.853 4.470 -0.006 0.000 0.268 294 S C 0.730 175.230 174.600 -0.167 0.000 1.317 294 S CA -0.699 57.428 58.200 -0.122 0.000 1.012 294 S CB 0.518 63.627 63.200 -0.153 0.000 0.926 294 S HN 0.447 nan 8.310 nan 0.000 0.539 295 N N 1.628 120.197 118.700 -0.218 0.000 2.412 295 N HA 0.067 4.804 4.740 -0.006 0.000 0.258 295 N C 0.778 176.086 175.510 -0.337 0.000 1.236 295 N CA 0.307 53.163 53.050 -0.324 0.000 0.882 295 N CB -0.216 37.907 38.487 -0.607 0.000 1.066 295 N HN 0.672 nan 8.380 nan 0.000 0.465 296 L N 0.273 121.338 121.223 -0.263 0.000 4.884 296 L HA -0.311 4.026 4.340 -0.006 0.000 0.430 296 L C 0.718 177.462 176.870 -0.210 0.000 1.087 296 L CA 0.662 55.377 54.840 -0.209 0.000 1.033 296 L CB -1.455 40.468 42.059 -0.227 0.000 2.030 296 L HN 0.594 nan 8.230 nan 0.000 0.762 297 I N -1.988 118.436 120.570 -0.245 0.000 3.873 297 I HA 0.392 4.559 4.170 -0.006 0.000 0.284 297 I C 1.561 177.535 176.117 -0.238 0.000 1.186 297 I CA 0.736 61.825 61.300 -0.351 0.000 1.362 297 I CB 0.694 38.366 38.000 -0.547 0.000 1.432 297 I HN 0.416 nan 8.210 nan 0.000 0.454 298 G N 1.503 110.180 108.800 -0.204 0.000 2.568 298 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.222 298 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.222 298 G C -0.014 174.679 174.900 -0.346 0.000 1.321 298 G CA -0.176 44.769 45.100 -0.260 0.000 0.893 298 G HN 0.389 nan 8.290 nan 0.000 0.569 299 T N -1.568 112.756 114.554 -0.384 0.000 2.937 299 T HA 0.712 5.059 4.350 -0.006 0.000 0.283 299 T C -1.402 173.194 174.700 -0.173 0.000 1.012 299 T CA -0.733 61.206 62.100 -0.268 0.000 0.997 299 T CB 2.133 70.790 68.868 -0.352 0.000 1.136 299 T HN 0.344 nan 8.240 nan 0.000 0.551 300 P HA -0.030 nan 4.420 nan 0.000 0.216 300 P C -1.567 175.217 177.300 -0.860 0.000 1.153 300 P CA 1.335 64.061 63.100 -0.623 0.000 0.858 300 P CB -1.214 30.087 31.700 -0.666 0.000 0.789 301 P HA -0.165 nan 4.420 nan 0.000 0.217 301 P C 1.546 178.691 177.300 -0.259 0.000 1.148 301 P CA 1.450 64.320 63.100 -0.383 0.000 0.828 301 P CB -0.303 31.173 31.700 -0.374 0.000 0.783 302 R N -1.482 118.880 120.500 -0.230 0.000 2.066 302 R HA -0.150 4.187 4.340 -0.006 0.000 0.232 302 R C 2.108 178.316 176.300 -0.154 0.000 1.131 302 R CA 1.322 57.360 56.100 -0.104 0.000 0.955 302 R CB -0.955 29.351 30.300 0.010 0.000 0.851 302 R HN 0.035 nan 8.270 nan 0.000 0.432 303 F N 0.625 120.148 119.950 -0.711 0.000 2.134 303 F HA -0.177 4.347 4.527 -0.005 0.000 0.299 303 F C 1.481 177.014 175.800 -0.444 0.000 1.097 303 F CA 1.134 58.572 58.000 -0.937 0.000 1.264 303 F CB -0.698 37.256 39.000 -1.744 0.000 1.001 303 F HN 0.027 nan 8.300 nan 0.000 0.479 304 Y N 0.385 120.523 120.300 -0.271 0.000 2.207 304 Y HA -0.224 4.322 4.550 -0.006 0.000 0.287 304 Y C 2.519 178.279 175.900 -0.233 0.000 1.156 304 Y CA 1.361 59.282 58.100 -0.298 0.000 1.182 304 Y CB -1.609 36.649 38.460 -0.336 0.000 0.979 304 Y HN 0.191 nan 8.280 nan 0.000 0.521 305 N N -0.057 118.636 118.700 -0.012 0.000 2.216 305 N HA -0.161 4.576 4.740 -0.006 0.000 0.183 305 N C 1.708 177.283 175.510 0.108 0.000 1.017 305 N CA 1.003 54.104 53.050 0.086 0.000 0.861 305 N CB -0.163 38.398 38.487 0.123 0.000 0.986 305 N HN 0.555 nan 8.380 nan 0.000 0.428 306 Q N 0.768 120.589 119.800 0.035 0.000 2.096 306 Q HA -0.092 4.244 4.340 -0.006 0.000 0.204 306 Q C 2.154 178.182 176.000 0.047 0.000 0.982 306 Q CA 1.059 56.907 55.803 0.074 0.000 0.850 306 Q CB -0.062 28.746 28.738 0.116 0.000 0.901 306 Q HN 0.424 nan 8.270 nan 0.000 0.422 307 I N -0.052 120.464 120.570 -0.092 0.000 2.202 307 I HA -0.242 3.925 4.170 -0.006 0.000 0.242 307 I C 2.240 178.387 176.117 0.051 0.000 1.091 307 I CA 0.814 62.079 61.300 -0.058 0.000 1.368 307 I CB -0.292 37.630 38.000 -0.131 0.000 1.058 307 I HN 0.021 nan 8.210 nan 0.000 0.410 308 V N 0.954 120.883 119.914 0.025 0.000 2.392 308 V HA -0.274 3.842 4.120 -0.006 0.000 0.249 308 V C 2.555 178.663 176.094 0.022 0.000 1.059 308 V CA 1.791 64.063 62.300 -0.047 0.000 1.051 308 V CB -0.839 30.818 31.823 -0.277 0.000 0.658 308 V HN 0.376 nan 8.190 nan 0.000 0.455 309 R N -0.178 120.443 120.500 0.203 0.000 2.083 309 R HA -0.196 4.140 4.340 -0.006 0.000 0.237 309 R C 2.535 178.867 176.300 0.053 0.000 1.137 309 R CA 1.935 58.170 56.100 0.226 0.000 0.951 309 R CB -0.447 30.014 30.300 0.269 0.000 0.851 309 R HN 0.450 nan 8.270 nan 0.000 0.434 310 R N 1.141 121.753 120.500 0.186 0.000 2.073 310 R HA -0.115 4.222 4.340 -0.006 0.000 0.234 310 R C 2.166 178.493 176.300 0.045 0.000 1.134 310 R CA 1.507 57.723 56.100 0.194 0.000 0.952 310 R CB -0.272 30.151 30.300 0.206 0.000 0.850 310 R HN 0.180 nan 8.270 nan 0.000 0.433 311 I N 0.948 121.555 120.570 0.062 0.000 2.163 311 I HA -0.280 3.886 4.170 -0.006 0.000 0.243 311 I C 2.630 178.797 176.117 0.083 0.000 1.085 311 I CA 1.362 62.714 61.300 0.087 0.000 1.347 311 I CB -0.524 37.539 38.000 0.105 0.000 1.044 311 I HN 0.354 nan 8.210 nan 0.000 0.408 312 A N 0.544 123.399 122.820 0.057 0.000 1.865 312 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 312 A C 2.424 180.057 177.584 0.081 0.000 1.191 312 A CA 2.132 54.240 52.037 0.118 0.000 0.623 312 A CB -1.046 17.849 19.000 -0.175 0.000 0.826 312 A HN 0.251 nan 8.150 nan 0.000 0.444 313 V N -0.404 119.383 119.914 -0.212 0.000 2.358 313 V HA -0.197 3.920 4.120 -0.006 0.000 0.246 313 V C 2.713 178.761 176.094 -0.076 0.000 1.047 313 V CA 2.358 64.542 62.300 -0.194 0.000 1.035 313 V CB -1.284 30.158 31.823 -0.635 0.000 0.658 313 V HN 0.610 nan 8.190 nan 0.000 0.452 314 T N -0.716 113.738 114.554 -0.167 0.000 2.720 314 T HA -0.183 4.163 4.350 -0.006 0.000 0.268 314 T C 1.208 175.597 174.700 -0.518 0.000 1.037 314 T CA 1.723 63.595 62.100 -0.380 0.000 1.144 314 T CB -0.312 68.193 68.868 -0.605 0.000 0.864 314 T HN 0.537 nan 8.240 nan 0.000 0.444 315 Y N 2.104 122.441 120.300 0.062 0.000 2.708 315 Y HA 0.308 4.855 4.550 -0.006 0.000 0.287 315 Y C 0.771 176.823 175.900 0.253 0.000 1.145 315 Y CA -1.226 56.934 58.100 0.101 0.000 1.249 315 Y CB -0.394 38.010 38.460 -0.094 0.000 1.152 315 Y HN 0.199 nan 8.280 nan 0.000 0.532 316 K N -0.196 120.397 120.400 0.323 0.000 2.258 316 K HA 0.174 4.490 4.320 -0.006 0.000 0.264 316 K C 0.352 177.082 176.600 0.217 0.000 1.007 316 K CA -0.412 56.071 56.287 0.327 0.000 0.941 316 K CB 1.081 33.776 32.500 0.326 0.000 0.966 316 K HN 0.138 nan 8.250 nan 0.000 0.480 317 K N 0.692 121.190 120.400 0.162 0.000 2.167 317 K HA -0.035 4.281 4.320 -0.006 0.000 0.203 317 K C -0.032 176.618 176.600 0.084 0.000 1.052 317 K CA 1.113 57.471 56.287 0.118 0.000 0.956 317 K CB 0.146 32.701 32.500 0.092 0.000 0.735 317 K HN 0.615 nan 8.250 nan 0.000 0.451 318 E N 0.017 120.255 120.200 0.063 0.000 2.288 318 E HA 0.109 4.456 4.350 -0.006 0.000 0.268 318 E C -0.005 176.631 176.600 0.061 0.000 0.885 318 E CA -0.509 55.922 56.400 0.052 0.000 0.767 318 E CB 1.841 31.559 29.700 0.030 0.000 1.220 318 E HN -0.054 nan 8.360 nan 0.000 0.427 319 E N 0.802 121.038 120.200 0.060 0.000 2.110 319 E HA -0.137 4.210 4.350 -0.006 0.000 0.193 319 E C 0.151 176.790 176.600 0.066 0.000 0.988 319 E CA 1.023 57.461 56.400 0.064 0.000 0.804 319 E CB -0.091 29.643 29.700 0.056 0.000 0.745 319 E HN 0.449 nan 8.360 nan 0.000 0.458 320 D N 0.381 120.814 120.400 0.055 0.000 2.346 320 D HA 0.001 4.637 4.640 -0.006 0.000 0.260 320 D C 0.925 177.262 176.300 0.061 0.000 1.252 320 D CA 0.113 54.146 54.000 0.056 0.000 0.895 320 D CB 0.439 41.267 40.800 0.047 0.000 1.097 320 D HN -0.031 nan 8.370 nan 0.000 0.489 321 L N 3.176 124.449 121.223 0.084 0.000 2.341 321 L HA 0.055 4.392 4.340 -0.006 0.000 0.214 321 L C 2.109 179.035 176.870 0.093 0.000 1.115 321 L CA 0.622 55.531 54.840 0.114 0.000 0.820 321 L CB -0.035 42.106 42.059 0.135 0.000 0.944 321 L HN 0.489 nan 8.230 nan 0.000 0.452 322 A N -0.158 122.710 122.820 0.081 0.000 1.911 322 A HA 0.024 4.340 4.320 -0.006 0.000 0.212 322 A C 1.097 178.741 177.584 0.099 0.000 1.189 322 A CA 0.682 52.772 52.037 0.089 0.000 0.639 322 A CB 0.030 19.076 19.000 0.077 0.000 0.839 322 A HN 0.401 nan 8.150 nan 0.000 0.449 323 N N 0.322 119.070 118.700 0.079 0.000 2.660 323 N HA 0.164 4.901 4.740 -0.006 0.000 0.316 323 N C -0.883 174.666 175.510 0.064 0.000 1.774 323 N CA 0.166 53.268 53.050 0.086 0.000 0.946 323 N CB 1.063 39.595 38.487 0.075 0.000 1.322 323 N HN 0.188 nan 8.380 nan 0.000 0.492 324 S N 0.631 116.355 115.700 0.040 0.000 2.733 324 S HA 0.213 4.680 4.470 -0.006 0.000 0.307 324 S C 0.872 175.472 174.600 -0.001 0.000 1.127 324 S CA -0.466 57.742 58.200 0.013 0.000 1.097 324 S CB 1.131 64.320 63.200 -0.019 0.000 1.003 324 S HN 0.036 nan 8.310 nan 0.000 0.477 325 E N 3.298 123.532 120.200 0.056 0.000 2.150 325 E HA -0.067 4.280 4.350 -0.006 0.000 0.193 325 E C 2.035 178.675 176.600 0.067 0.000 0.985 325 E CA 0.828 57.294 56.400 0.111 0.000 0.814 325 E CB -0.237 29.553 29.700 0.151 0.000 0.752 325 E HN 0.585 nan 8.360 nan 0.000 0.466 326 V N 2.336 122.265 119.914 0.026 0.000 2.287 326 V HA -0.263 3.853 4.120 -0.006 0.000 0.248 326 V C 1.953 177.981 176.094 -0.109 0.000 1.053 326 V CA 1.780 64.086 62.300 0.010 0.000 1.027 326 V CB -0.479 31.354 31.823 0.015 0.000 0.646 326 V HN 0.210 nan 8.190 nan 0.000 0.447 327 N N 0.506 119.064 118.700 -0.236 0.000 2.142 327 N HA -0.108 4.628 4.740 -0.006 0.000 0.186 327 N C 1.672 176.690 175.510 -0.820 0.000 1.023 327 N CA 1.257 53.928 53.050 -0.632 0.000 0.852 327 N CB -0.595 37.557 38.487 -0.559 0.000 0.998 327 N HN 0.460 nan 8.380 nan 0.000 0.424 328 N N 1.316 119.736 118.700 -0.466 0.000 2.069 328 N HA -0.107 4.629 4.740 -0.006 0.000 0.191 328 N C 1.656 176.814 175.510 -0.587 0.000 1.031 328 N CA 1.385 54.122 53.050 -0.522 0.000 0.852 328 N CB -0.583 37.638 38.487 -0.443 0.000 1.018 328 N HN 0.238 nan 8.380 nan 0.000 0.423 329 A N 0.922 123.544 122.820 -0.329 0.000 1.877 329 A HA -0.188 4.129 4.320 -0.006 0.000 0.216 329 A C 2.065 179.784 177.584 0.225 0.000 1.186 329 A CA 1.900 53.938 52.037 0.000 0.000 0.620 329 A CB -0.807 18.447 19.000 0.424 0.000 0.822 329 A HN 0.276 nan 8.150 nan 0.000 0.443 330 D N -0.900 119.552 120.400 0.086 0.000 2.092 330 D HA -0.169 4.468 4.640 -0.006 0.000 0.193 330 D C 1.641 178.144 176.300 0.337 0.000 0.994 330 D CA 1.552 55.676 54.000 0.207 0.000 0.828 330 D CB -0.302 40.513 40.800 0.026 0.000 0.963 330 D HN 0.322 nan 8.370 nan 0.000 0.450 331 F N 0.965 121.014 119.950 0.164 0.000 2.146 331 F HA 0.111 4.635 4.527 -0.006 0.000 0.298 331 F C 2.589 178.541 175.800 0.253 0.000 1.096 331 F CA 0.700 58.836 58.000 0.226 0.000 1.275 331 F CB -1.491 37.595 39.000 0.144 0.000 1.008 331 F HN 0.011 nan 8.300 nan 0.000 0.480 332 A N 0.095 123.072 122.820 0.262 0.000 1.908 332 A HA -0.244 4.073 4.320 -0.006 0.000 0.218 332 A C 2.334 180.205 177.584 0.478 0.000 1.181 332 A CA 2.131 54.309 52.037 0.235 0.000 0.627 332 A CB -0.681 18.185 19.000 -0.224 0.000 0.818 332 A HN 0.238 nan 8.150 nan 0.000 0.445 333 R N -0.464 120.350 120.500 0.522 0.000 2.062 333 R HA -0.045 4.292 4.340 -0.006 0.000 0.231 333 R C 1.960 178.268 176.300 0.014 0.000 1.136 333 R CA 1.654 57.985 56.100 0.385 0.000 0.948 333 R CB -1.065 29.420 30.300 0.308 0.000 0.845 333 R HN 0.427 nan 8.270 nan 0.000 0.430 334 L N -0.149 120.971 121.223 -0.171 0.000 1.990 334 L HA -0.093 4.244 4.340 -0.006 0.000 0.213 334 L C 1.951 178.557 176.870 -0.441 0.000 1.072 334 L CA 1.912 56.375 54.840 -0.628 0.000 0.755 334 L CB -0.745 40.962 42.059 -0.587 0.000 0.889 334 L HN 0.221 nan 8.230 nan 0.000 0.432 335 F N -0.352 119.475 119.950 -0.205 0.000 2.234 335 F HA -0.096 4.427 4.527 -0.007 0.000 0.299 335 F C 2.430 178.067 175.800 -0.272 0.000 1.087 335 F CA 1.128 58.912 58.000 -0.359 0.000 1.340 335 F CB -0.916 37.671 39.000 -0.688 0.000 1.031 335 F HN 0.224 nan 8.300 nan 0.000 0.500 336 A N 0.277 123.137 122.820 0.067 0.000 1.873 336 A HA -0.118 4.198 4.320 -0.006 0.000 0.215 336 A C 2.222 179.749 177.584 -0.094 0.000 1.186 336 A CA 1.339 53.388 52.037 0.020 0.000 0.616 336 A CB -1.045 17.942 19.000 -0.023 0.000 0.823 336 A HN 0.344 nan 8.150 nan 0.000 0.442 337 L N -0.616 120.524 121.223 -0.139 0.000 1.989 337 L HA -0.193 4.143 4.340 -0.006 0.000 0.211 337 L C 2.597 179.397 176.870 -0.116 0.000 1.071 337 L CA 1.406 56.174 54.840 -0.119 0.000 0.749 337 L CB -0.663 41.322 42.059 -0.123 0.000 0.890 337 L HN 0.254 nan 8.230 nan 0.000 0.431 338 V N -0.261 119.531 119.914 -0.203 0.000 2.261 338 V HA -0.312 3.805 4.120 -0.006 0.000 0.246 338 V C 2.069 178.069 176.094 -0.156 0.000 1.047 338 V CA 2.053 64.217 62.300 -0.227 0.000 1.015 338 V CB -0.484 31.114 31.823 -0.375 0.000 0.642 338 V HN 0.455 nan 8.190 nan 0.000 0.446 339 D N -0.475 119.858 120.400 -0.113 0.000 2.224 339 D HA -0.078 4.559 4.640 -0.006 0.000 0.205 339 D C 2.084 178.369 176.300 -0.026 0.000 0.965 339 D CA 0.874 54.847 54.000 -0.044 0.000 0.852 339 D CB 0.055 40.879 40.800 0.040 0.000 0.947 339 D HN 0.318 nan 8.370 nan 0.000 0.494 340 V N 1.281 121.190 119.914 -0.008 0.000 2.379 340 V HA -0.164 3.953 4.120 -0.006 0.000 0.245 340 V C 2.533 178.629 176.094 0.003 0.000 1.044 340 V CA 1.583 63.910 62.300 0.045 0.000 1.036 340 V CB -0.565 31.299 31.823 0.067 0.000 0.664 340 V HN 0.149 nan 8.190 nan 0.000 0.453 341 A N -1.167 121.645 122.820 -0.014 0.000 1.902 341 A HA -0.294 4.023 4.320 -0.006 0.000 0.217 341 A C 2.402 179.970 177.584 -0.026 0.000 1.181 341 A CA 2.150 54.175 52.037 -0.019 0.000 0.623 341 A CB -1.223 17.749 19.000 -0.047 0.000 0.818 341 A HN 0.580 nan 8.150 nan 0.000 0.443 342 C N -1.077 118.198 119.300 -0.042 0.000 2.429 342 C HA -0.080 4.377 4.460 -0.006 0.000 0.277 342 C C 3.021 178.057 174.990 0.076 0.000 1.262 342 C CA 1.904 60.938 59.018 0.027 0.000 1.733 342 C CB -1.496 26.204 27.740 -0.066 0.000 2.010 342 C HN 0.636 nan 8.230 nan 0.000 0.483 343 T N 0.519 115.025 114.554 -0.079 0.000 2.652 343 T HA -0.158 4.188 4.350 -0.006 0.000 0.267 343 T C 1.329 175.932 174.700 -0.163 0.000 1.039 343 T CA 2.036 63.999 62.100 -0.229 0.000 1.153 343 T CB -0.458 68.002 68.868 -0.679 0.000 0.863 343 T HN 0.546 nan 8.240 nan 0.000 0.428 344 D N 1.107 121.440 120.400 -0.111 0.000 2.218 344 D HA 0.022 4.658 4.640 -0.006 0.000 0.204 344 D C 2.257 178.625 176.300 0.113 0.000 0.976 344 D CA 0.988 55.001 54.000 0.023 0.000 0.853 344 D CB -0.389 40.502 40.800 0.153 0.000 0.939 344 D HN 0.404 nan 8.370 nan 0.000 0.481 345 A N 0.748 123.606 122.820 0.063 0.000 1.898 345 A HA -0.011 4.306 4.320 -0.006 0.000 0.216 345 A C 2.388 179.936 177.584 -0.060 0.000 1.181 345 A CA 1.951 53.991 52.037 0.005 0.000 0.620 345 A CB -1.009 17.986 19.000 -0.010 0.000 0.819 345 A HN 0.298 nan 8.150 nan 0.000 0.442 346 G N 0.056 108.882 108.800 0.044 0.000 2.418 346 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.217 346 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.217 346 G C 1.530 176.506 174.900 0.126 0.000 1.158 346 G CA 1.106 46.233 45.100 0.046 0.000 0.771 346 G HN 0.474 nan 8.290 nan 0.000 0.545 347 I N -0.267 120.325 120.570 0.037 0.000 2.113 347 I HA -0.146 4.021 4.170 -0.006 0.000 0.238 347 I C 2.464 178.446 176.117 -0.226 0.000 1.070 347 I CA 1.160 62.358 61.300 -0.171 0.000 1.332 347 I CB -0.321 37.366 38.000 -0.523 0.000 1.044 347 I HN 0.076 nan 8.210 nan 0.000 0.402 348 F N 1.088 121.035 119.950 -0.006 0.000 2.259 348 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 348 F C 2.931 178.721 175.800 -0.017 0.000 1.088 348 F CA 1.405 59.385 58.000 -0.034 0.000 1.358 348 F CB -0.853 38.095 39.000 -0.086 0.000 1.040 348 F HN 0.129 nan 8.300 nan 0.000 0.505 349 S N -0.745 115.029 115.700 0.123 0.000 2.368 349 S HA -0.217 4.249 4.470 -0.006 0.000 0.224 349 S C 2.048 176.674 174.600 0.044 0.000 1.029 349 S CA 0.712 58.922 58.200 0.018 0.000 0.988 349 S CB -1.116 62.026 63.200 -0.097 0.000 0.838 349 S HN 0.505 nan 8.310 nan 0.000 0.462 350 W N 2.297 123.567 121.300 -0.051 0.000 2.388 350 W HA 0.040 4.696 4.660 -0.006 0.000 0.294 350 W C 2.582 179.187 176.519 0.143 0.000 1.212 350 W CA 1.245 58.625 57.345 0.058 0.000 1.271 350 W CB -0.180 29.374 29.460 0.157 0.000 1.126 350 W HN 0.418 nan 8.180 nan 0.000 0.535 351 K N 0.728 121.259 120.400 0.217 0.000 2.032 351 K HA -0.208 4.108 4.320 -0.006 0.000 0.209 351 K C 1.684 178.342 176.600 0.097 0.000 1.048 351 K CA 1.482 57.844 56.287 0.124 0.000 0.927 351 K CB -0.134 32.373 32.500 0.011 0.000 0.712 351 K HN -0.062 nan 8.250 nan 0.000 0.441 352 E N 0.939 121.188 120.200 0.082 0.000 2.072 352 E HA -0.147 4.199 4.350 -0.006 0.000 0.191 352 E C 1.985 178.670 176.600 0.141 0.000 0.985 352 E CA 1.002 57.466 56.400 0.107 0.000 0.801 352 E CB -0.034 29.770 29.700 0.172 0.000 0.750 352 E HN 0.322 nan 8.360 nan 0.000 0.452 353 K N -0.146 120.227 120.400 -0.046 0.000 2.020 353 K HA -0.185 4.132 4.320 -0.006 0.000 0.212 353 K C 2.070 178.508 176.600 -0.271 0.000 1.050 353 K CA 1.814 57.948 56.287 -0.256 0.000 0.929 353 K CB -0.305 31.739 32.500 -0.760 0.000 0.714 353 K HN 0.188 nan 8.250 nan 0.000 0.443 354 W N 0.918 122.146 121.300 -0.120 0.000 2.584 354 W HA -0.083 4.574 4.660 -0.006 0.000 0.264 354 W C 2.219 178.722 176.519 -0.027 0.000 1.264 354 W CA 0.398 57.672 57.345 -0.117 0.000 1.306 354 W CB 0.009 29.352 29.460 -0.195 0.000 1.110 354 W HN 0.234 nan 8.180 nan 0.000 0.606 355 E N 0.510 120.782 120.200 0.119 0.000 2.028 355 E HA -0.194 4.153 4.350 -0.006 0.000 0.191 355 E C 1.594 178.145 176.600 -0.082 0.000 0.988 355 E CA 1.693 58.056 56.400 -0.062 0.000 0.799 355 E CB -0.804 28.712 29.700 -0.307 0.000 0.755 355 E HN 0.228 nan 8.360 nan 0.000 0.447 356 F N 0.732 120.775 119.950 0.157 0.000 2.234 356 F HA 0.217 4.740 4.527 -0.006 0.000 0.296 356 F C 0.848 176.769 175.800 0.202 0.000 1.089 356 F CA 1.199 59.304 58.000 0.175 0.000 1.343 356 F CB -0.222 38.914 39.000 0.228 0.000 1.040 356 F HN 0.009 nan 8.300 nan 0.000 0.498 357 E N -0.506 119.897 120.200 0.337 0.000 2.440 357 E HA -0.283 4.063 4.350 -0.006 0.000 0.246 357 E C -0.271 176.547 176.600 0.363 0.000 1.165 357 E CA -0.123 56.439 56.400 0.269 0.000 0.726 357 E CB -1.776 28.129 29.700 0.340 0.000 1.271 357 E HN 0.236 nan 8.360 nan 0.000 0.397 358 F N 1.583 121.693 119.950 0.266 0.000 2.495 358 F HA 0.165 4.688 4.527 -0.006 0.000 0.365 358 F C 0.866 176.983 175.800 0.527 0.000 1.090 358 F CA -0.540 57.647 58.000 0.313 0.000 1.235 358 F CB 0.402 39.585 39.000 0.306 0.000 1.119 358 F HN 0.089 nan 8.300 nan 0.000 0.562 359 W N 6.449 127.763 121.300 0.024 0.000 2.112 359 W HA 0.382 5.038 4.660 -0.006 0.000 0.349 359 W C -0.454 176.360 176.519 0.492 0.000 1.289 359 W CA -1.603 55.886 57.345 0.239 0.000 1.256 359 W CB -0.209 29.314 29.460 0.106 0.000 1.148 359 W HN 0.411 nan 8.180 nan 0.000 0.590 360 R N 2.277 123.088 120.500 0.517 0.000 2.560 360 R HA 0.131 4.467 4.340 -0.006 0.000 0.270 360 R C -1.362 174.848 176.300 -0.149 0.000 1.074 360 R CA -1.622 54.579 56.100 0.168 0.000 1.140 360 R CB -0.096 30.203 30.300 -0.002 0.000 1.073 360 R HN 0.184 nan 8.270 nan 0.000 0.527 361 P HA -0.210 nan 4.420 nan 0.000 0.216 361 P C 1.407 178.507 177.300 -0.333 0.000 1.157 361 P CA 1.011 63.482 63.100 -1.049 0.000 0.880 361 P CB 0.104 31.224 31.700 -0.966 0.000 0.791 362 L N -0.631 120.543 121.223 -0.081 0.000 2.013 362 L HA -0.201 4.136 4.340 -0.006 0.000 0.212 362 L C 2.126 178.947 176.870 -0.081 0.000 1.073 362 L CA 2.169 57.043 54.840 0.056 0.000 0.753 362 L CB -1.423 40.584 42.059 -0.087 0.000 0.890 362 L HN -0.118 nan 8.230 nan 0.000 0.432 363 S N -0.381 115.195 115.700 -0.207 0.000 2.371 363 S HA -0.029 4.438 4.470 -0.006 0.000 0.224 363 S C 1.884 176.008 174.600 -0.793 0.000 1.029 363 S CA 0.856 58.859 58.200 -0.328 0.000 0.978 363 S CB -0.869 62.234 63.200 -0.162 0.000 0.833 363 S HN 0.706 nan 8.310 nan 0.000 0.466 364 G N 1.467 109.622 108.800 -1.075 0.000 2.440 364 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.218 364 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.218 364 G C 1.446 176.064 174.900 -0.470 0.000 1.154 364 G CA 1.109 45.431 45.100 -1.296 0.000 0.767 364 G HN 0.416 nan 8.290 nan 0.000 0.552 365 V N 0.509 120.240 119.914 -0.303 0.000 2.307 365 V HA -0.126 3.991 4.120 -0.006 0.000 0.245 365 V C 2.925 178.905 176.094 -0.189 0.000 1.045 365 V CA 1.940 64.089 62.300 -0.252 0.000 1.024 365 V CB -0.481 31.074 31.823 -0.447 0.000 0.651 365 V HN 0.289 nan 8.190 nan 0.000 0.449 366 R N 0.124 120.525 120.500 -0.165 0.000 2.073 366 R HA -0.131 4.205 4.340 -0.006 0.000 0.234 366 R C 1.646 177.833 176.300 -0.187 0.000 1.134 366 R CA 1.644 57.642 56.100 -0.170 0.000 0.952 366 R CB -0.340 29.874 30.300 -0.142 0.000 0.850 366 R HN 0.478 nan 8.270 nan 0.000 0.433 367 D N 0.010 120.277 120.400 -0.221 0.000 2.328 367 D HA -0.049 4.588 4.640 -0.006 0.000 0.226 367 D C 0.833 177.120 176.300 -0.021 0.000 1.066 367 D CA 0.420 54.353 54.000 -0.113 0.000 0.861 367 D CB 0.004 40.788 40.800 -0.026 0.000 0.912 367 D HN 0.210 nan 8.370 nan 0.000 0.521 368 D N 0.324 120.689 120.400 -0.058 0.000 2.116 368 D HA -0.183 4.454 4.640 -0.006 0.000 0.193 368 D C 1.807 178.147 176.300 0.068 0.000 0.998 368 D CA 2.571 56.611 54.000 0.067 0.000 0.836 368 D CB 0.128 40.967 40.800 0.064 0.000 0.951 368 D HN 0.243 nan 8.370 nan 0.000 0.449 369 G N -0.621 108.195 108.800 0.027 0.000 2.268 369 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.240 369 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.240 369 G C 0.300 175.224 174.900 0.040 0.000 1.010 369 G CA 0.205 45.321 45.100 0.026 0.000 0.618 369 G HN 0.439 nan 8.290 nan 0.000 0.516 370 R N 1.248 121.789 120.500 0.067 0.000 2.234 370 R HA 0.409 4.746 4.340 -0.006 0.000 0.324 370 R C -1.413 174.947 176.300 0.101 0.000 1.054 370 R CA -1.543 54.618 56.100 0.102 0.000 0.912 370 R CB 1.162 31.560 30.300 0.163 0.000 1.030 370 R HN 0.097 nan 8.270 nan 0.000 0.455 371 P HA -0.205 nan 4.420 nan 0.000 0.217 371 P C 0.032 177.356 177.300 0.040 0.000 1.151 371 P CA 1.342 64.474 63.100 0.054 0.000 0.849 371 P CB 0.289 32.017 31.700 0.048 0.000 0.787 372 D N -3.385 117.037 120.400 0.037 0.000 2.349 372 D HA 0.014 4.650 4.640 -0.006 0.000 0.214 372 D C 1.388 177.578 176.300 -0.182 0.000 1.063 372 D CA 0.500 54.463 54.000 -0.061 0.000 0.847 372 D CB -0.106 40.639 40.800 -0.092 0.000 0.933 372 D HN 0.385 nan 8.370 nan 0.000 0.513 373 H N -0.773 118.298 119.070 0.001 0.000 2.381 373 H HA 0.245 4.798 4.556 -0.006 0.000 0.252 373 H C 1.264 176.566 175.328 -0.044 0.000 0.920 373 H CA 0.345 56.388 56.048 -0.009 0.000 1.100 373 H CB 0.793 30.570 29.762 0.026 0.000 1.435 373 H HN 0.012 nan 8.280 nan 0.000 0.454 374 G N 0.354 109.208 108.800 0.090 0.000 2.547 374 G HA2 0.263 4.220 3.960 -0.006 0.000 0.291 374 G HA3 0.263 4.220 3.960 -0.006 0.000 0.291 374 G C -0.961 173.909 174.900 -0.051 0.000 1.211 374 G CA -0.132 44.959 45.100 -0.014 0.000 0.950 374 G HN 0.165 nan 8.290 nan 0.000 0.504 375 D N -0.500 119.844 120.400 -0.093 0.000 2.330 375 D HA 0.325 4.961 4.640 -0.006 0.000 0.249 375 D C -2.081 174.143 176.300 -0.127 0.000 1.306 375 D CA -1.718 52.255 54.000 -0.046 0.000 0.956 375 D CB 1.861 42.659 40.800 -0.003 0.000 1.261 375 D HN -0.044 nan 8.370 nan 0.000 0.544 376 P HA 0.043 nan 4.420 nan 0.000 0.231 376 P C 0.118 176.791 177.300 -1.044 0.000 1.158 376 P CA 0.785 63.427 63.100 -0.763 0.000 0.763 376 P CB -0.082 30.988 31.700 -1.049 0.000 0.805 377 F N -5.094 114.903 119.950 0.079 0.000 2.775 377 F HA 0.303 4.827 4.527 -0.006 0.000 0.313 377 F C 0.624 176.490 175.800 0.110 0.000 1.121 377 F CA -1.240 56.799 58.000 0.066 0.000 1.206 377 F CB -0.709 38.316 39.000 0.041 0.000 1.052 377 F HN -0.146 nan 8.300 nan 0.000 0.524 378 W N 3.019 124.314 121.300 -0.008 0.000 2.148 378 W HA 0.512 5.168 4.660 -0.006 0.000 0.347 378 W C -0.999 175.497 176.519 -0.037 0.000 1.288 378 W CA -0.513 56.818 57.345 -0.023 0.000 1.252 378 W CB 0.477 29.890 29.460 -0.078 0.000 1.156 378 W HN -0.119 nan 8.180 nan 0.000 0.580 379 L N 5.167 125.956 121.223 -0.723 0.000 2.431 379 L HA 0.418 4.755 4.340 -0.006 0.000 0.266 379 L C 0.488 176.634 176.870 -1.207 0.000 0.978 379 L CA -1.027 53.383 54.840 -0.716 0.000 0.822 379 L CB 2.091 43.942 42.059 -0.345 0.000 1.310 379 L HN 0.513 nan 8.230 nan 0.000 0.409 380 T N -1.436 112.526 114.554 -0.987 0.000 2.912 380 T HA 0.310 4.657 4.350 -0.006 0.000 0.280 380 T C 0.703 175.143 174.700 -0.432 0.000 0.989 380 T CA -0.705 60.883 62.100 -0.855 0.000 0.995 380 T CB 1.528 69.988 68.868 -0.680 0.000 1.077 380 T HN 0.446 nan 8.240 nan 0.000 0.531 381 L N 1.459 122.507 121.223 -0.291 0.000 2.056 381 L HA 0.347 4.684 4.340 -0.006 0.000 0.207 381 L C 1.232 177.983 176.870 -0.198 0.000 1.078 381 L CA 2.445 57.176 54.840 -0.181 0.000 0.749 381 L CB -1.593 40.402 42.059 -0.106 0.000 0.901 381 L HN 1.443 nan 8.230 nan 0.000 0.433 382 G N -1.407 107.247 108.800 -0.243 0.000 2.781 382 G HA2 0.039 3.996 3.960 -0.006 0.000 0.683 382 G HA3 0.039 3.996 3.960 -0.006 0.000 0.683 382 G C -0.139 174.563 174.900 -0.330 0.000 1.390 382 G CA -0.380 44.544 45.100 -0.292 0.000 0.850 382 G HN 0.997 nan 8.290 nan 0.000 0.557 383 A N 2.313 124.805 122.820 -0.546 0.000 2.451 383 A HA 0.659 4.975 4.320 -0.006 0.000 0.266 383 A C -1.053 176.215 177.584 -0.527 0.000 1.119 383 A CA -0.348 51.296 52.037 -0.655 0.000 0.786 383 A CB 0.096 18.377 19.000 -1.198 0.000 1.061 383 A HN 0.821 nan 8.150 nan 0.000 0.503 384 P HA 0.169 nan 4.420 nan 0.000 0.271 384 P C -0.304 177.041 177.300 0.073 0.000 1.220 384 P CA 0.228 63.280 63.100 -0.080 0.000 0.768 384 P CB 1.025 32.674 31.700 -0.086 0.000 0.848 385 A N 3.820 126.723 122.820 0.137 0.000 3.015 385 A HA 0.349 4.665 4.320 -0.006 0.000 0.293 385 A C 0.534 178.129 177.584 0.019 0.000 1.572 385 A CA -0.245 51.887 52.037 0.157 0.000 1.274 385 A CB -0.798 18.290 19.000 0.146 0.000 1.156 385 A HN 0.449 nan 8.150 nan 0.000 0.562 386 T N 1.884 116.418 114.554 -0.034 0.000 2.907 386 T HA 0.239 4.585 4.350 -0.006 0.000 0.298 386 T C 0.543 175.164 174.700 -0.131 0.000 1.017 386 T CA -0.125 61.916 62.100 -0.098 0.000 1.118 386 T CB 0.254 69.026 68.868 -0.159 0.000 0.948 386 T HN 0.671 nan 8.240 nan 0.000 0.531 387 N N 0.493 119.119 118.700 -0.123 0.000 2.758 387 N HA -0.146 4.590 4.740 -0.006 0.000 0.248 387 N C -0.298 175.145 175.510 -0.111 0.000 1.076 387 N CA 1.321 54.282 53.050 -0.148 0.000 0.696 387 N CB -1.217 37.096 38.487 -0.290 0.000 0.979 387 N HN 0.812 nan 8.380 nan 0.000 0.550 388 T N -1.282 113.252 114.554 -0.034 0.000 2.786 388 T HA 0.403 4.750 4.350 -0.006 0.000 0.316 388 T C 0.266 174.978 174.700 0.020 0.000 1.503 388 T CA -0.209 61.899 62.100 0.013 0.000 1.019 388 T CB 0.610 69.469 68.868 -0.014 0.000 1.415 388 T HN 0.319 nan 8.240 nan 0.000 0.496 389 N N 0.648 119.367 118.700 0.032 0.000 2.270 389 N HA 0.163 4.900 4.740 -0.006 0.000 0.198 389 N C -0.489 175.039 175.510 0.030 0.000 1.117 389 N CA -0.525 52.541 53.050 0.027 0.000 0.845 389 N CB 0.272 38.775 38.487 0.026 0.000 0.980 389 N HN 0.326 nan 8.380 nan 0.000 0.486 390 D N 1.024 121.443 120.400 0.033 0.000 2.339 390 D HA 0.119 4.756 4.640 -0.006 0.000 0.245 390 D C -0.078 176.271 176.300 0.082 0.000 1.115 390 D CA -0.316 53.716 54.000 0.054 0.000 0.917 390 D CB 1.449 42.265 40.800 0.026 0.000 1.192 390 D HN 0.088 nan 8.370 nan 0.000 0.428 391 I N 1.615 122.265 120.570 0.133 0.000 2.581 391 I HA 0.180 4.346 4.170 -0.006 0.000 0.288 391 I C -2.206 174.041 176.117 0.217 0.000 1.047 391 I CA -1.997 59.387 61.300 0.140 0.000 1.374 391 I CB 0.714 38.785 38.000 0.119 0.000 1.423 391 I HN 0.124 nan 8.210 nan 0.000 0.549 392 P HA 0.094 nan 4.420 nan 0.000 0.267 392 P C -1.255 176.157 177.300 0.187 0.000 1.201 392 P CA 0.474 63.633 63.100 0.098 0.000 0.775 392 P CB 0.250 31.920 31.700 -0.051 0.000 0.854 393 F N -0.711 119.188 119.950 -0.085 0.000 2.922 393 F HA 0.731 5.254 4.527 -0.006 0.000 0.345 393 F C -0.819 174.905 175.800 -0.127 0.000 1.209 393 F CA -1.135 56.792 58.000 -0.122 0.000 1.018 393 F CB 0.994 39.750 39.000 -0.406 0.000 1.472 393 F HN -0.111 nan 8.300 nan 0.000 0.521 394 K N 0.886 121.263 120.400 -0.038 0.000 2.426 394 K HA 0.430 4.747 4.320 -0.006 0.000 0.254 394 K C -2.958 173.643 176.600 0.001 0.000 0.936 394 K CA -1.777 54.404 56.287 -0.177 0.000 0.801 394 K CB 2.143 34.580 32.500 -0.104 0.000 1.139 394 K HN 0.280 nan 8.250 nan 0.000 0.424 395 P HA -0.037 nan 4.420 nan 0.000 0.262 395 P C -2.227 174.797 177.300 -0.459 0.000 1.182 395 P CA -0.691 62.228 63.100 -0.301 0.000 0.761 395 P CB 0.059 31.313 31.700 -0.744 0.000 0.795 396 P HA 0.066 nan 4.420 nan 0.000 0.232 396 P C -1.045 176.545 177.300 0.483 0.000 1.738 396 P CA 0.354 63.630 63.100 0.294 0.000 0.948 396 P CB -0.849 31.069 31.700 0.362 0.000 1.943 397 F N -2.995 117.009 119.950 0.090 0.000 2.719 397 F HA 0.645 5.169 4.527 -0.005 0.000 0.309 397 F C -3.108 172.087 175.800 -1.008 0.000 1.138 397 F CA -3.468 54.100 58.000 -0.720 0.000 0.943 397 F CB -0.052 38.718 39.000 -0.382 0.000 1.304 397 F HN -0.322 nan 8.300 nan 0.000 0.445 398 P HA 0.145 nan 4.420 nan 0.000 0.270 398 P C 0.041 177.270 177.300 -0.119 0.000 1.221 398 P CA 0.836 63.555 63.100 -0.634 0.000 0.788 398 P CB 0.771 32.048 31.700 -0.704 0.000 0.904 399 A N 1.266 124.233 122.820 0.245 0.000 1.903 399 A HA -0.055 4.261 4.320 -0.006 0.000 0.213 399 A C 0.519 178.430 177.584 0.547 0.000 1.185 399 A CA 1.149 53.475 52.037 0.480 0.000 0.628 399 A CB -0.900 18.527 19.000 0.712 0.000 0.830 399 A HN 0.583 nan 8.150 nan 0.000 0.446 400 Y N 2.310 122.806 120.300 0.327 0.000 2.367 400 Y HA 0.458 5.005 4.550 -0.006 0.000 0.342 400 Y C -2.572 173.370 175.900 0.071 0.000 0.979 400 Y CA -2.973 55.211 58.100 0.139 0.000 1.161 400 Y CB 1.350 39.779 38.460 -0.051 0.000 1.155 400 Y HN 0.156 nan 8.280 nan 0.000 0.503 401 P HA 0.156 nan 4.420 nan 0.000 0.287 401 P C -0.888 176.238 177.300 -0.290 0.000 1.296 401 P CA -0.685 62.125 63.100 -0.483 0.000 0.811 401 P CB 1.629 32.989 31.700 -0.568 0.000 1.211 402 S N -0.967 114.478 115.700 -0.426 0.000 2.531 402 S HA 0.286 4.752 4.470 -0.006 0.000 0.279 402 S C 1.780 176.235 174.600 -0.243 0.000 1.305 402 S CA 0.152 57.979 58.200 -0.621 0.000 1.058 402 S CB -0.602 62.099 63.200 -0.832 0.000 0.899 402 S HN 0.555 nan 8.310 nan 0.000 0.493 403 G N 3.231 112.026 108.800 -0.008 0.000 2.404 403 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.215 403 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.215 403 G C 1.133 176.052 174.900 0.032 0.000 1.174 403 G CA 0.808 45.917 45.100 0.015 0.000 0.780 403 G HN 0.871 nan 8.290 nan 0.000 0.537 404 H N 0.873 120.081 119.070 0.230 0.000 2.319 404 H HA 0.026 4.579 4.556 -0.006 0.000 0.297 404 H C 2.892 178.267 175.328 0.077 0.000 1.097 404 H CA 1.821 58.075 56.048 0.343 0.000 1.285 404 H CB -0.245 29.681 29.762 0.273 0.000 1.368 404 H HN 0.377 nan 8.280 nan 0.000 0.495 405 A N -0.307 122.523 122.820 0.016 0.000 1.883 405 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 405 A C 2.445 179.906 177.584 -0.205 0.000 1.186 405 A CA 2.307 54.250 52.037 -0.157 0.000 0.624 405 A CB -0.984 17.877 19.000 -0.231 0.000 0.822 405 A HN 0.497 nan 8.150 nan 0.000 0.444 406 T N -0.472 113.945 114.554 -0.228 0.000 2.737 406 T HA -0.083 4.263 4.350 -0.006 0.000 0.265 406 T C 1.570 176.132 174.700 -0.230 0.000 1.038 406 T CA 1.498 63.441 62.100 -0.263 0.000 1.144 406 T CB -0.450 68.234 68.868 -0.307 0.000 0.866 406 T HN 0.337 nan 8.240 nan 0.000 0.434 407 F N 1.882 121.738 119.950 -0.157 0.000 2.091 407 F HA -0.003 4.520 4.527 -0.006 0.000 0.299 407 F C 2.746 178.192 175.800 -0.591 0.000 1.103 407 F CA 0.963 58.790 58.000 -0.287 0.000 1.228 407 F CB -1.385 37.529 39.000 -0.144 0.000 0.984 407 F HN 0.245 nan 8.300 nan 0.000 0.477 408 G N -0.617 107.935 108.800 -0.414 0.000 2.418 408 G HA2 -0.157 3.800 3.960 -0.006 0.000 0.217 408 G HA3 -0.157 3.800 3.960 -0.006 0.000 0.217 408 G C 2.072 176.821 174.900 -0.251 0.000 1.158 408 G CA 0.874 45.691 45.100 -0.471 0.000 0.771 408 G HN 0.556 nan 8.290 nan 0.000 0.545 409 G N 1.110 109.768 108.800 -0.237 0.000 2.446 409 G HA2 0.023 3.979 3.960 -0.006 0.000 0.217 409 G HA3 0.023 3.979 3.960 -0.006 0.000 0.217 409 G C 2.051 176.851 174.900 -0.166 0.000 1.168 409 G CA 1.662 46.634 45.100 -0.213 0.000 0.771 409 G HN 0.652 nan 8.290 nan 0.000 0.551 410 A N 0.030 122.735 122.820 -0.191 0.000 1.855 410 A HA 0.102 4.419 4.320 -0.006 0.000 0.215 410 A C 2.630 180.089 177.584 -0.208 0.000 1.191 410 A CA 1.870 53.811 52.037 -0.159 0.000 0.613 410 A CB -0.794 18.132 19.000 -0.124 0.000 0.829 410 A HN 0.251 nan 8.150 nan 0.000 0.442 411 V N -0.987 118.703 119.914 -0.374 0.000 2.255 411 V HA -0.255 3.862 4.120 -0.006 0.000 0.247 411 V C 2.366 178.152 176.094 -0.513 0.000 1.051 411 V CA 2.270 64.240 62.300 -0.550 0.000 1.018 411 V CB -1.004 30.253 31.823 -0.943 0.000 0.641 411 V HN 0.557 nan 8.190 nan 0.000 0.445 412 F N -0.138 119.707 119.950 -0.176 0.000 2.325 412 F HA -0.068 4.456 4.527 -0.006 0.000 0.299 412 F C 2.453 178.239 175.800 -0.023 0.000 1.090 412 F CA 1.293 59.230 58.000 -0.106 0.000 1.392 412 F CB -0.763 38.150 39.000 -0.145 0.000 1.053 412 F HN 0.161 nan 8.300 nan 0.000 0.521 413 Q N 0.275 120.133 119.800 0.097 0.000 2.123 413 Q HA -0.179 4.158 4.340 -0.006 0.000 0.199 413 Q C 2.111 178.136 176.000 0.042 0.000 0.966 413 Q CA 1.498 57.367 55.803 0.110 0.000 0.845 413 Q CB -0.396 28.386 28.738 0.072 0.000 0.907 413 Q HN 0.313 nan 8.270 nan 0.000 0.439 414 M N -0.893 118.697 119.600 -0.017 0.000 2.086 414 M HA -0.099 4.378 4.480 -0.006 0.000 0.261 414 M C 1.776 178.081 176.300 0.008 0.000 1.067 414 M CA 1.391 56.669 55.300 -0.036 0.000 1.116 414 M CB -0.551 32.011 32.600 -0.064 0.000 1.348 414 M HN 0.125 nan 8.290 nan 0.000 0.407 415 V N 0.181 120.131 119.914 0.060 0.000 2.287 415 V HA -0.322 3.795 4.120 -0.006 0.000 0.248 415 V C 2.424 178.732 176.094 0.356 0.000 1.053 415 V CA 2.210 64.647 62.300 0.228 0.000 1.027 415 V CB -0.684 31.290 31.823 0.252 0.000 0.646 415 V HN 0.475 nan 8.190 nan 0.000 0.447 416 R N -0.493 120.172 120.500 0.275 0.000 2.080 416 R HA -0.135 4.201 4.340 -0.006 0.000 0.236 416 R C 2.569 179.060 176.300 0.319 0.000 1.137 416 R CA 1.436 57.766 56.100 0.383 0.000 0.943 416 R CB -0.386 30.093 30.300 0.297 0.000 0.846 416 R HN 0.346 nan 8.270 nan 0.000 0.431 417 R N -0.279 120.209 120.500 -0.019 0.000 2.105 417 R HA -0.170 4.167 4.340 -0.006 0.000 0.239 417 R C 2.085 178.112 176.300 -0.456 0.000 1.135 417 R CA 1.415 57.232 56.100 -0.471 0.000 0.967 417 R CB -0.837 28.782 30.300 -1.134 0.000 0.861 417 R HN 0.367 nan 8.270 nan 0.000 0.442 418 Y N -0.002 120.107 120.300 -0.319 0.000 2.200 418 Y HA -0.213 4.333 4.550 -0.007 0.000 0.290 418 Y C 1.452 177.227 175.900 -0.208 0.000 1.137 418 Y CA 1.492 59.496 58.100 -0.160 0.000 1.163 418 Y CB -0.161 38.169 38.460 -0.216 0.000 0.988 418 Y HN -0.016 nan 8.280 nan 0.000 0.518 419 Y N -0.709 119.682 120.300 0.152 0.000 2.482 419 Y HA 0.103 4.650 4.550 -0.004 0.000 0.270 419 Y C 0.718 176.589 175.900 -0.048 0.000 1.152 419 Y CA -0.188 57.961 58.100 0.082 0.000 1.292 419 Y CB -0.427 38.141 38.460 0.180 0.000 1.070 419 Y HN -0.038 nan 8.280 nan 0.000 0.528 420 N N 0.969 119.601 118.700 -0.115 0.000 2.440 420 N HA 0.154 4.890 4.740 -0.006 0.000 0.265 420 N C 1.100 176.306 175.510 -0.507 0.000 1.239 420 N CA 1.562 54.116 53.050 -0.828 0.000 0.909 420 N CB 0.620 38.559 38.487 -0.914 0.000 1.066 420 N HN 0.575 nan 8.380 nan 0.000 0.474 421 G N 3.607 112.109 108.800 -0.497 0.000 2.254 421 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.225 421 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.225 421 G C 1.239 176.069 174.900 -0.117 0.000 1.003 421 G CA 0.342 45.289 45.100 -0.255 0.000 0.622 421 G HN 0.590 nan 8.290 nan 0.000 0.507 422 R N -0.338 120.126 120.500 -0.059 0.000 2.103 422 R HA 0.374 4.710 4.340 -0.006 0.000 0.212 422 R C 2.466 178.817 176.300 0.085 0.000 1.107 422 R CA 1.260 57.390 56.100 0.050 0.000 1.025 422 R CB -0.055 30.326 30.300 0.136 0.000 0.929 422 R HN 0.313 nan 8.270 nan 0.000 0.456 423 V N -0.422 119.544 119.914 0.086 0.000 2.878 423 V HA 0.226 4.342 4.120 -0.006 0.000 0.250 423 V C 0.960 177.131 176.094 0.129 0.000 1.075 423 V CA 1.185 63.491 62.300 0.010 0.000 1.096 423 V CB 0.744 32.396 31.823 -0.284 0.000 0.724 423 V HN 0.566 nan 8.190 nan 0.000 0.467 424 G N -0.348 108.570 108.800 0.197 0.000 2.428 424 G HA2 0.501 4.458 3.960 -0.006 0.000 0.305 424 G HA3 0.501 4.458 3.960 -0.006 0.000 0.305 424 G C -0.951 173.946 174.900 -0.004 0.000 1.260 424 G CA 0.264 45.500 45.100 0.227 0.000 0.853 424 G HN 0.194 nan 8.290 nan 0.000 0.480 425 T N -2.184 112.414 114.554 0.073 0.000 2.916 425 T HA 0.754 5.101 4.350 -0.006 0.000 0.298 425 T C -1.035 173.709 174.700 0.074 0.000 1.031 425 T CA -0.408 61.575 62.100 -0.195 0.000 0.993 425 T CB 1.661 70.453 68.868 -0.127 0.000 1.045 425 T HN 1.852 nan 8.240 nan 0.000 0.454 426 W N 0.112 121.369 121.300 -0.070 0.000 2.989 426 W HA 0.780 5.437 4.660 -0.005 0.000 0.344 426 W C -1.448 175.010 176.519 -0.103 0.000 1.233 426 W CA -1.326 55.959 57.345 -0.100 0.000 1.187 426 W CB 0.661 30.038 29.460 -0.138 0.000 1.443 426 W HN 0.632 nan 8.180 nan 0.000 0.573 427 K N 1.666 122.136 120.400 0.117 0.000 2.326 427 K HA 0.099 4.416 4.320 -0.006 0.000 0.275 427 K C 0.864 177.529 176.600 0.108 0.000 1.018 427 K CA 0.193 56.497 56.287 0.030 0.000 0.962 427 K CB 0.443 32.945 32.500 0.003 0.000 0.953 427 K HN 0.448 nan 8.250 nan 0.000 0.475 428 D N 1.309 121.731 120.400 0.036 0.000 2.203 428 D HA -0.194 4.443 4.640 -0.006 0.000 0.199 428 D C 0.473 176.828 176.300 0.091 0.000 0.997 428 D CA 1.458 55.502 54.000 0.073 0.000 0.863 428 D CB 0.032 40.848 40.800 0.027 0.000 0.928 428 D HN 0.649 nan 8.370 nan 0.000 0.458 429 D N -0.531 119.882 120.400 0.022 0.000 2.501 429 D HA 0.076 4.713 4.640 -0.006 0.000 0.226 429 D C 0.028 176.145 176.300 -0.305 0.000 1.198 429 D CA -0.175 53.805 54.000 -0.033 0.000 0.830 429 D CB -0.119 40.724 40.800 0.071 0.000 1.014 429 D HN 0.112 nan 8.370 nan 0.000 0.496 430 E N 0.456 120.420 120.200 -0.392 0.000 2.299 430 E HA 0.430 4.777 4.350 -0.006 0.000 0.265 430 E C -2.714 173.328 176.600 -0.929 0.000 0.911 430 E CA -2.546 53.499 56.400 -0.592 0.000 0.789 430 E CB 1.781 31.337 29.700 -0.240 0.000 1.246 430 E HN -0.121 nan 8.360 nan 0.000 0.427 431 P HA -0.124 nan 4.420 nan 0.000 0.261 431 P C -0.880 175.987 177.300 -0.721 0.000 1.173 431 P CA 0.638 63.183 63.100 -0.925 0.000 0.760 431 P CB 0.390 31.787 31.700 -0.506 0.000 0.783 432 D N 2.450 122.306 120.400 -0.906 0.000 2.539 432 D HA 0.108 4.745 4.640 -0.006 0.000 0.276 432 D C 0.195 176.093 176.300 -0.670 0.000 1.206 432 D CA -0.444 52.709 54.000 -1.412 0.000 1.081 432 D CB 0.748 40.299 40.800 -2.081 0.000 1.142 432 D HN 0.327 nan 8.370 nan 0.000 0.595 433 N N -0.428 117.918 118.700 -0.590 0.000 2.299 433 N HA 0.091 4.827 4.740 -0.006 0.000 0.246 433 N C -0.296 175.119 175.510 -0.158 0.000 1.254 433 N CA -0.362 52.568 53.050 -0.200 0.000 0.879 433 N CB -0.052 38.422 38.487 -0.021 0.000 1.214 433 N HN 0.369 nan 8.380 nan 0.000 0.510 434 I N 1.666 122.072 120.570 -0.273 0.000 2.352 434 I HA 0.186 4.352 4.170 -0.006 0.000 0.303 434 I C 0.750 176.860 176.117 -0.012 0.000 1.194 434 I CA -0.353 60.818 61.300 -0.215 0.000 1.518 434 I CB -0.204 37.648 38.000 -0.247 0.000 1.489 434 I HN 0.135 nan 8.210 nan 0.000 0.702 435 A N 7.655 130.545 122.820 0.116 0.000 2.322 435 A HA 0.855 5.172 4.320 -0.006 0.000 0.269 435 A C -0.107 177.594 177.584 0.193 0.000 1.094 435 A CA -0.370 51.742 52.037 0.125 0.000 0.807 435 A CB 0.701 19.811 19.000 0.184 0.000 1.047 435 A HN 0.724 nan 8.150 nan 0.000 0.487 436 I N -1.421 119.196 120.570 0.079 0.000 2.994 436 I HA 0.723 4.890 4.170 -0.006 0.000 0.306 436 I C -1.458 174.755 176.117 0.160 0.000 1.195 436 I CA -0.969 60.413 61.300 0.136 0.000 1.001 436 I CB 2.719 40.808 38.000 0.148 0.000 1.244 436 I HN 0.739 nan 8.210 nan 0.000 0.437 437 D N 3.993 124.530 120.400 0.229 0.000 2.579 437 D HA 0.384 5.020 4.640 -0.006 0.000 0.257 437 D C -0.086 176.329 176.300 0.191 0.000 1.176 437 D CA -0.847 53.321 54.000 0.279 0.000 0.914 437 D CB 2.195 43.193 40.800 0.329 0.000 1.431 437 D HN 0.865 nan 8.370 nan 0.000 0.454 438 M N -1.289 118.412 119.600 0.167 0.000 2.576 438 M HA -0.250 4.226 4.480 -0.006 0.000 0.200 438 M C -0.469 175.925 176.300 0.158 0.000 0.487 438 M CA 0.386 55.765 55.300 0.132 0.000 0.553 438 M CB -1.281 31.375 32.600 0.093 0.000 2.042 438 M HN 0.464 nan 8.290 nan 0.000 0.758 439 M N 1.309 121.044 119.600 0.226 0.000 2.084 439 M HA 0.566 5.042 4.480 -0.006 0.000 0.351 439 M C -0.713 175.801 176.300 0.356 0.000 1.240 439 M CA 0.043 55.516 55.300 0.289 0.000 1.083 439 M CB 0.506 33.336 32.600 0.383 0.000 1.593 439 M HN 0.238 nan 8.290 nan 0.000 0.463 440 I N 2.752 123.479 120.570 0.261 0.000 2.433 440 I HA 0.374 4.541 4.170 -0.006 0.000 0.292 440 I C -0.229 175.927 176.117 0.065 0.000 1.001 440 I CA -0.752 60.670 61.300 0.202 0.000 1.119 440 I CB 2.113 40.176 38.000 0.104 0.000 1.289 440 I HN 0.632 nan 8.210 nan 0.000 0.438 441 S N 3.984 119.556 115.700 -0.213 0.000 2.525 441 S HA 0.225 4.691 4.470 -0.006 0.000 0.278 441 S C 0.840 175.220 174.600 -0.366 0.000 1.234 441 S CA -0.474 57.309 58.200 -0.695 0.000 1.058 441 S CB 0.975 63.328 63.200 -1.412 0.000 0.983 441 S HN 0.668 nan 8.310 nan 0.000 0.495 442 E N 2.241 122.243 120.200 -0.329 0.000 2.472 442 E HA -0.072 4.275 4.350 -0.006 0.000 0.200 442 E C 1.043 177.413 176.600 -0.383 0.000 1.046 442 E CA 0.460 56.669 56.400 -0.318 0.000 0.871 442 E CB 0.163 29.659 29.700 -0.341 0.000 0.806 442 E HN 0.636 nan 8.360 nan 0.000 0.533 443 E N -0.047 119.889 120.200 -0.440 0.000 2.285 443 E HA -0.002 4.344 4.350 -0.006 0.000 0.194 443 E C 0.496 176.977 176.600 -0.199 0.000 0.997 443 E CA 0.617 56.816 56.400 -0.334 0.000 0.845 443 E CB 0.441 29.953 29.700 -0.313 0.000 0.782 443 E HN 0.243 nan 8.360 nan 0.000 0.491 444 L N 2.201 123.324 121.223 -0.167 0.000 2.475 444 L HA 0.209 4.545 4.340 -0.006 0.000 0.253 444 L C 0.076 176.921 176.870 -0.042 0.000 1.483 444 L CA -0.358 54.441 54.840 -0.068 0.000 0.869 444 L CB 0.556 42.617 42.059 0.003 0.000 1.086 444 L HN -0.083 nan 8.230 nan 0.000 0.514 445 N N -0.241 118.421 118.700 -0.063 0.000 2.194 445 N HA 0.135 4.871 4.740 -0.006 0.000 0.231 445 N C 0.991 176.485 175.510 -0.028 0.000 1.247 445 N CA 0.269 53.296 53.050 -0.040 0.000 0.884 445 N CB 1.113 39.562 38.487 -0.064 0.000 1.146 445 N HN 0.375 nan 8.380 nan 0.000 0.516 446 G N -0.434 108.350 108.800 -0.027 0.000 2.155 446 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.257 446 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.257 446 G C 0.427 175.312 174.900 -0.026 0.000 0.983 446 G CA 0.797 45.885 45.100 -0.019 0.000 0.676 446 G HN 0.327 nan 8.290 nan 0.000 0.528 447 V N -0.690 119.200 119.914 -0.039 0.000 3.102 447 V HA 0.219 4.336 4.120 -0.006 0.000 0.225 447 V C 1.333 177.397 176.094 -0.050 0.000 1.301 447 V CA 0.548 62.825 62.300 -0.039 0.000 1.308 447 V CB -0.171 31.628 31.823 -0.041 0.000 1.129 447 V HN 0.305 nan 8.190 nan 0.000 0.502 448 N N 2.585 121.239 118.700 -0.077 0.000 2.415 448 N HA 0.322 5.058 4.740 -0.006 0.000 0.248 448 N C -0.010 175.454 175.510 -0.077 0.000 1.271 448 N CA 0.244 53.237 53.050 -0.096 0.000 0.913 448 N CB 0.423 38.819 38.487 -0.151 0.000 1.129 448 N HN 0.559 nan 8.380 nan 0.000 0.444 449 R N -0.854 119.603 120.500 -0.072 0.000 2.747 449 R HA 0.417 4.754 4.340 -0.006 0.000 0.272 449 R C -1.786 174.486 176.300 -0.046 0.000 1.032 449 R CA -0.839 55.231 56.100 -0.050 0.000 0.896 449 R CB 0.902 31.186 30.300 -0.027 0.000 1.253 449 R HN 0.210 nan 8.270 nan 0.000 0.461 450 D N 2.105 122.486 120.400 -0.031 0.000 2.443 450 D HA 0.293 4.930 4.640 -0.006 0.000 0.221 450 D C 0.113 176.409 176.300 -0.007 0.000 1.097 450 D CA -0.302 53.685 54.000 -0.021 0.000 0.865 450 D CB 1.149 41.936 40.800 -0.021 0.000 1.034 450 D HN 0.282 nan 8.370 nan 0.000 0.511 451 L N 1.623 122.849 121.223 0.005 0.000 2.483 451 L HA 0.143 4.480 4.340 -0.006 0.000 0.275 451 L C 1.983 178.861 176.870 0.014 0.000 1.220 451 L CA -0.048 54.802 54.840 0.018 0.000 0.833 451 L CB 0.894 42.980 42.059 0.044 0.000 1.102 451 L HN 0.177 nan 8.230 nan 0.000 0.490 452 R N 0.732 121.239 120.500 0.011 0.000 2.300 452 R HA 0.051 4.387 4.340 -0.006 0.000 0.199 452 R C -0.161 176.144 176.300 0.008 0.000 0.920 452 R CA 0.132 56.236 56.100 0.007 0.000 1.046 452 R CB 0.256 30.557 30.300 0.002 0.000 0.984 452 R HN 0.624 nan 8.270 nan 0.000 0.493 453 Q N -0.156 119.652 119.800 0.014 0.000 2.511 453 Q HA 0.425 4.761 4.340 -0.006 0.000 0.289 453 Q C -3.173 172.842 176.000 0.026 0.000 1.021 453 Q CA -2.870 52.940 55.803 0.012 0.000 0.785 453 Q CB 1.071 29.810 28.738 0.002 0.000 1.472 453 Q HN -0.275 nan 8.270 nan 0.000 0.411 454 P HA -0.028 nan 4.420 nan 0.000 0.265 454 P C -0.833 176.501 177.300 0.058 0.000 1.187 454 P CA 0.088 63.214 63.100 0.043 0.000 0.766 454 P CB -0.017 31.695 31.700 0.020 0.000 0.820 455 Y N 2.726 123.012 120.300 -0.023 0.000 2.712 455 Y HA 0.033 4.579 4.550 -0.006 0.000 0.333 455 Y C 0.325 176.210 175.900 -0.025 0.000 1.225 455 Y CA 0.074 58.158 58.100 -0.026 0.000 1.499 455 Y CB -0.005 38.435 38.460 -0.032 0.000 1.288 455 Y HN 0.270 nan 8.280 nan 0.000 0.575 456 D N 8.692 128.630 120.400 -0.769 0.000 2.454 456 D HA 0.250 4.887 4.640 -0.006 0.000 0.225 456 D C -2.017 173.656 176.300 -1.045 0.000 1.081 456 D CA -2.583 51.017 54.000 -0.667 0.000 0.864 456 D CB 1.314 41.925 40.800 -0.316 0.000 1.040 456 D HN 0.407 nan 8.370 nan 0.000 0.517 457 P HA -0.083 nan 4.420 nan 0.000 0.234 457 P C 0.866 178.046 177.300 -0.199 0.000 1.167 457 P CA 0.773 63.586 63.100 -0.478 0.000 0.763 457 P CB 0.057 31.666 31.700 -0.152 0.000 0.835 458 T N -4.226 110.205 114.554 -0.205 0.000 3.086 458 T HA 0.493 4.839 4.350 -0.006 0.000 0.250 458 T C 0.732 175.379 174.700 -0.088 0.000 1.074 458 T CA -0.194 61.842 62.100 -0.108 0.000 0.988 458 T CB -0.016 68.798 68.868 -0.090 0.000 0.988 458 T HN 0.055 nan 8.240 nan 0.000 0.530 459 A N 2.396 125.146 122.820 -0.117 0.000 2.401 459 A HA 0.802 5.118 4.320 -0.006 0.000 0.310 459 A C -2.916 174.655 177.584 -0.021 0.000 1.075 459 A CA -2.299 49.699 52.037 -0.066 0.000 0.746 459 A CB 1.307 20.262 19.000 -0.075 0.000 1.277 459 A HN 0.169 nan 8.150 nan 0.000 0.425 460 P HA 0.074 nan 4.420 nan 0.000 0.269 460 P C 0.804 178.133 177.300 0.047 0.000 1.209 460 P CA -0.151 62.967 63.100 0.029 0.000 0.776 460 P CB 0.732 32.440 31.700 0.012 0.000 0.876 461 I N 2.650 123.266 120.570 0.077 0.000 2.248 461 I HA -0.264 3.903 4.170 -0.006 0.000 0.248 461 I C 2.062 178.201 176.117 0.037 0.000 1.107 461 I CA 1.682 63.032 61.300 0.084 0.000 1.373 461 I CB -0.712 37.320 38.000 0.052 0.000 1.055 461 I HN 0.439 nan 8.210 nan 0.000 0.418 462 E N -0.676 119.535 120.200 0.017 0.000 2.409 462 E HA -0.206 4.141 4.350 -0.006 0.000 0.198 462 E C 0.642 177.245 176.600 0.004 0.000 1.024 462 E CA 1.071 57.474 56.400 0.005 0.000 0.861 462 E CB -0.531 29.168 29.700 -0.001 0.000 0.788 462 E HN 0.494 nan 8.360 nan 0.000 0.521 463 D N 0.969 121.372 120.400 0.005 0.000 2.340 463 D HA 0.082 4.719 4.640 -0.006 0.000 0.217 463 D C -0.171 176.127 176.300 -0.003 0.000 1.081 463 D CA 0.193 54.192 54.000 -0.002 0.000 0.842 463 D CB 0.296 41.091 40.800 -0.008 0.000 0.934 463 D HN 0.294 nan 8.370 nan 0.000 0.511 464 Q N 1.000 120.805 119.800 0.008 0.000 2.322 464 Q HA 0.391 4.727 4.340 -0.006 0.000 0.265 464 Q C -2.519 173.487 176.000 0.010 0.000 0.985 464 Q CA -2.016 53.793 55.803 0.010 0.000 0.849 464 Q CB 1.938 30.695 28.738 0.033 0.000 1.274 464 Q HN -0.124 nan 8.270 nan 0.000 0.449 465 P HA 0.134 nan 4.420 nan 0.000 0.264 465 P C -0.376 176.927 177.300 0.005 0.000 1.193 465 P CA 0.301 63.402 63.100 0.002 0.000 0.763 465 P CB 0.685 32.384 31.700 -0.002 0.000 0.810 466 G N 2.009 110.810 108.800 0.001 0.000 2.356 466 G HA2 0.355 4.312 3.960 -0.006 0.000 0.294 466 G HA3 0.355 4.312 3.960 -0.006 0.000 0.294 466 G C -1.620 173.276 174.900 -0.007 0.000 1.423 466 G CA -0.761 44.339 45.100 -0.001 0.000 0.806 466 G HN 0.362 nan 8.290 nan 0.000 0.527 467 I N 1.286 121.850 120.570 -0.011 0.000 2.312 467 I HA 0.263 4.429 4.170 -0.006 0.000 0.291 467 I C 0.483 176.588 176.117 -0.019 0.000 1.031 467 I CA -0.724 60.568 61.300 -0.014 0.000 1.293 467 I CB 1.373 39.364 38.000 -0.015 0.000 1.403 467 I HN 0.119 nan 8.210 nan 0.000 0.484 468 V N 7.256 127.159 119.914 -0.018 0.000 2.637 468 V HA 0.126 4.242 4.120 -0.006 0.000 0.296 468 V C 0.793 176.871 176.094 -0.027 0.000 1.046 468 V CA -0.565 61.721 62.300 -0.023 0.000 1.066 468 V CB 0.414 32.227 31.823 -0.018 0.000 0.968 468 V HN 0.600 nan 8.190 nan 0.000 0.483 469 R N 2.770 123.247 120.500 -0.038 0.000 2.347 469 R HA 0.221 4.557 4.340 -0.006 0.000 0.304 469 R C 0.266 176.550 176.300 -0.027 0.000 1.072 469 R CA -0.148 55.927 56.100 -0.041 0.000 0.980 469 R CB 0.363 30.623 30.300 -0.067 0.000 0.986 469 R HN 0.731 nan 8.270 nan 0.000 0.448 470 T N 3.652 118.199 114.554 -0.013 0.000 2.905 470 T HA -0.046 4.301 4.350 -0.006 0.000 0.299 470 T C 0.847 175.555 174.700 0.013 0.000 1.024 470 T CA 0.283 62.386 62.100 0.005 0.000 1.151 470 T CB 0.369 69.248 68.868 0.018 0.000 0.987 470 T HN 0.269 nan 8.240 nan 0.000 0.535 471 R N 3.571 124.082 120.500 0.019 0.000 2.296 471 R HA 0.322 4.658 4.340 -0.006 0.000 0.323 471 R C -0.670 175.666 176.300 0.060 0.000 1.067 471 R CA -0.156 55.962 56.100 0.029 0.000 0.946 471 R CB -0.051 30.261 30.300 0.020 0.000 0.991 471 R HN 0.600 nan 8.270 nan 0.000 0.448 472 I N 5.495 126.120 120.570 0.091 0.000 2.382 472 I HA 0.215 4.381 4.170 -0.006 0.000 0.286 472 I C -0.582 175.632 176.117 0.162 0.000 1.002 472 I CA -1.075 60.305 61.300 0.133 0.000 1.135 472 I CB 2.041 40.132 38.000 0.152 0.000 1.288 472 I HN 0.290 nan 8.210 nan 0.000 0.448 473 V N 6.894 126.885 119.914 0.129 0.000 2.364 473 V HA 0.446 4.563 4.120 -0.006 0.000 0.272 473 V C 0.320 176.484 176.094 0.117 0.000 1.036 473 V CA -0.664 61.715 62.300 0.132 0.000 0.880 473 V CB 0.973 32.850 31.823 0.091 0.000 0.991 473 V HN 0.615 nan 8.190 nan 0.000 0.460 474 R N 2.233 122.815 120.500 0.136 0.000 2.720 474 R HA 0.593 4.930 4.340 -0.006 0.000 0.272 474 R C -0.814 175.510 176.300 0.040 0.000 0.991 474 R CA -0.892 55.206 56.100 -0.004 0.000 1.010 474 R CB 1.965 32.142 30.300 -0.205 0.000 1.141 474 R HN 0.900 nan 8.270 nan 0.000 0.494 475 H N 0.193 119.135 119.070 -0.213 0.000 2.679 475 H HA 0.549 5.101 4.556 -0.006 0.000 0.360 475 H C -1.528 173.626 175.328 -0.290 0.000 1.105 475 H CA -0.467 55.526 56.048 -0.092 0.000 1.196 475 H CB 0.897 30.628 29.762 -0.052 0.000 1.636 475 H HN 0.362 nan 8.280 nan 0.000 0.531 476 F N 2.285 121.820 119.950 -0.691 0.000 2.563 476 F HA 0.229 4.753 4.527 -0.005 0.000 0.316 476 F C 0.626 176.093 175.800 -0.556 0.000 1.076 476 F CA -0.702 57.054 58.000 -0.406 0.000 0.921 476 F CB 2.174 41.081 39.000 -0.155 0.000 1.209 476 F HN 0.614 nan 8.300 nan 0.000 0.462 477 D N 0.260 120.639 120.400 -0.036 0.000 2.289 477 D HA 0.044 4.680 4.640 -0.006 0.000 0.207 477 D C 0.326 176.637 176.300 0.018 0.000 0.966 477 D CA 0.904 54.923 54.000 0.032 0.000 0.868 477 D CB 0.387 41.246 40.800 0.099 0.000 0.943 477 D HN 0.430 nan 8.370 nan 0.000 0.514 478 S N -1.703 114.009 115.700 0.020 0.000 2.636 478 S HA 0.559 5.026 4.470 -0.006 0.000 0.266 478 S C 0.484 175.032 174.600 -0.087 0.000 1.147 478 S CA -0.284 57.882 58.200 -0.057 0.000 0.815 478 S CB 1.449 64.601 63.200 -0.081 0.000 1.119 478 S HN -0.082 nan 8.310 nan 0.000 0.470 479 A N 0.288 123.034 122.820 -0.123 0.000 2.066 479 A HA 0.118 4.435 4.320 -0.006 0.000 0.218 479 A C 1.607 179.133 177.584 -0.098 0.000 1.157 479 A CA 0.806 52.744 52.037 -0.165 0.000 0.670 479 A CB -0.945 18.073 19.000 0.029 0.000 0.804 479 A HN 0.862 nan 8.150 nan 0.000 0.453 480 W N 0.624 121.797 121.300 -0.213 0.000 2.381 480 W HA -0.156 4.500 4.660 -0.006 0.000 0.301 480 W C 2.019 178.498 176.519 -0.067 0.000 1.205 480 W CA 1.727 59.000 57.345 -0.120 0.000 1.285 480 W CB 0.026 29.402 29.460 -0.139 0.000 1.133 480 W HN 0.609 nan 8.180 nan 0.000 0.521 481 E N 0.462 120.716 120.200 0.091 0.000 2.047 481 E HA -0.231 4.116 4.350 -0.006 0.000 0.191 481 E C 2.367 178.940 176.600 -0.044 0.000 0.987 481 E CA 1.380 57.851 56.400 0.119 0.000 0.799 481 E CB -0.542 29.301 29.700 0.237 0.000 0.752 481 E HN 0.241 nan 8.360 nan 0.000 0.449 482 L N 0.595 121.610 121.223 -0.348 0.000 2.012 482 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 482 L C 2.901 179.234 176.870 -0.896 0.000 1.073 482 L CA 1.641 56.010 54.840 -0.784 0.000 0.748 482 L CB -0.454 40.789 42.059 -1.358 0.000 0.891 482 L HN 0.353 nan 8.230 nan 0.000 0.431 483 M N -0.950 118.212 119.600 -0.730 0.000 2.080 483 M HA -0.287 4.190 4.480 -0.006 0.000 0.260 483 M C 2.360 178.426 176.300 -0.390 0.000 1.068 483 M CA 2.036 57.083 55.300 -0.423 0.000 1.109 483 M CB -0.201 32.236 32.600 -0.271 0.000 1.342 483 M HN 0.215 nan 8.290 nan 0.000 0.405 484 F N 1.076 120.759 119.950 -0.445 0.000 2.075 484 F HA -0.218 4.305 4.527 -0.006 0.000 0.297 484 F C 2.290 177.886 175.800 -0.340 0.000 1.113 484 F CA 2.343 60.144 58.000 -0.332 0.000 1.218 484 F CB -0.747 38.097 39.000 -0.260 0.000 0.984 484 F HN 0.284 nan 8.300 nan 0.000 0.472 485 E N -0.073 119.813 120.200 -0.524 0.000 2.110 485 E HA -0.305 4.042 4.350 -0.006 0.000 0.193 485 E C 2.063 178.164 176.600 -0.832 0.000 0.988 485 E CA 1.334 57.401 56.400 -0.556 0.000 0.804 485 E CB -0.393 29.340 29.700 0.055 0.000 0.745 485 E HN 0.486 nan 8.360 nan 0.000 0.458 486 N N 0.315 118.233 118.700 -1.304 0.000 2.104 486 N HA -0.194 4.543 4.740 -0.006 0.000 0.190 486 N C 1.568 176.728 175.510 -0.583 0.000 1.024 486 N CA 1.904 54.103 53.050 -1.418 0.000 0.853 486 N CB -0.250 37.510 38.487 -1.211 0.000 1.008 486 N HN 0.225 nan 8.380 nan 0.000 0.424 487 A N 1.010 123.514 122.820 -0.526 0.000 1.855 487 A HA -0.050 4.267 4.320 -0.006 0.000 0.215 487 A C 2.287 179.616 177.584 -0.425 0.000 1.191 487 A CA 1.562 53.370 52.037 -0.381 0.000 0.613 487 A CB -1.073 17.725 19.000 -0.338 0.000 0.829 487 A HN 0.576 nan 8.150 nan 0.000 0.442 488 I N -0.876 119.312 120.570 -0.637 0.000 2.756 488 I HA -0.120 4.046 4.170 -0.006 0.000 0.262 488 I C 2.149 177.793 176.117 -0.788 0.000 1.225 488 I CA 1.580 62.422 61.300 -0.763 0.000 1.472 488 I CB -0.517 36.796 38.000 -1.145 0.000 1.094 488 I HN 0.322 nan 8.210 nan 0.000 0.454 489 S N 2.154 117.581 115.700 -0.454 0.000 2.383 489 S HA -0.164 4.302 4.470 -0.006 0.000 0.229 489 S C 2.074 176.590 174.600 -0.140 0.000 1.030 489 S CA 0.784 58.906 58.200 -0.130 0.000 1.002 489 S CB -0.484 62.781 63.200 0.108 0.000 0.829 489 S HN 0.492 nan 8.310 nan 0.000 0.467 490 R N 1.144 121.528 120.500 -0.193 0.000 2.189 490 R HA 0.261 4.598 4.340 -0.006 0.000 0.223 490 R C 2.177 178.407 176.300 -0.116 0.000 1.092 490 R CA 0.817 56.848 56.100 -0.114 0.000 0.989 490 R CB -1.070 29.238 30.300 0.012 0.000 0.876 490 R HN 0.544 nan 8.270 nan 0.000 0.457 491 I N 0.001 120.432 120.570 -0.231 0.000 2.286 491 I HA -0.197 3.970 4.170 -0.006 0.000 0.245 491 I C 1.641 177.719 176.117 -0.066 0.000 1.104 491 I CA 1.011 62.193 61.300 -0.196 0.000 1.397 491 I CB -0.277 37.545 38.000 -0.298 0.000 1.072 491 I HN -0.073 nan 8.210 nan 0.000 0.417 492 F N 0.817 120.757 119.950 -0.016 0.000 2.216 492 F HA -0.134 4.390 4.527 -0.006 0.000 0.300 492 F C 2.242 178.016 175.800 -0.044 0.000 1.085 492 F CA 1.073 59.064 58.000 -0.016 0.000 1.326 492 F CB -0.998 37.974 39.000 -0.047 0.000 1.027 492 F HN -0.004 nan 8.300 nan 0.000 0.497 493 L N -0.886 120.386 121.223 0.083 0.000 2.395 493 L HA 0.122 4.459 4.340 -0.006 0.000 0.218 493 L C 1.877 178.689 176.870 -0.097 0.000 1.130 493 L CA 0.859 55.677 54.840 -0.037 0.000 0.826 493 L CB -0.926 41.071 42.059 -0.103 0.000 0.941 493 L HN 0.397 nan 8.230 nan 0.000 0.451 494 G N 0.223 108.991 108.800 -0.052 0.000 2.143 494 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.248 494 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.248 494 G C 0.781 175.572 174.900 -0.181 0.000 0.991 494 G CA 0.500 45.574 45.100 -0.044 0.000 0.689 494 G HN 0.329 nan 8.290 nan 0.000 0.522 495 V N -3.925 115.842 119.914 -0.245 0.000 3.650 495 V HA 0.475 4.592 4.120 -0.006 0.000 0.271 495 V C 0.713 176.462 176.094 -0.575 0.000 1.281 495 V CA 0.697 62.763 62.300 -0.390 0.000 1.120 495 V CB -0.054 31.529 31.823 -0.400 0.000 0.856 495 V HN 0.429 nan 8.190 nan 0.000 0.443 496 H N -1.384 117.533 119.070 -0.254 0.000 2.930 496 H HA 0.395 4.948 4.556 -0.006 0.000 0.371 496 H C -1.490 173.654 175.328 -0.307 0.000 1.169 496 H CA -1.143 54.764 56.048 -0.235 0.000 1.157 496 H CB 1.371 31.062 29.762 -0.118 0.000 1.789 496 H HN 0.369 nan 8.280 nan 0.000 0.547 497 W N 2.908 124.171 121.300 -0.061 0.000 2.161 497 W HA 0.193 4.849 4.660 -0.006 0.000 0.344 497 W C 2.019 178.277 176.519 -0.434 0.000 1.262 497 W CA -0.614 56.489 57.345 -0.403 0.000 1.270 497 W CB 1.007 29.875 29.460 -0.987 0.000 1.126 497 W HN 0.647 nan 8.180 nan 0.000 0.598 498 R N 0.810 121.212 120.500 -0.163 0.000 2.091 498 R HA -0.233 4.103 4.340 -0.006 0.000 0.238 498 R C 1.485 177.769 176.300 -0.026 0.000 1.136 498 R CA 2.044 58.097 56.100 -0.079 0.000 0.959 498 R CB -1.287 29.000 30.300 -0.022 0.000 0.856 498 R HN 0.631 nan 8.270 nan 0.000 0.437 499 F N 0.888 120.930 119.950 0.153 0.000 2.699 499 F HA 0.191 4.714 4.527 -0.006 0.000 0.298 499 F C 0.940 176.865 175.800 0.209 0.000 1.154 499 F CA -0.010 58.060 58.000 0.117 0.000 1.457 499 F CB -0.285 38.718 39.000 0.006 0.000 1.106 499 F HN -0.153 nan 8.300 nan 0.000 0.585 500 D N 1.175 121.683 120.400 0.180 0.000 2.234 500 D HA 0.022 4.658 4.640 -0.006 0.000 0.205 500 D C 2.245 178.495 176.300 -0.084 0.000 0.962 500 D CA 1.246 55.338 54.000 0.153 0.000 0.855 500 D CB -0.070 40.803 40.800 0.121 0.000 0.951 500 D HN 0.430 nan 8.370 nan 0.000 0.500 501 A N 0.249 123.029 122.820 -0.067 0.000 1.862 501 A HA 0.546 4.863 4.320 -0.006 0.000 0.211 501 A C 1.080 178.624 177.584 -0.068 0.000 1.220 501 A CA 1.284 53.247 52.037 -0.122 0.000 0.616 501 A CB 0.163 19.090 19.000 -0.122 0.000 0.878 501 A HN 0.238 nan 8.150 nan 0.000 0.453 502 A N -2.720 120.129 122.820 0.049 0.000 2.540 502 A HA 0.637 4.953 4.320 -0.006 0.000 0.291 502 A C -0.290 177.397 177.584 0.171 0.000 1.083 502 A CA -0.157 51.951 52.037 0.119 0.000 0.650 502 A CB -0.367 18.778 19.000 0.243 0.000 1.292 502 A HN 1.658 nan 8.150 nan 0.000 0.435 503 A N 0.143 123.072 122.820 0.181 0.000 2.524 503 A HA 0.517 4.833 4.320 -0.006 0.000 0.250 503 A C 1.483 179.114 177.584 0.079 0.000 1.078 503 A CA 0.703 52.825 52.037 0.142 0.000 0.761 503 A CB -0.354 18.723 19.000 0.128 0.000 1.012 503 A HN 2.353 nan 8.150 nan 0.000 0.500 504 A N 2.745 125.582 122.820 0.029 0.000 1.948 504 A HA -0.224 4.093 4.320 -0.006 0.000 0.220 504 A C 2.162 179.524 177.584 -0.370 0.000 1.177 504 A CA 2.002 53.911 52.037 -0.214 0.000 0.636 504 A CB -0.436 18.407 19.000 -0.262 0.000 0.815 504 A HN 0.952 nan 8.150 nan 0.000 0.449 505 R N -0.515 119.939 120.500 -0.077 0.000 2.120 505 R HA -0.154 4.182 4.340 -0.006 0.000 0.234 505 R C 0.796 177.109 176.300 0.022 0.000 1.123 505 R CA 1.738 57.885 56.100 0.078 0.000 0.975 505 R CB -0.200 30.200 30.300 0.166 0.000 0.866 505 R HN 0.460 nan 8.270 nan 0.000 0.446 506 D N -0.321 120.081 120.400 0.003 0.000 2.323 506 D HA -0.031 4.606 4.640 -0.006 0.000 0.209 506 D C 1.555 177.807 176.300 -0.080 0.000 0.973 506 D CA 0.983 54.960 54.000 -0.038 0.000 0.874 506 D CB 0.315 41.103 40.800 -0.020 0.000 0.930 506 D HN 0.552 nan 8.370 nan 0.000 0.521 507 I N -3.579 116.978 120.570 -0.021 0.000 4.471 507 I HA 0.200 4.367 4.170 -0.006 0.000 0.326 507 I C 0.322 176.482 176.117 0.073 0.000 1.300 507 I CA -0.160 61.189 61.300 0.081 0.000 1.237 507 I CB 0.405 38.597 38.000 0.320 0.000 1.195 507 I HN -0.279 nan 8.210 nan 0.000 0.427 508 L N 2.093 123.234 121.223 -0.135 0.000 2.352 508 L HA 0.500 4.837 4.340 -0.006 0.000 0.269 508 L C -0.234 176.642 176.870 0.010 0.000 1.034 508 L CA -1.095 53.623 54.840 -0.204 0.000 0.806 508 L CB 2.028 43.754 42.059 -0.556 0.000 1.244 508 L HN -0.045 nan 8.230 nan 0.000 0.447 509 I N 3.616 124.240 120.570 0.090 0.000 2.396 509 I HA 0.197 4.364 4.170 -0.006 0.000 0.289 509 I C -1.839 174.448 176.117 0.283 0.000 1.056 509 I CA -1.972 59.419 61.300 0.152 0.000 1.365 509 I CB 0.625 38.678 38.000 0.089 0.000 1.407 509 I HN 0.274 nan 8.210 nan 0.000 0.509 510 P HA 0.234 nan 4.420 nan 0.000 0.274 510 P C -0.297 176.985 177.300 -0.030 0.000 1.246 510 P CA -0.033 63.105 63.100 0.063 0.000 0.795 510 P CB 1.260 32.990 31.700 0.049 0.000 1.006 511 T N -4.324 110.150 114.554 -0.133 0.000 2.773 511 T HA 0.347 4.693 4.350 -0.006 0.000 0.278 511 T C 1.278 175.924 174.700 -0.090 0.000 1.011 511 T CA -0.067 61.982 62.100 -0.086 0.000 1.014 511 T CB 0.083 68.899 68.868 -0.087 0.000 1.293 511 T HN 0.427 nan 8.240 nan 0.000 0.554 512 T N -1.209 113.308 114.554 -0.062 0.000 3.035 512 T HA 0.122 4.469 4.350 -0.006 0.000 0.268 512 T C 0.776 175.438 174.700 -0.065 0.000 1.109 512 T CA 0.466 62.535 62.100 -0.052 0.000 1.119 512 T CB -0.760 68.088 68.868 -0.033 0.000 0.900 512 T HN 0.683 nan 8.240 nan 0.000 0.503 513 T N 2.863 117.366 114.554 -0.085 0.000 2.771 513 T HA 0.301 4.647 4.350 -0.006 0.000 0.291 513 T C -0.084 174.533 174.700 -0.138 0.000 0.954 513 T CA -0.769 61.279 62.100 -0.087 0.000 1.045 513 T CB 1.492 70.316 68.868 -0.073 0.000 0.917 513 T HN 0.168 nan 8.240 nan 0.000 0.484 514 K N 2.604 122.941 120.400 -0.105 0.000 2.448 514 K HA -0.029 4.288 4.320 -0.006 0.000 0.278 514 K C 0.127 176.643 176.600 -0.140 0.000 1.009 514 K CA 0.253 56.468 56.287 -0.119 0.000 0.995 514 K CB 0.254 32.717 32.500 -0.061 0.000 0.917 514 K HN 0.678 nan 8.250 nan 0.000 0.481 515 D N 0.478 120.753 120.400 -0.208 0.000 2.978 515 D HA -0.165 4.471 4.640 -0.006 0.000 0.205 515 D C -0.550 175.644 176.300 -0.177 0.000 1.093 515 D CA 0.789 54.716 54.000 -0.121 0.000 1.006 515 D CB -0.967 39.849 40.800 0.027 0.000 1.116 515 D HN 0.196 nan 8.370 nan 0.000 0.419 516 V N 1.388 121.093 119.914 -0.349 0.000 2.384 516 V HA 0.382 4.498 4.120 -0.006 0.000 0.287 516 V C 0.060 175.909 176.094 -0.409 0.000 1.020 516 V CA -0.680 61.498 62.300 -0.204 0.000 0.850 516 V CB 1.088 32.851 31.823 -0.100 0.000 0.987 516 V HN -0.043 nan 8.190 nan 0.000 0.436 517 Y N 2.077 122.376 120.300 -0.002 0.000 2.488 517 Y HA 0.700 5.247 4.550 -0.006 0.000 0.325 517 Y C 0.823 176.707 175.900 -0.027 0.000 1.204 517 Y CA -0.629 57.459 58.100 -0.019 0.000 1.229 517 Y CB 1.067 39.505 38.460 -0.036 0.000 1.274 517 Y HN 0.690 nan 8.280 nan 0.000 0.493 518 A N 1.259 124.150 122.820 0.119 0.000 2.498 518 A HA 0.510 4.827 4.320 -0.006 0.000 0.239 518 A C -0.379 177.227 177.584 0.038 0.000 1.068 518 A CA -0.163 51.908 52.037 0.057 0.000 0.766 518 A CB -0.429 18.603 19.000 0.053 0.000 1.003 518 A HN 0.777 nan 8.150 nan 0.000 0.497 519 V N 0.240 120.172 119.914 0.030 0.000 3.040 519 V HA 0.716 4.832 4.120 -0.006 0.000 0.312 519 V C -0.386 175.729 176.094 0.035 0.000 1.115 519 V CA -0.721 61.597 62.300 0.029 0.000 0.998 519 V CB 1.814 33.654 31.823 0.028 0.000 1.042 519 V HN 0.973 nan 8.190 nan 0.000 0.433 520 D N 1.962 122.389 120.400 0.044 0.000 2.425 520 D HA 0.143 4.780 4.640 -0.006 0.000 0.274 520 D C 1.049 177.370 176.300 0.035 0.000 1.242 520 D CA 0.199 54.225 54.000 0.044 0.000 1.060 520 D CB 0.008 40.842 40.800 0.056 0.000 1.112 520 D HN 0.639 nan 8.370 nan 0.000 0.561 521 N N -0.247 118.472 118.700 0.032 0.000 2.272 521 N HA -0.222 4.514 4.740 -0.006 0.000 0.185 521 N C 0.471 175.996 175.510 0.026 0.000 1.014 521 N CA 1.378 54.443 53.050 0.025 0.000 0.870 521 N CB -1.003 37.497 38.487 0.023 0.000 0.975 521 N HN 0.548 nan 8.380 nan 0.000 0.433 522 N N -1.248 117.471 118.700 0.032 0.000 2.280 522 N HA 0.239 4.975 4.740 -0.006 0.000 0.192 522 N C 0.625 176.157 175.510 0.036 0.000 1.109 522 N CA 0.378 53.448 53.050 0.033 0.000 0.855 522 N CB 0.541 39.050 38.487 0.036 0.000 0.974 522 N HN 0.430 nan 8.380 nan 0.000 0.482 523 G N 0.077 108.898 108.800 0.036 0.000 2.175 523 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.244 523 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.244 523 G C 0.137 175.065 174.900 0.048 0.000 0.982 523 G CA -0.019 45.103 45.100 0.036 0.000 0.641 523 G HN 0.501 nan 8.290 nan 0.000 0.527 524 A N 0.543 123.399 122.820 0.061 0.000 2.363 524 A HA 0.699 5.016 4.320 -0.006 0.000 0.270 524 A C 0.821 178.449 177.584 0.074 0.000 1.121 524 A CA 0.808 52.898 52.037 0.088 0.000 0.800 524 A CB 0.381 19.445 19.000 0.108 0.000 1.052 524 A HN 0.755 nan 8.150 nan 0.000 0.493 525 T N 2.050 116.639 114.554 0.058 0.000 2.902 525 T HA 0.315 4.662 4.350 -0.006 0.000 0.301 525 T C 0.251 174.880 174.700 -0.117 0.000 1.012 525 T CA 0.235 62.287 62.100 -0.080 0.000 1.151 525 T CB 0.119 68.856 68.868 -0.218 0.000 0.946 525 T HN 0.418 nan 8.240 nan 0.000 0.542 526 V N 5.072 124.904 119.914 -0.137 0.000 2.427 526 V HA 0.476 4.592 4.120 -0.006 0.000 0.286 526 V C -0.247 175.760 176.094 -0.145 0.000 1.034 526 V CA -0.748 61.544 62.300 -0.014 0.000 0.893 526 V CB 0.613 32.467 31.823 0.052 0.000 0.982 526 V HN 0.673 nan 8.190 nan 0.000 0.452 527 F N 1.571 121.621 119.950 0.167 0.000 2.440 527 F HA 0.499 5.023 4.527 -0.006 0.000 0.328 527 F C 0.777 176.633 175.800 0.095 0.000 1.070 527 F CA -0.687 57.416 58.000 0.173 0.000 1.011 527 F CB 0.948 40.152 39.000 0.339 0.000 1.226 527 F HN 0.414 nan 8.300 nan 0.000 0.491 528 Q N 0.937 120.859 119.800 0.204 0.000 2.417 528 Q HA 0.144 4.480 4.340 -0.006 0.000 0.241 528 Q C -0.531 175.457 176.000 -0.021 0.000 1.008 528 Q CA -0.613 55.219 55.803 0.048 0.000 0.901 528 Q CB 0.462 29.179 28.738 -0.035 0.000 1.259 528 Q HN 0.449 nan 8.270 nan 0.000 0.489 529 N N 0.463 119.148 118.700 -0.025 0.000 2.513 529 N HA -0.034 4.702 4.740 -0.006 0.000 0.268 529 N C 0.934 176.360 175.510 -0.141 0.000 1.180 529 N CA 0.027 53.053 53.050 -0.040 0.000 0.948 529 N CB 1.151 39.637 38.487 -0.001 0.000 1.083 529 N HN 0.350 nan 8.380 nan 0.000 0.455 530 V N 2.315 122.125 119.914 -0.173 0.000 2.380 530 V HA -0.299 3.817 4.120 -0.006 0.000 0.251 530 V C 2.218 178.332 176.094 0.034 0.000 1.063 530 V CA 2.185 64.371 62.300 -0.191 0.000 1.055 530 V CB -0.681 31.118 31.823 -0.040 0.000 0.657 530 V HN 0.792 nan 8.190 nan 0.000 0.455 531 E N 0.052 120.265 120.200 0.022 0.000 2.265 531 E HA -0.248 4.099 4.350 -0.006 0.000 0.196 531 E C 1.229 177.824 176.600 -0.008 0.000 0.996 531 E CA 1.656 58.062 56.400 0.012 0.000 0.832 531 E CB -0.278 29.419 29.700 -0.005 0.000 0.756 531 E HN 0.608 nan 8.360 nan 0.000 0.491 532 D N 0.638 121.028 120.400 -0.016 0.000 2.367 532 D HA 0.152 4.788 4.640 -0.006 0.000 0.207 532 D C 0.566 176.848 176.300 -0.031 0.000 1.034 532 D CA 0.009 53.994 54.000 -0.025 0.000 0.861 532 D CB 0.340 41.123 40.800 -0.028 0.000 0.943 532 D HN 0.230 nan 8.370 nan 0.000 0.515 533 I N 2.416 122.963 120.570 -0.039 0.000 2.598 533 I HA -0.010 4.157 4.170 -0.006 0.000 0.284 533 I C 0.324 176.435 176.117 -0.011 0.000 1.140 533 I CA 0.419 61.635 61.300 -0.140 0.000 1.420 533 I CB 0.321 38.078 38.000 -0.405 0.000 1.387 533 I HN -0.375 nan 8.210 nan 0.000 0.553 534 R N 6.168 126.567 120.500 -0.168 0.000 2.538 534 R HA 0.272 4.608 4.340 -0.006 0.000 0.292 534 R C -1.420 174.768 176.300 -0.186 0.000 1.008 534 R CA -0.920 55.155 56.100 -0.042 0.000 0.896 534 R CB 1.218 31.529 30.300 0.019 0.000 1.187 534 R HN 0.399 nan 8.270 nan 0.000 0.440 535 Y N 1.621 122.033 120.300 0.185 0.000 2.636 535 Y HA 0.073 4.620 4.550 -0.006 0.000 0.334 535 Y C 1.667 177.624 175.900 0.095 0.000 1.286 535 Y CA -0.102 58.059 58.100 0.101 0.000 1.688 535 Y CB 0.220 38.719 38.460 0.064 0.000 1.662 535 Y HN 0.562 nan 8.280 nan 0.000 0.465 536 T N -4.367 110.276 114.554 0.147 0.000 2.990 536 T HA 0.059 4.406 4.350 -0.006 0.000 0.250 536 T C 0.702 175.459 174.700 0.095 0.000 1.041 536 T CA -0.102 62.065 62.100 0.112 0.000 1.010 536 T CB -0.045 68.866 68.868 0.073 0.000 1.003 536 T HN 0.257 nan 8.240 nan 0.000 0.499 537 T N 3.623 118.237 114.554 0.099 0.000 2.769 537 T HA 0.379 4.725 4.350 -0.006 0.000 0.293 537 T C 0.048 174.805 174.700 0.095 0.000 0.931 537 T CA -0.173 61.979 62.100 0.087 0.000 1.139 537 T CB 0.529 69.450 68.868 0.087 0.000 0.881 537 T HN 0.323 nan 8.240 nan 0.000 0.532 538 R N 1.381 121.926 120.500 0.077 0.000 2.828 538 R HA 0.782 5.119 4.340 -0.006 0.000 0.264 538 R C 0.464 176.810 176.300 0.076 0.000 1.022 538 R CA -0.891 55.259 56.100 0.084 0.000 1.021 538 R CB 1.748 32.083 30.300 0.058 0.000 1.163 538 R HN 0.726 nan 8.270 nan 0.000 0.494 539 G N -0.457 108.408 108.800 0.109 0.000 2.798 539 G HA2 0.442 4.399 3.960 -0.006 0.000 0.286 539 G HA3 0.442 4.399 3.960 -0.006 0.000 0.286 539 G C -0.836 174.162 174.900 0.164 0.000 1.389 539 G CA -0.590 44.562 45.100 0.086 0.000 0.894 539 G HN 0.539 nan 8.290 nan 0.000 0.488 540 T N -1.860 112.760 114.554 0.111 0.000 2.881 540 T HA 0.737 5.084 4.350 -0.006 0.000 0.278 540 T C -0.079 174.690 174.700 0.115 0.000 0.982 540 T CA -0.641 61.556 62.100 0.162 0.000 0.989 540 T CB 1.731 70.643 68.868 0.072 0.000 1.058 540 T HN 0.494 nan 8.240 nan 0.000 0.529 541 R N 0.186 120.747 120.500 0.102 0.000 2.621 541 R HA 0.290 4.626 4.340 -0.006 0.000 0.292 541 R C 1.065 177.346 176.300 -0.032 0.000 0.969 541 R CA -0.690 55.371 56.100 -0.065 0.000 0.887 541 R CB 2.003 32.057 30.300 -0.410 0.000 1.180 541 R HN 0.987 nan 8.270 nan 0.000 0.450 542 E N 1.646 121.823 120.200 -0.037 0.000 2.072 542 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 542 E C 0.668 177.242 176.600 -0.043 0.000 0.985 542 E CA 1.880 58.262 56.400 -0.031 0.000 0.801 542 E CB 0.294 29.979 29.700 -0.024 0.000 0.750 542 E HN 0.626 nan 8.360 nan 0.000 0.452 543 D N -0.348 120.005 120.400 -0.078 0.000 2.348 543 D HA -0.006 4.630 4.640 -0.006 0.000 0.211 543 D C 0.032 176.259 176.300 -0.122 0.000 0.998 543 D CA 0.347 54.289 54.000 -0.097 0.000 0.873 543 D CB 0.089 40.819 40.800 -0.117 0.000 0.925 543 D HN 0.168 nan 8.370 nan 0.000 0.524 544 E N 0.073 120.198 120.200 -0.126 0.000 2.367 544 E HA 0.252 4.598 4.350 -0.006 0.000 0.273 544 E C -0.680 176.002 176.600 0.136 0.000 0.903 544 E CA -0.853 55.516 56.400 -0.052 0.000 0.764 544 E CB 2.002 31.588 29.700 -0.190 0.000 1.252 544 E HN -0.042 nan 8.360 nan 0.000 0.446 545 E N 0.706 120.986 120.200 0.134 0.000 2.343 545 E HA 0.490 4.836 4.350 -0.006 0.000 0.269 545 E C 0.408 177.071 176.600 0.104 0.000 1.047 545 E CA 0.156 56.621 56.400 0.108 0.000 0.874 545 E CB 1.425 31.145 29.700 0.033 0.000 1.033 545 E HN 0.783 nan 8.360 nan 0.000 0.409 546 G N 0.979 109.796 108.800 0.029 0.000 2.566 546 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.599 546 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.599 546 G C -1.057 173.731 174.900 -0.186 0.000 1.292 546 G CA -0.848 44.161 45.100 -0.151 0.000 0.922 546 G HN 0.349 nan 8.290 nan 0.000 0.514 547 L N -0.289 120.727 121.223 -0.344 0.000 2.317 547 L HA 0.799 5.136 4.340 -0.006 0.000 0.281 547 L C -0.349 176.246 176.870 -0.458 0.000 1.024 547 L CA -0.718 54.002 54.840 -0.200 0.000 0.810 547 L CB 1.378 43.385 42.059 -0.088 0.000 1.240 547 L HN 0.452 nan 8.230 nan 0.000 0.427 548 F N 2.086 122.069 119.950 0.054 0.000 2.593 548 F HA 0.571 5.095 4.527 -0.006 0.000 0.320 548 F C -2.086 173.766 175.800 0.086 0.000 1.060 548 F CA -2.380 55.672 58.000 0.086 0.000 0.940 548 F CB 1.329 40.405 39.000 0.126 0.000 1.268 548 F HN 0.258 nan 8.300 nan 0.000 0.475 549 P HA 0.208 nan 4.420 nan 0.000 0.270 549 P C -0.745 176.665 177.300 0.183 0.000 1.223 549 P CA 0.207 63.414 63.100 0.179 0.000 0.785 549 P CB 1.166 32.946 31.700 0.134 0.000 0.923 550 I N 0.740 121.399 120.570 0.148 0.000 2.406 550 I HA 0.553 4.720 4.170 -0.006 0.000 0.290 550 I C 0.760 176.954 176.117 0.129 0.000 0.999 550 I CA -0.113 61.294 61.300 0.177 0.000 1.124 550 I CB 1.191 39.284 38.000 0.155 0.000 1.289 550 I HN 0.664 nan 8.210 nan 0.000 0.441 551 G N 3.777 112.626 108.800 0.082 0.000 2.746 551 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.685 551 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.685 551 G C 0.581 175.362 174.900 -0.199 0.000 1.350 551 G CA -0.343 44.718 45.100 -0.066 0.000 0.837 551 G HN 0.943 nan 8.290 nan 0.000 0.564 552 G N -1.038 107.612 108.800 -0.249 0.000 2.408 552 G HA2 0.128 4.085 3.960 -0.006 0.000 0.217 552 G HA3 0.128 4.085 3.960 -0.006 0.000 0.217 552 G C 1.963 176.705 174.900 -0.263 0.000 1.150 552 G CA 2.271 47.214 45.100 -0.261 0.000 0.776 552 G HN 1.408 nan 8.290 nan 0.000 0.542 553 V N 2.141 121.864 119.914 -0.318 0.000 2.252 553 V HA -0.149 3.967 4.120 -0.006 0.000 0.249 553 V C 0.433 176.264 176.094 -0.438 0.000 1.056 553 V CA 2.453 64.472 62.300 -0.469 0.000 1.022 553 V CB -1.207 30.146 31.823 -0.782 0.000 0.641 553 V HN 0.299 nan 8.190 nan 0.000 0.445 554 P HA -0.144 nan 4.420 nan 0.000 0.216 554 P C 1.894 179.130 177.300 -0.106 0.000 1.150 554 P CA 1.136 64.135 63.100 -0.168 0.000 0.837 554 P CB -0.075 31.604 31.700 -0.033 0.000 0.786 555 L N -0.132 121.020 121.223 -0.120 0.000 2.012 555 L HA -0.062 4.275 4.340 -0.006 0.000 0.210 555 L C 2.291 179.063 176.870 -0.163 0.000 1.073 555 L CA 2.503 57.277 54.840 -0.110 0.000 0.748 555 L CB -1.658 40.330 42.059 -0.119 0.000 0.891 555 L HN -0.039 nan 8.230 nan 0.000 0.431 556 G N -0.329 108.360 108.800 -0.185 0.000 2.421 556 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.216 556 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.216 556 G C 1.653 176.467 174.900 -0.145 0.000 1.171 556 G CA 1.151 46.142 45.100 -0.180 0.000 0.775 556 G HN 0.481 nan 8.290 nan 0.000 0.543 557 I N 0.662 121.155 120.570 -0.128 0.000 2.151 557 I HA -0.213 3.954 4.170 -0.006 0.000 0.243 557 I C 2.808 178.913 176.117 -0.020 0.000 1.080 557 I CA 1.510 62.782 61.300 -0.048 0.000 1.339 557 I CB -0.302 37.694 38.000 -0.007 0.000 1.039 557 I HN 0.289 nan 8.210 nan 0.000 0.409 558 E N 0.737 120.918 120.200 -0.032 0.000 2.110 558 E HA -0.201 4.145 4.350 -0.006 0.000 0.193 558 E C 2.295 178.857 176.600 -0.063 0.000 0.988 558 E CA 1.245 57.647 56.400 0.003 0.000 0.804 558 E CB -0.097 29.639 29.700 0.060 0.000 0.745 558 E HN 0.533 nan 8.360 nan 0.000 0.458 559 I N 1.216 121.646 120.570 -0.234 0.000 2.202 559 I HA -0.258 3.908 4.170 -0.006 0.000 0.242 559 I C 2.613 178.678 176.117 -0.087 0.000 1.091 559 I CA 0.950 62.057 61.300 -0.321 0.000 1.368 559 I CB -0.332 37.449 38.000 -0.365 0.000 1.058 559 I HN 0.065 nan 8.210 nan 0.000 0.410 560 A N 0.560 123.349 122.820 -0.051 0.000 1.877 560 A HA -0.248 4.068 4.320 -0.006 0.000 0.216 560 A C 1.992 179.627 177.584 0.085 0.000 1.186 560 A CA 2.108 54.153 52.037 0.012 0.000 0.620 560 A CB -0.654 18.337 19.000 -0.015 0.000 0.822 560 A HN 0.340 nan 8.150 nan 0.000 0.443 561 D N -0.709 119.735 120.400 0.072 0.000 2.104 561 D HA -0.178 4.459 4.640 -0.006 0.000 0.194 561 D C 1.910 178.308 176.300 0.163 0.000 0.994 561 D CA 1.584 55.656 54.000 0.120 0.000 0.830 561 D CB -0.385 40.471 40.800 0.093 0.000 0.959 561 D HN 0.742 nan 8.370 nan 0.000 0.452 562 E N 0.352 120.628 120.200 0.128 0.000 2.051 562 E HA -0.160 4.187 4.350 -0.006 0.000 0.192 562 E C 2.360 179.045 176.600 0.141 0.000 0.991 562 E CA 0.750 57.232 56.400 0.137 0.000 0.799 562 E CB -0.115 29.684 29.700 0.165 0.000 0.748 562 E HN 0.229 nan 8.360 nan 0.000 0.449 563 I N 0.255 120.909 120.570 0.141 0.000 2.163 563 I HA -0.254 3.913 4.170 -0.006 0.000 0.243 563 I C 2.362 178.567 176.117 0.147 0.000 1.085 563 I CA 1.156 62.542 61.300 0.144 0.000 1.347 563 I CB -0.377 37.704 38.000 0.134 0.000 1.044 563 I HN 0.197 nan 8.210 nan 0.000 0.408 564 F N 2.281 122.256 119.950 0.041 0.000 2.102 564 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 564 F C 2.385 178.210 175.800 0.042 0.000 1.105 564 F CA 1.778 59.800 58.000 0.037 0.000 1.239 564 F CB -0.385 38.640 39.000 0.043 0.000 0.991 564 F HN 0.074 nan 8.300 nan 0.000 0.474 565 N N 0.653 119.495 118.700 0.237 0.000 2.137 565 N HA -0.215 4.522 4.740 -0.006 0.000 0.190 565 N C 1.153 176.673 175.510 0.017 0.000 1.017 565 N CA 1.481 54.609 53.050 0.130 0.000 0.859 565 N CB -0.756 37.817 38.487 0.144 0.000 1.002 565 N HN 0.457 nan 8.380 nan 0.000 0.428 566 N N 0.136 118.850 118.700 0.022 0.000 2.398 566 N HA 0.033 4.769 4.740 -0.006 0.000 0.188 566 N C 0.550 176.043 175.510 -0.029 0.000 1.122 566 N CA 0.504 53.558 53.050 0.007 0.000 0.866 566 N CB 0.437 38.949 38.487 0.040 0.000 0.970 566 N HN 0.250 nan 8.380 nan 0.000 0.462 567 G N 1.718 110.452 108.800 -0.110 0.000 2.221 567 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.265 567 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.265 567 G C 0.142 175.004 174.900 -0.063 0.000 1.041 567 G CA 0.385 45.395 45.100 -0.149 0.000 0.807 567 G HN 0.418 nan 8.290 nan 0.000 0.502 568 L N -1.792 119.427 121.223 -0.007 0.000 3.546 568 L HA -0.097 4.239 4.340 -0.006 0.000 0.668 568 L C 0.394 177.388 176.870 0.207 0.000 1.139 568 L CA 1.963 56.870 54.840 0.111 0.000 1.122 568 L CB -1.094 40.973 42.059 0.014 0.000 1.545 568 L HN 1.140 nan 8.230 nan 0.000 0.851 569 K N 3.192 123.676 120.400 0.140 0.000 2.385 569 K HA 0.959 5.275 4.320 -0.006 0.000 0.248 569 K C -2.806 173.717 176.600 -0.128 0.000 0.955 569 K CA -2.238 54.006 56.287 -0.071 0.000 0.816 569 K CB 1.459 33.922 32.500 -0.061 0.000 1.250 569 K HN 0.052 nan 8.250 nan 0.000 0.434 570 P HA -0.013 nan 4.420 nan 0.000 0.267 570 P C -0.703 176.596 177.300 -0.002 0.000 1.200 570 P CA -0.100 62.817 63.100 -0.305 0.000 0.772 570 P CB 0.422 31.878 31.700 -0.406 0.000 0.855 571 T N 5.042 119.692 114.554 0.160 0.000 2.902 571 T HA 0.127 4.473 4.350 -0.006 0.000 0.301 571 T C -2.110 172.625 174.700 0.059 0.000 1.012 571 T CA -0.602 61.585 62.100 0.145 0.000 1.151 571 T CB -0.523 68.473 68.868 0.213 0.000 0.946 571 T HN 0.285 nan 8.240 nan 0.000 0.542 572 P HA 0.084 nan 4.420 nan 0.000 0.261 572 P C -1.867 175.420 177.300 -0.022 0.000 1.183 572 P CA -1.128 61.944 63.100 -0.046 0.000 0.761 572 P CB 0.235 31.920 31.700 -0.024 0.000 0.785 573 P HA -0.219 nan 4.420 nan 0.000 0.216 573 P C 0.982 178.288 177.300 0.011 0.000 1.150 573 P CA 1.524 64.620 63.100 -0.007 0.000 0.843 573 P CB -0.037 31.614 31.700 -0.081 0.000 0.787 574 E N -0.308 119.884 120.200 -0.013 0.000 2.204 574 E HA -0.144 4.203 4.350 -0.006 0.000 0.195 574 E C 1.768 178.382 176.600 0.022 0.000 0.990 574 E CA 0.966 57.367 56.400 0.001 0.000 0.821 574 E CB -0.930 28.765 29.700 -0.009 0.000 0.750 574 E HN 0.468 nan 8.360 nan 0.000 0.477 575 I N -1.971 118.620 120.570 0.034 0.000 3.875 575 I HA 0.121 4.288 4.170 -0.006 0.000 0.329 575 I C 0.105 176.265 176.117 0.071 0.000 1.295 575 I CA -0.409 60.924 61.300 0.056 0.000 1.129 575 I CB 0.202 38.241 38.000 0.064 0.000 1.008 575 I HN -0.176 nan 8.210 nan 0.000 0.413 576 Q N 2.689 122.527 119.800 0.063 0.000 2.354 576 Q HA 0.405 4.742 4.340 -0.006 0.000 0.244 576 Q C -1.900 174.124 176.000 0.041 0.000 0.969 576 Q CA -1.304 54.536 55.803 0.062 0.000 0.885 576 Q CB 0.424 29.204 28.738 0.070 0.000 1.241 576 Q HN 0.198 nan 8.270 nan 0.000 0.461 577 P HA 0.000 nan 4.420 nan 0.000 0.216 577 P CA 0.000 63.106 63.100 0.010 0.000 0.800 577 P CB 0.000 31.689 31.700 -0.019 0.000 0.726