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 1mx0_1_C DATA FIRST_RESID 4 DATA SEQUENCE KEKFTSLSPA EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL DATA SEQUENCE PNIKITIDLI DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ DATA SEQUENCE TRGXYGLGVK AAVLYSQXHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP DATA SEQUENCE IIVERGSVEN TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF DATA SEQUENCE IFKDPEGNVT YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT DATA SEQUENCE IKEFLVNEFQ SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKY DATA SEQUENCE EDFRSPSADS LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE DATA SEQUENCE AGVAFGGSIP VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE DATA SEQUENCE SDQYQXVVXV HLCSTKIPYK SAGKESIAEV EDIEKEIKNA LXEVARKLKQ DATA SEQUENCE YLSEKRKEQE AKKKLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.580 176.600 -0.033 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 4 K CB 0.000 32.510 32.500 0.017 0.000 1.064 5 E N 2.445 122.614 120.200 -0.051 0.000 2.417 5 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 5 E C -0.846 175.648 176.600 -0.176 0.000 1.000 5 E CA 0.563 56.857 56.400 -0.178 0.000 0.919 5 E CB 0.499 30.047 29.700 -0.254 0.000 0.955 5 E HN 0.245 nan 8.360 nan 0.000 0.455 6 K N 2.975 123.233 120.400 -0.237 0.000 2.274 6 K HA 0.353 4.673 4.320 -0.000 0.000 0.262 6 K C -0.550 175.921 176.600 -0.215 0.000 0.961 6 K CA -0.480 55.740 56.287 -0.111 0.000 0.833 6 K CB 0.949 33.420 32.500 -0.048 0.000 1.102 6 K HN 0.252 nan 8.250 nan 0.000 0.436 7 F N 1.437 121.386 119.950 -0.001 0.000 2.408 7 F HA 0.313 4.840 4.527 -0.000 0.000 0.344 7 F C 1.015 176.813 175.800 -0.002 0.000 1.112 7 F CA -0.256 57.743 58.000 -0.002 0.000 1.096 7 F CB 1.759 40.757 39.000 -0.004 0.000 1.129 7 F HN 0.465 nan 8.300 nan 0.000 0.486 8 T N -0.735 113.900 114.554 0.135 0.000 2.883 8 T HA 0.708 5.058 4.350 -0.000 0.000 0.301 8 T C -0.607 174.134 174.700 0.069 0.000 1.158 8 T CA -0.847 61.303 62.100 0.083 0.000 1.007 8 T CB 1.575 70.467 68.868 0.041 0.000 1.186 8 T HN 0.630 nan 8.240 nan 0.000 0.499 9 S N 1.247 116.976 115.700 0.048 0.000 2.664 9 S HA 0.860 5.330 4.470 -0.000 0.000 0.304 9 S C -0.739 173.876 174.600 0.024 0.000 1.099 9 S CA -0.996 57.223 58.200 0.032 0.000 1.003 9 S CB 1.017 64.230 63.200 0.022 0.000 1.092 9 S HN 0.824 nan 8.310 nan 0.000 0.525 10 L N 1.814 123.045 121.223 0.014 0.000 2.354 10 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 10 L C 0.385 177.266 176.870 0.017 0.000 1.005 10 L CA -0.879 53.977 54.840 0.026 0.000 0.819 10 L CB 2.423 44.511 42.059 0.049 0.000 1.311 10 L HN 0.995 nan 8.230 nan 0.000 0.423 11 S N 0.887 116.610 115.700 0.038 0.000 2.632 11 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 11 S C -2.032 172.613 174.600 0.075 0.000 1.260 11 S CA -1.095 57.132 58.200 0.046 0.000 1.010 11 S CB 1.432 64.665 63.200 0.054 0.000 0.965 11 S HN 0.411 nan 8.310 nan 0.000 0.534 12 P HA -0.020 nan 4.420 nan 0.000 0.218 12 P C 1.375 178.841 177.300 0.276 0.000 1.148 12 P CA 1.719 64.917 63.100 0.163 0.000 0.822 12 P CB -0.197 31.616 31.700 0.188 0.000 0.784 13 A N -0.180 122.762 122.820 0.204 0.000 1.929 13 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 13 A C 2.159 179.840 177.584 0.162 0.000 1.176 13 A CA 1.379 53.535 52.037 0.197 0.000 0.628 13 A CB -1.059 18.012 19.000 0.118 0.000 0.816 13 A HN 0.145 nan 8.150 nan 0.000 0.444 14 E N -1.261 119.012 120.200 0.122 0.000 2.077 14 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 14 E C 1.702 178.357 176.600 0.091 0.000 0.989 14 E CA 1.219 57.671 56.400 0.087 0.000 0.800 14 E CB -0.267 29.475 29.700 0.070 0.000 0.746 14 E HN 0.661 nan 8.360 nan 0.000 0.452 15 F N 0.654 120.555 119.950 -0.082 0.000 2.069 15 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 15 F C 1.751 177.413 175.800 -0.230 0.000 1.113 15 F CA 1.491 59.361 58.000 -0.217 0.000 1.214 15 F CB -0.355 38.408 39.000 -0.395 0.000 0.978 15 F HN -0.059 nan 8.300 nan 0.000 0.474 16 F N 0.801 120.717 119.950 -0.056 0.000 2.325 16 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 16 F C 2.307 178.022 175.800 -0.141 0.000 1.090 16 F CA 1.400 59.293 58.000 -0.177 0.000 1.392 16 F CB -0.874 38.104 39.000 -0.036 0.000 1.053 16 F HN 0.031 nan 8.300 nan 0.000 0.521 17 K N 0.962 121.401 120.400 0.066 0.000 2.155 17 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 17 K C 1.858 178.444 176.600 -0.023 0.000 1.052 17 K CA 1.373 57.672 56.287 0.020 0.000 0.948 17 K CB -0.239 32.272 32.500 0.019 0.000 0.728 17 K HN 0.105 nan 8.250 nan 0.000 0.448 18 R N 0.053 120.509 120.500 -0.072 0.000 2.119 18 R HA 0.118 4.458 4.340 -0.000 0.000 0.222 18 R C 0.127 176.353 176.300 -0.123 0.000 1.088 18 R CA 1.030 57.077 56.100 -0.089 0.000 0.984 18 R CB 0.003 30.247 30.300 -0.093 0.000 0.884 18 R HN 0.207 nan 8.270 nan 0.000 0.447 19 N N 0.511 119.080 118.700 -0.218 0.000 2.757 19 N HA 0.131 4.871 4.740 -0.000 0.000 0.296 19 N C -2.339 173.119 175.510 -0.088 0.000 1.874 19 N CA -1.046 51.874 53.050 -0.218 0.000 0.885 19 N CB 1.447 39.659 38.487 -0.458 0.000 1.242 19 N HN 0.004 nan 8.380 nan 0.000 0.488 20 P HA -0.099 nan 4.420 nan 0.000 0.222 20 P C 0.787 178.154 177.300 0.112 0.000 1.147 20 P CA 1.226 64.380 63.100 0.090 0.000 0.790 20 P CB 0.537 32.322 31.700 0.142 0.000 0.780 21 E N -0.094 120.139 120.200 0.056 0.000 2.118 21 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 21 E C 1.835 178.454 176.600 0.031 0.000 0.992 21 E CA 0.742 57.158 56.400 0.027 0.000 0.804 21 E CB -1.336 28.363 29.700 -0.000 0.000 0.741 21 E HN 0.122 nan 8.360 nan 0.000 0.458 22 L N 0.075 121.326 121.223 0.046 0.000 2.261 22 L HA -0.071 4.269 4.340 -0.000 0.000 0.216 22 L C 1.853 178.801 176.870 0.130 0.000 1.114 22 L CA 1.648 56.544 54.840 0.093 0.000 0.777 22 L CB -0.871 41.250 42.059 0.103 0.000 0.910 22 L HN 0.192 nan 8.230 nan 0.000 0.440 23 A N -2.089 120.813 122.820 0.137 0.000 2.348 23 A HA 0.532 4.852 4.320 -0.000 0.000 0.224 23 A C 1.503 179.157 177.584 0.116 0.000 1.227 23 A CA 0.528 52.613 52.037 0.081 0.000 0.885 23 A CB -0.158 18.836 19.000 -0.009 0.000 0.933 23 A HN 0.469 nan 8.150 nan 0.000 0.506 24 G N -1.510 107.301 108.800 0.017 0.000 2.131 24 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.201 24 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.201 24 G C -0.077 174.528 174.900 -0.492 0.000 1.000 24 G CA 0.056 45.010 45.100 -0.244 0.000 0.680 24 G HN 0.464 nan 8.290 nan 0.000 0.514 25 F N 0.604 120.406 119.950 -0.247 0.000 2.597 25 F HA 0.330 4.857 4.527 -0.000 0.000 0.336 25 F C -0.669 174.979 175.800 -0.254 0.000 1.432 25 F CA -1.406 56.361 58.000 -0.387 0.000 1.120 25 F CB 1.377 40.015 39.000 -0.603 0.000 1.253 25 F HN 0.025 nan 8.300 nan 0.000 0.546 26 P HA -0.042 nan 4.420 nan 0.000 0.224 26 P C -0.516 176.785 177.300 0.002 0.000 1.157 26 P CA 1.096 64.181 63.100 -0.026 0.000 0.799 26 P CB 0.342 32.001 31.700 -0.068 0.000 0.809 27 N N -2.983 115.690 118.700 -0.044 0.000 2.708 27 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 27 N C -2.779 172.737 175.510 0.010 0.000 1.373 27 N CA -2.032 51.024 53.050 0.011 0.000 0.843 27 N CB 0.268 38.751 38.487 -0.007 0.000 1.503 27 N HN -0.397 nan 8.380 nan 0.000 0.504 28 P HA -0.096 nan 4.420 nan 0.000 0.215 28 P C 1.036 178.364 177.300 0.046 0.000 1.153 28 P CA 2.255 65.434 63.100 0.133 0.000 0.853 28 P CB -0.060 31.720 31.700 0.133 0.000 0.788 29 A N -0.298 122.527 122.820 0.008 0.000 1.877 29 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 29 A C 2.427 179.980 177.584 -0.052 0.000 1.186 29 A CA 1.526 53.553 52.037 -0.016 0.000 0.620 29 A CB -1.091 17.897 19.000 -0.020 0.000 0.822 29 A HN -0.069 nan 8.150 nan 0.000 0.443 30 R N -0.041 120.379 120.500 -0.134 0.000 2.096 30 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 30 R C 2.271 178.356 176.300 -0.357 0.000 1.127 30 R CA 1.572 57.490 56.100 -0.304 0.000 0.968 30 R CB -1.237 28.811 30.300 -0.419 0.000 0.861 30 R HN 0.483 nan 8.270 nan 0.000 0.440 31 A N 0.388 122.999 122.820 -0.348 0.000 1.930 31 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 31 A C 2.114 179.588 177.584 -0.184 0.000 1.175 31 A CA 1.056 52.817 52.037 -0.461 0.000 0.627 31 A CB -0.466 18.326 19.000 -0.346 0.000 0.815 31 A HN 0.274 nan 8.150 nan 0.000 0.443 32 L N -1.576 119.617 121.223 -0.049 0.000 2.056 32 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 32 L C 2.299 179.143 176.870 -0.043 0.000 1.078 32 L CA 2.291 57.129 54.840 -0.003 0.000 0.749 32 L CB -0.903 41.144 42.059 -0.020 0.000 0.901 32 L HN 0.555 nan 8.230 nan 0.000 0.433 33 Y N -0.350 119.838 120.300 -0.187 0.000 2.200 33 Y HA -0.288 4.262 4.550 -0.000 0.000 0.290 33 Y C 2.713 178.409 175.900 -0.340 0.000 1.137 33 Y CA 2.043 60.009 58.100 -0.222 0.000 1.163 33 Y CB -0.168 38.198 38.460 -0.157 0.000 0.988 33 Y HN 0.337 nan 8.280 nan 0.000 0.518 34 Q N 0.084 119.697 119.800 -0.312 0.000 2.084 34 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 34 Q C 2.150 177.913 176.000 -0.394 0.000 0.978 34 Q CA 2.658 58.151 55.803 -0.516 0.000 0.844 34 Q CB -0.588 27.584 28.738 -0.942 0.000 0.898 34 Q HN 0.491 nan 8.270 nan 0.000 0.426 35 T N -0.531 113.888 114.554 -0.224 0.000 2.746 35 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 35 T C 1.760 176.393 174.700 -0.112 0.000 1.039 35 T CA 1.301 63.392 62.100 -0.016 0.000 1.142 35 T CB -0.333 68.609 68.868 0.125 0.000 0.866 35 T HN 0.082 nan 8.240 nan 0.000 0.444 36 V N 1.328 121.112 119.914 -0.216 0.000 2.295 36 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 36 V C 2.711 178.587 176.094 -0.364 0.000 1.049 36 V CA 1.625 63.772 62.300 -0.255 0.000 1.024 36 V CB -0.536 31.096 31.823 -0.318 0.000 0.648 36 V HN 0.349 nan 8.190 nan 0.000 0.447 37 R N -0.275 119.846 120.500 -0.630 0.000 2.080 37 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 37 R C 2.390 178.478 176.300 -0.353 0.000 1.137 37 R CA 1.794 57.415 56.100 -0.798 0.000 0.943 37 R CB -0.243 29.393 30.300 -1.106 0.000 0.846 37 R HN 0.527 nan 8.270 nan 0.000 0.431 38 E N 0.679 120.732 120.200 -0.245 0.000 2.058 38 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 38 E C 2.161 178.739 176.600 -0.035 0.000 0.997 38 E CA 0.998 57.339 56.400 -0.099 0.000 0.801 38 E CB -0.273 29.410 29.700 -0.028 0.000 0.746 38 E HN 0.400 nan 8.360 nan 0.000 0.450 39 L N 0.499 121.708 121.223 -0.025 0.000 2.017 39 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 39 L C 2.635 179.530 176.870 0.041 0.000 1.073 39 L CA 0.942 55.803 54.840 0.035 0.000 0.745 39 L CB -0.452 41.632 42.059 0.041 0.000 0.894 39 L HN 0.113 nan 8.230 nan 0.000 0.432 40 I N -0.062 120.511 120.570 0.006 0.000 2.163 40 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 40 I C 2.421 178.604 176.117 0.110 0.000 1.085 40 I CA 1.510 62.855 61.300 0.074 0.000 1.347 40 I CB -0.258 37.785 38.000 0.071 0.000 1.044 40 I HN 0.308 nan 8.210 nan 0.000 0.408 41 E N 0.614 120.860 120.200 0.078 0.000 2.110 41 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 41 E C 1.893 178.531 176.600 0.064 0.000 0.988 41 E CA 1.058 57.509 56.400 0.085 0.000 0.804 41 E CB -0.080 29.655 29.700 0.059 0.000 0.745 41 E HN 0.432 nan 8.360 nan 0.000 0.458 42 N N 0.106 118.833 118.700 0.046 0.000 2.166 42 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 42 N C 1.773 177.324 175.510 0.068 0.000 1.019 42 N CA 0.933 54.006 53.050 0.039 0.000 0.856 42 N CB -0.207 38.299 38.487 0.032 0.000 0.993 42 N HN -0.028 nan 8.380 nan 0.000 0.426 43 S N 0.756 116.510 115.700 0.090 0.000 2.387 43 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 43 S C 2.069 176.729 174.600 0.100 0.000 1.026 43 S CA 0.404 58.663 58.200 0.097 0.000 0.972 43 S CB -0.056 63.210 63.200 0.110 0.000 0.814 43 S HN 0.230 nan 8.310 nan 0.000 0.477 44 L N 1.301 122.594 121.223 0.116 0.000 2.056 44 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 44 L C 2.069 179.008 176.870 0.115 0.000 1.078 44 L CA 1.040 55.955 54.840 0.124 0.000 0.749 44 L CB -0.578 41.569 42.059 0.147 0.000 0.901 44 L HN 0.186 nan 8.230 nan 0.000 0.433 45 D N 0.301 120.758 120.400 0.095 0.000 2.144 45 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 45 D C 2.106 178.485 176.300 0.133 0.000 0.984 45 D CA 1.456 55.506 54.000 0.084 0.000 0.834 45 D CB 0.038 40.869 40.800 0.050 0.000 0.955 45 D HN 0.299 nan 8.370 nan 0.000 0.465 46 A N 0.040 122.932 122.820 0.119 0.000 2.206 46 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 46 A C 1.943 179.603 177.584 0.125 0.000 1.158 46 A CA 1.683 53.791 52.037 0.118 0.000 0.761 46 A CB -0.276 18.752 19.000 0.046 0.000 0.801 46 A HN 0.378 nan 8.150 nan 0.000 0.473 47 T N -2.093 112.542 114.554 0.134 0.000 3.499 47 T HA 0.006 4.356 4.350 -0.000 0.000 0.227 47 T C 1.471 176.250 174.700 0.132 0.000 0.946 47 T CA 0.716 62.886 62.100 0.116 0.000 1.368 47 T CB -0.733 68.193 68.868 0.097 0.000 1.227 47 T HN 0.336 nan 8.240 nan 0.000 0.398 48 D N 1.631 122.115 120.400 0.140 0.000 2.309 48 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 48 D C 1.870 178.185 176.300 0.025 0.000 0.968 48 D CA 0.465 54.534 54.000 0.114 0.000 0.882 48 D CB -0.794 40.164 40.800 0.263 0.000 0.918 48 D HN 0.367 nan 8.370 nan 0.000 0.503 49 V N 0.260 120.181 119.914 0.012 0.000 2.970 49 V HA -0.102 4.018 4.120 -0.000 0.000 0.260 49 V C 1.190 177.080 176.094 -0.341 0.000 1.100 49 V CA 1.067 63.276 62.300 -0.152 0.000 1.122 49 V CB -0.689 31.025 31.823 -0.181 0.000 0.721 49 V HN 0.439 nan 8.190 nan 0.000 0.483 50 H N -0.567 118.491 119.070 -0.021 0.000 2.475 50 H HA 0.335 4.891 4.556 -0.000 0.000 0.276 50 H C 1.693 176.998 175.328 -0.039 0.000 1.126 50 H CA 0.644 56.671 56.048 -0.036 0.000 1.023 50 H CB 0.489 30.220 29.762 -0.052 0.000 1.669 50 H HN 0.417 nan 8.280 nan 0.000 0.573 51 G N 1.751 110.564 108.800 0.022 0.000 2.153 51 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 51 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 51 G C 0.202 175.112 174.900 0.016 0.000 0.994 51 G CA 0.109 45.205 45.100 -0.005 0.000 0.698 51 G HN 0.398 nan 8.290 nan 0.000 0.521 52 I N 0.973 121.572 120.570 0.049 0.000 2.321 52 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 52 I C 0.943 177.114 176.117 0.090 0.000 0.998 52 I CA -0.979 60.362 61.300 0.067 0.000 1.227 52 I CB 1.227 39.270 38.000 0.071 0.000 1.368 52 I HN -0.073 nan 8.210 nan 0.000 0.466 53 L N 8.685 129.963 121.223 0.092 0.000 2.534 53 L HA 0.134 4.474 4.340 -0.000 0.000 0.271 53 L C -2.135 174.796 176.870 0.103 0.000 1.178 53 L CA -1.421 53.502 54.840 0.139 0.000 0.907 53 L CB -0.404 41.724 42.059 0.115 0.000 1.164 53 L HN 0.294 nan 8.230 nan 0.000 0.482 54 P HA 0.151 nan 4.420 nan 0.000 0.276 54 P C -1.138 176.091 177.300 -0.118 0.000 1.230 54 P CA -0.283 62.802 63.100 -0.026 0.000 0.776 54 P CB 0.658 32.303 31.700 -0.092 0.000 0.888 55 N N 2.978 121.634 118.700 -0.073 0.000 2.448 55 N HA 0.484 5.224 4.740 -0.000 0.000 0.279 55 N C -0.861 174.624 175.510 -0.043 0.000 1.025 55 N CA -0.236 52.772 53.050 -0.071 0.000 0.898 55 N CB 1.007 39.500 38.487 0.011 0.000 1.303 55 N HN 0.282 nan 8.380 nan 0.000 0.495 56 I N 0.750 121.275 120.570 -0.075 0.000 2.533 56 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 56 I C -0.171 176.027 176.117 0.136 0.000 1.056 56 I CA -0.733 60.595 61.300 0.047 0.000 1.057 56 I CB 2.439 40.486 38.000 0.079 0.000 1.240 56 I HN 0.121 nan 8.210 nan 0.000 0.423 57 K N 6.810 127.297 120.400 0.143 0.000 2.339 57 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 57 K C -1.375 175.318 176.600 0.154 0.000 0.986 57 K CA -0.491 55.889 56.287 0.155 0.000 0.866 57 K CB 1.027 33.603 32.500 0.127 0.000 1.103 57 K HN 0.465 nan 8.250 nan 0.000 0.441 58 I N 3.404 124.089 120.570 0.191 0.000 2.377 58 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 58 I C 0.038 176.300 176.117 0.241 0.000 0.987 58 I CA -0.298 61.116 61.300 0.189 0.000 1.185 58 I CB 1.984 40.062 38.000 0.131 0.000 1.341 58 I HN 0.644 nan 8.210 nan 0.000 0.455 59 T N 4.281 118.926 114.554 0.152 0.000 2.900 59 T HA 0.815 5.164 4.350 -0.000 0.000 0.295 59 T C -0.713 174.028 174.700 0.070 0.000 1.044 59 T CA -0.671 61.477 62.100 0.081 0.000 0.995 59 T CB 1.435 70.313 68.868 0.017 0.000 1.072 59 T HN 0.340 nan 8.240 nan 0.000 0.473 60 I N 2.402 122.971 120.570 -0.001 0.000 2.468 60 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 60 I C -1.104 174.992 176.117 -0.034 0.000 1.039 60 I CA -0.829 60.477 61.300 0.011 0.000 1.074 60 I CB 1.872 39.862 38.000 -0.016 0.000 1.228 60 I HN 0.646 nan 8.210 nan 0.000 0.436 61 D N 6.577 126.995 120.400 0.030 0.000 2.248 61 D HA 0.413 5.053 4.640 -0.000 0.000 0.246 61 D C -0.465 175.841 176.300 0.010 0.000 1.027 61 D CA -0.423 53.570 54.000 -0.011 0.000 0.853 61 D CB 3.216 43.999 40.800 -0.029 0.000 1.243 61 D HN 0.350 nan 8.370 nan 0.000 0.462 62 L N 2.509 123.682 121.223 -0.084 0.000 2.319 62 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 62 L C 1.276 178.026 176.870 -0.201 0.000 1.099 62 L CA -0.256 54.409 54.840 -0.291 0.000 0.828 62 L CB 0.566 42.468 42.059 -0.262 0.000 1.150 62 L HN 0.479 nan 8.230 nan 0.000 0.442 63 I N 0.043 120.483 120.570 -0.216 0.000 3.790 63 I HA 0.337 4.507 4.170 -0.000 0.000 0.305 63 I C -0.004 176.040 176.117 -0.122 0.000 1.253 63 I CA 0.084 61.309 61.300 -0.126 0.000 1.355 63 I CB 0.615 38.568 38.000 -0.079 0.000 1.137 63 I HN 0.418 nan 8.210 nan 0.000 0.435 64 D N 1.592 121.893 120.400 -0.165 0.000 2.386 64 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 64 D C 0.162 176.373 176.300 -0.148 0.000 1.336 64 D CA -0.182 53.744 54.000 -0.123 0.000 0.976 64 D CB 1.369 42.118 40.800 -0.085 0.000 1.257 64 D HN 0.126 nan 8.370 nan 0.000 0.570 65 D N 3.232 123.562 120.400 -0.116 0.000 2.087 65 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 65 D C 1.638 177.905 176.300 -0.054 0.000 0.993 65 D CA 1.532 55.477 54.000 -0.092 0.000 0.828 65 D CB 0.193 40.962 40.800 -0.052 0.000 0.968 65 D HN 0.450 nan 8.370 nan 0.000 0.448 66 A N 0.932 123.730 122.820 -0.038 0.000 1.892 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 66 A C 2.307 179.881 177.584 -0.016 0.000 1.188 66 A CA 1.922 53.947 52.037 -0.020 0.000 0.631 66 A CB -0.619 18.371 19.000 -0.017 0.000 0.822 66 A HN 0.376 nan 8.150 nan 0.000 0.447 67 R N -1.272 119.210 120.500 -0.029 0.000 2.317 67 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 67 R C -0.233 176.055 176.300 -0.020 0.000 0.914 67 R CA 0.166 56.255 56.100 -0.019 0.000 1.060 67 R CB 0.187 30.475 30.300 -0.019 0.000 1.015 67 R HN 0.407 nan 8.270 nan 0.000 0.498 68 Q N 0.535 120.308 119.800 -0.045 0.000 2.452 68 Q HA -0.190 4.150 4.340 -0.000 0.000 0.318 68 Q C -0.809 175.166 176.000 -0.042 0.000 1.386 68 Q CA 1.040 56.823 55.803 -0.034 0.000 0.872 68 Q CB -1.671 27.133 28.738 0.110 0.000 1.151 68 Q HN 0.488 nan 8.270 nan 0.000 0.417 69 I N 0.912 121.370 120.570 -0.188 0.000 2.354 69 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 69 I C 0.069 176.023 176.117 -0.271 0.000 0.989 69 I CA -0.720 60.524 61.300 -0.093 0.000 1.188 69 I CB 0.927 38.895 38.000 -0.054 0.000 1.342 69 I HN 0.015 nan 8.210 nan 0.000 0.457 70 Y N 4.433 124.763 120.300 0.051 0.000 2.468 70 Y HA 0.441 4.991 4.550 -0.000 0.000 0.342 70 Y C -0.000 175.924 175.900 0.041 0.000 1.021 70 Y CA -0.860 57.264 58.100 0.040 0.000 1.079 70 Y CB 1.882 40.380 38.460 0.062 0.000 1.226 70 Y HN 0.399 nan 8.280 nan 0.000 0.460 71 K N 2.136 122.634 120.400 0.165 0.000 2.265 71 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 71 K C -1.830 174.837 176.600 0.112 0.000 0.994 71 K CA -0.473 55.879 56.287 0.108 0.000 0.860 71 K CB 0.908 33.439 32.500 0.051 0.000 1.099 71 K HN 0.527 nan 8.250 nan 0.000 0.448 72 V N 4.676 124.656 119.914 0.110 0.000 2.435 72 V HA 0.330 4.450 4.120 -0.000 0.000 0.290 72 V C -0.382 175.758 176.094 0.076 0.000 1.030 72 V CA -0.816 61.540 62.300 0.094 0.000 0.881 72 V CB 1.348 33.226 31.823 0.093 0.000 0.983 72 V HN 0.885 nan 8.190 nan 0.000 0.445 73 N N 3.089 121.832 118.700 0.072 0.000 2.295 73 N HA 0.684 5.423 4.740 -0.000 0.000 0.293 73 N C -1.795 173.764 175.510 0.081 0.000 1.040 73 N CA -0.391 52.700 53.050 0.069 0.000 0.840 73 N CB 2.273 40.795 38.487 0.057 0.000 1.468 73 N HN 0.415 nan 8.380 nan 0.000 0.478 74 V N 3.215 123.181 119.914 0.086 0.000 2.531 74 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 74 V C -0.431 175.732 176.094 0.114 0.000 1.034 74 V CA -0.685 61.675 62.300 0.100 0.000 0.865 74 V CB 1.693 33.571 31.823 0.091 0.000 0.995 74 V HN 0.365 nan 8.190 nan 0.000 0.424 75 V N 4.607 124.596 119.914 0.125 0.000 2.495 75 V HA 0.669 4.788 4.120 -0.000 0.000 0.298 75 V C -0.496 175.680 176.094 0.136 0.000 1.031 75 V CA -0.479 61.911 62.300 0.149 0.000 0.871 75 V CB 1.898 33.819 31.823 0.164 0.000 0.988 75 V HN 1.122 nan 8.190 nan 0.000 0.432 76 D N 2.207 122.683 120.400 0.125 0.000 2.566 76 D HA 0.413 5.053 4.640 -0.000 0.000 0.254 76 D C -0.308 176.033 176.300 0.068 0.000 1.090 76 D CA -0.859 53.195 54.000 0.091 0.000 1.034 76 D CB 1.086 41.934 40.800 0.081 0.000 1.434 76 D HN 0.392 nan 8.370 nan 0.000 0.509 77 N N -0.619 118.122 118.700 0.069 0.000 2.635 77 N HA 0.285 5.025 4.740 -0.000 0.000 0.307 77 N C 0.211 175.833 175.510 0.186 0.000 1.433 77 N CA -0.659 52.450 53.050 0.097 0.000 0.973 77 N CB 0.687 39.227 38.487 0.088 0.000 1.304 77 N HN 0.521 nan 8.380 nan 0.000 0.507 78 G N 0.410 109.254 108.800 0.073 0.000 2.510 78 G HA2 0.325 4.285 3.960 -0.000 0.000 0.280 78 G HA3 0.325 4.285 3.960 -0.000 0.000 0.280 78 G C 1.083 175.889 174.900 -0.157 0.000 1.386 78 G CA -0.711 44.380 45.100 -0.014 0.000 1.047 78 G HN 0.350 nan 8.290 nan 0.000 0.527 79 I N -1.563 118.871 120.570 -0.227 0.000 3.176 79 I HA 0.281 4.451 4.170 -0.000 0.000 0.275 79 I C 1.131 177.138 176.117 -0.183 0.000 1.298 79 I CA 0.588 61.699 61.300 -0.315 0.000 1.445 79 I CB -1.212 36.514 38.000 -0.456 0.000 1.075 79 I HN 0.877 nan 8.210 nan 0.000 0.482 80 G N 2.381 111.121 108.800 -0.099 0.000 2.752 80 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 80 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 80 G C -0.637 174.259 174.900 -0.007 0.000 1.367 80 G CA 0.009 45.094 45.100 -0.026 0.000 0.879 80 G HN 0.442 nan 8.290 nan 0.000 0.563 81 I N 0.831 121.429 120.570 0.046 0.000 2.499 81 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 81 I C -2.368 173.762 176.117 0.022 0.000 1.048 81 I CA -2.110 59.215 61.300 0.042 0.000 1.062 81 I CB 2.620 40.685 38.000 0.108 0.000 1.238 81 I HN 0.214 nan 8.210 nan 0.000 0.426 82 P HA 0.016 nan 4.420 nan 0.000 0.260 82 P C -1.964 175.291 177.300 -0.075 0.000 1.172 82 P CA -0.653 62.413 63.100 -0.056 0.000 0.760 82 P CB 0.053 31.729 31.700 -0.039 0.000 0.773 83 P HA -0.285 nan 4.420 nan 0.000 0.219 83 P C 1.503 178.792 177.300 -0.019 0.000 1.161 83 P CA 1.821 64.844 63.100 -0.129 0.000 0.909 83 P CB -0.292 31.136 31.700 -0.453 0.000 0.793 84 Q N -0.770 119.003 119.800 -0.045 0.000 2.369 84 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 84 Q C 1.337 177.310 176.000 -0.045 0.000 0.963 84 Q CA 1.376 57.168 55.803 -0.019 0.000 0.894 84 Q CB -0.740 27.994 28.738 -0.007 0.000 0.965 84 Q HN 0.322 nan 8.270 nan 0.000 0.475 85 E N 0.716 120.888 120.200 -0.046 0.000 2.447 85 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 85 E C 2.133 178.674 176.600 -0.097 0.000 1.028 85 E CA 0.310 56.693 56.400 -0.030 0.000 0.876 85 E CB 0.225 29.953 29.700 0.046 0.000 0.885 85 E HN 0.174 nan 8.360 nan 0.000 0.500 86 V N 2.090 121.897 119.914 -0.180 0.000 2.287 86 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 86 V C -0.695 175.260 176.094 -0.232 0.000 1.053 86 V CA 2.047 64.207 62.300 -0.234 0.000 1.027 86 V CB -1.541 29.892 31.823 -0.650 0.000 0.646 86 V HN 0.179 nan 8.190 nan 0.000 0.447 87 P HA -0.094 nan 4.420 nan 0.000 0.215 87 P C 1.320 178.512 177.300 -0.179 0.000 1.157 87 P CA 1.397 64.361 63.100 -0.227 0.000 0.868 87 P CB -0.104 31.493 31.700 -0.172 0.000 0.788 88 N N -0.569 117.951 118.700 -0.300 0.000 2.142 88 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 88 N C 1.763 177.004 175.510 -0.449 0.000 1.023 88 N CA 1.448 54.171 53.050 -0.545 0.000 0.852 88 N CB -1.084 36.741 38.487 -1.104 0.000 0.998 88 N HN 0.007 nan 8.380 nan 0.000 0.424 89 A N -0.298 122.367 122.820 -0.258 0.000 1.948 89 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 89 A C 1.554 178.935 177.584 -0.339 0.000 1.177 89 A CA 1.265 53.198 52.037 -0.173 0.000 0.636 89 A CB -0.625 18.247 19.000 -0.214 0.000 0.815 89 A HN 0.292 nan 8.150 nan 0.000 0.449 90 F N -2.063 117.828 119.950 -0.098 0.000 2.704 90 F HA 0.331 4.858 4.527 -0.000 0.000 0.304 90 F C 1.939 177.702 175.800 -0.062 0.000 1.094 90 F CA 0.528 58.489 58.000 -0.065 0.000 1.275 90 F CB 0.700 39.657 39.000 -0.071 0.000 1.073 90 F HN 0.263 nan 8.300 nan 0.000 0.586 91 G N -0.194 108.634 108.800 0.046 0.000 3.651 91 G HA2 0.151 4.111 3.960 -0.000 0.000 0.267 91 G HA3 0.151 4.111 3.960 -0.000 0.000 0.267 91 G C 0.042 174.931 174.900 -0.018 0.000 1.009 91 G CA -0.260 44.850 45.100 0.017 0.000 0.866 91 G HN 0.060 nan 8.290 nan 0.000 0.488 92 R N 1.185 121.655 120.500 -0.049 0.000 2.388 92 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 92 R C -0.862 175.481 176.300 0.073 0.000 0.959 92 R CA -0.336 55.756 56.100 -0.014 0.000 0.851 92 R CB 1.535 31.771 30.300 -0.106 0.000 1.168 92 R HN -0.076 nan 8.270 nan 0.000 0.472 93 V N 6.677 126.651 119.914 0.100 0.000 2.599 93 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 93 V C 1.025 177.238 176.094 0.198 0.000 1.034 93 V CA 0.319 62.702 62.300 0.139 0.000 1.115 93 V CB 0.595 32.529 31.823 0.186 0.000 0.934 93 V HN 0.939 nan 8.190 nan 0.000 0.485 94 L N 4.194 125.552 121.223 0.225 0.000 3.471 94 L HA -0.168 4.172 4.340 -0.000 0.000 0.454 94 L C -0.800 176.297 176.870 0.380 0.000 1.286 94 L CA 0.220 55.245 54.840 0.308 0.000 0.872 94 L CB -1.711 40.499 42.059 0.250 0.000 1.842 94 L HN 0.751 nan 8.230 nan 0.000 0.801 95 Y N 0.287 120.674 120.300 0.146 0.000 2.406 95 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 95 Y C -0.103 175.746 175.900 -0.086 0.000 0.975 95 Y CA -0.021 58.131 58.100 0.086 0.000 1.056 95 Y CB 2.035 40.507 38.460 0.020 0.000 1.210 95 Y HN 0.139 nan 8.280 nan 0.000 0.448 96 S N 1.786 117.229 115.700 -0.429 0.000 2.567 96 S HA 0.347 4.816 4.470 -0.000 0.000 0.270 96 S C -0.396 173.910 174.600 -0.489 0.000 1.152 96 S CA -0.086 57.799 58.200 -0.525 0.000 0.835 96 S CB 0.869 63.450 63.200 -1.033 0.000 1.115 96 S HN 0.859 nan 8.310 nan 0.000 0.459 97 S N 1.408 116.909 115.700 -0.332 0.000 2.572 97 S HA 0.363 4.833 4.470 -0.000 0.000 0.228 97 S C 0.376 174.853 174.600 -0.204 0.000 0.963 97 S CA -0.295 57.775 58.200 -0.218 0.000 0.939 97 S CB -0.281 62.851 63.200 -0.113 0.000 0.804 97 S HN 0.606 nan 8.310 nan 0.000 0.480 98 K N 0.078 120.276 120.400 -0.337 0.000 2.455 98 K HA 0.304 4.623 4.320 -0.000 0.000 0.206 98 K C -0.151 176.349 176.600 -0.166 0.000 1.027 98 K CA -0.183 55.965 56.287 -0.231 0.000 1.113 98 K CB 0.112 32.490 32.500 -0.203 0.000 0.850 98 K HN 0.234 nan 8.250 nan 0.000 0.503 99 Y N 0.571 120.846 120.300 -0.042 0.000 2.457 99 Y HA -0.016 4.534 4.550 -0.000 0.000 0.292 99 Y C 1.190 177.083 175.900 -0.012 0.000 1.125 99 Y CA -0.470 57.617 58.100 -0.023 0.000 1.254 99 Y CB -0.105 38.336 38.460 -0.033 0.000 1.012 99 Y HN -0.221 nan 8.280 nan 0.000 0.555 100 V N 1.782 121.761 119.914 0.109 0.000 2.999 100 V HA -0.152 3.968 4.120 -0.000 0.000 0.307 100 V C 0.849 176.978 176.094 0.058 0.000 1.084 100 V CA -0.220 62.117 62.300 0.061 0.000 1.155 100 V CB 0.484 32.319 31.823 0.020 0.000 0.975 100 V HN 0.340 nan 8.190 nan 0.000 0.490 101 N N 5.047 123.777 118.700 0.051 0.000 2.498 101 N HA 0.158 4.898 4.740 -0.000 0.000 0.277 101 N C -0.185 175.350 175.510 0.043 0.000 1.208 101 N CA -0.002 53.086 53.050 0.064 0.000 1.029 101 N CB -0.043 38.471 38.487 0.046 0.000 1.403 101 N HN 0.603 nan 8.380 nan 0.000 0.500 102 R N 2.097 122.621 120.500 0.040 0.000 2.629 102 R HA 0.068 4.408 4.340 -0.000 0.000 0.266 102 R C -1.375 174.938 176.300 0.021 0.000 1.051 102 R CA -0.709 55.402 56.100 0.018 0.000 0.895 102 R CB 1.230 31.525 30.300 -0.009 0.000 1.246 102 R HN 0.375 nan 8.270 nan 0.000 0.459 103 Q N 3.111 122.924 119.800 0.022 0.000 2.348 103 Q HA 0.170 4.510 4.340 -0.000 0.000 0.251 103 Q C -1.051 174.961 176.000 0.021 0.000 1.113 103 Q CA 0.272 56.094 55.803 0.031 0.000 0.902 103 Q CB 0.560 29.324 28.738 0.043 0.000 1.333 103 Q HN 0.672 nan 8.270 nan 0.000 0.457 104 T N 0.322 114.886 114.554 0.017 0.000 2.907 104 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 104 T C 0.657 175.377 174.700 0.033 0.000 1.066 104 T CA -0.957 61.152 62.100 0.015 0.000 1.012 104 T CB 1.466 70.325 68.868 -0.015 0.000 1.184 104 T HN 0.597 nan 8.240 nan 0.000 0.522 105 R N 0.130 120.657 120.500 0.044 0.000 2.090 105 R HA 0.211 4.551 4.340 -0.000 0.000 0.228 105 R C 1.522 177.831 176.300 0.014 0.000 1.110 105 R CA 1.043 57.182 56.100 0.064 0.000 0.973 105 R CB -0.473 29.876 30.300 0.081 0.000 0.869 105 R HN 0.795 nan 8.270 nan 0.000 0.440 109 G N 1.448 110.288 108.800 0.066 0.000 2.182 109 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 109 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 109 G C 0.539 175.483 174.900 0.073 0.000 1.042 109 G CA 0.772 45.860 45.100 -0.021 0.000 0.775 109 G HN 0.453 nan 8.290 nan 0.000 0.501 110 L N -1.190 120.068 121.223 0.058 0.000 2.713 110 L HA 0.319 4.659 4.340 -0.000 0.000 0.223 110 L C 2.602 179.427 176.870 -0.074 0.000 1.040 110 L CA 1.563 56.379 54.840 -0.040 0.000 0.894 110 L CB -0.654 41.325 42.059 -0.134 0.000 1.361 110 L HN 0.305 nan 8.230 nan 0.000 0.490 111 G N 0.489 109.278 108.800 -0.018 0.000 2.681 111 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.220 111 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.220 111 G C 1.456 176.362 174.900 0.010 0.000 1.210 111 G CA 1.508 46.609 45.100 0.002 0.000 0.783 111 G HN 0.259 nan 8.290 nan 0.000 0.609 112 V N 0.229 120.138 119.914 -0.009 0.000 2.667 112 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 112 V C 2.755 178.871 176.094 0.037 0.000 1.065 112 V CA 2.506 64.832 62.300 0.045 0.000 1.083 112 V CB -0.254 31.607 31.823 0.064 0.000 0.692 112 V HN 0.391 nan 8.190 nan 0.000 0.468 113 K N 0.093 120.481 120.400 -0.019 0.000 2.155 113 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 113 K C 2.193 178.735 176.600 -0.095 0.000 1.052 113 K CA 1.272 57.545 56.287 -0.024 0.000 0.948 113 K CB -0.402 32.086 32.500 -0.020 0.000 0.728 113 K HN 0.554 nan 8.250 nan 0.000 0.448 114 A N 1.066 123.781 122.820 -0.176 0.000 1.902 114 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 114 A C 2.325 179.540 177.584 -0.616 0.000 1.181 114 A CA 1.858 53.669 52.037 -0.377 0.000 0.623 114 A CB -0.774 18.018 19.000 -0.346 0.000 0.818 114 A HN 0.318 nan 8.150 nan 0.000 0.443 115 A N -0.601 122.013 122.820 -0.344 0.000 1.902 115 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 115 A C 2.218 179.776 177.584 -0.044 0.000 1.181 115 A CA 1.741 53.681 52.037 -0.162 0.000 0.623 115 A CB -0.883 18.214 19.000 0.162 0.000 0.818 115 A HN 0.377 nan 8.150 nan 0.000 0.443 116 V N 0.118 120.023 119.914 -0.016 0.000 2.343 116 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 116 V C 2.560 178.649 176.094 -0.008 0.000 1.051 116 V CA 1.905 64.219 62.300 0.023 0.000 1.036 116 V CB -0.741 31.113 31.823 0.053 0.000 0.654 116 V HN 0.567 nan 8.190 nan 0.000 0.451 117 L N -1.391 119.801 121.223 -0.052 0.000 2.046 117 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 117 L C 2.496 179.350 176.870 -0.027 0.000 1.077 117 L CA 1.961 56.775 54.840 -0.044 0.000 0.747 117 L CB -0.694 41.335 42.059 -0.049 0.000 0.896 117 L HN 0.370 nan 8.230 nan 0.000 0.432 118 Y N -0.089 120.083 120.300 -0.214 0.000 2.274 118 Y HA -0.276 4.274 4.550 -0.000 0.000 0.290 118 Y C 2.917 178.842 175.900 0.041 0.000 1.145 118 Y CA 1.496 59.534 58.100 -0.103 0.000 1.203 118 Y CB -0.191 38.136 38.460 -0.222 0.000 0.984 118 Y HN 0.096 nan 8.280 nan 0.000 0.533 119 S N -0.355 115.375 115.700 0.050 0.000 2.355 119 S HA -0.135 4.334 4.470 -0.000 0.000 0.222 119 S C 1.093 175.670 174.600 -0.039 0.000 1.031 119 S CA 0.627 58.838 58.200 0.019 0.000 0.993 119 S CB -0.244 62.991 63.200 0.058 0.000 0.859 119 S HN 0.587 nan 8.310 nan 0.000 0.453 123 Q N 0.704 120.499 119.800 -0.008 0.000 2.534 123 Q HA 0.181 4.521 4.340 -0.000 0.000 0.290 123 Q C -0.811 175.181 176.000 -0.013 0.000 0.991 123 Q CA -0.330 55.473 55.803 0.001 0.000 0.783 123 Q CB 2.206 30.954 28.738 0.017 0.000 1.470 123 Q HN -0.003 nan 8.270 nan 0.000 0.406 124 D N 0.320 120.715 120.400 -0.008 0.000 2.240 124 D HA 0.065 4.705 4.640 -0.000 0.000 0.206 124 D C -0.324 175.974 176.300 -0.004 0.000 0.963 124 D CA 0.699 54.694 54.000 -0.009 0.000 0.863 124 D CB 0.662 41.458 40.800 -0.008 0.000 0.973 124 D HN 0.257 nan 8.370 nan 0.000 0.501 125 K N 2.517 122.917 120.400 0.001 0.000 2.276 125 K HA 0.245 4.565 4.320 -0.000 0.000 0.283 125 K C -2.375 174.230 176.600 0.009 0.000 1.044 125 K CA -1.556 54.733 56.287 0.004 0.000 0.944 125 K CB 1.140 33.643 32.500 0.005 0.000 1.012 125 K HN -0.004 nan 8.250 nan 0.000 0.472 126 P HA 0.048 nan 4.420 nan 0.000 0.272 126 P C 0.043 177.350 177.300 0.012 0.000 1.230 126 P CA -0.372 62.735 63.100 0.012 0.000 0.788 126 P CB 0.253 31.962 31.700 0.014 0.000 0.949 127 I N -2.079 118.496 120.570 0.010 0.000 2.696 127 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 127 I C -0.041 176.060 176.117 -0.026 0.000 1.129 127 I CA -0.195 61.102 61.300 -0.004 0.000 1.410 127 I CB 0.280 38.276 38.000 -0.006 0.000 1.399 127 I HN 0.219 nan 8.210 nan 0.000 0.579 128 E N 5.680 125.857 120.200 -0.038 0.000 2.171 128 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 128 E C -1.180 175.366 176.600 -0.089 0.000 0.916 128 E CA -0.627 55.752 56.400 -0.034 0.000 0.774 128 E CB 2.529 32.224 29.700 -0.009 0.000 1.128 128 E HN 0.525 nan 8.360 nan 0.000 0.403 129 I N 2.331 122.859 120.570 -0.071 0.000 2.499 129 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 129 I C -0.608 175.553 176.117 0.073 0.000 1.048 129 I CA -0.401 60.829 61.300 -0.117 0.000 1.062 129 I CB 1.867 39.641 38.000 -0.378 0.000 1.238 129 I HN 0.354 nan 8.210 nan 0.000 0.426 130 E N 3.991 124.250 120.200 0.098 0.000 2.199 130 E HA 0.597 4.947 4.350 -0.000 0.000 0.265 130 E C -1.002 175.743 176.600 0.242 0.000 0.882 130 E CA -0.661 55.848 56.400 0.182 0.000 0.759 130 E CB 2.853 32.648 29.700 0.159 0.000 1.148 130 E HN 0.462 nan 8.360 nan 0.000 0.412 131 T N 0.745 115.472 114.554 0.288 0.000 2.916 131 T HA 0.414 4.764 4.350 -0.000 0.000 0.305 131 T C -1.573 173.296 174.700 0.281 0.000 1.119 131 T CA -0.582 61.665 62.100 0.246 0.000 1.008 131 T CB 1.679 70.677 68.868 0.215 0.000 1.129 131 T HN 0.271 nan 8.240 nan 0.000 0.480 132 S N 4.707 120.487 115.700 0.132 0.000 2.571 132 S HA 0.596 5.066 4.470 -0.000 0.000 0.238 132 S C -2.897 171.745 174.600 0.070 0.000 1.153 132 S CA -1.035 57.253 58.200 0.146 0.000 1.141 132 S CB 0.884 64.148 63.200 0.107 0.000 1.133 132 S HN 0.481 nan 8.310 nan 0.000 0.464 133 P HA 0.090 nan 4.420 nan 0.000 0.272 133 P C -0.390 176.937 177.300 0.045 0.000 1.254 133 P CA -0.474 62.647 63.100 0.034 0.000 0.795 133 P CB 0.368 32.089 31.700 0.035 0.000 1.022 134 V N 1.537 121.439 119.914 -0.019 0.000 2.644 134 V HA -0.121 3.998 4.120 -0.000 0.000 0.305 134 V C 0.569 176.699 176.094 0.060 0.000 1.053 134 V CA 0.671 62.978 62.300 0.012 0.000 1.186 134 V CB -1.439 30.352 31.823 -0.053 0.000 0.895 134 V HN 0.659 nan 8.190 nan 0.000 0.490 135 N N 2.248 121.003 118.700 0.091 0.000 2.702 135 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 135 N C 0.158 175.716 175.510 0.079 0.000 0.983 135 N CA 1.244 54.340 53.050 0.078 0.000 0.768 135 N CB -0.943 37.580 38.487 0.059 0.000 0.918 135 N HN 0.978 nan 8.380 nan 0.000 0.540 136 S N -1.762 113.999 115.700 0.102 0.000 2.541 136 S HA 0.379 4.849 4.470 -0.000 0.000 0.283 136 S C 0.928 175.584 174.600 0.094 0.000 1.196 136 S CA -0.950 57.327 58.200 0.127 0.000 1.062 136 S CB 2.599 65.926 63.200 0.212 0.000 1.009 136 S HN 0.201 nan 8.310 nan 0.000 0.502 137 K N 0.812 121.257 120.400 0.075 0.000 2.525 137 K HA 0.132 4.452 4.320 -0.000 0.000 0.192 137 K C 0.169 176.747 176.600 -0.036 0.000 1.029 137 K CA 0.394 56.698 56.287 0.027 0.000 1.029 137 K CB 0.141 32.657 32.500 0.025 0.000 0.814 137 K HN 0.513 nan 8.250 nan 0.000 0.503 138 R N 0.461 120.905 120.500 -0.094 0.000 2.673 138 R HA 0.386 4.726 4.340 -0.000 0.000 0.281 138 R C -0.732 175.310 176.300 -0.432 0.000 0.991 138 R CA -0.701 55.185 56.100 -0.356 0.000 0.896 138 R CB 1.792 31.690 30.300 -0.670 0.000 1.201 138 R HN -0.034 nan 8.270 nan 0.000 0.457 139 I N 3.255 123.639 120.570 -0.310 0.000 2.315 139 I HA 0.254 4.423 4.170 -0.000 0.000 0.291 139 I C -0.575 175.387 176.117 -0.259 0.000 1.006 139 I CA -0.557 60.678 61.300 -0.110 0.000 1.265 139 I CB 0.466 38.499 38.000 0.056 0.000 1.387 139 I HN 0.351 nan 8.210 nan 0.000 0.475 140 Y N 3.983 124.332 120.300 0.082 0.000 2.323 140 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 140 Y C 0.880 176.765 175.900 -0.024 0.000 1.092 140 Y CA -0.668 57.432 58.100 0.001 0.000 1.150 140 Y CB 1.570 40.078 38.460 0.079 0.000 1.200 140 Y HN 0.494 nan 8.280 nan 0.000 0.472 141 T N -0.012 114.478 114.554 -0.107 0.000 2.876 141 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 141 T C -1.119 173.368 174.700 -0.355 0.000 1.014 141 T CA -0.804 61.236 62.100 -0.099 0.000 0.986 141 T CB 1.052 69.877 68.868 -0.073 0.000 1.021 141 T HN 0.347 nan 8.240 nan 0.000 0.458 142 F N 0.320 120.273 119.950 0.005 0.000 2.599 142 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 142 F C 0.085 175.860 175.800 -0.041 0.000 1.076 142 F CA -1.022 56.969 58.000 -0.015 0.000 0.937 142 F CB 2.755 41.736 39.000 -0.031 0.000 1.282 142 F HN 0.477 nan 8.300 nan 0.000 0.460 143 K N 3.047 123.553 120.400 0.177 0.000 2.471 143 K HA 0.774 5.094 4.320 -0.000 0.000 0.252 143 K C -1.830 174.826 176.600 0.093 0.000 0.938 143 K CA -0.723 55.617 56.287 0.089 0.000 0.796 143 K CB 2.195 34.722 32.500 0.044 0.000 1.161 143 K HN 0.444 nan 8.250 nan 0.000 0.425 144 L N -0.595 120.661 121.223 0.054 0.000 2.409 144 L HA 0.668 5.008 4.340 -0.000 0.000 0.255 144 L C -0.816 176.071 176.870 0.028 0.000 1.027 144 L CA -0.956 53.911 54.840 0.045 0.000 0.834 144 L CB 1.288 43.370 42.059 0.039 0.000 1.426 144 L HN 0.375 nan 8.230 nan 0.000 0.411 145 K N 0.507 120.923 120.400 0.025 0.000 2.349 145 K HA 0.771 5.091 4.320 -0.000 0.000 0.243 145 K C -1.420 175.191 176.600 0.018 0.000 1.058 145 K CA -0.855 55.443 56.287 0.019 0.000 0.871 145 K CB 2.565 35.072 32.500 0.012 0.000 1.337 145 K HN 0.541 nan 8.250 nan 0.000 0.469 146 I N 0.996 121.575 120.570 0.015 0.000 2.465 146 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 146 I C -0.764 175.361 176.117 0.013 0.000 1.014 146 I CA -0.667 60.642 61.300 0.016 0.000 1.093 146 I CB 1.880 39.893 38.000 0.021 0.000 1.267 146 I HN 0.498 nan 8.210 nan 0.000 0.431 147 D N 7.077 127.485 120.400 0.013 0.000 2.435 147 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 147 D C 1.244 177.556 176.300 0.019 0.000 1.215 147 D CA -0.137 53.871 54.000 0.013 0.000 0.947 147 D CB 0.646 41.453 40.800 0.011 0.000 1.048 147 D HN 0.564 nan 8.370 nan 0.000 0.512 148 I N 1.840 122.421 120.570 0.020 0.000 2.163 148 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 148 I C 1.892 178.029 176.117 0.034 0.000 1.085 148 I CA 1.070 62.389 61.300 0.031 0.000 1.347 148 I CB -0.332 37.683 38.000 0.026 0.000 1.044 148 I HN 0.220 nan 8.210 nan 0.000 0.408 149 N N 1.738 120.452 118.700 0.024 0.000 2.094 149 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 149 N C 1.702 177.228 175.510 0.027 0.000 1.023 149 N CA 1.853 54.918 53.050 0.024 0.000 0.857 149 N CB -0.063 38.434 38.487 0.017 0.000 1.013 149 N HN 0.565 nan 8.380 nan 0.000 0.426 150 K N 0.252 120.666 120.400 0.024 0.000 2.393 150 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 150 K C 0.249 176.867 176.600 0.030 0.000 1.026 150 K CA -0.157 56.144 56.287 0.024 0.000 1.064 150 K CB 0.108 32.618 32.500 0.017 0.000 0.833 150 K HN 0.124 nan 8.250 nan 0.000 0.521 151 N N 2.687 121.409 118.700 0.038 0.000 2.705 151 N HA -0.191 4.549 4.740 -0.000 0.000 0.255 151 N C -1.619 173.908 175.510 0.028 0.000 1.008 151 N CA 0.922 54.000 53.050 0.046 0.000 0.742 151 N CB -0.974 37.553 38.487 0.067 0.000 0.906 151 N HN 0.402 nan 8.380 nan 0.000 0.541 152 E N -0.856 119.353 120.200 0.014 0.000 2.343 152 E HA 0.549 4.899 4.350 -0.000 0.000 0.270 152 E C -2.798 173.797 176.600 -0.009 0.000 0.895 152 E CA -2.287 54.110 56.400 -0.006 0.000 0.767 152 E CB 1.636 31.332 29.700 -0.007 0.000 1.248 152 E HN 0.088 nan 8.360 nan 0.000 0.440 153 P HA 0.160 nan 4.420 nan 0.000 0.271 153 P C -0.545 176.754 177.300 -0.002 0.000 1.218 153 P CA 0.101 63.190 63.100 -0.018 0.000 0.780 153 P CB 0.587 32.259 31.700 -0.048 0.000 0.901 154 I N 3.461 124.038 120.570 0.012 0.000 2.382 154 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 154 I C 0.256 176.396 176.117 0.038 0.000 1.002 154 I CA -0.837 60.476 61.300 0.021 0.000 1.135 154 I CB 1.231 39.242 38.000 0.018 0.000 1.288 154 I HN 0.072 nan 8.210 nan 0.000 0.448 155 I N 7.421 128.024 120.570 0.054 0.000 2.308 155 I HA 0.068 4.238 4.170 -0.000 0.000 0.293 155 I C 1.182 177.341 176.117 0.070 0.000 1.078 155 I CA 0.201 61.557 61.300 0.093 0.000 1.292 155 I CB 1.185 39.264 38.000 0.131 0.000 1.423 155 I HN 0.441 nan 8.210 nan 0.000 0.493 156 V N 5.902 125.855 119.914 0.064 0.000 2.407 156 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 156 V C 0.906 177.020 176.094 0.033 0.000 1.041 156 V CA 1.297 63.621 62.300 0.040 0.000 1.040 156 V CB -0.226 31.616 31.823 0.031 0.000 0.671 156 V HN 0.713 nan 8.190 nan 0.000 0.455 157 E N -0.929 119.296 120.200 0.042 0.000 2.366 157 E HA 0.638 4.988 4.350 -0.000 0.000 0.278 157 E C -0.758 175.835 176.600 -0.011 0.000 0.923 157 E CA -0.666 55.739 56.400 0.009 0.000 0.761 157 E CB 3.005 32.703 29.700 -0.004 0.000 1.231 157 E HN 0.154 nan 8.360 nan 0.000 0.443 158 R N 1.194 121.646 120.500 -0.080 0.000 2.604 158 R HA 0.736 5.076 4.340 -0.000 0.000 0.270 158 R C -1.245 174.928 176.300 -0.212 0.000 1.052 158 R CA -0.453 55.510 56.100 -0.228 0.000 0.902 158 R CB 1.946 32.168 30.300 -0.130 0.000 1.233 158 R HN 0.670 nan 8.270 nan 0.000 0.455 159 G N 0.436 109.056 108.800 -0.301 0.000 2.441 159 G HA2 0.410 4.370 3.960 -0.000 0.000 0.294 159 G HA3 0.410 4.370 3.960 -0.000 0.000 0.294 159 G C -1.770 173.032 174.900 -0.164 0.000 1.393 159 G CA -0.257 44.738 45.100 -0.175 0.000 0.796 159 G HN 0.720 nan 8.290 nan 0.000 0.494 160 S N -1.481 114.140 115.700 -0.132 0.000 2.536 160 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 160 S C -1.113 173.384 174.600 -0.173 0.000 1.134 160 S CA -0.681 57.399 58.200 -0.201 0.000 0.897 160 S CB 1.881 64.919 63.200 -0.270 0.000 1.094 160 S HN 1.182 nan 8.310 nan 0.000 0.473 161 V N 1.691 121.490 119.914 -0.190 0.000 3.046 161 V HA 0.565 4.685 4.120 -0.000 0.000 0.316 161 V C 0.048 176.054 176.094 -0.148 0.000 1.104 161 V CA -0.971 61.247 62.300 -0.136 0.000 1.006 161 V CB 1.854 33.614 31.823 -0.105 0.000 1.058 161 V HN 1.052 nan 8.190 nan 0.000 0.440 162 E N 2.017 122.156 120.200 -0.102 0.000 2.316 162 E HA 0.099 4.449 4.350 -0.000 0.000 0.275 162 E C -0.407 176.156 176.600 -0.062 0.000 1.029 162 E CA -0.440 55.911 56.400 -0.081 0.000 0.871 162 E CB 0.643 30.310 29.700 -0.056 0.000 1.022 162 E HN 0.602 nan 8.360 nan 0.000 0.418 163 N N 2.944 121.620 118.700 -0.040 0.000 2.401 163 N HA 0.010 4.750 4.740 -0.000 0.000 0.255 163 N C 0.477 175.988 175.510 0.002 0.000 1.110 163 N CA 0.153 53.205 53.050 0.003 0.000 0.949 163 N CB 1.194 39.713 38.487 0.054 0.000 1.110 163 N HN 0.639 nan 8.380 nan 0.000 0.490 164 T N 0.239 114.786 114.554 -0.011 0.000 2.925 164 T HA 0.106 4.456 4.350 -0.000 0.000 0.245 164 T C 1.292 175.990 174.700 -0.002 0.000 1.025 164 T CA 0.498 62.590 62.100 -0.013 0.000 1.149 164 T CB -0.112 68.737 68.868 -0.030 0.000 0.866 164 T HN 0.392 nan 8.240 nan 0.000 0.437 165 R N 1.192 121.691 120.500 -0.002 0.000 3.135 165 R HA 0.699 5.039 4.340 -0.000 0.000 0.343 165 R C 0.876 177.195 176.300 0.032 0.000 1.227 165 R CA -0.089 56.014 56.100 0.006 0.000 1.227 165 R CB -0.976 29.318 30.300 -0.011 0.000 1.436 165 R HN 1.335 nan 8.270 nan 0.000 0.595 166 G N 0.310 109.143 108.800 0.054 0.000 3.379 166 G HA2 0.048 4.008 3.960 -0.000 0.000 0.653 166 G HA3 0.048 4.008 3.960 -0.000 0.000 0.653 166 G C -0.498 174.496 174.900 0.157 0.000 0.872 166 G CA 0.138 45.277 45.100 0.065 0.000 0.754 166 G HN 1.645 nan 8.290 nan 0.000 0.467 167 F N 4.354 124.258 119.950 -0.076 0.000 3.717 167 F HA 0.418 4.945 4.527 -0.000 0.000 0.392 167 F C -0.343 175.453 175.800 -0.007 0.000 1.121 167 F CA -0.849 57.109 58.000 -0.071 0.000 1.511 167 F CB 0.235 39.220 39.000 -0.024 0.000 2.135 167 F HN 1.066 nan 8.300 nan 0.000 0.817 168 H N 3.041 121.926 119.070 -0.308 0.000 2.463 168 H HA 0.990 5.546 4.556 -0.000 0.000 0.332 168 H C 0.215 175.204 175.328 -0.565 0.000 1.127 168 H CA -0.819 55.005 56.048 -0.374 0.000 1.238 168 H CB 1.711 31.379 29.762 -0.156 0.000 1.478 168 H HN 0.969 nan 8.280 nan 0.000 0.499 169 G N 0.803 109.411 108.800 -0.321 0.000 2.340 169 G HA2 0.384 4.344 3.960 -0.000 0.000 0.282 169 G HA3 0.384 4.344 3.960 -0.000 0.000 0.282 169 G C -1.397 173.374 174.900 -0.215 0.000 1.312 169 G CA -0.439 44.513 45.100 -0.248 0.000 0.942 169 G HN 0.887 nan 8.290 nan 0.000 0.495 170 T N -0.316 114.217 114.554 -0.036 0.000 2.933 170 T HA 0.707 5.057 4.350 -0.000 0.000 0.305 170 T C -0.519 174.277 174.700 0.160 0.000 1.092 170 T CA 0.104 62.260 62.100 0.093 0.000 1.008 170 T CB 1.643 70.585 68.868 0.124 0.000 1.102 170 T HN 1.445 nan 8.240 nan 0.000 0.469 171 S N 1.629 117.439 115.700 0.184 0.000 2.482 171 S HA 0.798 5.267 4.470 -0.000 0.000 0.303 171 S C -1.027 173.617 174.600 0.074 0.000 1.091 171 S CA -0.498 57.791 58.200 0.149 0.000 1.057 171 S CB 0.843 64.143 63.200 0.166 0.000 1.031 171 S HN 0.541 nan 8.310 nan 0.000 0.485 172 V N 3.005 122.955 119.914 0.060 0.000 2.638 172 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 172 V C -0.151 175.959 176.094 0.027 0.000 1.052 172 V CA -0.546 61.756 62.300 0.003 0.000 0.885 172 V CB 1.446 33.305 31.823 0.060 0.000 0.999 172 V HN 1.157 nan 8.190 nan 0.000 0.424 173 A N 6.054 128.876 122.820 0.002 0.000 2.359 173 A HA 0.948 5.268 4.320 -0.000 0.000 0.303 173 A C -1.111 176.491 177.584 0.030 0.000 1.066 173 A CA -0.431 51.623 52.037 0.028 0.000 0.730 173 A CB 1.128 20.142 19.000 0.023 0.000 1.211 173 A HN 0.731 nan 8.150 nan 0.000 0.439 174 I N 1.244 121.849 120.570 0.059 0.000 2.619 174 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 174 I C -0.322 175.851 176.117 0.094 0.000 1.100 174 I CA -0.521 60.824 61.300 0.074 0.000 1.043 174 I CB 2.637 40.697 38.000 0.100 0.000 1.239 174 I HN 0.520 nan 8.210 nan 0.000 0.420 175 S N 6.661 122.413 115.700 0.086 0.000 2.438 175 S HA 0.717 5.186 4.470 -0.000 0.000 0.316 175 S C -0.381 174.292 174.600 0.122 0.000 1.084 175 S CA -0.532 57.725 58.200 0.095 0.000 1.107 175 S CB 0.771 64.004 63.200 0.055 0.000 0.981 175 S HN 0.503 nan 8.310 nan 0.000 0.466 176 I N 0.229 120.906 120.570 0.180 0.000 2.969 176 I HA 0.700 4.870 4.170 -0.000 0.000 0.307 176 I C -3.185 173.075 176.117 0.238 0.000 1.149 176 I CA -3.350 58.080 61.300 0.218 0.000 1.008 176 I CB 2.029 40.247 38.000 0.363 0.000 1.232 176 I HN 0.233 nan 8.210 nan 0.000 0.435 177 P HA 0.406 nan 4.420 nan 0.000 0.271 177 P C -0.377 177.120 177.300 0.329 0.000 1.218 177 P CA 0.054 63.260 63.100 0.176 0.000 0.780 177 P CB 0.952 32.611 31.700 -0.068 0.000 0.901 178 G N 0.443 109.470 108.800 0.379 0.000 2.649 178 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 178 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 178 G C -1.924 173.105 174.900 0.214 0.000 1.426 178 G CA -0.271 44.953 45.100 0.206 0.000 0.794 178 G HN 0.385 nan 8.290 nan 0.000 0.483 179 D N 0.012 120.453 120.400 0.067 0.000 2.363 179 D HA 0.106 4.746 4.640 -0.000 0.000 0.258 179 D C 0.813 177.145 176.300 0.053 0.000 1.259 179 D CA -0.779 53.285 54.000 0.107 0.000 0.921 179 D CB 0.400 41.241 40.800 0.068 0.000 1.201 179 D HN 0.502 nan 8.370 nan 0.000 0.524 180 W N 4.071 125.307 121.300 -0.107 0.000 2.333 180 W HA -0.109 4.551 4.660 -0.000 0.000 0.316 180 W C -1.346 175.176 176.519 0.006 0.000 1.215 180 W CA 1.159 58.438 57.345 -0.110 0.000 1.278 180 W CB -0.965 28.455 29.460 -0.066 0.000 1.154 180 W HN 0.334 nan 8.180 nan 0.000 0.486 181 P HA -0.181 nan 4.420 nan 0.000 0.216 181 P C 1.365 178.505 177.300 -0.267 0.000 1.150 181 P CA 2.482 65.427 63.100 -0.257 0.000 0.837 181 P CB -0.332 31.347 31.700 -0.035 0.000 0.786 182 K N -0.996 119.307 120.400 -0.162 0.000 2.167 182 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 182 K C 1.978 178.473 176.600 -0.175 0.000 1.052 182 K CA 1.206 57.412 56.287 -0.136 0.000 0.956 182 K CB -0.285 32.175 32.500 -0.066 0.000 0.735 182 K HN 0.039 nan 8.250 nan 0.000 0.451 183 A N 1.175 123.870 122.820 -0.208 0.000 2.147 183 A HA -0.046 4.274 4.320 -0.000 0.000 0.211 183 A C 1.835 179.232 177.584 -0.312 0.000 1.160 183 A CA 0.556 52.495 52.037 -0.163 0.000 0.781 183 A CB -0.101 18.876 19.000 -0.038 0.000 0.842 183 A HN 0.175 nan 8.150 nan 0.000 0.475 184 K N 1.180 121.156 120.400 -0.707 0.000 2.032 184 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 184 K C 2.158 178.613 176.600 -0.241 0.000 1.054 184 K CA 2.542 58.227 56.287 -1.004 0.000 0.941 184 K CB -0.297 31.508 32.500 -1.159 0.000 0.720 184 K HN 0.546 nan 8.250 nan 0.000 0.449 185 S N -0.246 115.353 115.700 -0.169 0.000 2.428 185 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 185 S C 1.954 176.560 174.600 0.010 0.000 1.014 185 S CA 0.729 58.908 58.200 -0.034 0.000 0.957 185 S CB -0.199 62.947 63.200 -0.091 0.000 0.784 185 S HN 0.368 nan 8.310 nan 0.000 0.499 186 R N 0.445 120.916 120.500 -0.047 0.000 2.127 186 R HA 0.323 4.663 4.340 -0.000 0.000 0.217 186 R C 2.211 178.640 176.300 0.215 0.000 1.074 186 R CA 1.109 57.202 56.100 -0.012 0.000 0.991 186 R CB -0.381 29.769 30.300 -0.250 0.000 0.895 186 R HN 0.435 nan 8.270 nan 0.000 0.450 187 I N -0.292 120.391 120.570 0.189 0.000 2.179 187 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 187 I C 1.751 177.863 176.117 -0.008 0.000 1.088 187 I CA 1.474 62.828 61.300 0.090 0.000 1.357 187 I CB -0.318 37.713 38.000 0.052 0.000 1.051 187 I HN 0.125 nan 8.210 nan 0.000 0.409 188 Y N 1.029 121.390 120.300 0.103 0.000 2.165 188 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 188 Y C 2.638 178.575 175.900 0.060 0.000 1.155 188 Y CA 1.902 60.072 58.100 0.117 0.000 1.164 188 Y CB -0.380 38.181 38.460 0.168 0.000 0.978 188 Y HN 0.158 nan 8.280 nan 0.000 0.513 189 E N -0.800 119.525 120.200 0.209 0.000 2.072 189 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 189 E C 2.059 178.711 176.600 0.087 0.000 0.985 189 E CA 1.305 57.777 56.400 0.120 0.000 0.801 189 E CB -0.643 29.096 29.700 0.064 0.000 0.750 189 E HN 0.572 nan 8.360 nan 0.000 0.452 190 Y N 0.277 120.574 120.300 -0.005 0.000 2.145 190 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 190 Y C 1.931 177.718 175.900 -0.187 0.000 1.145 190 Y CA 1.943 60.005 58.100 -0.063 0.000 1.148 190 Y CB -0.155 38.268 38.460 -0.062 0.000 0.981 190 Y HN 0.040 nan 8.280 nan 0.000 0.507 191 I N 0.434 120.942 120.570 -0.104 0.000 2.142 191 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 191 I C 2.588 178.464 176.117 -0.401 0.000 1.078 191 I CA 1.844 62.887 61.300 -0.428 0.000 1.343 191 I CB -0.472 37.192 38.000 -0.559 0.000 1.046 191 I HN 0.172 nan 8.210 nan 0.000 0.405 192 K N 1.115 121.444 120.400 -0.117 0.000 2.032 192 K HA -0.203 4.116 4.320 -0.000 0.000 0.209 192 K C 2.323 178.933 176.600 0.016 0.000 1.048 192 K CA 1.592 57.910 56.287 0.053 0.000 0.927 192 K CB -0.056 32.535 32.500 0.150 0.000 0.712 192 K HN 0.185 nan 8.250 nan 0.000 0.441 193 R N -0.348 120.123 120.500 -0.048 0.000 2.148 193 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 193 R C 2.248 178.521 176.300 -0.044 0.000 1.103 193 R CA 1.594 57.691 56.100 -0.005 0.000 0.983 193 R CB -0.215 30.074 30.300 -0.020 0.000 0.874 193 R HN 0.284 nan 8.270 nan 0.000 0.451 194 T N 0.301 114.691 114.554 -0.273 0.000 2.737 194 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 194 T C 1.401 176.009 174.700 -0.154 0.000 1.038 194 T CA 1.250 63.167 62.100 -0.305 0.000 1.144 194 T CB -0.403 68.114 68.868 -0.586 0.000 0.866 194 T HN 0.270 nan 8.240 nan 0.000 0.434 195 Y N 1.542 121.656 120.300 -0.311 0.000 2.128 195 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 195 Y C 2.058 177.941 175.900 -0.029 0.000 1.154 195 Y CA 0.604 58.643 58.100 -0.102 0.000 1.149 195 Y CB -0.718 37.681 38.460 -0.101 0.000 0.976 195 Y HN 0.083 nan 8.280 nan 0.000 0.505 196 I N 0.739 121.233 120.570 -0.127 0.000 2.248 196 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 196 I C 2.099 178.077 176.117 -0.232 0.000 1.107 196 I CA 1.982 63.160 61.300 -0.202 0.000 1.373 196 I CB -0.456 37.508 38.000 -0.059 0.000 1.055 196 I HN 0.483 nan 8.210 nan 0.000 0.418 197 I N -3.925 116.518 120.570 -0.213 0.000 3.928 197 I HA 0.189 4.359 4.170 -0.000 0.000 0.335 197 I C -0.066 175.927 176.117 -0.206 0.000 1.325 197 I CA 0.183 61.340 61.300 -0.238 0.000 1.107 197 I CB -0.218 37.559 38.000 -0.371 0.000 1.014 197 I HN -0.085 nan 8.210 nan 0.000 0.400 198 T N 2.145 116.548 114.554 -0.251 0.000 3.585 198 T HA 0.339 4.689 4.350 -0.000 0.000 0.252 198 T C -2.162 172.279 174.700 -0.432 0.000 1.382 198 T CA -0.756 61.084 62.100 -0.432 0.000 1.584 198 T CB 0.695 69.382 68.868 -0.301 0.000 0.892 198 T HN 0.079 nan 8.240 nan 0.000 0.671 199 P HA -0.001 nan 4.420 nan 0.000 0.242 199 P C 0.764 178.045 177.300 -0.032 0.000 1.197 199 P CA 0.382 63.362 63.100 -0.200 0.000 0.765 199 P CB -0.368 31.261 31.700 -0.119 0.000 0.936 200 Y N -2.161 118.142 120.300 0.006 0.000 2.482 200 Y HA 0.610 5.160 4.550 -0.000 0.000 0.270 200 Y C 0.836 176.742 175.900 0.010 0.000 1.152 200 Y CA -1.039 57.068 58.100 0.012 0.000 1.292 200 Y CB -0.784 37.675 38.460 -0.000 0.000 1.070 200 Y HN -0.172 nan 8.280 nan 0.000 0.528 201 A N 1.229 123.911 122.820 -0.230 0.000 2.269 201 A HA 0.568 4.888 4.320 -0.000 0.000 0.319 201 A C -0.680 176.810 177.584 -0.157 0.000 1.110 201 A CA -0.696 51.172 52.037 -0.281 0.000 0.847 201 A CB 0.942 19.611 19.000 -0.553 0.000 1.161 201 A HN 0.437 nan 8.150 nan 0.000 0.497 202 E N 0.651 120.659 120.200 -0.320 0.000 2.241 202 E HA 0.572 4.922 4.350 -0.000 0.000 0.263 202 E C -1.850 174.585 176.600 -0.275 0.000 0.882 202 E CA -0.319 56.016 56.400 -0.108 0.000 0.769 202 E CB 0.828 30.542 29.700 0.023 0.000 1.185 202 E HN 0.465 nan 8.360 nan 0.000 0.415 203 F N 3.504 123.515 119.950 0.100 0.000 2.523 203 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 203 F C 0.142 176.069 175.800 0.211 0.000 1.061 203 F CA -0.872 57.165 58.000 0.061 0.000 0.967 203 F CB 1.349 40.238 39.000 -0.185 0.000 1.218 203 F HN 0.303 nan 8.300 nan 0.000 0.480 204 I N 2.215 123.000 120.570 0.359 0.000 2.499 204 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 204 I C -1.560 174.729 176.117 0.286 0.000 1.048 204 I CA -0.623 60.831 61.300 0.257 0.000 1.062 204 I CB 2.078 40.174 38.000 0.160 0.000 1.238 204 I HN 0.365 nan 8.210 nan 0.000 0.426 205 F N 7.102 127.086 119.950 0.056 0.000 2.477 205 F HA 0.493 5.019 4.527 -0.000 0.000 0.335 205 F C -0.491 175.270 175.800 -0.065 0.000 1.130 205 F CA -1.208 56.798 58.000 0.009 0.000 0.948 205 F CB 1.361 40.392 39.000 0.053 0.000 1.154 205 F HN 0.301 nan 8.300 nan 0.000 0.439 206 K N 5.715 125.880 120.400 -0.392 0.000 2.449 206 K HA 0.329 4.649 4.320 -0.000 0.000 0.257 206 K C -0.971 175.145 176.600 -0.807 0.000 0.989 206 K CA -0.649 55.323 56.287 -0.525 0.000 0.916 206 K CB 0.643 33.000 32.500 -0.238 0.000 1.136 206 K HN 0.717 nan 8.250 nan 0.000 0.439 207 D N 3.567 123.352 120.400 -1.026 0.000 2.451 207 D HA 0.221 4.861 4.640 -0.000 0.000 0.259 207 D C -1.875 174.008 176.300 -0.695 0.000 1.201 207 D CA -1.984 51.401 54.000 -1.026 0.000 1.028 207 D CB 0.453 40.595 40.800 -1.097 0.000 1.095 207 D HN 0.199 nan 8.370 nan 0.000 0.539 208 P HA 0.011 nan 4.420 nan 0.000 0.233 208 P C 0.381 177.473 177.300 -0.346 0.000 1.167 208 P CA 0.793 63.602 63.100 -0.486 0.000 0.770 208 P CB 0.107 31.571 31.700 -0.393 0.000 0.837 209 E N -0.868 119.108 120.200 -0.374 0.000 2.478 209 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 209 E C 1.156 177.682 176.600 -0.123 0.000 1.045 209 E CA 0.427 56.746 56.400 -0.136 0.000 0.868 209 E CB -0.379 29.325 29.700 0.006 0.000 0.885 209 E HN 0.171 nan 8.360 nan 0.000 0.505 210 G N 1.792 110.476 108.800 -0.193 0.000 2.132 210 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 210 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 210 G C -0.192 174.620 174.900 -0.145 0.000 0.989 210 G CA -0.356 44.651 45.100 -0.156 0.000 0.676 210 G HN 0.123 nan 8.290 nan 0.000 0.522 211 N N -0.011 118.591 118.700 -0.164 0.000 2.514 211 N HA 0.474 5.214 4.740 -0.000 0.000 0.277 211 N C -0.071 175.313 175.510 -0.211 0.000 1.126 211 N CA 0.035 53.011 53.050 -0.124 0.000 0.978 211 N CB 1.976 40.444 38.487 -0.032 0.000 1.106 211 N HN 0.112 nan 8.380 nan 0.000 0.461 212 V N 1.904 121.715 119.914 -0.173 0.000 2.448 212 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 212 V C 0.178 176.122 176.094 -0.249 0.000 1.025 212 V CA -0.483 61.662 62.300 -0.258 0.000 0.859 212 V CB 1.860 33.516 31.823 -0.279 0.000 0.988 212 V HN 0.588 nan 8.190 nan 0.000 0.431 213 T N 4.430 118.850 114.554 -0.224 0.000 2.841 213 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 213 T C -1.170 173.327 174.700 -0.339 0.000 1.000 213 T CA -0.266 61.720 62.100 -0.190 0.000 0.977 213 T CB 1.034 69.930 68.868 0.046 0.000 0.979 213 T HN 0.409 nan 8.240 nan 0.000 0.446 214 Y N 1.250 121.424 120.300 -0.210 0.000 2.387 214 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 214 Y C -0.568 175.043 175.900 -0.481 0.000 1.067 214 Y CA -1.020 56.992 58.100 -0.147 0.000 1.114 214 Y CB 1.254 39.678 38.460 -0.059 0.000 1.208 214 Y HN 0.601 nan 8.280 nan 0.000 0.458 215 Y N 3.048 123.372 120.300 0.039 0.000 2.526 215 Y HA 0.384 4.934 4.550 -0.000 0.000 0.328 215 Y C -2.400 173.458 175.900 -0.070 0.000 0.995 215 Y CA -2.797 55.109 58.100 -0.323 0.000 1.304 215 Y CB 0.784 38.761 38.460 -0.805 0.000 1.096 215 Y HN 0.427 nan 8.280 nan 0.000 0.499 216 P HA -0.064 nan 4.420 nan 0.000 0.270 216 P C -0.325 177.171 177.300 0.327 0.000 1.221 216 P CA -0.217 63.012 63.100 0.214 0.000 0.788 216 P CB 0.745 32.553 31.700 0.180 0.000 0.904 217 R N 2.419 123.047 120.500 0.214 0.000 2.196 217 R HA 0.241 4.581 4.340 -0.000 0.000 0.340 217 R C 0.684 177.075 176.300 0.152 0.000 1.043 217 R CA -0.288 55.927 56.100 0.192 0.000 0.883 217 R CB -0.346 30.026 30.300 0.121 0.000 1.078 217 R HN 0.428 nan 8.270 nan 0.000 0.462 218 L N 2.370 123.677 121.223 0.140 0.000 2.341 218 L HA 0.101 4.441 4.340 -0.000 0.000 0.214 218 L C 0.964 177.874 176.870 0.066 0.000 1.115 218 L CA 0.637 55.530 54.840 0.087 0.000 0.820 218 L CB 0.073 42.156 42.059 0.038 0.000 0.944 218 L HN 0.677 nan 8.230 nan 0.000 0.452 219 T N -1.820 112.783 114.554 0.081 0.000 2.853 219 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 219 T C -0.275 174.481 174.700 0.093 0.000 1.307 219 T CA -0.596 61.549 62.100 0.075 0.000 1.019 219 T CB 1.461 70.370 68.868 0.067 0.000 1.264 219 T HN -0.123 nan 8.240 nan 0.000 0.497 220 N N 1.236 119.975 118.700 0.065 0.000 2.236 220 N HA 0.187 4.927 4.740 -0.000 0.000 0.196 220 N C -0.394 175.134 175.510 0.030 0.000 1.114 220 N CA -0.172 52.911 53.050 0.056 0.000 0.859 220 N CB 0.359 38.869 38.487 0.039 0.000 0.982 220 N HN 0.231 nan 8.380 nan 0.000 0.493 221 K N 1.813 122.227 120.400 0.025 0.000 2.284 221 K HA 0.282 4.602 4.320 -0.000 0.000 0.287 221 K C -0.653 175.885 176.600 -0.102 0.000 1.081 221 K CA -0.360 55.912 56.287 -0.024 0.000 0.910 221 K CB -0.263 32.230 32.500 -0.012 0.000 1.088 221 K HN 0.128 nan 8.250 nan 0.000 0.478 222 I N 6.040 126.491 120.570 -0.199 0.000 2.392 222 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 222 I C -2.083 173.827 176.117 -0.344 0.000 0.985 222 I CA -2.563 58.457 61.300 -0.467 0.000 1.221 222 I CB 1.489 39.241 38.000 -0.414 0.000 1.366 222 I HN 0.523 nan 8.210 nan 0.000 0.467 223 P HA -0.005 nan 4.420 nan 0.000 0.262 223 P C -1.020 176.190 177.300 -0.149 0.000 1.199 223 P CA -0.035 62.939 63.100 -0.209 0.000 0.763 223 P CB 0.234 31.832 31.700 -0.170 0.000 0.790 224 K N 5.192 125.534 120.400 -0.097 0.000 2.427 224 K HA -0.113 4.207 4.320 -0.000 0.000 0.262 224 K C -1.934 174.619 176.600 -0.078 0.000 1.094 224 K CA -0.540 55.702 56.287 -0.076 0.000 1.184 224 K CB -0.449 32.020 32.500 -0.052 0.000 0.796 224 K HN 0.352 nan 8.250 nan 0.000 0.491 225 P HA -0.050 nan 4.420 nan 0.000 0.263 225 P C -2.407 174.852 177.300 -0.070 0.000 1.175 225 P CA -0.677 62.371 63.100 -0.087 0.000 0.761 225 P CB 0.005 31.642 31.700 -0.106 0.000 0.794 226 P HA 0.165 nan 4.420 nan 0.000 0.275 226 P C -0.537 176.725 177.300 -0.064 0.000 1.227 226 P CA 0.125 63.199 63.100 -0.044 0.000 0.781 226 P CB 0.743 32.428 31.700 -0.026 0.000 0.906 227 Q N 0.191 119.964 119.800 -0.046 0.000 2.359 227 Q HA 0.276 4.616 4.340 -0.000 0.000 0.275 227 Q C -0.179 175.802 176.000 -0.031 0.000 1.082 227 Q CA -0.998 54.776 55.803 -0.048 0.000 0.849 227 Q CB 1.870 30.584 28.738 -0.039 0.000 1.377 227 Q HN 0.459 nan 8.270 nan 0.000 0.452 228 E N 0.925 121.108 120.200 -0.030 0.000 2.414 228 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 228 E C -0.900 175.689 176.600 -0.018 0.000 1.000 228 E CA -0.297 56.092 56.400 -0.018 0.000 0.914 228 E CB 0.625 30.314 29.700 -0.018 0.000 0.948 228 E HN 0.375 nan 8.360 nan 0.000 0.444 229 V N 0.550 120.457 119.914 -0.012 0.000 3.160 229 V HA 0.548 4.667 4.120 -0.000 0.000 0.310 229 V C -0.661 175.412 176.094 -0.036 0.000 1.181 229 V CA -1.258 61.030 62.300 -0.020 0.000 1.047 229 V CB 1.694 33.514 31.823 -0.005 0.000 1.068 229 V HN 0.648 nan 8.190 nan 0.000 0.441 230 K N 1.543 121.909 120.400 -0.057 0.000 2.154 230 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 230 K C -2.549 174.005 176.600 -0.077 0.000 1.008 230 K CA -1.555 54.669 56.287 -0.104 0.000 0.937 230 K CB 0.839 33.254 32.500 -0.142 0.000 1.002 230 K HN 0.562 nan 8.250 nan 0.000 0.469 231 P HA -0.063 nan 4.420 nan 0.000 0.270 231 P C -0.841 176.475 177.300 0.027 0.000 1.223 231 P CA 0.160 63.227 63.100 -0.055 0.000 0.785 231 P CB 0.471 32.126 31.700 -0.075 0.000 0.923 232 H N 2.589 121.603 119.070 -0.093 0.000 2.467 232 H HA 0.209 4.765 4.556 -0.000 0.000 0.331 232 H C -1.812 173.342 175.328 -0.290 0.000 1.120 232 H CA -2.144 53.797 56.048 -0.178 0.000 1.270 232 H CB 1.581 31.271 29.762 -0.119 0.000 1.466 232 H HN 0.134 nan 8.280 nan 0.000 0.504 233 P HA -0.120 nan 4.420 nan 0.000 0.219 233 P C 0.061 176.973 177.300 -0.647 0.000 1.150 233 P CA 0.705 63.008 63.100 -1.327 0.000 0.814 233 P CB -0.307 29.892 31.700 -2.501 0.000 0.787 234 Y N 1.789 121.925 120.300 -0.273 0.000 2.770 234 Y HA 0.306 4.856 4.550 -0.000 0.000 0.342 234 Y C 1.541 177.515 175.900 0.123 0.000 1.221 234 Y CA 0.982 59.172 58.100 0.150 0.000 1.560 234 Y CB -0.776 37.915 38.460 0.385 0.000 1.213 234 Y HN 0.301 nan 8.280 nan 0.000 0.525 235 G N 3.386 111.868 108.800 -0.530 0.000 2.175 235 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 235 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 235 G C -0.133 174.674 174.900 -0.155 0.000 0.982 235 G CA -0.060 44.779 45.100 -0.435 0.000 0.641 235 G HN 0.744 nan 8.290 nan 0.000 0.527 236 V N 2.539 122.425 119.914 -0.046 0.000 2.599 236 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 236 V C 0.825 176.973 176.094 0.090 0.000 1.034 236 V CA 0.792 63.126 62.300 0.057 0.000 1.115 236 V CB 0.930 32.892 31.823 0.233 0.000 0.934 236 V HN 0.670 nan 8.190 nan 0.000 0.485 237 D N 4.117 124.553 120.400 0.059 0.000 2.440 237 D HA 0.341 4.981 4.640 -0.000 0.000 0.258 237 D C 0.982 177.316 176.300 0.057 0.000 1.092 237 D CA -0.825 53.203 54.000 0.047 0.000 1.016 237 D CB 0.815 41.631 40.800 0.026 0.000 1.141 237 D HN 0.239 nan 8.370 nan 0.000 0.552 238 R N -0.468 120.052 120.500 0.032 0.000 2.103 238 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 238 R C 1.563 177.883 176.300 0.032 0.000 1.142 238 R CA 1.647 57.761 56.100 0.023 0.000 0.960 238 R CB -0.236 30.068 30.300 0.006 0.000 0.858 238 R HN 0.580 nan 8.270 nan 0.000 0.439 239 E N 0.161 120.379 120.200 0.030 0.000 2.371 239 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 239 E C 1.497 178.121 176.600 0.041 0.000 1.012 239 E CA 0.528 56.944 56.400 0.026 0.000 0.860 239 E CB 0.306 30.015 29.700 0.015 0.000 0.811 239 E HN 0.285 nan 8.360 nan 0.000 0.502 240 E N -0.115 120.119 120.200 0.058 0.000 2.107 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 240 E C 1.666 178.342 176.600 0.126 0.000 0.982 240 E CA 0.515 56.959 56.400 0.073 0.000 0.809 240 E CB 0.129 29.868 29.700 0.065 0.000 0.756 240 E HN 0.231 nan 8.360 nan 0.000 0.459 241 I N 1.419 122.088 120.570 0.165 0.000 2.226 241 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 241 I C 2.026 178.234 176.117 0.152 0.000 1.100 241 I CA 1.504 62.951 61.300 0.246 0.000 1.374 241 I CB -0.666 37.453 38.000 0.199 0.000 1.057 241 I HN 0.112 nan 8.210 nan 0.000 0.413 242 K N 0.516 120.959 120.400 0.070 0.000 2.147 242 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 242 K C 2.093 178.714 176.600 0.034 0.000 1.049 242 K CA 1.178 57.481 56.287 0.026 0.000 0.936 242 K CB -0.081 32.423 32.500 0.007 0.000 0.722 242 K HN 0.295 nan 8.250 nan 0.000 0.446 243 I N 0.700 121.299 120.570 0.047 0.000 2.286 243 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 243 I C 1.933 178.084 176.117 0.056 0.000 1.104 243 I CA 0.620 61.941 61.300 0.035 0.000 1.397 243 I CB -0.102 37.911 38.000 0.022 0.000 1.072 243 I HN 0.071 nan 8.210 nan 0.000 0.417 244 L N 0.440 121.727 121.223 0.106 0.000 2.042 244 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 244 L C 2.412 179.412 176.870 0.216 0.000 1.076 244 L CA 1.989 56.920 54.840 0.152 0.000 0.749 244 L CB -0.926 41.271 42.059 0.231 0.000 0.893 244 L HN 0.232 nan 8.230 nan 0.000 0.432 245 I N -0.532 120.136 120.570 0.162 0.000 2.252 245 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 245 I C 1.925 178.048 176.117 0.009 0.000 1.102 245 I CA 0.988 62.307 61.300 0.032 0.000 1.385 245 I CB -0.267 37.663 38.000 -0.116 0.000 1.064 245 I HN 0.292 nan 8.210 nan 0.000 0.414 246 N N 0.918 119.623 118.700 0.007 0.000 2.244 246 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 246 N C 1.183 176.689 175.510 -0.006 0.000 1.016 246 N CA 1.026 54.071 53.050 -0.008 0.000 0.866 246 N CB -0.259 38.224 38.487 -0.007 0.000 0.980 246 N HN 0.349 nan 8.380 nan 0.000 0.430 247 N N -0.011 118.695 118.700 0.010 0.000 2.383 247 N HA 0.068 4.808 4.740 -0.000 0.000 0.192 247 N C -0.505 175.001 175.510 -0.007 0.000 1.141 247 N CA -0.106 52.945 53.050 0.001 0.000 0.851 247 N CB 0.448 38.937 38.487 0.004 0.000 0.976 247 N HN 0.194 nan 8.380 nan 0.000 0.465 248 L N 1.228 122.445 121.223 -0.009 0.000 2.426 248 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 248 L C 1.428 178.231 176.870 -0.112 0.000 1.169 248 L CA 0.053 54.857 54.840 -0.060 0.000 0.836 248 L CB 0.745 42.759 42.059 -0.075 0.000 1.112 248 L HN -0.046 nan 8.230 nan 0.000 0.465 249 K N 1.818 122.123 120.400 -0.158 0.000 2.361 249 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 249 K C 0.347 176.826 176.600 -0.201 0.000 1.032 249 K CA 0.146 56.350 56.287 -0.138 0.000 1.048 249 K CB 0.440 32.883 32.500 -0.094 0.000 0.842 249 K HN 0.432 nan 8.250 nan 0.000 0.526 250 R N 0.655 120.926 120.500 -0.382 0.000 2.873 250 R HA 0.191 4.531 4.340 -0.000 0.000 0.264 250 R C -0.756 175.300 176.300 -0.406 0.000 1.026 250 R CA -0.665 55.169 56.100 -0.444 0.000 1.002 250 R CB 0.674 30.542 30.300 -0.720 0.000 1.174 250 R HN -0.078 nan 8.270 nan 0.000 0.488 251 D N 1.064 121.336 120.400 -0.213 0.000 2.741 251 D HA 0.138 4.778 4.640 -0.000 0.000 0.233 251 D C -0.452 175.866 176.300 0.029 0.000 1.160 251 D CA -0.101 53.844 54.000 -0.090 0.000 1.003 251 D CB -0.189 40.588 40.800 -0.039 0.000 1.064 251 D HN 0.145 nan 8.370 nan 0.000 0.503 252 Y N 0.711 121.035 120.300 0.040 0.000 2.550 252 Y HA 0.096 4.646 4.550 -0.000 0.000 0.343 252 Y C 1.644 177.572 175.900 0.047 0.000 1.245 252 Y CA -0.958 57.181 58.100 0.067 0.000 1.462 252 Y CB 0.179 38.727 38.460 0.145 0.000 1.340 252 Y HN 0.142 nan 8.280 nan 0.000 0.604 253 T N -0.845 113.851 114.554 0.238 0.000 2.816 253 T HA 0.342 4.691 4.350 -0.000 0.000 0.282 253 T C 1.513 176.301 174.700 0.147 0.000 0.993 253 T CA -0.640 61.538 62.100 0.129 0.000 0.994 253 T CB 0.614 69.534 68.868 0.087 0.000 1.025 253 T HN 0.538 nan 8.240 nan 0.000 0.529 254 I N 0.252 120.880 120.570 0.096 0.000 2.226 254 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 254 I C 2.808 179.034 176.117 0.181 0.000 1.100 254 I CA 1.601 62.979 61.300 0.131 0.000 1.374 254 I CB -0.484 37.552 38.000 0.059 0.000 1.057 254 I HN 0.788 nan 8.210 nan 0.000 0.413 255 K N 1.414 121.874 120.400 0.099 0.000 2.057 255 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 255 K C 1.956 178.577 176.600 0.035 0.000 1.049 255 K CA 1.585 57.912 56.287 0.067 0.000 0.931 255 K CB -0.004 32.517 32.500 0.034 0.000 0.714 255 K HN 0.317 nan 8.250 nan 0.000 0.440 256 E N -0.334 119.866 120.200 0.000 0.000 2.110 256 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 256 E C 1.805 178.236 176.600 -0.281 0.000 0.988 256 E CA 1.208 57.501 56.400 -0.179 0.000 0.804 256 E CB -0.188 29.387 29.700 -0.209 0.000 0.745 256 E HN 0.318 nan 8.360 nan 0.000 0.458 257 F N 1.441 121.288 119.950 -0.171 0.000 2.102 257 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 257 F C 1.906 177.765 175.800 0.098 0.000 1.105 257 F CA 1.231 59.216 58.000 -0.026 0.000 1.239 257 F CB -0.190 38.898 39.000 0.147 0.000 0.991 257 F HN -0.090 nan 8.300 nan 0.000 0.474 258 L N -0.131 121.207 121.223 0.192 0.000 2.012 258 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 258 L C 2.648 179.573 176.870 0.091 0.000 1.073 258 L CA 1.699 56.659 54.840 0.200 0.000 0.748 258 L CB -0.926 41.234 42.059 0.169 0.000 0.891 258 L HN 0.307 nan 8.230 nan 0.000 0.431 259 V N -1.733 118.169 119.914 -0.020 0.000 2.788 259 V HA -0.057 4.063 4.120 -0.000 0.000 0.251 259 V C 1.774 177.796 176.094 -0.119 0.000 1.068 259 V CA 1.473 63.738 62.300 -0.058 0.000 1.090 259 V CB -0.355 31.436 31.823 -0.054 0.000 0.710 259 V HN 0.459 nan 8.190 nan 0.000 0.467 260 N N 0.105 118.674 118.700 -0.217 0.000 2.392 260 N HA 0.040 4.780 4.740 -0.000 0.000 0.177 260 N C 1.341 176.696 175.510 -0.257 0.000 1.066 260 N CA 0.737 53.647 53.050 -0.235 0.000 0.895 260 N CB 0.241 38.529 38.487 -0.332 0.000 0.988 260 N HN 0.552 nan 8.380 nan 0.000 0.457 261 E N -0.239 119.714 120.200 -0.413 0.000 2.460 261 E HA 0.182 4.532 4.350 -0.000 0.000 0.200 261 E C -0.392 175.692 176.600 -0.860 0.000 1.011 261 E CA 0.116 56.104 56.400 -0.687 0.000 0.912 261 E CB 0.406 29.416 29.700 -1.151 0.000 0.953 261 E HN 0.155 nan 8.360 nan 0.000 0.494 262 F N 0.613 120.380 119.950 -0.305 0.000 2.546 262 F HA 0.355 4.882 4.527 -0.000 0.000 0.320 262 F C 0.753 176.394 175.800 -0.265 0.000 1.076 262 F CA -0.934 56.878 58.000 -0.313 0.000 0.928 262 F CB 1.369 40.115 39.000 -0.423 0.000 1.189 262 F HN -0.350 nan 8.300 nan 0.000 0.465 263 Q N 0.333 120.094 119.800 -0.064 0.000 2.354 263 Q HA 0.262 4.602 4.340 -0.000 0.000 0.244 263 Q C 0.329 176.219 176.000 -0.184 0.000 0.969 263 Q CA 0.408 56.160 55.803 -0.085 0.000 0.885 263 Q CB 1.040 29.759 28.738 -0.032 0.000 1.241 263 Q HN 0.929 nan 8.270 nan 0.000 0.461 264 S N 0.515 116.148 115.700 -0.111 0.000 3.380 264 S HA -0.188 4.282 4.470 -0.000 0.000 0.300 264 S C -0.236 174.302 174.600 -0.104 0.000 1.255 264 S CA 0.695 58.832 58.200 -0.105 0.000 0.963 264 S CB -1.408 61.692 63.200 -0.168 0.000 1.106 264 S HN 0.591 nan 8.310 nan 0.000 0.629 265 I N 1.451 121.957 120.570 -0.106 0.000 2.420 265 I HA 0.538 4.708 4.170 -0.000 0.000 0.282 265 I C 0.866 176.972 176.117 -0.018 0.000 1.019 265 I CA -0.400 60.868 61.300 -0.053 0.000 1.130 265 I CB 1.420 39.361 38.000 -0.097 0.000 1.262 265 I HN 0.251 nan 8.210 nan 0.000 0.454 266 G N 3.157 111.963 108.800 0.010 0.000 2.642 266 G HA2 0.155 4.115 3.960 -0.000 0.000 0.291 266 G HA3 0.155 4.115 3.960 -0.000 0.000 0.291 266 G C 0.202 175.106 174.900 0.007 0.000 1.345 266 G CA -0.138 44.964 45.100 0.004 0.000 1.043 266 G HN 0.559 nan 8.290 nan 0.000 0.528 267 D N -1.207 119.195 120.400 0.004 0.000 2.104 267 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 267 D C 2.640 178.947 176.300 0.012 0.000 0.994 267 D CA 1.974 55.976 54.000 0.004 0.000 0.830 267 D CB 0.180 40.981 40.800 0.002 0.000 0.959 267 D HN 0.315 nan 8.370 nan 0.000 0.452 268 T N -1.089 113.476 114.554 0.019 0.000 2.674 268 T HA -0.130 4.219 4.350 -0.000 0.000 0.265 268 T C 1.980 176.698 174.700 0.030 0.000 1.039 268 T CA 1.692 63.807 62.100 0.025 0.000 1.150 268 T CB -0.691 68.196 68.868 0.031 0.000 0.864 268 T HN 0.130 nan 8.240 nan 0.000 0.427 269 T N 2.005 116.585 114.554 0.044 0.000 2.737 269 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 269 T C 2.303 176.995 174.700 -0.013 0.000 1.040 269 T CA 1.231 63.357 62.100 0.044 0.000 1.142 269 T CB -0.535 68.395 68.868 0.104 0.000 0.861 269 T HN 0.431 nan 8.240 nan 0.000 0.456 270 A N 1.535 124.358 122.820 0.006 0.000 1.972 270 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 270 A C 2.102 179.686 177.584 -0.001 0.000 1.169 270 A CA 1.606 53.647 52.037 0.006 0.000 0.635 270 A CB -0.484 18.527 19.000 0.018 0.000 0.810 270 A HN 0.336 nan 8.150 nan 0.000 0.446 271 D N -0.133 120.268 120.400 0.002 0.000 2.117 271 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 271 D C 1.951 178.248 176.300 -0.005 0.000 0.982 271 D CA 1.225 55.227 54.000 0.003 0.000 0.828 271 D CB -0.224 40.582 40.800 0.009 0.000 0.967 271 D HN 0.452 nan 8.370 nan 0.000 0.464 272 K N 0.274 120.668 120.400 -0.009 0.000 2.032 272 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 272 K C 2.113 178.676 176.600 -0.061 0.000 1.048 272 K CA 0.626 56.907 56.287 -0.009 0.000 0.927 272 K CB -0.019 32.505 32.500 0.041 0.000 0.712 272 K HN 0.101 nan 8.250 nan 0.000 0.441 273 I N 1.514 121.999 120.570 -0.141 0.000 2.163 273 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 273 I C 2.313 178.395 176.117 -0.059 0.000 1.085 273 I CA 1.496 62.710 61.300 -0.143 0.000 1.347 273 I CB -0.978 36.974 38.000 -0.080 0.000 1.044 273 I HN 0.190 nan 8.210 nan 0.000 0.408 274 L N 0.048 121.252 121.223 -0.032 0.000 2.093 274 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 274 L C 2.502 179.361 176.870 -0.018 0.000 1.085 274 L CA 1.252 56.080 54.840 -0.020 0.000 0.755 274 L CB -0.486 41.571 42.059 -0.003 0.000 0.904 274 L HN 0.268 nan 8.230 nan 0.000 0.435 275 E N 0.276 120.468 120.200 -0.013 0.000 2.150 275 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 275 E C 2.270 178.868 176.600 -0.003 0.000 0.985 275 E CA 0.805 57.203 56.400 -0.004 0.000 0.814 275 E CB 0.100 29.802 29.700 0.003 0.000 0.752 275 E HN 0.443 nan 8.360 nan 0.000 0.466 276 L N -0.425 120.795 121.223 -0.006 0.000 2.209 276 L HA 0.065 4.404 4.340 -0.000 0.000 0.207 276 L C 2.286 179.151 176.870 -0.008 0.000 1.094 276 L CA 0.733 55.576 54.840 0.005 0.000 0.790 276 L CB -0.047 42.027 42.059 0.025 0.000 0.932 276 L HN 0.142 nan 8.230 nan 0.000 0.447 277 A N -0.429 122.373 122.820 -0.029 0.000 2.169 277 A HA 0.253 4.573 4.320 -0.000 0.000 0.212 277 A C 1.588 179.150 177.584 -0.037 0.000 1.153 277 A CA 0.725 52.734 52.037 -0.046 0.000 0.756 277 A CB -0.382 18.566 19.000 -0.087 0.000 0.813 277 A HN 0.460 nan 8.150 nan 0.000 0.471 278 G N -0.790 107.995 108.800 -0.026 0.000 2.248 278 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.263 278 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.263 278 G C -0.233 174.652 174.900 -0.025 0.000 1.082 278 G CA 0.383 45.471 45.100 -0.021 0.000 0.863 278 G HN 0.477 nan 8.290 nan 0.000 0.495 279 L N -0.888 120.320 121.223 -0.026 0.000 2.342 279 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 279 L C 0.575 177.437 176.870 -0.013 0.000 1.008 279 L CA -1.122 53.703 54.840 -0.025 0.000 0.818 279 L CB 1.819 43.858 42.059 -0.033 0.000 1.296 279 L HN 0.010 nan 8.230 nan 0.000 0.427 280 K N 2.606 123.000 120.400 -0.011 0.000 2.258 280 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 280 K C -1.720 174.882 176.600 0.004 0.000 1.051 280 K CA -1.526 54.759 56.287 -0.003 0.000 0.923 280 K CB 1.379 33.876 32.500 -0.004 0.000 1.046 280 K HN 0.226 nan 8.250 nan 0.000 0.474 281 P HA -0.173 nan 4.420 nan 0.000 0.216 281 P C 0.151 177.466 177.300 0.023 0.000 1.150 281 P CA 1.278 64.389 63.100 0.018 0.000 0.843 281 P CB 0.278 31.987 31.700 0.015 0.000 0.787 282 N N -1.131 117.580 118.700 0.018 0.000 2.322 282 N HA 0.007 4.747 4.740 -0.000 0.000 0.194 282 N C 0.501 176.022 175.510 0.019 0.000 1.126 282 N CA 0.173 53.236 53.050 0.022 0.000 0.845 282 N CB -0.164 38.334 38.487 0.018 0.000 0.976 282 N HN 0.257 nan 8.380 nan 0.000 0.475 283 K N 1.584 121.991 120.400 0.012 0.000 2.326 283 K HA 0.041 4.361 4.320 -0.000 0.000 0.275 283 K C -0.047 176.558 176.600 0.007 0.000 1.018 283 K CA -0.273 56.016 56.287 0.003 0.000 0.962 283 K CB 0.638 33.133 32.500 -0.010 0.000 0.953 283 K HN -0.241 nan 8.250 nan 0.000 0.475 284 K N 3.632 124.032 120.400 0.001 0.000 2.322 284 K HA 0.018 4.338 4.320 -0.000 0.000 0.283 284 K C 1.348 177.925 176.600 -0.038 0.000 1.042 284 K CA -0.020 56.269 56.287 0.002 0.000 0.958 284 K CB 1.185 33.683 32.500 -0.002 0.000 0.984 284 K HN 0.539 nan 8.250 nan 0.000 0.473 285 V N 1.938 121.817 119.914 -0.059 0.000 2.380 285 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 285 V C 1.731 177.719 176.094 -0.177 0.000 1.063 285 V CA 1.450 63.636 62.300 -0.190 0.000 1.055 285 V CB -0.771 30.784 31.823 -0.446 0.000 0.657 285 V HN 0.666 nan 8.190 nan 0.000 0.455 286 K N 0.957 121.285 120.400 -0.119 0.000 2.360 286 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 286 K C 1.412 177.966 176.600 -0.077 0.000 1.046 286 K CA 1.372 57.601 56.287 -0.096 0.000 0.940 286 K CB -0.325 32.135 32.500 -0.068 0.000 0.748 286 K HN 0.510 nan 8.250 nan 0.000 0.465 287 N N 0.498 119.156 118.700 -0.070 0.000 2.280 287 N HA 0.071 4.811 4.740 -0.000 0.000 0.192 287 N C -0.007 175.467 175.510 -0.059 0.000 1.109 287 N CA 0.092 53.110 53.050 -0.054 0.000 0.855 287 N CB 0.269 38.733 38.487 -0.039 0.000 0.974 287 N HN 0.100 nan 8.380 nan 0.000 0.482 288 L N 1.948 123.123 121.223 -0.081 0.000 2.578 288 L HA -0.032 4.308 4.340 -0.000 0.000 0.279 288 L C 1.189 178.021 176.870 -0.064 0.000 1.227 288 L CA 0.239 55.031 54.840 -0.080 0.000 0.900 288 L CB 0.100 42.091 42.059 -0.113 0.000 1.144 288 L HN 0.175 nan 8.230 nan 0.000 0.496 289 T N -1.050 113.473 114.554 -0.053 0.000 2.816 289 T HA 0.108 4.458 4.350 -0.000 0.000 0.282 289 T C 0.916 175.590 174.700 -0.044 0.000 0.993 289 T CA -0.752 61.322 62.100 -0.043 0.000 0.994 289 T CB 1.390 70.237 68.868 -0.035 0.000 1.025 289 T HN 0.586 nan 8.240 nan 0.000 0.529 290 E N 0.340 120.519 120.200 -0.036 0.000 2.118 290 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 290 E C 1.879 178.458 176.600 -0.033 0.000 0.992 290 E CA 1.496 57.877 56.400 -0.033 0.000 0.804 290 E CB -0.169 29.516 29.700 -0.025 0.000 0.741 290 E HN 0.810 nan 8.360 nan 0.000 0.458 291 E N -0.062 120.119 120.200 -0.032 0.000 2.358 291 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 291 E C 1.555 178.132 176.600 -0.039 0.000 1.010 291 E CA 0.667 57.049 56.400 -0.031 0.000 0.856 291 E CB 0.042 29.728 29.700 -0.025 0.000 0.795 291 E HN 0.347 nan 8.360 nan 0.000 0.504 292 E N 0.245 120.417 120.200 -0.046 0.000 2.112 292 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 292 E C 1.910 178.464 176.600 -0.078 0.000 0.979 292 E CA 0.437 56.802 56.400 -0.059 0.000 0.814 292 E CB -0.009 29.655 29.700 -0.059 0.000 0.762 292 E HN 0.250 nan 8.360 nan 0.000 0.460 293 I N 1.091 121.617 120.570 -0.072 0.000 2.226 293 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 293 I C 2.380 178.448 176.117 -0.082 0.000 1.100 293 I CA 1.138 62.390 61.300 -0.080 0.000 1.374 293 I CB -0.357 37.609 38.000 -0.055 0.000 1.057 293 I HN 0.096 nan 8.210 nan 0.000 0.413 294 T N 0.109 114.628 114.554 -0.058 0.000 2.699 294 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 294 T C 2.058 176.720 174.700 -0.063 0.000 1.036 294 T CA 1.436 63.508 62.100 -0.048 0.000 1.147 294 T CB -0.288 68.562 68.868 -0.031 0.000 0.862 294 T HN 0.278 nan 8.240 nan 0.000 0.446 295 R N 0.154 120.612 120.500 -0.071 0.000 2.092 295 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 295 R C 2.452 178.675 176.300 -0.128 0.000 1.119 295 R CA 0.769 56.825 56.100 -0.074 0.000 0.970 295 R CB -0.359 29.903 30.300 -0.063 0.000 0.864 295 R HN 0.339 nan 8.270 nan 0.000 0.440 296 L N 0.437 121.539 121.223 -0.201 0.000 2.027 296 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 296 L C 2.047 178.607 176.870 -0.517 0.000 1.074 296 L CA 1.416 56.015 54.840 -0.401 0.000 0.745 296 L CB -0.239 41.559 42.059 -0.434 0.000 0.898 296 L HN 0.113 nan 8.230 nan 0.000 0.433 297 V N -0.068 119.668 119.914 -0.296 0.000 2.295 297 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 297 V C 2.579 178.669 176.094 -0.008 0.000 1.049 297 V CA 1.612 63.835 62.300 -0.129 0.000 1.024 297 V CB -0.530 31.266 31.823 -0.046 0.000 0.648 297 V HN 0.432 nan 8.190 nan 0.000 0.447 298 E N 0.112 120.302 120.200 -0.018 0.000 2.077 298 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 298 E C 2.354 179.001 176.600 0.078 0.000 0.989 298 E CA 1.840 58.261 56.400 0.033 0.000 0.800 298 E CB -0.647 29.062 29.700 0.015 0.000 0.746 298 E HN 0.584 nan 8.360 nan 0.000 0.452 299 T N 1.265 115.841 114.554 0.037 0.000 2.746 299 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 299 T C 1.551 176.416 174.700 0.275 0.000 1.039 299 T CA 0.717 62.872 62.100 0.092 0.000 1.142 299 T CB -0.239 68.623 68.868 -0.010 0.000 0.866 299 T HN 0.047 nan 8.240 nan 0.000 0.444 300 F N 1.794 121.798 119.950 0.090 0.000 2.171 300 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 300 F C 2.281 178.270 175.800 0.315 0.000 1.090 300 F CA 0.620 58.741 58.000 0.200 0.000 1.293 300 F CB -0.633 38.378 39.000 0.019 0.000 1.013 300 F HN 0.160 nan 8.300 nan 0.000 0.486 301 K N 0.284 120.906 120.400 0.370 0.000 2.288 301 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 301 K C 1.528 178.353 176.600 0.375 0.000 1.048 301 K CA 1.105 57.562 56.287 0.285 0.000 0.956 301 K CB 0.088 32.666 32.500 0.130 0.000 0.746 301 K HN 0.133 nan 8.250 nan 0.000 0.461 302 K N -0.431 120.149 120.400 0.300 0.000 2.402 302 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 302 K C -0.611 176.093 176.600 0.174 0.000 1.056 302 K CA -0.382 56.035 56.287 0.218 0.000 1.069 302 K CB 0.446 33.031 32.500 0.141 0.000 0.888 302 K HN 0.025 nan 8.250 nan 0.000 0.546 303 Y N 2.653 122.980 120.300 0.046 0.000 2.544 303 Y HA -0.086 4.464 4.550 -0.000 0.000 0.330 303 Y C 0.846 176.626 175.900 -0.200 0.000 1.136 303 Y CA 0.767 58.767 58.100 -0.167 0.000 1.417 303 Y CB 0.549 38.747 38.460 -0.435 0.000 1.229 303 Y HN 0.046 nan 8.280 nan 0.000 0.532 304 E N 2.668 122.491 120.200 -0.628 0.000 2.479 304 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 304 E C 0.006 176.270 176.600 -0.560 0.000 1.049 304 E CA 0.355 56.482 56.400 -0.454 0.000 0.870 304 E CB 0.384 29.904 29.700 -0.301 0.000 0.944 304 E HN 0.604 nan 8.360 nan 0.000 0.492 305 D N -0.368 119.386 120.400 -1.077 0.000 2.670 305 D HA 0.069 4.709 4.640 -0.000 0.000 0.255 305 D C -0.958 175.224 176.300 -0.196 0.000 1.286 305 D CA -0.300 53.333 54.000 -0.613 0.000 0.830 305 D CB -0.017 40.426 40.800 -0.595 0.000 1.065 305 D HN -0.129 nan 8.370 nan 0.000 0.486 306 F N 1.264 121.244 119.950 0.050 0.000 2.427 306 F HA 0.368 4.895 4.527 -0.000 0.000 0.352 306 F C 1.418 177.287 175.800 0.115 0.000 1.100 306 F CA -0.572 57.532 58.000 0.174 0.000 1.191 306 F CB 0.553 39.675 39.000 0.204 0.000 1.128 306 F HN -0.287 nan 8.300 nan 0.000 0.533 307 R N 1.513 122.206 120.500 0.323 0.000 2.623 307 R HA 0.154 4.494 4.340 -0.000 0.000 0.271 307 R C 0.320 176.762 176.300 0.238 0.000 1.043 307 R CA -0.170 56.044 56.100 0.190 0.000 1.083 307 R CB 0.364 30.737 30.300 0.122 0.000 0.974 307 R HN 0.624 nan 8.270 nan 0.000 0.436 308 S N 3.665 119.435 115.700 0.117 0.000 2.566 308 S HA 0.067 4.537 4.470 -0.000 0.000 0.280 308 S C -2.043 172.589 174.600 0.054 0.000 1.343 308 S CA -0.895 57.325 58.200 0.033 0.000 1.036 308 S CB 0.378 63.552 63.200 -0.042 0.000 0.866 308 S HN 0.416 nan 8.310 nan 0.000 0.526 309 P HA 0.087 nan 4.420 nan 0.000 0.269 309 P C -0.323 176.976 177.300 -0.001 0.000 1.209 309 P CA -0.216 62.905 63.100 0.034 0.000 0.776 309 P CB 0.354 32.027 31.700 -0.045 0.000 0.876 310 S N 2.099 117.807 115.700 0.013 0.000 2.593 310 S HA 0.041 4.511 4.470 -0.000 0.000 0.300 310 S C 1.431 176.021 174.600 -0.016 0.000 1.267 310 S CA 0.170 58.368 58.200 -0.003 0.000 1.065 310 S CB -0.279 62.920 63.200 -0.000 0.000 0.807 310 S HN 0.476 nan 8.310 nan 0.000 0.499 311 A N 3.864 126.671 122.820 -0.023 0.000 2.119 311 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 311 A C 1.421 178.993 177.584 -0.019 0.000 1.152 311 A CA 0.866 52.886 52.037 -0.029 0.000 0.708 311 A CB -0.147 18.835 19.000 -0.031 0.000 0.805 311 A HN 0.885 nan 8.150 nan 0.000 0.460 312 D N -0.025 120.366 120.400 -0.015 0.000 2.342 312 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 312 D C 1.209 177.503 176.300 -0.011 0.000 1.101 312 D CA 0.849 54.841 54.000 -0.014 0.000 0.837 312 D CB 0.207 40.998 40.800 -0.016 0.000 0.938 312 D HN 0.545 nan 8.370 nan 0.000 0.508 313 S N -0.571 115.126 115.700 -0.005 0.000 2.575 313 S HA 0.178 4.648 4.470 -0.000 0.000 0.215 313 S C 0.796 175.402 174.600 0.011 0.000 0.966 313 S CA -0.175 58.027 58.200 0.002 0.000 0.911 313 S CB 0.534 63.740 63.200 0.010 0.000 0.780 313 S HN 0.092 nan 8.310 nan 0.000 0.514 314 L N -0.006 121.222 121.223 0.008 0.000 2.303 314 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 314 L C -0.494 176.387 176.870 0.018 0.000 1.034 314 L CA -0.756 54.096 54.840 0.020 0.000 0.832 314 L CB 2.167 44.239 42.059 0.022 0.000 1.403 314 L HN 0.005 nan 8.230 nan 0.000 0.419 315 S N 0.704 116.426 115.700 0.037 0.000 2.596 315 S HA 0.648 5.118 4.470 -0.000 0.000 0.318 315 S C -0.762 173.893 174.600 0.092 0.000 1.097 315 S CA -0.598 57.629 58.200 0.045 0.000 1.080 315 S CB 1.184 64.407 63.200 0.039 0.000 0.991 315 S HN 0.403 nan 8.310 nan 0.000 0.471 316 V N 3.953 123.915 119.914 0.079 0.000 2.975 316 V HA 0.631 4.751 4.120 -0.000 0.000 0.318 316 V C 1.058 177.205 176.094 0.088 0.000 1.077 316 V CA -0.524 61.852 62.300 0.127 0.000 1.000 316 V CB 1.106 32.978 31.823 0.081 0.000 1.066 316 V HN 0.867 nan 8.190 nan 0.000 0.452 317 I N 1.678 122.292 120.570 0.074 0.000 2.233 317 I HA 0.352 4.522 4.170 -0.000 0.000 0.243 317 I C 1.359 177.462 176.117 -0.023 0.000 1.093 317 I CA 1.776 63.045 61.300 -0.051 0.000 1.380 317 I CB -0.462 37.408 38.000 -0.216 0.000 1.067 317 I HN 1.206 nan 8.210 nan 0.000 0.413 318 G N 0.823 109.623 108.800 -0.001 0.000 2.784 318 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 318 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 318 G C 0.111 174.998 174.900 -0.021 0.000 1.156 318 G CA -0.354 44.742 45.100 -0.007 0.000 0.757 318 G HN 0.308 nan 8.290 nan 0.000 0.642 319 E N 0.507 120.697 120.200 -0.017 0.000 2.049 319 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 319 E C 1.844 178.423 176.600 -0.036 0.000 1.007 319 E CA 1.601 57.986 56.400 -0.025 0.000 0.809 319 E CB -0.031 29.656 29.700 -0.022 0.000 0.749 319 E HN 0.609 nan 8.360 nan 0.000 0.450 320 D N 0.834 121.215 120.400 -0.031 0.000 2.126 320 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 320 D C 2.014 178.290 176.300 -0.040 0.000 1.001 320 D CA 0.853 54.834 54.000 -0.033 0.000 0.841 320 D CB -0.310 40.476 40.800 -0.024 0.000 0.949 320 D HN 0.114 nan 8.370 nan 0.000 0.446 321 L N 0.508 121.705 121.223 -0.043 0.000 2.093 321 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 321 L C 2.421 179.246 176.870 -0.074 0.000 1.085 321 L CA 0.681 55.485 54.840 -0.059 0.000 0.755 321 L CB -0.138 41.882 42.059 -0.065 0.000 0.904 321 L HN 0.047 nan 8.230 nan 0.000 0.435 322 I N -0.303 120.223 120.570 -0.073 0.000 2.179 322 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 322 I C 2.380 178.467 176.117 -0.050 0.000 1.088 322 I CA 1.411 62.667 61.300 -0.074 0.000 1.357 322 I CB -0.260 37.706 38.000 -0.058 0.000 1.051 322 I HN 0.284 nan 8.210 nan 0.000 0.409 323 E N 0.433 120.601 120.200 -0.053 0.000 2.106 323 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 323 E C 2.139 178.716 176.600 -0.038 0.000 0.984 323 E CA 1.013 57.379 56.400 -0.058 0.000 0.806 323 E CB -0.112 29.540 29.700 -0.079 0.000 0.750 323 E HN 0.292 nan 8.360 nan 0.000 0.458 324 L N 0.542 121.742 121.223 -0.038 0.000 2.083 324 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 324 L C 2.145 179.002 176.870 -0.022 0.000 1.083 324 L CA 2.048 56.870 54.840 -0.031 0.000 0.752 324 L CB -0.656 41.380 42.059 -0.038 0.000 0.899 324 L HN 0.083 nan 8.230 nan 0.000 0.433 325 G N -0.732 108.052 108.800 -0.027 0.000 2.402 325 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 325 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 325 G C 1.581 176.516 174.900 0.058 0.000 1.162 325 G CA 0.904 45.998 45.100 -0.011 0.000 0.777 325 G HN 0.400 nan 8.290 nan 0.000 0.539 326 L N -0.195 121.083 121.223 0.091 0.000 2.027 326 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 326 L C 2.993 179.988 176.870 0.208 0.000 1.074 326 L CA 1.240 56.210 54.840 0.218 0.000 0.745 326 L CB -0.328 41.802 42.059 0.119 0.000 0.898 326 L HN 0.179 nan 8.230 nan 0.000 0.433 327 K N 0.287 120.738 120.400 0.086 0.000 2.009 327 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 327 K C 2.129 178.757 176.600 0.048 0.000 1.049 327 K CA 1.714 58.039 56.287 0.064 0.000 0.929 327 K CB -0.126 32.385 32.500 0.018 0.000 0.714 327 K HN 0.006 nan 8.250 nan 0.000 0.440 328 K N 1.149 121.559 120.400 0.017 0.000 2.044 328 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 328 K C 1.740 178.303 176.600 -0.062 0.000 1.049 328 K CA 1.440 57.720 56.287 -0.013 0.000 0.927 328 K CB -0.052 32.438 32.500 -0.016 0.000 0.713 328 K HN 0.021 nan 8.250 nan 0.000 0.443 329 I N -0.439 120.058 120.570 -0.122 0.000 2.716 329 I HA -0.050 4.120 4.170 -0.000 0.000 0.259 329 I C 1.374 177.150 176.117 -0.567 0.000 1.172 329 I CA 1.126 62.196 61.300 -0.383 0.000 1.478 329 I CB -0.657 37.011 38.000 -0.552 0.000 1.104 329 I HN 0.089 nan 8.210 nan 0.000 0.439 330 F N 0.075 120.024 119.950 -0.002 0.000 2.667 330 F HA 0.182 4.709 4.527 -0.000 0.000 0.288 330 F C 0.989 176.785 175.800 -0.007 0.000 1.086 330 F CA -0.091 57.904 58.000 -0.009 0.000 1.297 330 F CB -0.307 38.684 39.000 -0.015 0.000 1.059 330 F HN 0.086 nan 8.300 nan 0.000 0.624 331 N N 0.795 119.587 118.700 0.153 0.000 2.708 331 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 331 N C -2.973 172.598 175.510 0.102 0.000 1.046 331 N CA 0.125 53.231 53.050 0.093 0.000 0.715 331 N CB -0.794 37.728 38.487 0.059 0.000 0.895 331 N HN 0.101 nan 8.380 nan 0.000 0.545 332 P HA 0.326 nan 4.420 nan 0.000 0.281 332 P C -0.103 177.260 177.300 0.104 0.000 1.281 332 P CA -0.301 62.855 63.100 0.093 0.000 0.811 332 P CB 0.813 32.556 31.700 0.070 0.000 1.154 333 D N -1.075 119.423 120.400 0.163 0.000 2.234 333 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 333 D C 0.172 176.557 176.300 0.142 0.000 0.962 333 D CA 1.434 55.558 54.000 0.206 0.000 0.855 333 D CB -0.080 40.933 40.800 0.355 0.000 0.951 333 D HN 0.275 nan 8.370 nan 0.000 0.500 334 F N -0.149 119.718 119.950 -0.139 0.000 2.588 334 F HA 0.564 5.090 4.527 -0.000 0.000 0.310 334 F C -1.631 174.075 175.800 -0.156 0.000 1.082 334 F CA -1.112 56.675 58.000 -0.356 0.000 0.929 334 F CB 1.901 40.328 39.000 -0.954 0.000 1.254 334 F HN -0.187 nan 8.300 nan 0.000 0.455 335 A N 3.306 125.524 122.820 -1.004 0.000 2.512 335 A HA 0.881 5.201 4.320 -0.000 0.000 0.294 335 A C -1.936 175.135 177.584 -0.855 0.000 1.054 335 A CA 0.034 51.671 52.037 -0.666 0.000 0.756 335 A CB 0.837 19.658 19.000 -0.298 0.000 1.293 335 A HN 1.689 nan 8.150 nan 0.000 0.395 336 A N 1.110 123.592 122.820 -0.563 0.000 2.566 336 A HA 1.029 5.349 4.320 -0.000 0.000 0.292 336 A C -0.186 177.320 177.584 -0.130 0.000 1.112 336 A CA 0.051 51.889 52.037 -0.332 0.000 0.707 336 A CB 1.486 20.351 19.000 -0.225 0.000 1.302 336 A HN 2.499 nan 8.150 nan 0.000 0.409 337 S N -0.641 115.016 115.700 -0.072 0.000 2.615 337 S HA 0.789 5.259 4.470 -0.000 0.000 0.269 337 S C -1.343 173.251 174.600 -0.010 0.000 1.161 337 S CA -0.472 57.709 58.200 -0.031 0.000 0.817 337 S CB 1.277 64.453 63.200 -0.040 0.000 1.131 337 S HN 2.114 nan 8.310 nan 0.000 0.467 338 I N 0.501 121.072 120.570 0.002 0.000 2.644 338 I HA 0.583 4.753 4.170 -0.000 0.000 0.291 338 I C -1.213 174.908 176.117 0.007 0.000 1.180 338 I CA 0.061 61.363 61.300 0.004 0.000 1.040 338 I CB 2.209 40.214 38.000 0.009 0.000 1.255 338 I HN 0.808 nan 8.210 nan 0.000 0.422 339 T N 7.188 121.742 114.554 0.000 0.000 2.781 339 T HA 0.445 4.795 4.350 -0.000 0.000 0.305 339 T C 0.270 174.960 174.700 -0.016 0.000 1.001 339 T CA -0.478 61.622 62.100 -0.000 0.000 0.950 339 T CB 0.184 69.052 68.868 -0.000 0.000 0.955 339 T HN 0.424 nan 8.240 nan 0.000 0.471 340 R N 2.396 122.881 120.500 -0.025 0.000 2.679 340 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 340 R C 0.468 176.723 176.300 -0.075 0.000 1.076 340 R CA -0.344 55.727 56.100 -0.048 0.000 1.160 340 R CB 0.765 31.032 30.300 -0.055 0.000 1.054 340 R HN 0.510 nan 8.270 nan 0.000 0.507 341 K N 2.282 122.631 120.400 -0.086 0.000 2.295 341 K HA 0.138 4.458 4.320 -0.000 0.000 0.270 341 K C -2.109 174.390 176.600 -0.168 0.000 1.011 341 K CA -1.325 54.901 56.287 -0.102 0.000 0.953 341 K CB 0.125 32.575 32.500 -0.083 0.000 0.956 341 K HN 0.304 nan 8.250 nan 0.000 0.477 342 P HA 0.040 nan 4.420 nan 0.000 0.269 342 P C -0.556 176.531 177.300 -0.354 0.000 1.215 342 P CA 0.122 63.070 63.100 -0.253 0.000 0.780 342 P CB 0.688 32.293 31.700 -0.158 0.000 0.898 343 K N 0.260 120.310 120.400 -0.582 0.000 2.175 343 K HA 0.870 5.190 4.320 -0.000 0.000 0.257 343 K C -1.232 175.133 176.600 -0.392 0.000 1.026 343 K CA -0.923 55.024 56.287 -0.567 0.000 0.866 343 K CB 1.855 33.910 32.500 -0.741 0.000 1.474 343 K HN 0.428 nan 8.250 nan 0.000 0.442 344 A N 0.643 123.456 122.820 -0.012 0.000 2.486 344 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 344 A C -1.926 176.115 177.584 0.761 0.000 1.048 344 A CA -0.698 51.533 52.037 0.324 0.000 0.696 344 A CB 1.047 19.976 19.000 -0.120 0.000 1.278 344 A HN 0.683 nan 8.150 nan 0.000 0.405 345 Y N 0.057 120.645 120.300 0.480 0.000 2.421 345 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 345 Y C 0.173 176.189 175.900 0.193 0.000 0.996 345 Y CA -0.893 57.383 58.100 0.292 0.000 1.046 345 Y CB 1.409 39.878 38.460 0.015 0.000 1.226 345 Y HN 0.865 nan 8.280 nan 0.000 0.445 346 Q N 3.772 123.487 119.800 -0.142 0.000 2.416 346 Q HA -0.255 4.085 4.340 -0.000 0.000 0.319 346 Q C 1.180 176.955 176.000 -0.376 0.000 1.318 346 Q CA 1.293 56.943 55.803 -0.254 0.000 0.915 346 Q CB -1.775 26.835 28.738 -0.213 0.000 1.184 346 Q HN 1.736 nan 8.270 nan 0.000 0.444 347 G N -0.778 107.866 108.800 -0.260 0.000 2.212 347 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.266 347 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.266 347 G C -0.097 174.593 174.900 -0.351 0.000 0.978 347 G CA 0.506 45.440 45.100 -0.277 0.000 0.632 347 G HN 0.654 nan 8.290 nan 0.000 0.537 348 H N 0.945 119.936 119.070 -0.131 0.000 2.459 348 H HA 0.406 4.962 4.556 -0.000 0.000 0.332 348 H C -2.511 172.900 175.328 0.138 0.000 1.094 348 H CA -1.829 54.188 56.048 -0.052 0.000 1.224 348 H CB 1.792 31.443 29.762 -0.184 0.000 1.449 348 H HN 0.117 nan 8.280 nan 0.000 0.484 349 P HA 0.077 nan 4.420 nan 0.000 0.271 349 P C -0.666 176.836 177.300 0.336 0.000 1.218 349 P CA 0.058 63.266 63.100 0.181 0.000 0.780 349 P CB 0.302 32.053 31.700 0.084 0.000 0.901 350 F N 0.561 120.558 119.950 0.078 0.000 2.641 350 F HA 0.732 5.259 4.527 -0.000 0.000 0.308 350 F C -1.802 173.995 175.800 -0.005 0.000 1.105 350 F CA -1.212 56.821 58.000 0.054 0.000 0.964 350 F CB 1.127 40.185 39.000 0.097 0.000 1.294 350 F HN 0.054 nan 8.300 nan 0.000 0.442 351 I N 3.196 123.767 120.570 0.001 0.000 2.545 351 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 351 I C -1.127 174.986 176.117 -0.007 0.000 1.040 351 I CA -1.321 59.913 61.300 -0.111 0.000 1.068 351 I CB 2.309 40.258 38.000 -0.084 0.000 1.251 351 I HN 0.541 nan 8.210 nan 0.000 0.424 352 V N 5.785 125.697 119.914 -0.004 0.000 2.435 352 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 352 V C -0.271 175.833 176.094 0.016 0.000 1.030 352 V CA -0.538 61.783 62.300 0.035 0.000 0.881 352 V CB 1.694 33.571 31.823 0.090 0.000 0.983 352 V HN 0.674 nan 8.190 nan 0.000 0.445 353 E N 3.073 123.299 120.200 0.045 0.000 2.222 353 E HA 0.792 5.142 4.350 -0.000 0.000 0.267 353 E C -0.694 175.960 176.600 0.089 0.000 0.884 353 E CA -0.689 55.753 56.400 0.071 0.000 0.764 353 E CB 2.475 32.247 29.700 0.119 0.000 1.169 353 E HN 0.769 nan 8.360 nan 0.000 0.413 354 A N 1.796 124.653 122.820 0.063 0.000 2.435 354 A HA 0.861 5.181 4.320 -0.000 0.000 0.304 354 A C -0.501 177.111 177.584 0.048 0.000 1.064 354 A CA -0.496 51.582 52.037 0.068 0.000 0.727 354 A CB 1.975 21.012 19.000 0.062 0.000 1.284 354 A HN 0.607 nan 8.150 nan 0.000 0.415 355 G N -0.793 108.036 108.800 0.049 0.000 2.612 355 G HA2 0.665 4.624 3.960 -0.000 0.000 0.298 355 G HA3 0.665 4.624 3.960 -0.000 0.000 0.298 355 G C -1.769 173.143 174.900 0.020 0.000 1.336 355 G CA -0.557 44.555 45.100 0.019 0.000 0.953 355 G HN 1.631 nan 8.290 nan 0.000 0.482 356 V N 0.195 120.109 119.914 -0.000 0.000 2.733 356 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 356 V C -0.626 175.459 176.094 -0.015 0.000 1.084 356 V CA -0.158 62.153 62.300 0.017 0.000 0.905 356 V CB 1.523 33.415 31.823 0.114 0.000 1.010 356 V HN 1.588 nan 8.190 nan 0.000 0.424 357 A N 5.911 128.710 122.820 -0.035 0.000 2.401 357 A HA 0.965 5.285 4.320 -0.000 0.000 0.310 357 A C -1.567 176.065 177.584 0.079 0.000 1.075 357 A CA -0.565 51.457 52.037 -0.025 0.000 0.746 357 A CB 1.676 20.601 19.000 -0.124 0.000 1.277 357 A HN 1.361 nan 8.150 nan 0.000 0.425 358 F N 1.156 121.105 119.950 -0.001 0.000 2.591 358 F HA 0.587 5.114 4.527 -0.000 0.000 0.309 358 F C 0.579 176.411 175.800 0.054 0.000 1.098 358 F CA 0.860 58.879 58.000 0.033 0.000 0.937 358 F CB 1.727 40.790 39.000 0.105 0.000 1.250 358 F HN 1.709 nan 8.300 nan 0.000 0.447 359 G N 2.514 110.921 108.800 -0.655 0.000 2.907 359 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 359 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 359 G C 0.454 175.327 174.900 -0.045 0.000 1.448 359 G CA 0.086 44.986 45.100 -0.334 0.000 0.911 359 G HN 2.521 nan 8.290 nan 0.000 0.553 360 G N -1.714 107.094 108.800 0.014 0.000 2.545 360 G HA2 0.076 4.036 3.960 -0.000 0.000 0.240 360 G HA3 0.076 4.036 3.960 -0.000 0.000 0.240 360 G C 1.226 176.145 174.900 0.031 0.000 1.172 360 G CA 0.946 46.076 45.100 0.049 0.000 0.949 360 G HN 2.171 nan 8.290 nan 0.000 0.574 361 S N 0.687 116.421 115.700 0.057 0.000 2.650 361 S HA 0.321 4.791 4.470 -0.000 0.000 0.219 361 S C 1.119 175.769 174.600 0.083 0.000 0.960 361 S CA 0.234 58.470 58.200 0.060 0.000 0.925 361 S CB -0.153 63.084 63.200 0.062 0.000 0.775 361 S HN 0.490 nan 8.310 nan 0.000 0.525 362 I N 3.539 124.144 120.570 0.059 0.000 2.517 362 I HA 0.120 4.290 4.170 -0.000 0.000 0.285 362 I C -2.350 173.755 176.117 -0.020 0.000 1.106 362 I CA -2.174 59.147 61.300 0.034 0.000 1.402 362 I CB 0.342 38.270 38.000 -0.121 0.000 1.399 362 I HN -0.089 nan 8.210 nan 0.000 0.535 363 P HA -0.002 nan 4.420 nan 0.000 0.266 363 P C -0.445 176.836 177.300 -0.032 0.000 1.195 363 P CA -0.135 62.965 63.100 -0.001 0.000 0.768 363 P CB 0.353 32.065 31.700 0.019 0.000 0.838 364 V N 3.059 122.958 119.914 -0.025 0.000 2.715 364 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 364 V C 1.111 177.210 176.094 0.010 0.000 1.054 364 V CA 0.950 63.239 62.300 -0.018 0.000 1.077 364 V CB 0.439 32.255 31.823 -0.012 0.000 0.972 364 V HN 0.901 nan 8.190 nan 0.000 0.484 365 G N 2.799 111.627 108.800 0.048 0.000 2.608 365 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 365 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 365 G C -0.251 174.742 174.900 0.155 0.000 1.425 365 G CA -0.423 44.713 45.100 0.061 0.000 0.787 365 G HN 0.535 nan 8.290 nan 0.000 0.484 366 E N -0.619 119.654 120.200 0.122 0.000 2.442 366 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 366 E C 0.513 177.206 176.600 0.156 0.000 1.030 366 E CA 0.698 57.218 56.400 0.201 0.000 0.869 366 E CB 0.251 30.020 29.700 0.115 0.000 0.857 366 E HN 0.585 nan 8.360 nan 0.000 0.505 367 E N -0.460 119.622 120.200 -0.197 0.000 2.412 367 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 367 E C -2.902 173.213 176.600 -0.807 0.000 0.984 367 E CA -2.449 53.531 56.400 -0.700 0.000 0.788 367 E CB 1.309 30.834 29.700 -0.290 0.000 1.277 367 E HN -0.253 nan 8.360 nan 0.000 0.455 368 P HA 0.144 nan 4.420 nan 0.000 0.269 368 P C -0.485 176.597 177.300 -0.362 0.000 1.209 368 P CA -0.022 62.656 63.100 -0.703 0.000 0.776 368 P CB 0.438 31.678 31.700 -0.767 0.000 0.876 369 I N 1.845 122.255 120.570 -0.267 0.000 2.371 369 I HA 0.130 4.299 4.170 -0.000 0.000 0.290 369 I C -0.131 175.917 176.117 -0.115 0.000 1.028 369 I CA -0.469 60.752 61.300 -0.132 0.000 1.345 369 I CB 0.779 38.703 38.000 -0.126 0.000 1.407 369 I HN -0.021 nan 8.210 nan 0.000 0.501 370 V N 7.589 127.509 119.914 0.011 0.000 2.417 370 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 370 V C -0.278 175.859 176.094 0.072 0.000 1.024 370 V CA -0.706 61.623 62.300 0.048 0.000 0.861 370 V CB 1.586 33.501 31.823 0.153 0.000 0.985 370 V HN 0.335 nan 8.190 nan 0.000 0.436 371 L N 6.006 127.267 121.223 0.063 0.000 2.298 371 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 371 L C 0.240 177.136 176.870 0.043 0.000 1.013 371 L CA -0.285 54.580 54.840 0.041 0.000 0.824 371 L CB 1.272 43.410 42.059 0.132 0.000 1.221 371 L HN 0.585 nan 8.230 nan 0.000 0.418 372 R N 3.581 124.036 120.500 -0.074 0.000 2.346 372 R HA 0.636 4.975 4.340 -0.000 0.000 0.311 372 R C -1.412 174.789 176.300 -0.164 0.000 0.983 372 R CA -0.519 55.578 56.100 -0.004 0.000 0.880 372 R CB 1.457 31.784 30.300 0.044 0.000 1.100 372 R HN 0.366 nan 8.270 nan 0.000 0.453 373 Y N 0.142 120.538 120.300 0.161 0.000 2.492 373 Y HA 0.600 5.150 4.550 -0.000 0.000 0.346 373 Y C -0.414 175.692 175.900 0.344 0.000 0.997 373 Y CA -0.949 57.273 58.100 0.203 0.000 1.025 373 Y CB 2.570 41.085 38.460 0.092 0.000 1.263 373 Y HN 0.636 nan 8.280 nan 0.000 0.454 374 A N 2.484 125.580 122.820 0.459 0.000 2.375 374 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 374 A C -0.494 177.302 177.584 0.352 0.000 1.066 374 A CA -0.904 51.323 52.037 0.316 0.000 0.722 374 A CB 0.372 19.486 19.000 0.190 0.000 1.206 374 A HN 0.881 nan 8.150 nan 0.000 0.435 375 N N 1.496 120.398 118.700 0.336 0.000 2.727 375 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 375 N C 0.056 175.769 175.510 0.339 0.000 1.048 375 N CA 1.653 54.891 53.050 0.315 0.000 0.714 375 N CB -1.208 37.388 38.487 0.180 0.000 0.959 375 N HN 0.913 nan 8.380 nan 0.000 0.544 376 K N -2.613 118.051 120.400 0.440 0.000 3.339 376 K HA -0.206 4.114 4.320 -0.000 0.000 0.299 376 K C -0.373 176.314 176.600 0.145 0.000 1.270 376 K CA 1.126 57.467 56.287 0.089 0.000 0.875 376 K CB -1.401 31.140 32.500 0.068 0.000 1.298 376 K HN 0.509 nan 8.250 nan 0.000 0.485 377 I N 1.140 121.858 120.570 0.246 0.000 2.378 377 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 377 I C -2.365 173.870 176.117 0.195 0.000 0.992 377 I CA -2.658 58.758 61.300 0.193 0.000 1.154 377 I CB 1.544 39.682 38.000 0.229 0.000 1.315 377 I HN -0.253 nan 8.210 nan 0.000 0.448 378 P HA 0.246 nan 4.420 nan 0.000 0.276 378 P C -0.904 176.370 177.300 -0.045 0.000 1.235 378 P CA -0.173 62.748 63.100 -0.298 0.000 0.772 378 P CB 0.494 31.975 31.700 -0.366 0.000 0.871 379 L N 4.484 125.657 121.223 -0.084 0.000 2.276 379 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 379 L C 1.315 178.196 176.870 0.019 0.000 1.061 379 L CA -0.483 54.394 54.840 0.062 0.000 0.807 379 L CB 0.830 42.941 42.059 0.086 0.000 1.177 379 L HN 0.339 nan 8.230 nan 0.000 0.429 380 I N 1.096 121.723 120.570 0.095 0.000 3.194 380 I HA 0.064 4.234 4.170 -0.000 0.000 0.271 380 I C 0.714 176.719 176.117 -0.187 0.000 1.150 380 I CA 0.424 61.694 61.300 -0.050 0.000 1.440 380 I CB -0.108 37.865 38.000 -0.044 0.000 1.276 380 I HN 0.412 nan 8.210 nan 0.000 0.457 381 Y N 1.807 122.006 120.300 -0.168 0.000 2.340 381 Y HA 0.123 4.673 4.550 -0.000 0.000 0.327 381 Y C 0.810 176.625 175.900 -0.142 0.000 1.321 381 Y CA -0.327 57.657 58.100 -0.193 0.000 1.433 381 Y CB 0.342 38.661 38.460 -0.236 0.000 1.373 381 Y HN 0.130 nan 8.280 nan 0.000 0.538 382 D N -0.247 120.170 120.400 0.028 0.000 2.860 382 D HA -0.266 4.374 4.640 -0.000 0.000 0.229 382 D C 1.331 177.563 176.300 -0.114 0.000 1.169 382 D CA 1.266 55.240 54.000 -0.042 0.000 0.737 382 D CB -0.939 39.864 40.800 0.005 0.000 1.080 382 D HN 0.853 nan 8.370 nan 0.000 0.424 383 E N 0.917 121.002 120.200 -0.190 0.000 2.097 383 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 383 E C 1.315 177.652 176.600 -0.439 0.000 1.000 383 E CA 1.147 57.399 56.400 -0.246 0.000 0.804 383 E CB -0.256 29.262 29.700 -0.303 0.000 0.740 383 E HN 0.290 nan 8.360 nan 0.000 0.454 384 K N 0.679 120.664 120.400 -0.692 0.000 2.574 384 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 384 K C 1.879 178.291 176.600 -0.314 0.000 1.035 384 K CA 1.029 56.751 56.287 -0.942 0.000 0.982 384 K CB 0.067 32.078 32.500 -0.816 0.000 0.795 384 K HN 0.269 nan 8.250 nan 0.000 0.491 385 S N -0.494 115.117 115.700 -0.148 0.000 2.539 385 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 385 S C 0.354 174.984 174.600 0.049 0.000 0.987 385 S CA -0.522 57.668 58.200 -0.016 0.000 0.929 385 S CB 0.213 63.404 63.200 -0.015 0.000 0.832 385 S HN 0.099 nan 8.310 nan 0.000 0.492 386 D N 1.480 121.920 120.400 0.067 0.000 2.345 386 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 386 D C 1.268 177.661 176.300 0.154 0.000 1.108 386 D CA -0.004 54.062 54.000 0.111 0.000 0.894 386 D CB 1.934 42.808 40.800 0.125 0.000 1.203 386 D HN 0.032 nan 8.370 nan 0.000 0.430 387 V N 4.916 124.888 119.914 0.097 0.000 2.626 387 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 387 V C 2.147 178.299 176.094 0.097 0.000 1.067 387 V CA 1.314 63.662 62.300 0.080 0.000 1.081 387 V CB -0.362 31.471 31.823 0.016 0.000 0.686 387 V HN 0.587 nan 8.190 nan 0.000 0.468 388 I N -0.635 120.004 120.570 0.115 0.000 2.226 388 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 388 I C 2.329 178.539 176.117 0.155 0.000 1.100 388 I CA 2.224 63.595 61.300 0.119 0.000 1.374 388 I CB -0.468 37.610 38.000 0.130 0.000 1.057 388 I HN 0.548 nan 8.210 nan 0.000 0.413 389 W N 2.527 123.843 121.300 0.026 0.000 2.358 389 W HA -0.253 4.407 4.660 -0.000 0.000 0.303 389 W C 2.475 179.017 176.519 0.038 0.000 1.208 389 W CA 1.747 59.108 57.345 0.026 0.000 1.274 389 W CB -0.152 29.315 29.460 0.013 0.000 1.138 389 W HN 0.125 nan 8.180 nan 0.000 0.515 390 K N 0.321 120.843 120.400 0.204 0.000 2.147 390 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 390 K C 1.793 178.394 176.600 0.002 0.000 1.049 390 K CA 1.716 58.064 56.287 0.101 0.000 0.936 390 K CB -0.262 32.312 32.500 0.123 0.000 0.722 390 K HN 0.024 nan 8.250 nan 0.000 0.446 391 V N 0.594 120.512 119.914 0.006 0.000 2.323 391 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 391 V C 2.330 178.405 176.094 -0.031 0.000 1.041 391 V CA 1.299 63.592 62.300 -0.011 0.000 1.025 391 V CB -0.033 31.793 31.823 0.005 0.000 0.656 391 V HN 0.135 nan 8.190 nan 0.000 0.451 392 V N 0.302 120.194 119.914 -0.037 0.000 2.282 392 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 392 V C 2.442 178.529 176.094 -0.012 0.000 1.057 392 V CA 2.581 64.893 62.300 0.020 0.000 1.032 392 V CB -0.666 31.084 31.823 -0.121 0.000 0.645 392 V HN 0.694 nan 8.190 nan 0.000 0.447 393 E N -0.272 119.774 120.200 -0.257 0.000 2.268 393 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 393 E C 2.054 178.629 176.600 -0.042 0.000 0.995 393 E CA 1.082 57.356 56.400 -0.210 0.000 0.836 393 E CB 0.004 29.500 29.700 -0.341 0.000 0.763 393 E HN 0.721 nan 8.360 nan 0.000 0.491 394 E N 0.056 120.234 120.200 -0.038 0.000 2.318 394 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 394 E C 0.392 176.965 176.600 -0.045 0.000 0.998 394 E CA -0.191 56.197 56.400 -0.020 0.000 0.859 394 E CB 0.295 29.987 29.700 -0.014 0.000 0.812 394 E HN 0.275 nan 8.360 nan 0.000 0.492 395 L N 2.391 123.553 121.223 -0.101 0.000 2.453 395 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 395 L C 0.188 176.921 176.870 -0.229 0.000 1.182 395 L CA 0.081 54.756 54.840 -0.275 0.000 0.858 395 L CB 0.433 42.093 42.059 -0.665 0.000 1.120 395 L HN -0.020 nan 8.230 nan 0.000 0.474 396 D N 3.452 123.763 120.400 -0.148 0.000 2.483 396 D HA 0.025 4.665 4.640 -0.000 0.000 0.220 396 D C 0.626 176.939 176.300 0.022 0.000 1.173 396 D CA -0.180 53.808 54.000 -0.019 0.000 0.964 396 D CB 0.258 41.053 40.800 -0.009 0.000 1.046 396 D HN 0.311 nan 8.370 nan 0.000 0.517 397 W N 2.590 124.000 121.300 0.183 0.000 2.538 397 W HA -0.032 4.627 4.660 -0.000 0.000 0.254 397 W C 1.989 178.596 176.519 0.146 0.000 1.249 397 W CA 0.118 57.599 57.345 0.226 0.000 1.253 397 W CB 0.058 29.666 29.460 0.246 0.000 1.130 397 W HN 0.322 nan 8.180 nan 0.000 0.618 398 K N 0.208 120.745 120.400 0.228 0.000 2.362 398 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 398 K C 1.621 178.240 176.600 0.032 0.000 1.046 398 K CA 0.769 57.117 56.287 0.102 0.000 0.952 398 K CB -0.151 32.382 32.500 0.054 0.000 0.753 398 K HN 0.211 nan 8.250 nan 0.000 0.466 399 R N -0.602 119.891 120.500 -0.011 0.000 2.334 399 R HA 0.050 4.390 4.340 -0.000 0.000 0.216 399 R C 0.327 176.382 176.300 -0.407 0.000 0.905 399 R CA 0.333 56.300 56.100 -0.222 0.000 1.064 399 R CB 0.443 30.543 30.300 -0.333 0.000 1.046 399 R HN 0.203 nan 8.270 nan 0.000 0.508 400 Y N -1.085 119.217 120.300 0.004 0.000 2.660 400 Y HA 0.298 4.848 4.550 -0.000 0.000 0.254 400 Y C 1.303 177.233 175.900 0.050 0.000 1.176 400 Y CA 0.111 58.227 58.100 0.026 0.000 1.195 400 Y CB 1.526 40.012 38.460 0.044 0.000 1.190 400 Y HN 0.178 nan 8.280 nan 0.000 0.535 401 G N 0.319 109.183 108.800 0.106 0.000 2.218 401 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 401 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 401 G C 0.020 174.943 174.900 0.039 0.000 0.994 401 G CA -0.496 44.625 45.100 0.035 0.000 0.637 401 G HN 0.192 nan 8.290 nan 0.000 0.505 402 I N 1.924 122.563 120.570 0.114 0.000 2.406 402 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 402 I C 1.435 177.550 176.117 -0.003 0.000 1.101 402 I CA 0.338 61.671 61.300 0.055 0.000 1.334 402 I CB 1.306 39.330 38.000 0.040 0.000 1.421 402 I HN 0.376 nan 8.210 nan 0.000 0.513 403 E N 3.400 123.589 120.200 -0.019 0.000 2.250 403 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 403 E C 0.500 177.074 176.600 -0.043 0.000 0.986 403 E CA 0.261 56.647 56.400 -0.025 0.000 0.849 403 E CB 0.500 30.189 29.700 -0.019 0.000 0.797 403 E HN 0.682 nan 8.360 nan 0.000 0.482 404 S N 0.643 116.302 115.700 -0.069 0.000 2.681 404 S HA 0.093 4.563 4.470 -0.000 0.000 0.270 404 S C 0.027 174.548 174.600 -0.132 0.000 1.209 404 S CA -0.406 57.748 58.200 -0.076 0.000 0.988 404 S CB 1.106 64.270 63.200 -0.060 0.000 1.006 404 S HN 0.159 nan 8.310 nan 0.000 0.558 405 D N -0.138 120.215 120.400 -0.080 0.000 2.349 405 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 405 D C 0.163 176.428 176.300 -0.059 0.000 1.016 405 D CA 0.380 54.346 54.000 -0.056 0.000 0.870 405 D CB 0.098 40.904 40.800 0.009 0.000 0.917 405 D HN 0.332 nan 8.370 nan 0.000 0.524 406 Q N -0.123 119.626 119.800 -0.085 0.000 2.260 406 Q HA 0.460 4.800 4.340 -0.000 0.000 0.242 406 Q C -1.124 174.803 176.000 -0.123 0.000 0.932 406 Q CA -0.255 55.528 55.803 -0.033 0.000 0.891 406 Q CB 1.138 29.868 28.738 -0.013 0.000 1.222 406 Q HN 0.212 nan 8.270 nan 0.000 0.453 407 Y N 0.462 120.732 120.300 -0.051 0.000 2.457 407 Y HA 0.319 4.869 4.550 -0.000 0.000 0.343 407 Y C -0.178 175.613 175.900 -0.182 0.000 0.994 407 Y CA -0.622 57.420 58.100 -0.097 0.000 1.031 407 Y CB 2.051 40.438 38.460 -0.123 0.000 1.246 407 Y HN 0.514 nan 8.280 nan 0.000 0.449 414 H N 5.042 124.191 119.070 0.132 0.000 2.539 414 H HA 0.690 5.246 4.556 -0.000 0.000 0.332 414 H C -1.568 173.823 175.328 0.105 0.000 1.031 414 H CA -0.821 55.310 56.048 0.138 0.000 1.206 414 H CB 1.936 31.736 29.762 0.063 0.000 1.446 414 H HN 0.552 nan 8.280 nan 0.000 0.496 415 L N 7.477 128.606 121.223 -0.157 0.000 2.287 415 L HA 0.327 4.667 4.340 -0.000 0.000 0.287 415 L C -0.810 175.830 176.870 -0.384 0.000 1.022 415 L CA -0.512 54.202 54.840 -0.211 0.000 0.814 415 L CB 0.083 42.083 42.059 -0.097 0.000 1.217 415 L HN 0.720 nan 8.230 nan 0.000 0.420 416 C N 2.420 121.529 119.300 -0.320 0.000 2.563 416 C HA 1.002 5.462 4.460 -0.000 0.000 0.314 416 C C -0.112 174.894 174.990 0.027 0.000 1.199 416 C CA -0.510 58.406 59.018 -0.171 0.000 1.564 416 C CB 0.847 28.480 27.740 -0.178 0.000 2.173 416 C HN 1.026 nan 8.230 nan 0.000 0.485 417 S N 0.449 116.186 115.700 0.062 0.000 2.615 417 S HA 0.558 5.028 4.470 -0.000 0.000 0.268 417 S C 0.667 175.326 174.600 0.098 0.000 1.146 417 S CA 0.366 58.652 58.200 0.144 0.000 0.818 417 S CB 1.028 64.360 63.200 0.220 0.000 1.111 417 S HN 1.548 nan 8.310 nan 0.000 0.465 418 T N -0.226 114.404 114.554 0.126 0.000 3.072 418 T HA 0.234 4.584 4.350 -0.000 0.000 0.266 418 T C 0.508 175.201 174.700 -0.011 0.000 1.127 418 T CA 0.685 62.837 62.100 0.088 0.000 1.107 418 T CB -0.382 68.580 68.868 0.158 0.000 0.910 418 T HN 0.553 nan 8.240 nan 0.000 0.513 419 K N 1.048 121.401 120.400 -0.079 0.000 2.619 419 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 419 K C -1.542 175.023 176.600 -0.059 0.000 0.987 419 K CA -0.844 55.326 56.287 -0.195 0.000 0.844 419 K CB 1.265 33.363 32.500 -0.669 0.000 1.237 419 K HN 0.005 nan 8.250 nan 0.000 0.447 420 I N 5.840 126.339 120.570 -0.119 0.000 2.352 420 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 420 I C -2.003 173.920 176.117 -0.324 0.000 1.036 420 I CA -2.530 58.589 61.300 -0.301 0.000 1.336 420 I CB 0.847 38.552 38.000 -0.492 0.000 1.407 420 I HN 0.442 nan 8.210 nan 0.000 0.497 421 P HA 0.253 nan 4.420 nan 0.000 0.241 421 P C -0.826 176.397 177.300 -0.127 0.000 1.780 421 P CA -0.246 62.788 63.100 -0.110 0.000 1.111 421 P CB -0.307 31.337 31.700 -0.095 0.000 1.852 422 Y N 1.202 121.576 120.300 0.123 0.000 2.330 422 Y HA 0.107 4.657 4.550 -0.000 0.000 0.341 422 Y C 2.097 178.064 175.900 0.112 0.000 1.278 422 Y CA 0.106 58.282 58.100 0.126 0.000 1.453 422 Y CB 0.719 39.296 38.460 0.195 0.000 1.342 422 Y HN 0.167 nan 8.280 nan 0.000 0.590 423 K N 0.318 120.876 120.400 0.264 0.000 2.366 423 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 423 K C 0.004 176.693 176.600 0.148 0.000 1.044 423 K CA 0.902 57.285 56.287 0.161 0.000 0.973 423 K CB 0.047 32.615 32.500 0.113 0.000 0.767 423 K HN 0.624 nan 8.250 nan 0.000 0.475 424 S N -1.743 114.060 115.700 0.172 0.000 2.625 424 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 424 S C 0.363 174.994 174.600 0.052 0.000 1.161 424 S CA -0.570 57.684 58.200 0.091 0.000 0.820 424 S CB 1.667 64.898 63.200 0.051 0.000 1.137 424 S HN -0.021 nan 8.310 nan 0.000 0.470 425 A N 0.607 123.387 122.820 -0.068 0.000 2.121 425 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 425 A C 1.926 179.481 177.584 -0.048 0.000 1.154 425 A CA 1.441 53.346 52.037 -0.220 0.000 0.679 425 A CB -1.460 17.353 19.000 -0.311 0.000 0.795 425 A HN 1.385 nan 8.150 nan 0.000 0.458 426 G N -0.752 108.015 108.800 -0.055 0.000 2.559 426 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 426 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 426 G C 0.706 175.506 174.900 -0.166 0.000 1.126 426 G CA 0.511 45.549 45.100 -0.104 0.000 0.778 426 G HN 0.546 nan 8.290 nan 0.000 0.543 427 K N -0.397 119.863 120.400 -0.233 0.000 3.150 427 K HA -0.148 4.171 4.320 -0.000 0.000 0.267 427 K C 0.248 176.648 176.600 -0.334 0.000 1.028 427 K CA 0.761 56.612 56.287 -0.727 0.000 0.753 427 K CB -0.716 31.194 32.500 -0.982 0.000 1.288 427 K HN 0.327 nan 8.250 nan 0.000 0.473 428 E N -0.225 119.961 120.200 -0.023 0.000 2.490 428 E HA 0.044 4.394 4.350 -0.000 0.000 0.209 428 E C 0.047 176.755 176.600 0.179 0.000 0.971 428 E CA 0.561 57.017 56.400 0.092 0.000 0.988 428 E CB 0.917 30.649 29.700 0.053 0.000 1.029 428 E HN 0.488 nan 8.360 nan 0.000 0.496 429 S N -0.101 115.750 115.700 0.252 0.000 2.536 429 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 429 S C -0.326 174.407 174.600 0.220 0.000 1.134 429 S CA -0.832 57.489 58.200 0.201 0.000 0.897 429 S CB 1.467 64.733 63.200 0.109 0.000 1.094 429 S HN 0.001 nan 8.310 nan 0.000 0.473 430 I N 2.298 122.931 120.570 0.104 0.000 2.428 430 I HA 0.563 4.733 4.170 -0.000 0.000 0.289 430 I C 0.902 177.017 176.117 -0.003 0.000 1.019 430 I CA -0.478 60.810 61.300 -0.019 0.000 1.351 430 I CB 1.209 39.149 38.000 -0.100 0.000 1.412 430 I HN 0.940 nan 8.210 nan 0.000 0.513 431 A N 4.876 127.682 122.820 -0.024 0.000 2.272 431 A HA 0.284 4.604 4.320 -0.000 0.000 0.275 431 A C 0.191 177.755 177.584 -0.033 0.000 1.096 431 A CA -0.474 51.562 52.037 -0.001 0.000 0.822 431 A CB 0.146 19.161 19.000 0.025 0.000 1.088 431 A HN 0.769 nan 8.150 nan 0.000 0.495 432 E N 0.524 120.721 120.200 -0.005 0.000 1.999 432 E HA 0.254 4.604 4.350 -0.000 0.000 0.296 432 E C -1.013 175.573 176.600 -0.023 0.000 1.187 432 E CA -0.170 56.224 56.400 -0.010 0.000 1.229 432 E CB 0.050 29.761 29.700 0.018 0.000 1.131 432 E HN 0.317 nan 8.360 nan 0.000 0.478 433 V N 2.966 122.833 119.914 -0.077 0.000 2.432 433 V HA -0.023 4.097 4.120 -0.000 0.000 0.275 433 V C 1.333 177.383 176.094 -0.074 0.000 1.043 433 V CA -0.134 62.116 62.300 -0.082 0.000 0.925 433 V CB 1.206 32.908 31.823 -0.202 0.000 0.985 433 V HN 0.585 nan 8.190 nan 0.000 0.466 434 E N 2.439 122.639 120.200 -0.001 0.000 2.049 434 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 434 E C 1.229 177.844 176.600 0.026 0.000 1.007 434 E CA 1.705 58.120 56.400 0.025 0.000 0.809 434 E CB 0.006 29.745 29.700 0.065 0.000 0.749 434 E HN 0.735 nan 8.360 nan 0.000 0.450 435 D N 0.565 121.000 120.400 0.059 0.000 2.182 435 D HA -0.125 4.514 4.640 -0.000 0.000 0.201 435 D C 2.064 178.373 176.300 0.016 0.000 0.986 435 D CA 0.913 54.983 54.000 0.117 0.000 0.847 435 D CB -0.063 40.904 40.800 0.279 0.000 0.942 435 D HN 0.197 nan 8.370 nan 0.000 0.467 436 I N 0.805 121.232 120.570 -0.239 0.000 2.277 436 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 436 I C 2.521 178.570 176.117 -0.114 0.000 1.094 436 I CA 0.644 61.728 61.300 -0.360 0.000 1.393 436 I CB -0.069 37.531 38.000 -0.666 0.000 1.078 436 I HN -0.092 nan 8.210 nan 0.000 0.417 437 E N 1.391 121.538 120.200 -0.089 0.000 2.086 437 E HA -0.344 4.006 4.350 -0.000 0.000 0.200 437 E C 2.229 178.833 176.600 0.007 0.000 1.012 437 E CA 1.829 58.211 56.400 -0.029 0.000 0.812 437 E CB -0.030 29.661 29.700 -0.015 0.000 0.743 437 E HN 0.262 nan 8.360 nan 0.000 0.453 438 K N 0.245 120.660 120.400 0.026 0.000 2.057 438 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 438 K C 2.157 178.792 176.600 0.059 0.000 1.049 438 K CA 1.736 58.049 56.287 0.043 0.000 0.931 438 K CB -0.081 32.454 32.500 0.057 0.000 0.714 438 K HN -0.011 nan 8.250 nan 0.000 0.440 439 E N 0.996 121.263 120.200 0.111 0.000 2.150 439 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 439 E C 1.778 178.433 176.600 0.091 0.000 0.985 439 E CA 1.116 57.597 56.400 0.135 0.000 0.814 439 E CB -0.132 29.750 29.700 0.304 0.000 0.752 439 E HN 0.401 nan 8.360 nan 0.000 0.466 440 I N 0.535 121.150 120.570 0.075 0.000 2.179 440 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 440 I C 2.582 178.713 176.117 0.023 0.000 1.088 440 I CA 1.365 62.694 61.300 0.048 0.000 1.357 440 I CB -0.337 37.683 38.000 0.033 0.000 1.051 440 I HN 0.137 nan 8.210 nan 0.000 0.409 441 K N 1.090 121.497 120.400 0.010 0.000 2.026 441 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 441 K C 1.927 178.512 176.600 -0.026 0.000 1.048 441 K CA 1.757 58.033 56.287 -0.018 0.000 0.929 441 K CB -0.073 32.417 32.500 -0.016 0.000 0.713 441 K HN 0.245 nan 8.250 nan 0.000 0.439 442 N N 0.703 119.400 118.700 -0.005 0.000 2.223 442 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 442 N C 1.607 177.109 175.510 -0.013 0.000 1.016 442 N CA 1.328 54.373 53.050 -0.008 0.000 0.863 442 N CB -0.315 38.174 38.487 0.002 0.000 0.983 442 N HN 0.336 nan 8.380 nan 0.000 0.429 443 A N 1.323 124.142 122.820 -0.001 0.000 1.872 443 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 443 A C 1.446 179.026 177.584 -0.008 0.000 1.187 443 A CA 0.375 52.414 52.037 0.003 0.000 0.614 443 A CB -0.660 18.354 19.000 0.023 0.000 0.826 443 A HN 0.173 nan 8.150 nan 0.000 0.442 447 V N 0.188 120.113 119.914 0.019 0.000 2.515 447 V HA 0.049 4.169 4.120 -0.000 0.000 0.250 447 V C 2.158 178.305 176.094 0.088 0.000 1.058 447 V CA 1.957 64.297 62.300 0.067 0.000 1.064 447 V CB -0.903 30.964 31.823 0.073 0.000 0.675 447 V HN 0.347 nan 8.190 nan 0.000 0.461 448 A N 0.676 123.474 122.820 -0.037 0.000 1.933 448 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 448 A C 2.435 180.041 177.584 0.037 0.000 1.175 448 A CA 1.896 53.850 52.037 -0.138 0.000 0.628 448 A CB -0.580 17.855 19.000 -0.941 0.000 0.814 448 A HN 0.569 nan 8.150 nan 0.000 0.444 449 R N -0.344 120.208 120.500 0.087 0.000 2.096 449 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 449 R C 2.088 178.483 176.300 0.158 0.000 1.127 449 R CA 1.535 57.760 56.100 0.209 0.000 0.968 449 R CB -0.222 30.174 30.300 0.159 0.000 0.861 449 R HN 0.502 nan 8.270 nan 0.000 0.440 450 K N 0.416 120.912 120.400 0.161 0.000 2.097 450 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 450 K C 2.031 178.736 176.600 0.174 0.000 1.050 450 K CA 0.821 57.233 56.287 0.208 0.000 0.938 450 K CB -0.144 32.523 32.500 0.280 0.000 0.718 450 K HN 0.045 nan 8.250 nan 0.000 0.442 451 L N 1.964 123.303 121.223 0.193 0.000 2.027 451 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 451 L C 2.210 179.044 176.870 -0.061 0.000 1.074 451 L CA 1.833 56.692 54.840 0.031 0.000 0.745 451 L CB -0.420 41.761 42.059 0.203 0.000 0.898 451 L HN -0.007 nan 8.230 nan 0.000 0.433 452 K N -0.800 119.650 120.400 0.084 0.000 2.044 452 K HA -0.318 4.002 4.320 -0.000 0.000 0.210 452 K C 2.278 178.856 176.600 -0.037 0.000 1.049 452 K CA 2.066 58.388 56.287 0.059 0.000 0.927 452 K CB -0.261 32.330 32.500 0.151 0.000 0.713 452 K HN 0.442 nan 8.250 nan 0.000 0.443 453 Q N 0.010 119.801 119.800 -0.016 0.000 2.096 453 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 453 Q C 1.886 177.822 176.000 -0.106 0.000 0.982 453 Q CA 1.981 57.761 55.803 -0.037 0.000 0.850 453 Q CB -0.637 28.111 28.738 0.017 0.000 0.901 453 Q HN 0.534 nan 8.270 nan 0.000 0.422 454 Y N 0.055 120.144 120.300 -0.352 0.000 2.114 454 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 454 Y C 1.755 177.419 175.900 -0.392 0.000 1.143 454 Y CA 1.944 59.742 58.100 -0.504 0.000 1.135 454 Y CB -0.320 37.408 38.460 -1.220 0.000 0.980 454 Y HN 0.154 nan 8.280 nan 0.000 0.499 455 L N -0.644 120.338 121.223 -0.401 0.000 2.042 455 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 455 L C 2.823 179.505 176.870 -0.314 0.000 1.076 455 L CA 1.811 56.400 54.840 -0.417 0.000 0.749 455 L CB -0.960 40.922 42.059 -0.294 0.000 0.893 455 L HN 0.308 nan 8.230 nan 0.000 0.432 456 S N -0.542 115.027 115.700 -0.218 0.000 2.383 456 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 456 S C 1.783 176.280 174.600 -0.171 0.000 1.026 456 S CA 1.216 59.321 58.200 -0.158 0.000 0.981 456 S CB -0.031 63.105 63.200 -0.107 0.000 0.818 456 S HN 0.412 nan 8.310 nan 0.000 0.472 457 E N 0.860 120.935 120.200 -0.208 0.000 2.015 457 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 457 E C 2.184 178.644 176.600 -0.233 0.000 0.991 457 E CA 1.182 57.468 56.400 -0.190 0.000 0.802 457 E CB -0.244 29.348 29.700 -0.180 0.000 0.759 457 E HN 0.502 nan 8.360 nan 0.000 0.447 458 K N 1.182 121.350 120.400 -0.386 0.000 2.127 458 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 458 K C 2.216 178.686 176.600 -0.216 0.000 1.047 458 K CA 1.657 57.728 56.287 -0.359 0.000 0.927 458 K CB -0.052 32.106 32.500 -0.570 0.000 0.716 458 K HN -0.075 nan 8.250 nan 0.000 0.450 459 R N 0.576 120.956 120.500 -0.201 0.000 2.073 459 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 459 R C 2.075 178.316 176.300 -0.099 0.000 1.120 459 R CA 1.608 57.630 56.100 -0.130 0.000 0.967 459 R CB 0.002 30.230 30.300 -0.120 0.000 0.862 459 R HN 0.045 nan 8.270 nan 0.000 0.436 460 K N 0.184 120.523 120.400 -0.102 0.000 2.155 460 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 460 K C 1.905 178.465 176.600 -0.066 0.000 1.052 460 K CA 1.447 57.689 56.287 -0.075 0.000 0.948 460 K CB 0.105 32.562 32.500 -0.071 0.000 0.728 460 K HN 0.265 nan 8.250 nan 0.000 0.448 461 E N 0.519 120.672 120.200 -0.079 0.000 2.107 461 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 461 E C 1.993 178.563 176.600 -0.051 0.000 0.982 461 E CA 1.000 57.362 56.400 -0.063 0.000 0.809 461 E CB 0.127 29.783 29.700 -0.072 0.000 0.756 461 E HN 0.271 nan 8.360 nan 0.000 0.459 462 Q N 0.431 120.196 119.800 -0.058 0.000 2.119 462 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 462 Q C 2.072 178.052 176.000 -0.034 0.000 0.972 462 Q CA 1.628 57.406 55.803 -0.042 0.000 0.847 462 Q CB 0.034 28.745 28.738 -0.045 0.000 0.903 462 Q HN 0.335 nan 8.270 nan 0.000 0.433 463 E N -0.702 119.475 120.200 -0.038 0.000 2.107 463 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 463 E C 1.719 178.303 176.600 -0.027 0.000 0.982 463 E CA 0.802 57.184 56.400 -0.031 0.000 0.809 463 E CB -0.055 29.624 29.700 -0.035 0.000 0.756 463 E HN 0.430 nan 8.360 nan 0.000 0.459 464 A N 1.285 124.087 122.820 -0.029 0.000 1.930 464 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 464 A C 2.018 179.591 177.584 -0.019 0.000 1.175 464 A CA 1.393 53.416 52.037 -0.023 0.000 0.627 464 A CB -0.249 18.736 19.000 -0.025 0.000 0.815 464 A HN 0.115 nan 8.150 nan 0.000 0.443 465 K N -0.174 120.215 120.400 -0.019 0.000 2.002 465 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 465 K C 2.525 179.118 176.600 -0.012 0.000 1.048 465 K CA 1.814 58.093 56.287 -0.014 0.000 0.930 465 K CB -0.311 32.181 32.500 -0.013 0.000 0.714 465 K HN 0.418 nan 8.250 nan 0.000 0.438 466 K N 1.397 121.789 120.400 -0.013 0.000 2.173 466 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 466 K C 2.208 178.802 176.600 -0.010 0.000 1.046 466 K CA 2.410 58.690 56.287 -0.011 0.000 0.929 466 K CB -1.379 31.113 32.500 -0.013 0.000 0.720 466 K HN 0.404 nan 8.250 nan 0.000 0.453 467 K N -0.132 120.260 120.400 -0.012 0.000 2.116 467 K HA 0.428 4.748 4.320 -0.000 0.000 0.203 467 K C 2.821 179.416 176.600 -0.009 0.000 1.052 467 K CA 1.639 57.920 56.287 -0.011 0.000 0.952 467 K CB -1.492 31.000 32.500 -0.012 0.000 0.729 467 K HN 0.877 nan 8.250 nan 0.000 0.446 468 L N 0.429 121.647 121.223 -0.008 0.000 2.042 468 L HA 0.440 4.780 4.340 -0.000 0.000 0.210 468 L C 2.330 179.197 176.870 -0.005 0.000 1.076 468 L CA 2.302 57.139 54.840 -0.006 0.000 0.749 468 L CB -1.832 40.224 42.059 -0.006 0.000 0.893 468 L HN 0.800 nan 8.230 nan 0.000 0.432 469 L N 0.000 121.220 121.223 -0.005 0.000 2.949 469 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 469 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 469 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502