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 2xq3_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.187 177.300 -0.188 0.000 1.155 7 P CA 0.000 63.128 63.100 0.047 0.000 0.800 7 P CB 0.000 31.746 31.700 0.076 0.000 0.726 8 P HA 0.214 nan 4.420 nan 0.000 0.272 8 P C -2.375 174.440 177.300 -0.809 0.000 1.223 8 P CA -1.257 61.030 63.100 -1.355 0.000 0.784 8 P CB -0.197 30.924 31.700 -0.964 0.000 0.923 9 P HA 0.207 nan 4.420 nan 0.000 0.279 9 P C 0.163 177.292 177.300 -0.285 0.000 1.318 9 P CA -0.154 62.707 63.100 -0.399 0.000 0.819 9 P CB -0.017 31.523 31.700 -0.267 0.000 0.927 10 I N 2.481 122.933 120.570 -0.196 0.000 2.872 10 I HA 0.046 4.222 4.170 0.011 0.000 0.287 10 I C 1.153 177.208 176.117 -0.102 0.000 1.197 10 I CA 0.301 61.518 61.300 -0.138 0.000 1.390 10 I CB -0.339 37.602 38.000 -0.098 0.000 1.400 10 I HN 0.342 nan 8.210 nan 0.000 0.544 11 A N 5.608 128.369 122.820 -0.099 0.000 2.284 11 A HA 0.517 4.843 4.320 0.011 0.000 0.317 11 A C 0.436 177.990 177.584 -0.050 0.000 1.120 11 A CA -0.604 51.393 52.037 -0.066 0.000 0.900 11 A CB 0.860 19.820 19.000 -0.067 0.000 1.319 11 A HN 0.691 nan 8.150 nan 0.000 0.494 12 D N -0.811 119.568 120.400 -0.035 0.000 2.423 12 D HA 0.197 4.844 4.640 0.011 0.000 0.208 12 D C -0.138 176.146 176.300 -0.027 0.000 1.068 12 D CA 0.632 54.615 54.000 -0.029 0.000 0.860 12 D CB 0.737 41.524 40.800 -0.022 0.000 0.992 12 D HN 0.454 nan 8.370 nan 0.000 0.504 13 E N -0.223 119.961 120.200 -0.026 0.000 2.456 13 E HA 0.350 4.706 4.350 0.011 0.000 0.278 13 E C -2.647 173.938 176.600 -0.025 0.000 1.034 13 E CA -1.974 54.411 56.400 -0.024 0.000 0.846 13 E CB 0.759 30.449 29.700 -0.017 0.000 1.460 13 E HN -0.301 nan 8.360 nan 0.000 0.463 14 P HA -0.025 nan 4.420 nan 0.000 0.250 14 P C -0.212 177.083 177.300 -0.008 0.000 1.161 14 P CA 0.068 63.156 63.100 -0.019 0.000 0.863 14 P CB -0.270 31.420 31.700 -0.017 0.000 0.827 15 L N 4.242 125.458 121.223 -0.011 0.000 2.513 15 L HA 0.119 4.465 4.340 0.011 0.000 0.272 15 L C 0.131 177.025 176.870 0.040 0.000 1.187 15 L CA 0.968 55.818 54.840 0.016 0.000 0.895 15 L CB -0.005 42.053 42.059 -0.001 0.000 1.147 15 L HN 0.167 nan 8.230 nan 0.000 0.483 16 T N 5.173 119.766 114.554 0.065 0.000 2.780 16 T HA 0.434 4.791 4.350 0.011 0.000 0.294 16 T C -0.382 174.397 174.700 0.131 0.000 0.949 16 T CA -0.315 61.830 62.100 0.074 0.000 1.074 16 T CB 0.653 69.558 68.868 0.061 0.000 0.910 16 T HN 0.457 nan 8.240 nan 0.000 0.501 17 V N 6.293 126.275 119.914 0.113 0.000 2.370 17 V HA 0.350 4.476 4.120 0.011 0.000 0.283 17 V C 0.271 176.452 176.094 0.145 0.000 1.023 17 V CA -1.040 61.356 62.300 0.160 0.000 0.857 17 V CB 1.344 33.211 31.823 0.073 0.000 0.985 17 V HN 0.780 nan 8.190 nan 0.000 0.443 18 N N 3.510 122.320 118.700 0.184 0.000 2.426 18 N HA 0.371 5.118 4.740 0.011 0.000 0.257 18 N C 0.081 175.688 175.510 0.163 0.000 1.002 18 N CA -0.152 52.986 53.050 0.146 0.000 0.942 18 N CB 2.056 40.617 38.487 0.124 0.000 1.112 18 N HN 0.818 nan 8.380 nan 0.000 0.499 19 T N -0.971 113.678 114.554 0.157 0.000 2.952 19 T HA 0.852 5.208 4.350 0.011 0.000 0.286 19 T C 0.402 175.234 174.700 0.219 0.000 1.024 19 T CA -0.940 61.272 62.100 0.186 0.000 1.029 19 T CB 2.226 71.214 68.868 0.200 0.000 1.094 19 T HN 0.421 nan 8.240 nan 0.000 0.515 20 G N 0.139 109.059 108.800 0.201 0.000 2.702 20 G HA2 0.573 4.540 3.960 0.011 0.000 0.296 20 G HA3 0.573 4.540 3.960 0.011 0.000 0.296 20 G C -1.742 173.227 174.900 0.116 0.000 1.463 20 G CA -0.959 44.264 45.100 0.203 0.000 0.890 20 G HN 0.897 nan 8.290 nan 0.000 0.534 21 I N 0.964 121.583 120.570 0.082 0.000 2.478 21 I HA 0.262 4.438 4.170 0.011 0.000 0.287 21 I C -1.492 174.839 176.117 0.356 0.000 1.042 21 I CA -0.795 60.611 61.300 0.177 0.000 1.067 21 I CB 2.512 40.511 38.000 -0.001 0.000 1.233 21 I HN 0.540 nan 8.210 nan 0.000 0.431 22 Y N 7.337 127.828 120.300 0.318 0.000 2.717 22 Y HA 0.470 5.026 4.550 0.011 0.000 0.329 22 Y C -0.078 175.921 175.900 0.166 0.000 1.017 22 Y CA -0.620 57.640 58.100 0.266 0.000 1.275 22 Y CB 0.565 39.200 38.460 0.293 0.000 1.109 22 Y HN 0.407 nan 8.280 nan 0.000 0.511 23 L N 7.041 128.262 121.223 -0.005 0.000 2.628 23 L HA -0.096 4.250 4.340 0.011 0.000 0.274 23 L C 0.917 177.650 176.870 -0.228 0.000 1.209 23 L CA 0.752 55.532 54.840 -0.099 0.000 0.930 23 L CB 0.317 42.300 42.059 -0.127 0.000 1.183 23 L HN 0.746 nan 8.230 nan 0.000 0.492 24 I N 0.674 121.152 120.570 -0.153 0.000 2.810 24 I HA 0.107 4.283 4.170 0.011 0.000 0.262 24 I C 0.682 176.760 176.117 -0.065 0.000 1.131 24 I CA 0.641 61.867 61.300 -0.123 0.000 1.453 24 I CB 0.260 38.153 38.000 -0.179 0.000 1.161 24 I HN 0.564 nan 8.210 nan 0.000 0.444 25 E N -0.062 120.119 120.200 -0.031 0.000 2.314 25 E HA 0.430 4.787 4.350 0.011 0.000 0.272 25 E C -1.743 174.948 176.600 0.151 0.000 0.884 25 E CA -0.405 56.049 56.400 0.090 0.000 0.753 25 E CB 2.829 32.595 29.700 0.110 0.000 1.213 25 E HN -0.044 nan 8.360 nan 0.000 0.432 26 C N 3.008 122.440 119.300 0.220 0.000 2.547 26 C HA 0.847 5.313 4.460 0.011 0.000 0.313 26 C C -1.187 173.963 174.990 0.267 0.000 1.191 26 C CA -0.541 58.558 59.018 0.135 0.000 1.474 26 C CB -0.077 27.667 27.740 0.007 0.000 2.081 26 C HN 0.767 nan 8.230 nan 0.000 0.476 27 Y N -0.817 119.479 120.300 -0.007 0.000 2.818 27 Y HA 0.549 5.105 4.550 0.011 0.000 0.341 27 Y C 0.407 176.288 175.900 -0.032 0.000 1.283 27 Y CA -0.821 57.238 58.100 -0.070 0.000 1.075 27 Y CB 0.108 38.514 38.460 -0.089 0.000 1.370 27 Y HN 0.414 nan 8.280 nan 0.000 0.448 28 S N 0.764 116.532 115.700 0.113 0.000 3.348 28 S HA -0.236 4.241 4.470 0.011 0.000 0.366 28 S C -0.270 174.341 174.600 0.019 0.000 0.953 28 S CA 0.787 59.027 58.200 0.066 0.000 1.255 28 S CB -1.272 61.999 63.200 0.119 0.000 0.906 28 S HN 0.654 nan 8.310 nan 0.000 0.495 29 L N 1.876 123.108 121.223 0.014 0.000 2.500 29 L HA 0.124 4.470 4.340 0.011 0.000 0.272 29 L C 0.356 177.291 176.870 0.108 0.000 1.149 29 L CA 0.309 55.154 54.840 0.009 0.000 0.897 29 L CB 0.396 42.325 42.059 -0.217 0.000 1.178 29 L HN 0.179 nan 8.230 nan 0.000 0.473 30 D N 3.850 124.316 120.400 0.109 0.000 2.473 30 D HA 0.083 4.729 4.640 0.011 0.000 0.226 30 D C 0.323 176.733 176.300 0.184 0.000 1.089 30 D CA -0.330 53.749 54.000 0.131 0.000 0.883 30 D CB 1.203 42.052 40.800 0.083 0.000 1.029 30 D HN 0.643 nan 8.370 nan 0.000 0.517 31 D N 1.902 122.463 120.400 0.268 0.000 2.149 31 D HA -0.157 4.490 4.640 0.011 0.000 0.198 31 D C 1.909 178.379 176.300 0.283 0.000 0.990 31 D CA 0.940 55.188 54.000 0.414 0.000 0.839 31 D CB 0.530 41.628 40.800 0.496 0.000 0.948 31 D HN 0.240 nan 8.370 nan 0.000 0.460 32 K N 0.305 120.778 120.400 0.122 0.000 2.002 32 K HA -0.022 4.305 4.320 0.011 0.000 0.209 32 K C 1.988 178.633 176.600 0.075 0.000 1.048 32 K CA 1.202 57.513 56.287 0.040 0.000 0.930 32 K CB -0.238 32.265 32.500 0.005 0.000 0.714 32 K HN 0.134 nan 8.250 nan 0.000 0.438 33 A N 0.733 123.603 122.820 0.085 0.000 2.178 33 A HA -0.030 4.297 4.320 0.011 0.000 0.211 33 A C -0.074 177.567 177.584 0.096 0.000 1.157 33 A CA 0.335 52.415 52.037 0.071 0.000 0.780 33 A CB -0.061 18.967 19.000 0.047 0.000 0.828 33 A HN 0.439 nan 8.150 nan 0.000 0.476 34 E N 0.400 120.686 120.200 0.144 0.000 2.271 34 E HA -0.165 4.191 4.350 0.011 0.000 0.223 34 E C -0.031 176.629 176.600 0.101 0.000 1.223 34 E CA 0.693 57.181 56.400 0.147 0.000 0.704 34 E CB -2.565 27.230 29.700 0.158 0.000 1.194 34 E HN 0.811 nan 8.360 nan 0.000 0.375 35 T N -1.812 112.799 114.554 0.095 0.000 2.865 35 T HA 0.824 5.180 4.350 0.011 0.000 0.294 35 T C -0.582 174.196 174.700 0.129 0.000 1.119 35 T CA -0.895 61.248 62.100 0.073 0.000 1.007 35 T CB 2.215 71.079 68.868 -0.008 0.000 1.225 35 T HN 0.404 nan 8.240 nan 0.000 0.515 36 F N -1.318 118.537 119.950 -0.159 0.000 2.654 36 F HA 0.825 5.358 4.527 0.011 0.000 0.308 36 F C -1.514 174.101 175.800 -0.309 0.000 1.108 36 F CA -1.323 56.531 58.000 -0.243 0.000 0.957 36 F CB 1.508 40.331 39.000 -0.295 0.000 1.309 36 F HN 0.664 nan 8.300 nan 0.000 0.446 37 K N 2.366 122.445 120.400 -0.535 0.000 2.185 37 K HA 0.722 5.048 4.320 0.011 0.000 0.269 37 K C -1.474 174.586 176.600 -0.900 0.000 0.987 37 K CA -1.062 54.739 56.287 -0.810 0.000 0.865 37 K CB 2.292 34.250 32.500 -0.903 0.000 1.090 37 K HN 0.638 nan 8.250 nan 0.000 0.450 38 V N 2.745 122.287 119.914 -0.620 0.000 2.823 38 V HA 0.470 4.596 4.120 0.011 0.000 0.312 38 V C -1.594 174.295 176.094 -0.341 0.000 1.072 38 V CA -0.673 61.409 62.300 -0.364 0.000 0.937 38 V CB 2.078 33.775 31.823 -0.210 0.000 1.013 38 V HN 0.834 nan 8.190 nan 0.000 0.430 39 N N 4.235 122.793 118.700 -0.237 0.000 2.461 39 N HA 0.842 5.588 4.740 0.011 0.000 0.284 39 N C -0.897 174.381 175.510 -0.386 0.000 1.049 39 N CA 0.320 53.160 53.050 -0.349 0.000 0.889 39 N CB 1.915 40.343 38.487 -0.098 0.000 1.365 39 N HN 1.059 nan 8.380 nan 0.000 0.499 40 A N 2.009 124.446 122.820 -0.639 0.000 2.583 40 A HA 0.696 5.022 4.320 0.011 0.000 0.289 40 A C -1.529 176.094 177.584 0.065 0.000 1.151 40 A CA -0.553 51.335 52.037 -0.248 0.000 0.695 40 A CB 0.640 19.640 19.000 0.001 0.000 1.290 40 A HN 0.379 nan 8.150 nan 0.000 0.419 41 F N 0.032 120.149 119.950 0.278 0.000 2.399 41 F HA 0.562 5.095 4.527 0.011 0.000 0.342 41 F C 0.093 176.122 175.800 0.382 0.000 1.106 41 F CA -0.841 57.334 58.000 0.292 0.000 1.196 41 F CB 1.547 40.682 39.000 0.225 0.000 1.163 41 F HN 0.329 nan 8.300 nan 0.000 0.547 42 L N 2.914 124.438 121.223 0.502 0.000 2.319 42 L HA 0.475 4.821 4.340 0.011 0.000 0.281 42 L C -0.622 176.336 176.870 0.146 0.000 1.005 42 L CA -0.189 54.817 54.840 0.277 0.000 0.828 42 L CB 1.189 43.348 42.059 0.166 0.000 1.227 42 L HN 0.425 nan 8.230 nan 0.000 0.415 43 S N 6.413 122.207 115.700 0.155 0.000 2.498 43 S HA 0.692 5.169 4.470 0.011 0.000 0.324 43 S C -0.362 174.359 174.600 0.200 0.000 1.071 43 S CA -0.477 57.796 58.200 0.121 0.000 1.113 43 S CB 0.515 63.775 63.200 0.101 0.000 0.976 43 S HN 0.521 nan 8.310 nan 0.000 0.462 44 L N 2.617 124.027 121.223 0.311 0.000 2.322 44 L HA 0.841 5.187 4.340 0.011 0.000 0.269 44 L C 0.011 177.099 176.870 0.363 0.000 1.012 44 L CA -0.592 54.467 54.840 0.365 0.000 0.815 44 L CB 1.992 44.320 42.059 0.449 0.000 1.295 44 L HN 0.745 nan 8.230 nan 0.000 0.438 45 S N 0.138 116.078 115.700 0.400 0.000 2.556 45 S HA 0.684 5.161 4.470 0.011 0.000 0.280 45 S C -1.807 173.050 174.600 0.428 0.000 1.141 45 S CA -0.915 57.457 58.200 0.286 0.000 0.883 45 S CB 1.198 64.450 63.200 0.088 0.000 1.103 45 S HN 0.766 nan 8.310 nan 0.000 0.453 46 W N 1.244 122.579 121.300 0.058 0.000 3.153 46 W HA 0.671 5.337 4.660 0.011 0.000 0.316 46 W C -1.611 174.932 176.519 0.039 0.000 1.255 46 W CA -0.996 56.386 57.345 0.061 0.000 1.192 46 W CB 0.736 30.262 29.460 0.111 0.000 1.400 46 W HN 0.896 nan 8.180 nan 0.000 0.568 47 K N 2.078 122.577 120.400 0.165 0.000 2.285 47 K HA 0.246 4.573 4.320 0.011 0.000 0.286 47 K C -0.805 175.879 176.600 0.139 0.000 1.072 47 K CA -0.212 56.098 56.287 0.039 0.000 0.913 47 K CB 1.380 33.897 32.500 0.028 0.000 1.067 47 K HN 0.455 nan 8.250 nan 0.000 0.479 48 D N 4.881 125.293 120.400 0.020 0.000 2.683 48 D HA 0.098 4.745 4.640 0.011 0.000 0.309 48 D C 0.968 177.251 176.300 -0.027 0.000 1.238 48 D CA -0.635 53.412 54.000 0.078 0.000 0.936 48 D CB 0.455 41.350 40.800 0.159 0.000 1.001 48 D HN 0.708 nan 8.370 nan 0.000 0.505 49 R N 0.866 121.352 120.500 -0.023 0.000 2.244 49 R HA -0.195 4.152 4.340 0.011 0.000 0.252 49 R C 1.781 178.058 176.300 -0.039 0.000 1.177 49 R CA 0.688 56.766 56.100 -0.037 0.000 1.004 49 R CB -0.343 29.944 30.300 -0.021 0.000 0.873 49 R HN 0.165 nan 8.270 nan 0.000 0.469 50 R N 1.802 122.280 120.500 -0.036 0.000 2.200 50 R HA -0.052 4.295 4.340 0.011 0.000 0.234 50 R C 1.315 177.595 176.300 -0.034 0.000 1.127 50 R CA 1.312 57.393 56.100 -0.031 0.000 0.989 50 R CB -0.054 30.226 30.300 -0.034 0.000 0.869 50 R HN 0.485 nan 8.270 nan 0.000 0.459 51 L N -2.700 118.480 121.223 -0.072 0.000 3.209 51 L HA 0.596 4.943 4.340 0.011 0.000 0.279 51 L C -0.137 176.625 176.870 -0.179 0.000 1.301 51 L CA -0.836 53.950 54.840 -0.090 0.000 1.004 51 L CB 0.839 42.812 42.059 -0.144 0.000 1.402 51 L HN -0.143 nan 8.230 nan 0.000 0.577 52 A N 1.449 124.202 122.820 -0.111 0.000 2.366 52 A HA 0.607 4.933 4.320 0.011 0.000 0.249 52 A C -0.092 177.550 177.584 0.097 0.000 1.084 52 A CA 0.016 51.992 52.037 -0.102 0.000 0.794 52 A CB 0.234 19.220 19.000 -0.023 0.000 1.034 52 A HN 0.639 nan 8.150 nan 0.000 0.491 53 F N -0.152 119.814 119.950 0.028 0.000 3.015 53 F HA 0.337 4.871 4.527 0.011 0.000 0.415 53 F C -0.553 175.258 175.800 0.018 0.000 1.185 53 F CA -1.856 56.163 58.000 0.031 0.000 1.188 53 F CB -1.653 37.378 39.000 0.052 0.000 2.558 53 F HN 0.736 nan 8.300 nan 0.000 0.587 54 D N 1.371 121.904 120.400 0.221 0.000 3.060 54 D HA -0.215 4.431 4.640 0.011 0.000 0.209 54 D C -1.728 174.534 176.300 -0.064 0.000 1.232 54 D CA 0.703 54.737 54.000 0.058 0.000 0.841 54 D CB -0.631 40.187 40.800 0.030 0.000 0.863 54 D HN 0.372 nan 8.370 nan 0.000 0.389 55 P HA -0.313 nan 4.420 nan 0.000 0.213 55 P C 1.652 178.881 177.300 -0.119 0.000 1.176 55 P CA 1.430 64.456 63.100 -0.122 0.000 0.919 55 P CB 0.056 31.739 31.700 -0.028 0.000 0.791 56 V N 1.481 121.357 119.914 -0.062 0.000 2.233 56 V HA -0.250 3.877 4.120 0.011 0.000 0.247 56 V C 2.820 178.877 176.094 -0.062 0.000 1.050 56 V CA 2.181 64.450 62.300 -0.053 0.000 1.010 56 V CB -1.426 30.380 31.823 -0.029 0.000 0.637 56 V HN 0.033 nan 8.190 nan 0.000 0.444 57 R N 1.247 121.715 120.500 -0.053 0.000 2.204 57 R HA -0.110 4.236 4.340 0.011 0.000 0.253 57 R C 1.102 177.362 176.300 -0.067 0.000 1.172 57 R CA 1.605 57.678 56.100 -0.046 0.000 0.994 57 R CB -0.707 29.577 30.300 -0.027 0.000 0.874 57 R HN 0.751 nan 8.270 nan 0.000 0.462 58 S N -3.153 112.480 115.700 -0.112 0.000 2.661 58 S HA 0.496 4.972 4.470 0.011 0.000 0.268 58 S C 0.591 175.074 174.600 -0.194 0.000 1.162 58 S CA -0.194 57.928 58.200 -0.129 0.000 0.817 58 S CB 1.303 64.433 63.200 -0.118 0.000 1.141 58 S HN 0.327 nan 8.310 nan 0.000 0.477 59 G N 0.700 109.395 108.800 -0.176 0.000 2.648 59 G HA2 -0.123 3.843 3.960 0.011 0.000 0.357 59 G HA3 -0.123 3.843 3.960 0.011 0.000 0.357 59 G C 0.619 175.406 174.900 -0.188 0.000 1.342 59 G CA 2.561 47.546 45.100 -0.192 0.000 0.978 59 G HN 2.201 nan 8.290 nan 0.000 0.532 60 V N -3.799 115.981 119.914 -0.225 0.000 3.149 60 V HA 0.758 4.885 4.120 0.011 0.000 0.310 60 V C 1.690 177.695 176.094 -0.148 0.000 1.353 60 V CA 0.599 62.808 62.300 -0.151 0.000 1.040 60 V CB 1.027 32.796 31.823 -0.090 0.000 1.136 60 V HN 0.970 nan 8.190 nan 0.000 0.477 61 R N -0.487 119.978 120.500 -0.057 0.000 2.094 61 R HA 0.031 4.377 4.340 0.011 0.000 0.239 61 R C -0.023 176.331 176.300 0.090 0.000 1.137 61 R CA 2.228 58.330 56.100 0.003 0.000 0.943 61 R CB -0.095 30.211 30.300 0.011 0.000 0.850 61 R HN 0.680 nan 8.270 nan 0.000 0.433 62 V N 0.611 120.588 119.914 0.104 0.000 2.841 62 V HA 0.237 4.364 4.120 0.011 0.000 0.310 62 V C -1.289 174.932 176.094 0.212 0.000 1.090 62 V CA -1.074 61.361 62.300 0.225 0.000 0.930 62 V CB 1.842 33.734 31.823 0.115 0.000 1.014 62 V HN 0.090 nan 8.190 nan 0.000 0.425 63 K N 1.831 122.456 120.400 0.375 0.000 2.307 63 K HA 0.542 4.869 4.320 0.011 0.000 0.263 63 K C -0.368 176.245 176.600 0.022 0.000 0.973 63 K CA 0.005 56.418 56.287 0.211 0.000 0.846 63 K CB 1.513 34.335 32.500 0.538 0.000 1.100 63 K HN 0.703 nan 8.250 nan 0.000 0.438 64 T N 4.900 119.411 114.554 -0.072 0.000 2.737 64 T HA 0.250 4.606 4.350 0.011 0.000 0.296 64 T C -0.860 173.754 174.700 -0.143 0.000 0.922 64 T CA 0.267 62.338 62.100 -0.048 0.000 1.079 64 T CB -0.202 68.651 68.868 -0.025 0.000 0.892 64 T HN 0.364 nan 8.240 nan 0.000 0.514 65 Y N 1.637 121.967 120.300 0.051 0.000 2.528 65 Y HA 0.508 5.064 4.550 0.011 0.000 0.335 65 Y C 0.674 176.610 175.900 0.059 0.000 1.093 65 Y CA -1.208 56.926 58.100 0.057 0.000 1.134 65 Y CB 1.220 39.714 38.460 0.057 0.000 1.253 65 Y HN 0.466 nan 8.280 nan 0.000 0.478 66 E N 2.033 122.380 120.200 0.245 0.000 2.318 66 E HA 0.252 4.609 4.350 0.011 0.000 0.265 66 E C -1.855 174.846 176.600 0.169 0.000 1.069 66 E CA -1.994 54.506 56.400 0.167 0.000 0.893 66 E CB 0.872 30.645 29.700 0.122 0.000 1.076 66 E HN 0.237 nan 8.360 nan 0.000 0.414 67 P HA -0.231 nan 4.420 nan 0.000 0.216 67 P C 0.521 177.857 177.300 0.060 0.000 1.154 67 P CA 1.393 64.554 63.100 0.101 0.000 0.865 67 P CB 0.170 31.925 31.700 0.093 0.000 0.789 68 E N -0.157 120.083 120.200 0.066 0.000 2.110 68 E HA -0.171 4.185 4.350 0.011 0.000 0.193 68 E C 1.960 178.596 176.600 0.060 0.000 0.988 68 E CA 1.540 57.972 56.400 0.052 0.000 0.804 68 E CB -1.345 28.389 29.700 0.055 0.000 0.745 68 E HN 0.193 nan 8.360 nan 0.000 0.458 69 A N 2.553 125.426 122.820 0.089 0.000 1.824 69 A HA -0.072 4.254 4.320 0.011 0.000 0.215 69 A C 1.405 178.989 177.584 -0.000 0.000 1.209 69 A CA 0.806 52.891 52.037 0.080 0.000 0.614 69 A CB -0.603 18.517 19.000 0.199 0.000 0.852 69 A HN 0.148 nan 8.150 nan 0.000 0.447 70 I N -1.641 118.889 120.570 -0.068 0.000 2.892 70 I HA -0.010 4.166 4.170 0.011 0.000 0.287 70 I C 0.277 176.461 176.117 0.112 0.000 1.205 70 I CA -1.023 60.254 61.300 -0.040 0.000 1.409 70 I CB -0.606 37.370 38.000 -0.040 0.000 1.367 70 I HN 0.610 nan 8.210 nan 0.000 0.597 71 W N 6.956 128.261 121.300 0.009 0.000 2.304 71 W HA 0.477 5.144 4.660 0.011 0.000 0.313 71 W C -0.564 175.955 176.519 -0.000 0.000 1.323 71 W CA -0.354 56.984 57.345 -0.011 0.000 1.223 71 W CB 0.451 29.892 29.460 -0.031 0.000 1.237 71 W HN 0.269 nan 8.180 nan 0.000 0.535 72 I N 7.210 127.204 120.570 -0.961 0.000 2.569 72 I HA 0.416 4.592 4.170 0.011 0.000 0.296 72 I C -2.272 172.821 176.117 -1.707 0.000 1.028 72 I CA -2.640 57.944 61.300 -1.194 0.000 1.082 72 I CB 1.482 39.102 38.000 -0.634 0.000 1.264 72 I HN 0.264 nan 8.210 nan 0.000 0.429 73 P HA 0.287 nan 4.420 nan 0.000 0.281 73 P C -0.843 176.078 177.300 -0.633 0.000 1.252 73 P CA -0.324 62.084 63.100 -1.153 0.000 0.778 73 P CB 0.582 31.768 31.700 -0.856 0.000 0.895 74 E N 2.387 122.338 120.200 -0.416 0.000 2.220 74 E HA 0.140 4.496 4.350 0.011 0.000 0.272 74 E C -0.200 176.298 176.600 -0.169 0.000 1.099 74 E CA 0.039 56.289 56.400 -0.249 0.000 0.907 74 E CB 0.084 29.687 29.700 -0.162 0.000 1.022 74 E HN 0.282 nan 8.360 nan 0.000 0.428 75 I N 4.938 125.428 120.570 -0.134 0.000 2.347 75 I HA 0.189 4.366 4.170 0.011 0.000 0.283 75 I C 0.100 176.238 176.117 0.035 0.000 1.058 75 I CA -0.323 60.947 61.300 -0.051 0.000 1.202 75 I CB 0.482 38.461 38.000 -0.035 0.000 1.386 75 I HN 0.348 nan 8.210 nan 0.000 0.475 76 R N 4.701 125.227 120.500 0.044 0.000 2.428 76 R HA 0.503 4.850 4.340 0.011 0.000 0.294 76 R C -0.812 175.602 176.300 0.189 0.000 1.000 76 R CA -0.681 55.483 56.100 0.107 0.000 0.960 76 R CB 1.301 31.629 30.300 0.048 0.000 1.076 76 R HN 0.111 nan 8.270 nan 0.000 0.475 77 F N 1.171 121.098 119.950 -0.039 0.000 2.412 77 F HA 0.064 4.597 4.527 0.011 0.000 0.348 77 F C 1.459 177.279 175.800 0.034 0.000 1.102 77 F CA -0.522 57.475 58.000 -0.005 0.000 1.196 77 F CB 1.090 40.069 39.000 -0.036 0.000 1.144 77 F HN 0.258 nan 8.300 nan 0.000 0.541 78 V N 2.052 122.084 119.914 0.196 0.000 2.273 78 V HA -0.207 3.920 4.120 0.011 0.000 0.242 78 V C 0.639 176.829 176.094 0.160 0.000 1.035 78 V CA 1.433 63.835 62.300 0.170 0.000 1.013 78 V CB -0.589 31.372 31.823 0.230 0.000 0.652 78 V HN 0.785 nan 8.190 nan 0.000 0.452 79 N N 0.902 119.707 118.700 0.175 0.000 2.868 79 N HA 0.396 5.142 4.740 0.011 0.000 0.252 79 N C -1.088 174.464 175.510 0.071 0.000 1.130 79 N CA -0.039 53.070 53.050 0.098 0.000 1.026 79 N CB 0.863 39.377 38.487 0.044 0.000 1.335 79 N HN 0.157 nan 8.380 nan 0.000 0.516 80 V N 0.981 120.933 119.914 0.063 0.000 2.808 80 V HA 0.165 4.292 4.120 0.011 0.000 0.308 80 V C 0.877 176.971 176.094 0.000 0.000 1.099 80 V CA -0.824 61.491 62.300 0.025 0.000 0.920 80 V CB 1.979 33.830 31.823 0.047 0.000 1.014 80 V HN 0.475 nan 8.190 nan 0.000 0.425 81 E N 2.712 122.896 120.200 -0.027 0.000 2.026 81 E HA -0.175 4.181 4.350 0.011 0.000 0.206 81 E C 0.149 176.738 176.600 -0.018 0.000 1.028 81 E CA 1.732 58.118 56.400 -0.024 0.000 0.845 81 E CB 0.128 29.805 29.700 -0.037 0.000 0.772 81 E HN 0.814 nan 8.360 nan 0.000 0.462 82 N N -1.019 117.664 118.700 -0.027 0.000 2.453 82 N HA 0.443 5.190 4.740 0.011 0.000 0.290 82 N C -1.133 174.360 175.510 -0.028 0.000 1.250 82 N CA -0.306 52.730 53.050 -0.023 0.000 0.815 82 N CB 1.232 39.705 38.487 -0.024 0.000 1.381 82 N HN 0.132 nan 8.380 nan 0.000 0.510 83 A N 0.969 123.776 122.820 -0.022 0.000 2.592 83 A HA -0.110 4.216 4.320 0.011 0.000 0.250 83 A C 0.430 177.983 177.584 -0.052 0.000 1.017 83 A CA 0.382 52.401 52.037 -0.028 0.000 0.794 83 A CB -0.479 18.509 19.000 -0.020 0.000 0.917 83 A HN 0.612 nan 8.150 nan 0.000 0.515 84 R N 2.255 122.699 120.500 -0.094 0.000 2.890 84 R HA 0.023 4.369 4.340 0.011 0.000 0.271 84 R C -0.325 175.940 176.300 -0.059 0.000 0.983 84 R CA 0.371 56.382 56.100 -0.147 0.000 1.145 84 R CB 0.372 30.475 30.300 -0.328 0.000 1.050 84 R HN 0.725 nan 8.270 nan 0.000 0.465 85 D N 0.016 120.409 120.400 -0.013 0.000 2.443 85 D HA 0.300 4.947 4.640 0.011 0.000 0.281 85 D C -1.375 174.960 176.300 0.058 0.000 1.210 85 D CA -0.191 53.817 54.000 0.013 0.000 0.875 85 D CB 0.892 41.689 40.800 -0.006 0.000 1.125 85 D HN 0.609 nan 8.370 nan 0.000 0.503 86 A N 2.189 125.056 122.820 0.078 0.000 2.324 86 A HA 0.585 4.912 4.320 0.011 0.000 0.330 86 A C -0.455 177.183 177.584 0.090 0.000 1.165 86 A CA -0.664 51.446 52.037 0.122 0.000 0.813 86 A CB 1.249 20.347 19.000 0.163 0.000 1.197 86 A HN 0.292 nan 8.150 nan 0.000 0.484 87 D N 0.870 121.324 120.400 0.090 0.000 2.185 87 D HA 0.467 5.113 4.640 0.011 0.000 0.247 87 D C -0.325 176.016 176.300 0.067 0.000 1.027 87 D CA -0.137 53.906 54.000 0.071 0.000 0.861 87 D CB 1.855 42.690 40.800 0.059 0.000 1.202 87 D HN 0.182 nan 8.370 nan 0.000 0.453 88 V N 2.033 121.979 119.914 0.053 0.000 2.546 88 V HA 0.090 4.217 4.120 0.011 0.000 0.284 88 V C 1.212 177.293 176.094 -0.022 0.000 1.050 88 V CA -0.307 61.996 62.300 0.005 0.000 0.981 88 V CB 1.822 33.688 31.823 0.071 0.000 0.990 88 V HN 0.398 nan 8.190 nan 0.000 0.474 89 V N 2.536 122.390 119.914 -0.100 0.000 2.795 89 V HA 0.233 4.360 4.120 0.011 0.000 0.243 89 V C 0.113 176.153 176.094 -0.089 0.000 1.069 89 V CA 1.187 63.437 62.300 -0.084 0.000 1.089 89 V CB 0.532 32.280 31.823 -0.124 0.000 0.756 89 V HN 1.074 nan 8.190 nan 0.000 0.471 90 D N -1.785 118.544 120.400 -0.117 0.000 2.738 90 D HA 0.310 4.956 4.640 0.011 0.000 0.229 90 D C -1.467 174.814 176.300 -0.032 0.000 1.200 90 D CA -0.299 53.665 54.000 -0.059 0.000 0.746 90 D CB 1.074 41.832 40.800 -0.071 0.000 1.597 90 D HN 0.052 nan 8.370 nan 0.000 0.471 91 I N 1.713 122.311 120.570 0.048 0.000 2.436 91 I HA 0.504 4.680 4.170 0.011 0.000 0.289 91 I C -0.509 175.659 176.117 0.085 0.000 1.010 91 I CA -0.624 60.737 61.300 0.102 0.000 1.098 91 I CB 2.092 40.209 38.000 0.196 0.000 1.266 91 I HN 0.161 nan 8.210 nan 0.000 0.434 92 S N 4.899 120.626 115.700 0.046 0.000 2.789 92 S HA 0.362 4.839 4.470 0.011 0.000 0.286 92 S C -0.417 174.181 174.600 -0.003 0.000 1.153 92 S CA -0.513 57.710 58.200 0.039 0.000 1.084 92 S CB 1.689 64.895 63.200 0.010 0.000 1.036 92 S HN 0.267 nan 8.310 nan 0.000 0.484 93 V N 3.241 123.175 119.914 0.032 0.000 2.432 93 V HA 0.335 4.462 4.120 0.011 0.000 0.271 93 V C 0.860 176.864 176.094 -0.150 0.000 1.046 93 V CA -0.176 62.054 62.300 -0.118 0.000 0.945 93 V CB 1.454 33.190 31.823 -0.145 0.000 0.992 93 V HN 0.843 nan 8.190 nan 0.000 0.471 94 S N 6.129 121.733 115.700 -0.159 0.000 2.600 94 S HA 0.272 4.748 4.470 0.011 0.000 0.265 94 S C -1.378 173.127 174.600 -0.157 0.000 1.325 94 S CA -1.005 57.150 58.200 -0.075 0.000 1.002 94 S CB 1.162 64.326 63.200 -0.059 0.000 0.921 94 S HN 0.614 nan 8.310 nan 0.000 0.554 95 P HA -0.047 nan 4.420 nan 0.000 0.217 95 P C 0.491 177.786 177.300 -0.010 0.000 1.151 95 P CA 0.857 64.042 63.100 0.141 0.000 0.828 95 P CB -0.139 31.728 31.700 0.279 0.000 0.788 96 D N -0.965 119.420 120.400 -0.024 0.000 2.379 96 D HA 0.024 4.670 4.640 0.011 0.000 0.243 96 D C 1.244 177.498 176.300 -0.077 0.000 1.088 96 D CA 0.691 54.672 54.000 -0.032 0.000 0.925 96 D CB -1.300 39.487 40.800 -0.020 0.000 0.888 96 D HN 0.235 nan 8.370 nan 0.000 0.529 97 G N -0.733 107.977 108.800 -0.150 0.000 2.137 97 G HA2 -0.251 3.716 3.960 0.011 0.000 0.237 97 G HA3 -0.251 3.716 3.960 0.011 0.000 0.237 97 G C 0.172 174.943 174.900 -0.215 0.000 1.002 97 G CA 0.238 45.225 45.100 -0.188 0.000 0.702 97 G HN 0.475 nan 8.290 nan 0.000 0.515 98 T N 0.777 115.201 114.554 -0.217 0.000 2.743 98 T HA 0.518 4.875 4.350 0.011 0.000 0.293 98 T C 0.586 175.075 174.700 -0.352 0.000 0.945 98 T CA -0.162 61.790 62.100 -0.246 0.000 1.030 98 T CB 1.490 70.273 68.868 -0.141 0.000 0.912 98 T HN 0.468 nan 8.240 nan 0.000 0.483 99 V N 5.406 124.958 119.914 -0.605 0.000 2.539 99 V HA 0.435 4.561 4.120 0.011 0.000 0.292 99 V C 0.028 175.833 176.094 -0.482 0.000 1.045 99 V CA -0.837 61.039 62.300 -0.707 0.000 0.945 99 V CB 1.649 32.610 31.823 -1.436 0.000 0.993 99 V HN 0.685 nan 8.190 nan 0.000 0.464 100 Q N 3.233 122.885 119.800 -0.247 0.000 2.381 100 Q HA 0.385 4.732 4.340 0.011 0.000 0.263 100 Q C -1.504 174.511 176.000 0.025 0.000 1.030 100 Q CA -0.441 55.310 55.803 -0.086 0.000 0.772 100 Q CB 2.346 31.047 28.738 -0.062 0.000 1.232 100 Q HN 0.784 nan 8.270 nan 0.000 0.476 101 Y N 2.890 123.171 120.300 -0.033 0.000 2.387 101 Y HA 0.607 5.164 4.550 0.011 0.000 0.336 101 Y C -1.454 174.450 175.900 0.007 0.000 1.067 101 Y CA -1.203 56.917 58.100 0.035 0.000 1.114 101 Y CB 1.099 39.661 38.460 0.170 0.000 1.208 101 Y HN 0.544 nan 8.280 nan 0.000 0.458 102 L N 6.222 127.057 121.223 -0.648 0.000 2.580 102 L HA 0.369 4.716 4.340 0.011 0.000 0.266 102 L C -1.151 175.322 176.870 -0.661 0.000 0.955 102 L CA -0.259 54.229 54.840 -0.586 0.000 0.886 102 L CB 1.491 43.275 42.059 -0.458 0.000 1.263 102 L HN 0.824 nan 8.230 nan 0.000 0.406 103 E N 3.556 123.460 120.200 -0.493 0.000 2.405 103 E HA 0.645 5.002 4.350 0.011 0.000 0.249 103 E C -0.668 176.054 176.600 0.203 0.000 1.028 103 E CA -1.135 55.171 56.400 -0.156 0.000 0.897 103 E CB 1.560 31.230 29.700 -0.051 0.000 1.262 103 E HN 0.357 nan 8.360 nan 0.000 0.442 104 R N 1.202 121.874 120.500 0.286 0.000 2.855 104 R HA 0.170 4.516 4.340 0.011 0.000 0.261 104 R C -1.511 174.926 176.300 0.227 0.000 1.826 104 R CA -0.377 55.946 56.100 0.372 0.000 1.435 104 R CB 0.200 30.716 30.300 0.360 0.000 1.383 104 R HN 0.568 nan 8.270 nan 0.000 0.583 105 F N 0.680 120.663 119.950 0.056 0.000 2.362 105 F HA 0.726 5.259 4.527 0.011 0.000 0.311 105 F C -0.122 175.644 175.800 -0.057 0.000 1.161 105 F CA -1.128 56.851 58.000 -0.036 0.000 1.085 105 F CB 1.070 39.993 39.000 -0.128 0.000 1.311 105 F HN 0.193 nan 8.300 nan 0.000 0.524 106 S N 0.315 115.894 115.700 -0.202 0.000 2.446 106 S HA 0.774 5.250 4.470 0.011 0.000 0.230 106 S C -1.099 173.422 174.600 -0.131 0.000 1.051 106 S CA -0.255 57.772 58.200 -0.289 0.000 1.113 106 S CB 0.276 63.390 63.200 -0.143 0.000 1.184 106 S HN 1.384 nan 8.310 nan 0.000 0.435 107 A N 2.999 125.732 122.820 -0.146 0.000 2.423 107 A HA 0.932 5.258 4.320 0.011 0.000 0.304 107 A C -0.081 177.375 177.584 -0.213 0.000 1.104 107 A CA -1.292 50.664 52.037 -0.135 0.000 0.757 107 A CB 1.295 20.206 19.000 -0.147 0.000 1.313 107 A HN 1.023 nan 8.150 nan 0.000 0.423 108 R N 0.566 120.948 120.500 -0.197 0.000 2.349 108 R HA 0.641 4.987 4.340 0.011 0.000 0.299 108 R C -1.424 174.706 176.300 -0.283 0.000 1.027 108 R CA -0.397 55.533 56.100 -0.283 0.000 0.958 108 R CB 0.904 31.082 30.300 -0.204 0.000 1.047 108 R HN 0.277 nan 8.270 nan 0.000 0.468 109 V N 4.740 124.364 119.914 -0.484 0.000 2.483 109 V HA 0.283 4.409 4.120 0.011 0.000 0.295 109 V C -0.017 175.935 176.094 -0.237 0.000 1.035 109 V CA -0.956 61.093 62.300 -0.419 0.000 0.896 109 V CB 1.559 32.895 31.823 -0.812 0.000 0.986 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 L N 4.117 125.290 121.223 -0.082 0.000 2.314 110 L HA 0.484 4.831 4.340 0.011 0.000 0.275 110 L C 0.286 177.177 176.870 0.037 0.000 1.068 110 L CA 0.360 55.197 54.840 -0.006 0.000 0.894 110 L CB 0.891 42.954 42.059 0.006 0.000 1.275 110 L HN 0.770 nan 8.230 nan 0.000 0.432 111 S N 5.553 121.311 115.700 0.095 0.000 2.472 111 S HA 0.684 5.161 4.470 0.011 0.000 0.303 111 S C -2.545 172.091 174.600 0.060 0.000 1.099 111 S CA -1.505 56.751 58.200 0.094 0.000 1.077 111 S CB 1.479 64.752 63.200 0.122 0.000 1.031 111 S HN 0.324 nan 8.310 nan 0.000 0.487 112 P HA 0.401 nan 4.420 nan 0.000 0.277 112 P C -1.267 176.002 177.300 -0.051 0.000 1.240 112 P CA -0.537 62.581 63.100 0.030 0.000 0.798 112 P CB 0.670 32.398 31.700 0.047 0.000 0.979 113 L N 0.959 122.116 121.223 -0.110 0.000 2.341 113 L HA 0.495 4.841 4.340 0.011 0.000 0.267 113 L C 0.166 176.834 176.870 -0.336 0.000 1.009 113 L CA -0.650 53.997 54.840 -0.322 0.000 0.819 113 L CB 1.537 43.245 42.059 -0.586 0.000 1.323 113 L HN 0.234 nan 8.230 nan 0.000 0.425 114 D N 0.330 120.544 120.400 -0.310 0.000 2.473 114 D HA 0.301 4.947 4.640 0.011 0.000 0.226 114 D C -0.094 176.178 176.300 -0.047 0.000 1.089 114 D CA -0.170 53.739 54.000 -0.153 0.000 0.883 114 D CB 0.387 41.097 40.800 -0.150 0.000 1.029 114 D HN 0.300 nan 8.370 nan 0.000 0.517 115 F N 1.804 121.965 119.950 0.351 0.000 2.725 115 F HA 0.226 4.760 4.527 0.011 0.000 0.303 115 F C 2.219 178.245 175.800 0.377 0.000 1.167 115 F CA -0.275 57.936 58.000 0.352 0.000 1.403 115 F CB 0.091 39.237 39.000 0.243 0.000 1.077 115 F HN 0.287 nan 8.300 nan 0.000 0.537 116 R N 0.622 121.388 120.500 0.442 0.000 2.105 116 R HA -0.080 4.266 4.340 0.011 0.000 0.239 116 R C 1.299 177.668 176.300 0.115 0.000 1.135 116 R CA 1.297 57.534 56.100 0.228 0.000 0.967 116 R CB -0.002 30.260 30.300 -0.063 0.000 0.861 116 R HN 0.235 nan 8.270 nan 0.000 0.442 117 R N -0.730 119.831 120.500 0.101 0.000 2.609 117 R HA 0.029 4.375 4.340 0.011 0.000 0.326 117 R C 0.375 176.874 176.300 0.332 0.000 1.090 117 R CA -0.240 55.913 56.100 0.089 0.000 1.072 117 R CB 0.104 30.152 30.300 -0.420 0.000 1.330 117 R HN 0.176 nan 8.270 nan 0.000 0.572 118 Y N 3.358 123.859 120.300 0.335 0.000 1.971 118 Y HA -0.354 4.202 4.550 0.010 0.000 0.181 118 Y C -1.118 174.877 175.900 0.159 0.000 1.167 118 Y CA 2.719 61.018 58.100 0.332 0.000 0.869 118 Y CB -1.583 37.092 38.460 0.358 0.000 0.693 118 Y HN 0.073 nan 8.280 nan 0.000 0.587 119 P HA -0.073 nan 4.420 nan 0.000 0.223 119 P C 0.127 176.818 177.300 -1.015 0.000 1.151 119 P CA 1.731 64.244 63.100 -0.978 0.000 0.787 119 P CB -0.209 31.023 31.700 -0.780 0.000 0.788 120 F N 0.538 120.407 119.950 -0.135 0.000 2.739 120 F HA 0.241 4.775 4.527 0.010 0.000 0.345 120 F C 0.301 175.981 175.800 -0.201 0.000 1.373 120 F CA -1.138 56.744 58.000 -0.197 0.000 1.160 120 F CB -0.041 38.923 39.000 -0.059 0.000 1.137 120 F HN -0.143 nan 8.300 nan 0.000 0.524 121 D N -0.842 119.516 120.400 -0.070 0.000 2.252 121 D HA 0.457 5.103 4.640 0.011 0.000 0.245 121 D C -0.496 175.814 176.300 0.016 0.000 1.009 121 D CA -0.621 53.359 54.000 -0.032 0.000 0.870 121 D CB 2.040 42.868 40.800 0.046 0.000 1.251 121 D HN -0.092 nan 8.370 nan 0.000 0.460 122 S N 0.631 116.337 115.700 0.010 0.000 2.578 122 S HA 0.502 4.978 4.470 0.011 0.000 0.301 122 S C -0.604 174.009 174.600 0.021 0.000 1.091 122 S CA -0.704 57.528 58.200 0.054 0.000 1.032 122 S CB 1.448 64.653 63.200 0.009 0.000 1.064 122 S HN 0.371 nan 8.310 nan 0.000 0.508 123 Q N 0.808 120.613 119.800 0.008 0.000 2.496 123 Q HA 0.540 4.886 4.340 0.011 0.000 0.286 123 Q C -0.694 175.196 176.000 -0.183 0.000 1.103 123 Q CA -0.567 55.165 55.803 -0.118 0.000 0.813 123 Q CB 1.899 30.500 28.738 -0.228 0.000 1.444 123 Q HN 0.665 nan 8.270 nan 0.000 0.443 124 T N 0.468 114.877 114.554 -0.241 0.000 3.198 124 T HA 0.472 4.829 4.350 0.011 0.000 0.352 124 T C -0.570 173.836 174.700 -0.490 0.000 1.197 124 T CA -0.384 61.531 62.100 -0.308 0.000 1.427 124 T CB -0.513 68.228 68.868 -0.212 0.000 0.983 124 T HN 0.370 nan 8.240 nan 0.000 0.560 125 L N 4.456 125.379 121.223 -0.501 0.000 2.467 125 L HA 0.482 4.829 4.340 0.011 0.000 0.270 125 L C 0.652 177.232 176.870 -0.484 0.000 1.205 125 L CA -0.563 53.992 54.840 -0.476 0.000 0.828 125 L CB 0.407 42.041 42.059 -0.708 0.000 1.101 125 L HN 0.547 nan 8.230 nan 0.000 0.479 126 H N 3.010 122.042 119.070 -0.065 0.000 2.637 126 H HA 0.601 5.163 4.556 0.011 0.000 0.363 126 H C -0.707 174.508 175.328 -0.188 0.000 1.131 126 H CA -0.524 55.424 56.048 -0.166 0.000 1.183 126 H CB 2.554 32.052 29.762 -0.440 0.000 1.637 126 H HN 0.383 nan 8.280 nan 0.000 0.531 127 I N 1.985 122.557 120.570 0.003 0.000 2.647 127 I HA 0.102 4.279 4.170 0.011 0.000 0.295 127 I C -0.428 175.712 176.117 0.039 0.000 1.078 127 I CA -0.572 60.733 61.300 0.009 0.000 1.048 127 I CB 2.061 40.178 38.000 0.195 0.000 1.239 127 I HN 0.457 nan 8.210 nan 0.000 0.421 128 Y N 3.813 124.059 120.300 -0.090 0.000 2.624 128 Y HA 0.399 4.955 4.550 0.011 0.000 0.260 128 Y C 0.116 175.914 175.900 -0.171 0.000 1.090 128 Y CA -0.345 57.712 58.100 -0.071 0.000 1.347 128 Y CB 0.069 38.523 38.460 -0.010 0.000 1.349 128 Y HN 0.284 nan 8.280 nan 0.000 0.502 129 L N 1.063 122.190 121.223 -0.159 0.000 2.827 129 L HA -0.205 4.142 4.340 0.011 0.000 0.637 129 L C -0.392 176.462 176.870 -0.027 0.000 1.007 129 L CA 0.263 54.991 54.840 -0.186 0.000 1.336 129 L CB -1.850 40.036 42.059 -0.288 0.000 1.826 129 L HN 0.205 nan 8.230 nan 0.000 0.871 130 I N -0.482 120.087 120.570 -0.001 0.000 3.502 130 I HA 0.885 5.062 4.170 0.011 0.000 0.302 130 I C 0.387 176.505 176.117 0.002 0.000 1.170 130 I CA -1.121 60.188 61.300 0.015 0.000 0.953 130 I CB 1.789 39.796 38.000 0.010 0.000 1.475 130 I HN 0.219 nan 8.210 nan 0.000 0.657 131 V N 1.883 121.802 119.914 0.008 0.000 2.766 131 V HA 0.331 4.458 4.120 0.011 0.000 0.286 131 V C -0.766 175.329 176.094 0.003 0.000 1.237 131 V CA -0.421 61.873 62.300 -0.011 0.000 0.934 131 V CB 1.524 33.331 31.823 -0.027 0.000 1.068 131 V HN 0.874 nan 8.190 nan 0.000 0.451 132 R N 4.008 124.507 120.500 -0.003 0.000 2.459 132 R HA 0.715 5.062 4.340 0.011 0.000 0.281 132 R C 0.046 176.353 176.300 0.012 0.000 1.050 132 R CA -0.040 56.064 56.100 0.006 0.000 1.055 132 R CB 1.438 31.737 30.300 -0.002 0.000 1.045 132 R HN 0.799 nan 8.270 nan 0.000 0.495 133 S N 1.338 117.047 115.700 0.014 0.000 2.730 133 S HA 0.340 4.816 4.470 0.011 0.000 0.284 133 S C 0.551 175.157 174.600 0.011 0.000 1.153 133 S CA -1.018 57.190 58.200 0.014 0.000 0.995 133 S CB 1.909 65.111 63.200 0.004 0.000 1.058 133 S HN 0.501 nan 8.310 nan 0.000 0.552 134 V N 0.197 120.112 119.914 0.002 0.000 3.671 134 V HA 0.161 4.287 4.120 0.011 0.000 0.202 134 V C 0.913 176.995 176.094 -0.022 0.000 1.188 134 V CA 0.675 62.973 62.300 -0.004 0.000 1.325 134 V CB -0.807 31.017 31.823 0.001 0.000 1.470 134 V HN 0.930 nan 8.190 nan 0.000 0.520 135 D N -0.689 119.686 120.400 -0.041 0.000 2.602 135 D HA 0.077 4.723 4.640 0.011 0.000 0.284 135 D C 0.568 176.834 176.300 -0.056 0.000 1.065 135 D CA 0.442 54.413 54.000 -0.047 0.000 0.923 135 D CB 0.045 40.811 40.800 -0.056 0.000 1.373 135 D HN 0.352 nan 8.370 nan 0.000 0.492 136 T N 1.560 116.067 114.554 -0.079 0.000 2.771 136 T HA 0.370 4.727 4.350 0.011 0.000 0.291 136 T C -0.012 174.653 174.700 -0.059 0.000 0.954 136 T CA -0.784 61.267 62.100 -0.082 0.000 1.045 136 T CB 1.368 70.159 68.868 -0.129 0.000 0.917 136 T HN -0.033 nan 8.240 nan 0.000 0.484 137 R N 2.802 123.277 120.500 -0.041 0.000 2.594 137 R HA 0.256 4.603 4.340 0.011 0.000 0.272 137 R C -0.209 176.080 176.300 -0.018 0.000 1.074 137 R CA -0.294 55.792 56.100 -0.024 0.000 1.105 137 R CB -0.056 30.231 30.300 -0.021 0.000 1.008 137 R HN 0.615 nan 8.270 nan 0.000 0.472 138 N N 1.239 119.936 118.700 -0.005 0.000 2.443 138 N HA 0.388 5.135 4.740 0.011 0.000 0.269 138 N C -0.669 174.842 175.510 0.001 0.000 0.985 138 N CA -0.288 52.764 53.050 0.004 0.000 0.921 138 N CB 1.598 40.093 38.487 0.013 0.000 1.195 138 N HN 0.345 nan 8.380 nan 0.000 0.492 139 I N 2.510 123.081 120.570 0.003 0.000 2.377 139 I HA 0.347 4.524 4.170 0.011 0.000 0.293 139 I C 0.149 176.273 176.117 0.013 0.000 0.987 139 I CA -1.105 60.194 61.300 -0.002 0.000 1.185 139 I CB 1.277 39.272 38.000 -0.009 0.000 1.341 139 I HN 0.221 nan 8.210 nan 0.000 0.455 140 V N 5.208 125.128 119.914 0.011 0.000 2.997 140 V HA 0.677 4.803 4.120 0.011 0.000 0.311 140 V C -0.284 175.824 176.094 0.023 0.000 1.066 140 V CA -0.601 61.715 62.300 0.028 0.000 1.039 140 V CB 1.907 33.749 31.823 0.031 0.000 1.081 140 V HN 0.691 nan 8.190 nan 0.000 0.467 141 L N 0.394 121.642 121.223 0.041 0.000 2.838 141 L HA 0.782 5.128 4.340 0.011 0.000 0.266 141 L C -0.522 176.375 176.870 0.045 0.000 1.040 141 L CA -0.653 54.201 54.840 0.023 0.000 0.906 141 L CB 2.057 44.124 42.059 0.014 0.000 1.501 141 L HN 1.022 nan 8.230 nan 0.000 0.407 142 A N 1.262 124.090 122.820 0.014 0.000 2.301 142 A HA 0.670 4.997 4.320 0.011 0.000 0.312 142 A C -0.958 176.653 177.584 0.045 0.000 1.182 142 A CA -0.365 51.693 52.037 0.035 0.000 0.826 142 A CB 1.155 20.121 19.000 -0.058 0.000 1.134 142 A HN 0.316 nan 8.150 nan 0.000 0.501 143 V N 3.477 123.438 119.914 0.078 0.000 2.304 143 V HA 0.141 4.267 4.120 0.011 0.000 0.269 143 V C -0.113 176.021 176.094 0.067 0.000 1.036 143 V CA -0.343 61.996 62.300 0.065 0.000 0.840 143 V CB 0.949 32.815 31.823 0.073 0.000 1.036 143 V HN 0.924 nan 8.190 nan 0.000 0.466 144 D N 3.966 124.392 120.400 0.043 0.000 2.371 144 D HA 0.006 4.653 4.640 0.011 0.000 0.234 144 D C 1.485 177.817 176.300 0.054 0.000 1.049 144 D CA 0.618 54.640 54.000 0.038 0.000 0.907 144 D CB 0.485 41.293 40.800 0.013 0.000 0.891 144 D HN 0.493 nan 8.370 nan 0.000 0.531 145 L N -0.324 120.936 121.223 0.061 0.000 2.408 145 L HA 0.088 4.434 4.340 0.011 0.000 0.215 145 L C 1.453 178.378 176.870 0.091 0.000 1.081 145 L CA 0.536 55.416 54.840 0.066 0.000 0.840 145 L CB 0.290 42.377 42.059 0.045 0.000 1.002 145 L HN -0.216 nan 8.230 nan 0.000 0.468 146 E N -0.295 119.967 120.200 0.104 0.000 2.465 146 E HA -0.025 4.331 4.350 0.011 0.000 0.195 146 E C 1.563 178.282 176.600 0.200 0.000 1.028 146 E CA -0.045 56.440 56.400 0.142 0.000 0.899 146 E CB 0.403 30.171 29.700 0.114 0.000 1.032 146 E HN 0.089 nan 8.360 nan 0.000 0.468 147 K N 0.651 121.150 120.400 0.165 0.000 2.367 147 K HA 0.008 4.334 4.320 0.011 0.000 0.195 147 K C 1.148 177.799 176.600 0.086 0.000 1.060 147 K CA 0.627 56.995 56.287 0.134 0.000 1.022 147 K CB 0.554 33.115 32.500 0.100 0.000 0.894 147 K HN 0.148 nan 8.250 nan 0.000 0.540 148 V N 0.636 120.640 119.914 0.150 0.000 3.429 148 V HA 0.069 4.195 4.120 0.011 0.000 0.272 148 V C 0.754 176.992 176.094 0.239 0.000 1.252 148 V CA 0.571 62.974 62.300 0.172 0.000 1.219 148 V CB -1.950 29.986 31.823 0.187 0.000 0.976 148 V HN 0.208 nan 8.190 nan 0.000 0.544 149 G N 1.504 110.425 108.800 0.202 0.000 2.428 149 G HA2 0.421 4.387 3.960 0.011 0.000 0.293 149 G HA3 0.421 4.387 3.960 0.011 0.000 0.293 149 G C 0.016 174.893 174.900 -0.039 0.000 1.059 149 G CA -0.202 44.889 45.100 -0.014 0.000 1.194 149 G HN 0.804 nan 8.290 nan 0.000 0.435 150 K N 2.920 123.013 120.400 -0.512 0.000 2.132 150 K HA -0.036 4.291 4.320 0.011 0.000 0.377 150 K C -0.947 175.488 176.600 -0.274 0.000 1.694 150 K CA -0.624 55.501 56.287 -0.271 0.000 1.105 150 K CB -0.318 32.188 32.500 0.009 0.000 1.396 150 K HN 0.526 nan 8.250 nan 0.000 0.463 151 N N 1.485 119.997 118.700 -0.313 0.000 2.340 151 N HA -0.020 4.726 4.740 0.011 0.000 0.236 151 N C 0.144 175.643 175.510 -0.018 0.000 1.296 151 N CA 0.131 53.143 53.050 -0.063 0.000 0.896 151 N CB 0.534 39.037 38.487 0.027 0.000 1.127 151 N HN 0.383 nan 8.380 nan 0.000 0.442 152 D N 0.594 121.009 120.400 0.026 0.000 2.355 152 D HA -0.014 4.633 4.640 0.011 0.000 0.253 152 D C -0.380 175.909 176.300 -0.018 0.000 1.187 152 D CA 0.786 54.791 54.000 0.008 0.000 0.900 152 D CB -0.015 40.798 40.800 0.021 0.000 0.915 152 D HN 0.417 nan 8.370 nan 0.000 0.516 153 D N -0.684 119.701 120.400 -0.026 0.000 2.520 153 D HA 0.019 4.665 4.640 0.011 0.000 0.223 153 D C 0.333 176.607 176.300 -0.043 0.000 1.186 153 D CA -0.041 53.929 54.000 -0.051 0.000 0.821 153 D CB 1.126 41.904 40.800 -0.037 0.000 1.072 153 D HN 0.005 nan 8.370 nan 0.000 0.518 154 V N 0.659 120.560 119.914 -0.021 0.000 2.540 154 V HA 0.106 4.233 4.120 0.011 0.000 0.297 154 V C 1.324 177.477 176.094 0.099 0.000 1.024 154 V CA -0.205 62.108 62.300 0.021 0.000 1.105 154 V CB 0.097 31.906 31.823 -0.022 0.000 0.938 154 V HN -0.032 nan 8.190 nan 0.000 0.482 155 F N 3.639 123.591 119.950 0.005 0.000 2.123 155 F HA 0.316 4.850 4.527 0.011 0.000 0.276 155 F C 1.127 176.953 175.800 0.042 0.000 1.198 155 F CA 0.122 58.139 58.000 0.028 0.000 1.102 155 F CB 0.247 39.276 39.000 0.049 0.000 1.023 155 F HN 0.522 nan 8.300 nan 0.000 0.506 156 L N 2.289 123.689 121.223 0.295 0.000 3.523 156 L HA -0.160 4.186 4.340 0.011 0.000 0.668 156 L C -0.222 176.748 176.870 0.166 0.000 1.211 156 L CA 0.610 55.510 54.840 0.100 0.000 1.096 156 L CB -2.204 39.877 42.059 0.035 0.000 1.617 156 L HN 0.541 nan 8.230 nan 0.000 0.873 157 T N 0.052 114.534 114.554 -0.120 0.000 2.819 157 T HA 0.382 4.739 4.350 0.011 0.000 0.282 157 T C 1.504 176.322 174.700 0.197 0.000 1.013 157 T CA 0.384 62.459 62.100 -0.041 0.000 1.159 157 T CB 0.516 69.252 68.868 -0.219 0.000 1.007 157 T HN 2.208 nan 8.240 nan 0.000 0.514 158 G N 1.960 110.837 108.800 0.129 0.000 2.249 158 G HA2 -0.202 3.765 3.960 0.011 0.000 0.273 158 G HA3 -0.202 3.765 3.960 0.011 0.000 0.273 158 G C -0.384 174.366 174.900 -0.251 0.000 1.036 158 G CA -0.058 45.016 45.100 -0.043 0.000 0.824 158 G HN 0.871 nan 8.290 nan 0.000 0.504 159 W N -0.477 120.817 121.300 -0.010 0.000 3.259 159 W HA 0.500 5.167 4.660 0.011 0.000 0.331 159 W C -0.719 175.786 176.519 -0.023 0.000 1.144 159 W CA -1.055 56.269 57.345 -0.035 0.000 1.227 159 W CB 1.271 30.695 29.460 -0.061 0.000 1.371 159 W HN -0.022 nan 8.180 nan 0.000 0.491 160 D N 3.155 123.671 120.400 0.194 0.000 2.277 160 D HA 0.328 4.975 4.640 0.011 0.000 0.249 160 D C -0.052 176.317 176.300 0.115 0.000 1.134 160 D CA -0.029 54.039 54.000 0.114 0.000 0.863 160 D CB 1.331 42.168 40.800 0.061 0.000 1.143 160 D HN 0.209 nan 8.370 nan 0.000 0.458 161 I N 2.318 122.929 120.570 0.068 0.000 2.371 161 I HA 0.034 4.211 4.170 0.011 0.000 0.290 161 I C 1.384 177.511 176.117 0.016 0.000 1.028 161 I CA -0.191 61.120 61.300 0.018 0.000 1.345 161 I CB 1.310 39.302 38.000 -0.014 0.000 1.407 161 I HN 0.270 nan 8.210 nan 0.000 0.501 162 E N 3.137 123.342 120.200 0.007 0.000 2.099 162 E HA 0.049 4.405 4.350 0.011 0.000 0.191 162 E C -0.174 176.440 176.600 0.024 0.000 0.962 162 E CA 0.557 56.967 56.400 0.017 0.000 0.826 162 E CB 0.468 30.177 29.700 0.015 0.000 0.788 162 E HN 0.716 nan 8.360 nan 0.000 0.461 163 S N -1.122 114.595 115.700 0.029 0.000 2.560 163 S HA 0.310 4.786 4.470 0.011 0.000 0.283 163 S C -1.337 173.356 174.600 0.154 0.000 1.141 163 S CA -0.874 57.370 58.200 0.074 0.000 0.902 163 S CB 0.002 63.236 63.200 0.056 0.000 1.104 163 S HN 0.160 nan 8.310 nan 0.000 0.454 164 F N 3.916 123.862 119.950 -0.006 0.000 2.325 164 F HA 0.543 5.076 4.527 0.011 0.000 0.369 164 F C 0.535 176.364 175.800 0.048 0.000 1.095 164 F CA -0.301 57.711 58.000 0.020 0.000 1.082 164 F CB 0.912 39.928 39.000 0.026 0.000 1.289 164 F HN 1.009 nan 8.300 nan 0.000 0.462 165 T N 2.255 116.893 114.554 0.139 0.000 2.768 165 T HA 0.930 5.287 4.350 0.011 0.000 0.268 165 T C -0.652 173.964 174.700 -0.139 0.000 0.969 165 T CA -0.909 61.161 62.100 -0.049 0.000 1.008 165 T CB 1.899 70.761 68.868 -0.010 0.000 1.371 165 T HN 0.685 nan 8.240 nan 0.000 0.587 166 A N -0.055 122.651 122.820 -0.190 0.000 2.594 166 A HA 0.600 4.926 4.320 0.011 0.000 0.296 166 A C -0.992 176.458 177.584 -0.223 0.000 1.061 166 A CA -0.844 50.999 52.037 -0.322 0.000 0.689 166 A CB 1.312 19.812 19.000 -0.832 0.000 1.280 166 A HN 0.929 nan 8.150 nan 0.000 0.406 167 V N 3.966 123.772 119.914 -0.181 0.000 2.352 167 V HA 0.147 4.273 4.120 0.011 0.000 0.253 167 V C 1.911 177.923 176.094 -0.135 0.000 1.083 167 V CA 0.416 62.648 62.300 -0.115 0.000 0.993 167 V CB -0.193 31.592 31.823 -0.063 0.000 1.111 167 V HN 1.252 nan 8.190 nan 0.000 0.490 168 V N 2.549 122.393 119.914 -0.117 0.000 2.277 168 V HA -0.225 3.902 4.120 0.011 0.000 0.253 168 V C 1.185 177.229 176.094 -0.083 0.000 1.067 168 V CA 1.350 63.591 62.300 -0.098 0.000 1.047 168 V CB -0.756 31.026 31.823 -0.069 0.000 0.649 168 V HN 0.738 nan 8.190 nan 0.000 0.447 169 K N 2.971 123.324 120.400 -0.077 0.000 2.349 169 K HA 0.335 4.661 4.320 0.011 0.000 0.289 169 K C -2.154 174.390 176.600 -0.093 0.000 1.064 169 K CA -1.343 54.899 56.287 -0.076 0.000 0.947 169 K CB 0.592 33.048 32.500 -0.072 0.000 1.007 169 K HN 0.466 nan 8.250 nan 0.000 0.478 170 P HA 0.117 nan 4.420 nan 0.000 0.275 170 P C -1.056 176.146 177.300 -0.165 0.000 1.266 170 P CA -0.596 62.438 63.100 -0.109 0.000 0.793 170 P CB 0.704 32.356 31.700 -0.079 0.000 1.074 171 A N 1.402 124.082 122.820 -0.233 0.000 2.285 171 A HA 0.403 4.730 4.320 0.011 0.000 0.310 171 A C -0.419 176.847 177.584 -0.530 0.000 1.266 171 A CA -0.612 51.174 52.037 -0.419 0.000 0.832 171 A CB -0.329 18.341 19.000 -0.550 0.000 1.163 171 A HN 0.402 nan 8.150 nan 0.000 0.499 172 N N 2.405 120.860 118.700 -0.409 0.000 2.437 172 N HA 0.439 5.186 4.740 0.011 0.000 0.243 172 N C -0.878 174.433 175.510 -0.330 0.000 1.041 172 N CA 0.224 53.105 53.050 -0.282 0.000 0.940 172 N CB 0.208 38.609 38.487 -0.143 0.000 1.133 172 N HN 0.519 nan 8.380 nan 0.000 0.506 173 F N 0.518 120.435 119.950 -0.056 0.000 2.368 173 F HA 0.563 5.097 4.527 0.011 0.000 0.315 173 F C 1.046 176.822 175.800 -0.040 0.000 1.145 173 F CA -1.065 56.905 58.000 -0.051 0.000 1.095 173 F CB 0.819 39.785 39.000 -0.057 0.000 1.286 173 F HN 0.294 nan 8.300 nan 0.000 0.530 174 A N 2.320 125.257 122.820 0.195 0.000 2.267 174 A HA 0.639 4.965 4.320 0.011 0.000 0.315 174 A C -1.551 176.083 177.584 0.083 0.000 1.297 174 A CA -0.439 51.658 52.037 0.100 0.000 0.865 174 A CB 0.450 19.482 19.000 0.054 0.000 1.165 174 A HN 0.572 nan 8.150 nan 0.000 0.513 175 L N 2.360 123.614 121.223 0.051 0.000 2.401 175 L HA 0.451 4.798 4.340 0.011 0.000 0.263 175 L C 0.014 176.880 176.870 -0.007 0.000 1.004 175 L CA 0.197 55.036 54.840 -0.001 0.000 0.881 175 L CB -0.202 41.829 42.059 -0.048 0.000 1.219 175 L HN 0.904 nan 8.230 nan 0.000 0.441 176 E N 2.872 123.067 120.200 -0.008 0.000 2.260 176 E HA -0.253 4.104 4.350 0.011 0.000 0.204 176 E C -0.496 176.102 176.600 -0.004 0.000 1.319 176 E CA 0.764 57.158 56.400 -0.009 0.000 0.679 176 E CB -1.109 28.581 29.700 -0.015 0.000 1.158 176 E HN 0.891 nan 8.360 nan 0.000 0.376 177 D N -0.349 120.051 120.400 0.000 0.000 2.708 177 D HA -0.212 4.434 4.640 0.011 0.000 0.236 177 D C -0.312 175.989 176.300 0.001 0.000 1.146 177 D CA 1.618 55.618 54.000 0.000 0.000 0.662 177 D CB -0.269 40.529 40.800 -0.003 0.000 1.059 177 D HN 0.407 nan 8.370 nan 0.000 0.428 178 R N -0.191 120.313 120.500 0.006 0.000 2.937 178 R HA 0.245 4.591 4.340 0.011 0.000 0.273 178 R C -1.271 175.041 176.300 0.020 0.000 1.176 178 R CA -0.917 55.187 56.100 0.008 0.000 1.132 178 R CB 0.758 31.060 30.300 0.004 0.000 1.270 178 R HN 0.100 nan 8.270 nan 0.000 0.425 179 L N 0.730 121.966 121.223 0.022 0.000 2.380 179 L HA 0.487 4.833 4.340 0.011 0.000 0.273 179 L C -0.227 176.672 176.870 0.048 0.000 1.138 179 L CA 0.423 55.288 54.840 0.040 0.000 0.832 179 L CB 0.593 42.665 42.059 0.021 0.000 1.124 179 L HN 0.540 nan 8.230 nan 0.000 0.454 180 E N 1.622 121.878 120.200 0.093 0.000 2.243 180 E HA 0.617 4.973 4.350 0.011 0.000 0.260 180 E C -0.997 175.673 176.600 0.116 0.000 0.985 180 E CA -0.972 55.485 56.400 0.096 0.000 0.858 180 E CB 1.788 31.546 29.700 0.097 0.000 1.210 180 E HN 0.708 nan 8.360 nan 0.000 0.411 181 S N 0.859 116.608 115.700 0.081 0.000 2.647 181 S HA 0.259 4.736 4.470 0.011 0.000 0.300 181 S C -1.255 173.377 174.600 0.052 0.000 1.129 181 S CA -0.749 57.474 58.200 0.040 0.000 1.029 181 S CB 0.632 63.832 63.200 -0.000 0.000 1.007 181 S HN 0.389 nan 8.310 nan 0.000 0.484 182 K N 5.648 126.078 120.400 0.050 0.000 2.292 182 K HA 0.565 4.891 4.320 0.011 0.000 0.257 182 K C -1.369 175.210 176.600 -0.034 0.000 0.940 182 K CA -0.639 55.675 56.287 0.045 0.000 0.811 182 K CB 0.937 33.547 32.500 0.184 0.000 1.120 182 K HN 0.635 nan 8.250 nan 0.000 0.428 183 L N 2.196 123.420 121.223 0.002 0.000 2.330 183 L HA 0.334 4.681 4.340 0.011 0.000 0.271 183 L C -0.604 176.330 176.870 0.106 0.000 1.013 183 L CA -0.903 53.944 54.840 0.013 0.000 0.816 183 L CB 1.828 43.922 42.059 0.059 0.000 1.287 183 L HN 0.695 nan 8.230 nan 0.000 0.435 184 D N 0.898 121.340 120.400 0.070 0.000 2.460 184 D HA 0.236 4.882 4.640 0.011 0.000 0.232 184 D C -1.291 175.113 176.300 0.174 0.000 1.079 184 D CA -0.180 53.992 54.000 0.286 0.000 0.864 184 D CB 0.451 41.379 40.800 0.213 0.000 1.048 184 D HN 0.101 nan 8.370 nan 0.000 0.523 185 Y N 2.075 122.551 120.300 0.293 0.000 2.350 185 Y HA 0.305 4.861 4.550 0.011 0.000 0.340 185 Y C 0.562 176.677 175.900 0.358 0.000 1.006 185 Y CA -0.327 57.938 58.100 0.274 0.000 1.166 185 Y CB 1.263 39.906 38.460 0.305 0.000 1.168 185 Y HN 0.193 nan 8.280 nan 0.000 0.502 186 Q N 3.740 123.792 119.800 0.420 0.000 2.347 186 Q HA 0.363 4.709 4.340 0.011 0.000 0.262 186 Q C -1.405 174.759 176.000 0.273 0.000 0.980 186 Q CA -1.042 54.893 55.803 0.219 0.000 0.867 186 Q CB 1.990 30.792 28.738 0.106 0.000 1.242 186 Q HN 0.447 nan 8.270 nan 0.000 0.453 187 L N 3.828 125.026 121.223 -0.040 0.000 2.277 187 L HA 0.340 4.686 4.340 0.011 0.000 0.284 187 L C -0.833 175.891 176.870 -0.244 0.000 1.028 187 L CA -0.142 54.571 54.840 -0.212 0.000 0.835 187 L CB 0.736 42.489 42.059 -0.510 0.000 1.215 187 L HN 0.448 nan 8.230 nan 0.000 0.425 188 R N 6.707 127.128 120.500 -0.132 0.000 2.202 188 R HA 0.570 4.917 4.340 0.011 0.000 0.334 188 R C -0.730 175.504 176.300 -0.110 0.000 1.036 188 R CA -0.365 55.662 56.100 -0.122 0.000 0.878 188 R CB 0.838 31.106 30.300 -0.053 0.000 1.067 188 R HN 0.788 nan 8.270 nan 0.000 0.457 189 I N -1.041 119.457 120.570 -0.121 0.000 2.730 189 I HA 0.515 4.692 4.170 0.011 0.000 0.298 189 I C -0.103 176.098 176.117 0.139 0.000 1.089 189 I CA -0.917 60.370 61.300 -0.023 0.000 1.041 189 I CB 2.410 40.310 38.000 -0.166 0.000 1.235 189 I HN 0.385 nan 8.210 nan 0.000 0.423 190 S N 4.273 120.109 115.700 0.227 0.000 2.578 190 S HA 0.603 5.080 4.470 0.011 0.000 0.301 190 S C -0.375 174.365 174.600 0.233 0.000 1.091 190 S CA -0.856 57.476 58.200 0.220 0.000 1.032 190 S CB 2.033 65.299 63.200 0.111 0.000 1.064 190 S HN 0.905 nan 8.310 nan 0.000 0.508 191 R N 0.957 121.401 120.500 -0.092 0.000 2.582 191 R HA 0.222 4.568 4.340 0.011 0.000 0.271 191 R C -0.206 175.874 176.300 -0.367 0.000 1.078 191 R CA -0.228 55.459 56.100 -0.687 0.000 1.127 191 R CB 0.390 30.054 30.300 -1.060 0.000 1.038 191 R HN 0.797 nan 8.270 nan 0.000 0.500 192 Q N 3.940 123.435 119.800 -0.508 0.000 3.027 192 Q HA 0.052 4.399 4.340 0.011 0.000 0.260 192 Q C -1.112 174.599 176.000 -0.483 0.000 1.379 192 Q CA -0.356 55.222 55.803 -0.374 0.000 1.038 192 Q CB 0.023 28.591 28.738 -0.282 0.000 1.578 192 Q HN 0.438 nan 8.270 nan 0.000 0.571 193 Y N -0.738 119.244 120.300 -0.531 0.000 2.620 193 Y HA 0.169 4.725 4.550 0.010 0.000 0.330 193 Y C 0.202 176.031 175.900 -0.119 0.000 1.186 193 Y CA -0.224 57.496 58.100 -0.633 0.000 1.467 193 Y CB 0.201 38.263 38.460 -0.664 0.000 1.262 193 Y HN 0.479 nan 8.280 nan 0.000 0.550 194 F N 0.887 120.647 119.950 -0.316 0.000 1.765 194 F HA -0.150 4.383 4.527 0.011 0.000 0.251 194 F C 1.736 177.534 175.800 -0.004 0.000 1.269 194 F CA 0.972 58.849 58.000 -0.205 0.000 1.236 194 F CB -0.990 37.813 39.000 -0.328 0.000 2.076 194 F HN 0.404 nan 8.300 nan 0.000 0.106 195 S N 0.780 116.633 115.700 0.256 0.000 2.528 195 S HA -0.169 4.307 4.470 0.011 0.000 0.244 195 S C 1.418 176.110 174.600 0.154 0.000 0.982 195 S CA 1.491 59.792 58.200 0.169 0.000 0.953 195 S CB -0.987 62.375 63.200 0.269 0.000 0.754 195 S HN 0.555 nan 8.310 nan 0.000 0.529 196 Y N 0.997 121.216 120.300 -0.135 0.000 2.516 196 Y HA 0.304 4.860 4.550 0.011 0.000 0.291 196 Y C 1.846 177.667 175.900 -0.131 0.000 1.131 196 Y CA -0.703 57.317 58.100 -0.132 0.000 1.281 196 Y CB -0.523 37.814 38.460 -0.205 0.000 1.013 196 Y HN 0.330 nan 8.280 nan 0.000 0.554 197 I N -0.029 120.509 120.570 -0.054 0.000 2.368 197 I HA -0.075 4.101 4.170 0.011 0.000 0.238 197 I C -0.594 175.411 176.117 -0.187 0.000 1.076 197 I CA 0.329 61.555 61.300 -0.122 0.000 1.397 197 I CB -1.172 36.727 38.000 -0.167 0.000 1.141 197 I HN -0.056 nan 8.210 nan 0.000 0.430 198 P HA -0.076 nan 4.420 nan 0.000 0.225 198 P C 0.683 177.925 177.300 -0.096 0.000 1.148 198 P CA 1.395 64.395 63.100 -0.167 0.000 0.779 198 P CB -0.015 31.582 31.700 -0.172 0.000 0.780 199 N N -2.257 116.392 118.700 -0.085 0.000 2.273 199 N HA 0.138 4.885 4.740 0.011 0.000 0.192 199 N C 0.877 176.402 175.510 0.026 0.000 1.132 199 N CA 0.299 53.338 53.050 -0.019 0.000 0.887 199 N CB 0.862 39.330 38.487 -0.031 0.000 1.048 199 N HN 0.094 nan 8.380 nan 0.000 0.490 200 I N 0.204 120.735 120.570 -0.066 0.000 3.680 200 I HA 0.096 4.272 4.170 0.011 0.000 0.261 200 I C 1.827 177.802 176.117 -0.237 0.000 1.121 200 I CA 0.061 61.310 61.300 -0.085 0.000 1.429 200 I CB -0.490 37.465 38.000 -0.076 0.000 1.719 200 I HN -0.203 nan 8.210 nan 0.000 0.413 201 I N 1.709 122.188 120.570 -0.151 0.000 2.113 201 I HA -0.236 3.940 4.170 0.011 0.000 0.238 201 I C 2.729 178.661 176.117 -0.309 0.000 1.070 201 I CA 1.655 62.865 61.300 -0.150 0.000 1.332 201 I CB -1.038 36.961 38.000 -0.002 0.000 1.044 201 I HN 0.154 nan 8.210 nan 0.000 0.402 202 L N 0.497 121.504 121.223 -0.359 0.000 1.955 202 L HA -0.181 4.166 4.340 0.011 0.000 0.213 202 L C 0.067 176.438 176.870 -0.830 0.000 1.072 202 L CA 2.143 56.597 54.840 -0.643 0.000 0.755 202 L CB -2.356 39.333 42.059 -0.617 0.000 0.888 202 L HN 0.140 nan 8.230 nan 0.000 0.432 203 P HA -0.230 nan 4.420 nan 0.000 0.217 203 P C 1.911 178.800 177.300 -0.686 0.000 1.151 203 P CA 1.677 64.493 63.100 -0.474 0.000 0.849 203 P CB -0.067 31.479 31.700 -0.256 0.000 0.787 204 M N -1.710 117.365 119.600 -0.875 0.000 2.159 204 M HA -0.148 4.338 4.480 0.011 0.000 0.263 204 M C 1.933 177.924 176.300 -0.516 0.000 1.063 204 M CA 1.681 56.512 55.300 -0.781 0.000 1.110 204 M CB -0.539 31.698 32.600 -0.605 0.000 1.374 204 M HN -0.040 nan 8.290 nan 0.000 0.411 205 L N -1.167 119.708 121.223 -0.582 0.000 2.023 205 L HA -0.184 4.162 4.340 0.011 0.000 0.205 205 L C 2.237 178.553 176.870 -0.924 0.000 1.073 205 L CA 1.305 55.685 54.840 -0.768 0.000 0.745 205 L CB -0.673 40.987 42.059 -0.664 0.000 0.900 205 L HN 0.257 nan 8.230 nan 0.000 0.435 206 F N 0.818 120.412 119.950 -0.594 0.000 2.063 206 F HA -0.371 4.163 4.527 0.011 0.000 0.298 206 F C 2.586 178.167 175.800 -0.366 0.000 1.109 206 F CA 1.550 59.318 58.000 -0.386 0.000 1.212 206 F CB -0.530 38.358 39.000 -0.186 0.000 0.973 206 F HN 0.139 nan 8.300 nan 0.000 0.480 207 I N -0.738 119.763 120.570 -0.115 0.000 2.248 207 I HA -0.274 3.902 4.170 0.011 0.000 0.248 207 I C 2.274 178.237 176.117 -0.256 0.000 1.107 207 I CA 1.447 62.682 61.300 -0.108 0.000 1.373 207 I CB -0.743 37.248 38.000 -0.016 0.000 1.055 207 I HN 0.171 nan 8.210 nan 0.000 0.418 208 L N 0.287 121.218 121.223 -0.487 0.000 2.141 208 L HA -0.078 4.268 4.340 0.011 0.000 0.209 208 L C 2.119 178.379 176.870 -1.017 0.000 1.094 208 L CA 1.760 56.107 54.840 -0.820 0.000 0.763 208 L CB -0.567 40.918 42.059 -0.956 0.000 0.908 208 L HN 0.121 nan 8.230 nan 0.000 0.437 209 F N -0.009 119.556 119.950 -0.643 0.000 2.074 209 F HA -0.048 4.485 4.527 0.010 0.000 0.293 209 F C 2.411 178.028 175.800 -0.305 0.000 1.116 209 F CA 0.993 58.707 58.000 -0.477 0.000 1.212 209 F CB -1.286 37.669 39.000 -0.075 0.000 0.998 209 F HN -0.042 nan 8.300 nan 0.000 0.471 210 I N 0.248 120.804 120.570 -0.023 0.000 2.181 210 I HA -0.441 3.736 4.170 0.011 0.000 0.247 210 I C 2.720 178.761 176.117 -0.128 0.000 1.081 210 I CA 1.832 63.094 61.300 -0.062 0.000 1.340 210 I CB -0.992 36.974 38.000 -0.058 0.000 1.036 210 I HN 0.271 nan 8.210 nan 0.000 0.417 211 S N 1.965 117.500 115.700 -0.276 0.000 2.378 211 S HA -0.243 4.234 4.470 0.011 0.000 0.229 211 S C 1.377 175.832 174.600 -0.240 0.000 1.052 211 S CA 2.188 60.174 58.200 -0.357 0.000 1.084 211 S CB -0.653 62.059 63.200 -0.812 0.000 0.950 211 S HN 0.666 nan 8.310 nan 0.000 0.440 212 W N 0.801 121.902 121.300 -0.332 0.000 3.151 212 W HA 0.613 5.279 4.660 0.009 0.000 0.424 212 W C 1.314 177.583 176.519 -0.416 0.000 1.012 212 W CA -0.576 56.386 57.345 -0.639 0.000 2.018 212 W CB -1.573 27.521 29.460 -0.610 0.000 1.087 212 W HN 0.073 nan 8.180 nan 0.000 0.740 213 T N 1.161 115.755 114.554 0.067 0.000 3.035 213 T HA 0.044 4.401 4.350 0.011 0.000 0.268 213 T C 1.780 176.582 174.700 0.170 0.000 1.109 213 T CA 1.676 63.825 62.100 0.083 0.000 1.119 213 T CB -0.094 68.769 68.868 -0.009 0.000 0.900 213 T HN 0.305 nan 8.240 nan 0.000 0.503 214 A N -0.526 122.306 122.820 0.020 0.000 2.276 214 A HA 0.336 4.662 4.320 0.011 0.000 0.212 214 A C 1.448 179.178 177.584 0.243 0.000 1.230 214 A CA -0.003 52.086 52.037 0.088 0.000 0.844 214 A CB -0.828 18.184 19.000 0.022 0.000 0.860 214 A HN 0.659 nan 8.150 nan 0.000 0.486 215 F N -2.096 118.011 119.950 0.263 0.000 2.473 215 F HA -0.029 4.503 4.527 0.009 0.000 0.294 215 F C 1.481 177.232 175.800 -0.082 0.000 1.103 215 F CA -0.214 57.785 58.000 -0.001 0.000 1.442 215 F CB 0.119 38.992 39.000 -0.211 0.000 1.097 215 F HN 0.461 nan 8.300 nan 0.000 0.547 216 W N 1.095 122.483 121.300 0.146 0.000 3.364 216 W HA 0.248 4.913 4.660 0.008 0.000 0.397 216 W C 0.486 177.039 176.519 0.056 0.000 1.107 216 W CA 0.054 57.443 57.345 0.073 0.000 1.892 216 W CB 0.015 29.503 29.460 0.046 0.000 1.027 216 W HN -0.188 nan 8.180 nan 0.000 0.761 217 S N -0.807 115.034 115.700 0.236 0.000 2.599 217 S HA 0.500 4.977 4.470 0.011 0.000 0.287 217 S C 0.666 175.342 174.600 0.126 0.000 1.105 217 S CA -0.270 58.027 58.200 0.162 0.000 0.899 217 S CB 1.976 65.264 63.200 0.146 0.000 1.100 217 S HN -0.041 nan 8.310 nan 0.000 0.482 218 T N 1.044 115.664 114.554 0.110 0.000 2.987 218 T HA 0.166 4.522 4.350 0.011 0.000 0.248 218 T C 0.601 175.389 174.700 0.147 0.000 0.997 218 T CA 0.291 62.455 62.100 0.105 0.000 1.013 218 T CB -0.128 68.784 68.868 0.072 0.000 1.077 218 T HN 0.762 nan 8.240 nan 0.000 0.483 219 S N 1.847 117.628 115.700 0.135 0.000 2.516 219 S HA 0.164 4.640 4.470 0.011 0.000 0.282 219 S C 0.676 175.394 174.600 0.195 0.000 1.286 219 S CA -0.622 57.671 58.200 0.155 0.000 1.066 219 S CB 0.411 63.672 63.200 0.102 0.000 0.884 219 S HN 0.286 nan 8.310 nan 0.000 0.491 220 Y N 2.614 122.958 120.300 0.074 0.000 2.184 220 Y HA -0.034 4.520 4.550 0.007 0.000 0.290 220 Y C 2.409 178.294 175.900 -0.025 0.000 1.129 220 Y CA 1.888 59.973 58.100 -0.025 0.000 1.144 220 Y CB -0.407 37.893 38.460 -0.267 0.000 0.995 220 Y HN 0.809 nan 8.280 nan 0.000 0.513 221 E N 0.549 120.783 120.200 0.056 0.000 2.114 221 E HA -0.224 4.132 4.350 0.011 0.000 0.199 221 E C 1.940 178.504 176.600 -0.060 0.000 1.008 221 E CA 1.551 57.938 56.400 -0.022 0.000 0.810 221 E CB -0.455 29.267 29.700 0.038 0.000 0.739 221 E HN 0.488 nan 8.360 nan 0.000 0.456 222 A N -0.266 122.543 122.820 -0.018 0.000 2.308 222 A HA 0.086 4.412 4.320 0.011 0.000 0.217 222 A C 1.570 179.136 177.584 -0.029 0.000 1.216 222 A CA 0.197 52.224 52.037 -0.016 0.000 0.864 222 A CB -0.010 18.999 19.000 0.015 0.000 0.902 222 A HN 0.090 nan 8.150 nan 0.000 0.499 223 N N -0.397 118.268 118.700 -0.058 0.000 2.405 223 N HA -0.030 4.716 4.740 0.011 0.000 0.175 223 N C 1.727 177.159 175.510 -0.129 0.000 1.051 223 N CA 1.475 54.494 53.050 -0.052 0.000 0.899 223 N CB 0.362 38.860 38.487 0.019 0.000 1.000 223 N HN 0.435 nan 8.380 nan 0.000 0.451 224 V N -2.678 117.087 119.914 -0.248 0.000 2.492 224 V HA 0.065 4.191 4.120 0.011 0.000 0.241 224 V C 1.809 177.831 176.094 -0.120 0.000 1.041 224 V CA 1.250 63.409 62.300 -0.234 0.000 1.057 224 V CB -1.161 30.426 31.823 -0.392 0.000 0.711 224 V HN -0.023 nan 8.190 nan 0.000 0.468 225 T N 1.263 115.753 114.554 -0.107 0.000 2.946 225 T HA -0.070 4.286 4.350 0.011 0.000 0.270 225 T C 1.553 176.231 174.700 -0.037 0.000 1.129 225 T CA 1.891 63.958 62.100 -0.056 0.000 1.103 225 T CB -0.301 68.542 68.868 -0.042 0.000 0.839 225 T HN 0.319 nan 8.240 nan 0.000 0.544 226 L N -0.016 121.180 121.223 -0.044 0.000 2.370 226 L HA 0.142 4.488 4.340 0.011 0.000 0.191 226 L C 2.466 179.322 176.870 -0.023 0.000 1.203 226 L CA 0.873 55.694 54.840 -0.030 0.000 0.825 226 L CB -0.822 41.219 42.059 -0.030 0.000 1.048 226 L HN 0.054 nan 8.230 nan 0.000 0.487 227 V N -0.089 119.807 119.914 -0.029 0.000 2.469 227 V HA -0.230 3.896 4.120 0.011 0.000 0.251 227 V C 2.509 178.649 176.094 0.077 0.000 1.064 227 V CA 1.183 63.478 62.300 -0.008 0.000 1.066 227 V CB -0.310 31.516 31.823 0.005 0.000 0.667 227 V HN 0.245 nan 8.190 nan 0.000 0.461 228 V N -0.825 119.115 119.914 0.043 0.000 2.302 228 V HA -0.165 3.961 4.120 0.011 0.000 0.243 228 V C 2.533 178.662 176.094 0.058 0.000 1.036 228 V CA 2.031 64.368 62.300 0.062 0.000 1.020 228 V CB -0.350 31.485 31.823 0.019 0.000 0.657 228 V HN 0.529 nan 8.190 nan 0.000 0.453 229 S N 0.408 116.127 115.700 0.031 0.000 2.420 229 S HA -0.227 4.249 4.470 0.011 0.000 0.237 229 S C 2.072 176.704 174.600 0.052 0.000 1.023 229 S CA 2.094 60.311 58.200 0.028 0.000 0.991 229 S CB -0.369 62.838 63.200 0.011 0.000 0.792 229 S HN 0.894 nan 8.310 nan 0.000 0.488 230 T N 0.153 114.761 114.554 0.091 0.000 2.896 230 T HA 0.091 4.447 4.350 0.011 0.000 0.263 230 T C 1.699 176.511 174.700 0.187 0.000 1.050 230 T CA 0.634 62.825 62.100 0.152 0.000 1.140 230 T CB -0.451 68.506 68.868 0.148 0.000 0.877 230 T HN 0.250 nan 8.240 nan 0.000 0.457 231 L N 0.905 122.233 121.223 0.175 0.000 2.131 231 L HA 0.153 4.499 4.340 0.011 0.000 0.210 231 L C 2.169 178.941 176.870 -0.163 0.000 1.092 231 L CA 1.204 55.898 54.840 -0.243 0.000 0.759 231 L CB -0.729 41.289 42.059 -0.069 0.000 0.903 231 L HN 0.300 nan 8.230 nan 0.000 0.435 232 I N -0.609 119.944 120.570 -0.028 0.000 2.113 232 I HA -0.319 3.857 4.170 0.011 0.000 0.238 232 I C 2.597 178.712 176.117 -0.003 0.000 1.070 232 I CA 1.265 62.559 61.300 -0.011 0.000 1.332 232 I CB -0.613 37.390 38.000 0.005 0.000 1.044 232 I HN 0.362 nan 8.210 nan 0.000 0.402 233 A N -0.058 122.783 122.820 0.035 0.000 1.971 233 A HA -0.367 3.959 4.320 0.011 0.000 0.222 233 A C 2.107 179.798 177.584 0.179 0.000 1.182 233 A CA 2.500 54.596 52.037 0.098 0.000 0.649 233 A CB -1.189 17.905 19.000 0.158 0.000 0.818 233 A HN 0.578 nan 8.150 nan 0.000 0.458 234 H N -0.327 118.706 119.070 -0.061 0.000 2.321 234 H HA -0.044 4.519 4.556 0.011 0.000 0.300 234 H C 1.774 177.037 175.328 -0.109 0.000 1.087 234 H CA 2.029 57.976 56.048 -0.168 0.000 1.319 234 H CB -0.245 29.132 29.762 -0.641 0.000 1.379 234 H HN 0.473 nan 8.280 nan 0.000 0.501 235 I N 0.109 120.642 120.570 -0.062 0.000 2.208 235 I HA -0.306 3.871 4.170 0.011 0.000 0.245 235 I C 2.721 178.806 176.117 -0.054 0.000 1.097 235 I CA 1.094 62.392 61.300 -0.003 0.000 1.363 235 I CB -0.531 37.495 38.000 0.043 0.000 1.051 235 I HN 0.398 nan 8.210 nan 0.000 0.413 236 A N 0.648 123.413 122.820 -0.091 0.000 1.948 236 A HA -0.223 4.103 4.320 0.011 0.000 0.220 236 A C 2.084 179.471 177.584 -0.328 0.000 1.177 236 A CA 1.814 53.722 52.037 -0.214 0.000 0.636 236 A CB -0.945 17.885 19.000 -0.283 0.000 0.815 236 A HN 0.386 nan 8.150 nan 0.000 0.449 237 F N -0.664 119.174 119.950 -0.188 0.000 2.219 237 F HA -0.014 4.519 4.527 0.010 0.000 0.294 237 F C 2.175 177.840 175.800 -0.225 0.000 1.086 237 F CA 1.188 59.056 58.000 -0.219 0.000 1.330 237 F CB -0.557 38.276 39.000 -0.279 0.000 1.047 237 F HN 0.309 nan 8.300 nan 0.000 0.495 238 N N 0.915 119.557 118.700 -0.097 0.000 2.137 238 N HA -0.208 4.538 4.740 0.011 0.000 0.190 238 N C 1.711 177.203 175.510 -0.030 0.000 1.017 238 N CA 1.484 54.505 53.050 -0.048 0.000 0.859 238 N CB -0.291 38.247 38.487 0.085 0.000 1.002 238 N HN 0.255 nan 8.380 nan 0.000 0.428 239 I N -0.555 119.984 120.570 -0.051 0.000 2.406 239 I HA -0.130 4.046 4.170 0.011 0.000 0.249 239 I C 1.895 177.957 176.117 -0.091 0.000 1.122 239 I CA 0.297 61.558 61.300 -0.065 0.000 1.431 239 I CB -0.047 37.913 38.000 -0.067 0.000 1.087 239 I HN 0.241 nan 8.210 nan 0.000 0.424 240 L N -0.146 121.006 121.223 -0.120 0.000 2.131 240 L HA -0.159 4.187 4.340 0.011 0.000 0.210 240 L C 2.172 178.985 176.870 -0.096 0.000 1.092 240 L CA 1.732 56.495 54.840 -0.129 0.000 0.759 240 L CB -0.207 41.740 42.059 -0.186 0.000 0.903 240 L HN -0.014 nan 8.230 nan 0.000 0.435 241 V N -0.892 118.979 119.914 -0.072 0.000 2.599 241 V HA -0.137 3.989 4.120 0.011 0.000 0.245 241 V C 2.358 178.377 176.094 -0.125 0.000 1.046 241 V CA 1.388 63.648 62.300 -0.067 0.000 1.065 241 V CB -0.222 31.596 31.823 -0.009 0.000 0.703 241 V HN 0.512 nan 8.190 nan 0.000 0.464 242 E N -0.442 119.693 120.200 -0.109 0.000 2.409 242 E HA -0.185 4.172 4.350 0.011 0.000 0.198 242 E C 2.003 178.514 176.600 -0.149 0.000 1.024 242 E CA 1.311 57.630 56.400 -0.135 0.000 0.861 242 E CB 0.147 29.792 29.700 -0.091 0.000 0.788 242 E HN 0.531 nan 8.360 nan 0.000 0.521 243 T N 0.146 114.623 114.554 -0.127 0.000 2.901 243 T HA 0.045 4.402 4.350 0.011 0.000 0.252 243 T C 1.077 175.709 174.700 -0.114 0.000 1.035 243 T CA 0.233 62.267 62.100 -0.109 0.000 1.142 243 T CB 0.049 68.865 68.868 -0.087 0.000 0.869 243 T HN 0.118 nan 8.240 nan 0.000 0.442 244 N N 1.768 120.400 118.700 -0.114 0.000 2.843 244 N HA 0.232 4.979 4.740 0.011 0.000 0.284 244 N C -1.266 174.130 175.510 -0.191 0.000 1.274 244 N CA 0.129 53.125 53.050 -0.089 0.000 1.045 244 N CB 0.187 38.663 38.487 -0.018 0.000 1.370 244 N HN 0.167 nan 8.380 nan 0.000 0.525 245 L N 0.840 121.893 121.223 -0.284 0.000 2.592 245 L HA 0.394 4.740 4.340 0.011 0.000 0.258 245 L C -2.387 174.235 176.870 -0.413 0.000 0.926 245 L CA -1.547 52.985 54.840 -0.514 0.000 0.885 245 L CB 2.532 44.177 42.059 -0.690 0.000 1.380 245 L HN -0.018 nan 8.230 nan 0.000 0.415 246 P HA 0.248 nan 4.420 nan 0.000 0.276 246 P C -1.072 176.077 177.300 -0.252 0.000 1.261 246 P CA -0.589 62.353 63.100 -0.263 0.000 0.800 246 P CB 0.652 32.264 31.700 -0.146 0.000 1.066 247 K N 1.128 121.440 120.400 -0.146 0.000 2.121 247 K HA 0.118 4.444 4.320 0.011 0.000 0.235 247 K C 0.381 176.912 176.600 -0.115 0.000 1.200 247 K CA 0.173 56.380 56.287 -0.133 0.000 1.115 247 K CB -1.435 31.014 32.500 -0.085 0.000 1.474 247 K HN 0.532 nan 8.250 nan 0.000 0.295 248 T N -0.174 114.248 114.554 -0.219 0.000 2.905 248 T HA 0.040 4.397 4.350 0.011 0.000 0.299 248 T C -1.100 173.487 174.700 -0.189 0.000 1.024 248 T CA -0.894 61.010 62.100 -0.327 0.000 1.151 248 T CB 0.539 68.865 68.868 -0.905 0.000 0.987 248 T HN 0.257 nan 8.240 nan 0.000 0.535 249 P HA 0.154 nan 4.420 nan 0.000 0.249 249 P C -0.393 177.012 177.300 0.176 0.000 1.229 249 P CA 0.086 63.252 63.100 0.110 0.000 0.788 249 P CB -0.242 31.557 31.700 0.165 0.000 1.072 250 Y N -2.177 118.137 120.300 0.024 0.000 2.773 250 Y HA 0.776 5.333 4.550 0.011 0.000 0.323 250 Y C -0.189 175.737 175.900 0.043 0.000 1.183 250 Y CA -2.582 55.536 58.100 0.029 0.000 1.144 250 Y CB 0.092 38.569 38.460 0.028 0.000 1.340 250 Y HN -0.352 nan 8.280 nan 0.000 0.531 251 M N 2.260 121.951 119.600 0.153 0.000 2.205 251 M HA 0.434 4.921 4.480 0.011 0.000 0.344 251 M C -0.668 175.765 176.300 0.221 0.000 1.085 251 M CA -0.250 55.116 55.300 0.110 0.000 1.001 251 M CB 1.270 33.987 32.600 0.194 0.000 1.626 251 M HN 0.870 nan 8.290 nan 0.000 0.442 252 T N 2.485 117.130 114.554 0.150 0.000 2.802 252 T HA 0.058 4.414 4.350 0.011 0.000 0.305 252 T C 0.549 175.644 174.700 0.658 0.000 1.053 252 T CA -0.215 62.078 62.100 0.321 0.000 1.058 252 T CB 0.370 69.345 68.868 0.178 0.000 0.988 252 T HN 0.709 nan 8.240 nan 0.000 0.539 253 Y N 1.531 122.254 120.300 0.704 0.000 2.206 253 Y HA -0.051 4.506 4.550 0.011 0.000 0.292 253 Y C 2.667 178.814 175.900 0.411 0.000 1.123 253 Y CA 1.942 60.513 58.100 0.786 0.000 1.142 253 Y CB -0.957 38.032 38.460 0.882 0.000 1.006 253 Y HN 0.768 nan 8.280 nan 0.000 0.518 254 T N -1.865 112.924 114.554 0.392 0.000 3.035 254 T HA 0.034 4.390 4.350 0.011 0.000 0.268 254 T C 2.012 176.796 174.700 0.140 0.000 1.109 254 T CA 0.788 63.008 62.100 0.200 0.000 1.119 254 T CB -0.714 68.376 68.868 0.371 0.000 0.900 254 T HN 0.453 nan 8.240 nan 0.000 0.503 255 G N 0.931 109.833 108.800 0.170 0.000 2.464 255 G HA2 0.250 4.216 3.960 0.011 0.000 0.217 255 G HA3 0.250 4.216 3.960 0.011 0.000 0.217 255 G C 1.628 176.616 174.900 0.146 0.000 1.138 255 G CA 0.483 45.655 45.100 0.120 0.000 0.793 255 G HN 0.610 nan 8.290 nan 0.000 0.539 256 A N 1.751 124.643 122.820 0.119 0.000 1.821 256 A HA 0.063 4.390 4.320 0.011 0.000 0.215 256 A C 2.368 179.971 177.584 0.033 0.000 1.214 256 A CA 1.425 53.502 52.037 0.065 0.000 0.608 256 A CB -0.678 18.245 19.000 -0.128 0.000 0.862 256 A HN 0.708 nan 8.150 nan 0.000 0.448 257 I N -2.179 118.289 120.570 -0.170 0.000 2.700 257 I HA -0.110 4.067 4.170 0.011 0.000 0.261 257 I C 1.961 178.091 176.117 0.022 0.000 1.219 257 I CA 1.497 62.702 61.300 -0.159 0.000 1.463 257 I CB -0.110 37.696 38.000 -0.323 0.000 1.092 257 I HN 0.345 nan 8.210 nan 0.000 0.452 258 I N -0.211 120.425 120.570 0.110 0.000 2.876 258 I HA -0.139 4.037 4.170 0.011 0.000 0.264 258 I C 1.993 178.383 176.117 0.455 0.000 1.204 258 I CA 0.807 62.246 61.300 0.232 0.000 1.485 258 I CB 0.102 38.201 38.000 0.164 0.000 1.103 258 I HN 0.384 nan 8.210 nan 0.000 0.446 259 F N 0.032 120.113 119.950 0.220 0.000 2.582 259 F HA 0.048 4.582 4.527 0.011 0.000 0.290 259 F C 2.101 178.024 175.800 0.205 0.000 1.115 259 F CA 0.593 58.748 58.000 0.259 0.000 1.445 259 F CB -0.019 39.038 39.000 0.094 0.000 1.126 259 F HN -0.115 nan 8.300 nan 0.000 0.574 260 M N 0.084 119.734 119.600 0.082 0.000 2.159 260 M HA -0.173 4.314 4.480 0.011 0.000 0.263 260 M C 1.816 178.076 176.300 -0.065 0.000 1.063 260 M CA 1.516 56.790 55.300 -0.044 0.000 1.110 260 M CB -0.308 32.247 32.600 -0.075 0.000 1.374 260 M HN 0.163 nan 8.290 nan 0.000 0.411 261 I N 0.032 120.587 120.570 -0.026 0.000 2.179 261 I HA -0.299 3.877 4.170 0.011 0.000 0.242 261 I C 2.144 178.220 176.117 -0.069 0.000 1.088 261 I CA 1.602 62.850 61.300 -0.086 0.000 1.357 261 I CB -1.841 36.044 38.000 -0.191 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 Y N 0.323 120.493 120.300 -0.216 0.000 2.228 262 Y HA -0.286 4.270 4.550 0.011 0.000 0.285 262 Y C 2.398 178.280 175.900 -0.031 0.000 1.178 262 Y CA 1.128 59.096 58.100 -0.219 0.000 1.202 262 Y CB -0.411 37.895 38.460 -0.258 0.000 0.974 262 Y HN 0.096 nan 8.280 nan 0.000 0.527 263 L N -1.704 119.593 121.223 0.124 0.000 1.994 263 L HA -0.206 4.141 4.340 0.011 0.000 0.208 263 L C 1.916 179.002 176.870 0.360 0.000 1.071 263 L CA 1.588 56.569 54.840 0.234 0.000 0.745 263 L CB -1.594 40.593 42.059 0.212 0.000 0.892 263 L HN 0.133 nan 8.230 nan 0.000 0.431 264 F N -1.967 118.012 119.950 0.048 0.000 2.664 264 F HA -0.169 4.364 4.527 0.011 0.000 0.297 264 F C 1.904 177.685 175.800 -0.031 0.000 1.164 264 F CA 0.470 58.439 58.000 -0.052 0.000 1.472 264 F CB -0.914 38.065 39.000 -0.036 0.000 1.108 264 F HN 0.109 nan 8.300 nan 0.000 0.596 265 Y N -3.165 117.204 120.300 0.115 0.000 2.522 265 Y HA 0.015 4.571 4.550 0.011 0.000 0.277 265 Y C 2.128 178.148 175.900 0.201 0.000 1.104 265 Y CA 0.113 58.264 58.100 0.086 0.000 1.260 265 Y CB -0.537 37.900 38.460 -0.038 0.000 1.151 265 Y HN -0.013 nan 8.280 nan 0.000 0.539 266 F N 0.372 120.455 119.950 0.221 0.000 2.098 266 F HA -0.138 4.396 4.527 0.012 0.000 0.294 266 F C 2.390 178.290 175.800 0.167 0.000 1.107 266 F CA 1.572 59.672 58.000 0.166 0.000 1.234 266 F CB -0.724 38.350 39.000 0.122 0.000 1.002 266 F HN -0.113 nan 8.300 nan 0.000 0.472 267 V N -0.877 119.135 119.914 0.163 0.000 2.626 267 V HA -0.051 4.076 4.120 0.011 0.000 0.252 267 V C 2.368 178.683 176.094 0.367 0.000 1.067 267 V CA 1.359 63.741 62.300 0.136 0.000 1.081 267 V CB -1.925 29.965 31.823 0.112 0.000 0.686 267 V HN 0.322 nan 8.190 nan 0.000 0.468 268 A N 0.522 123.610 122.820 0.447 0.000 1.865 268 A HA -0.125 4.201 4.320 0.011 0.000 0.217 268 A C 2.424 180.215 177.584 0.346 0.000 1.191 268 A CA 2.371 54.799 52.037 0.651 0.000 0.623 268 A CB -1.028 18.239 19.000 0.446 0.000 0.826 268 A HN 0.445 nan 8.150 nan 0.000 0.444 269 V N 0.245 120.270 119.914 0.185 0.000 2.515 269 V HA -0.202 3.924 4.120 0.011 0.000 0.250 269 V C 2.412 178.533 176.094 0.044 0.000 1.058 269 V CA 1.483 63.841 62.300 0.096 0.000 1.064 269 V CB -0.555 31.306 31.823 0.064 0.000 0.675 269 V HN 0.500 nan 8.190 nan 0.000 0.461 270 I N 0.031 120.572 120.570 -0.049 0.000 2.127 270 I HA -0.217 3.959 4.170 0.011 0.000 0.241 270 I C 2.608 178.747 176.117 0.037 0.000 1.075 270 I CA 1.702 62.960 61.300 -0.070 0.000 1.334 270 I CB -1.143 36.777 38.000 -0.134 0.000 1.040 270 I HN 0.449 nan 8.210 nan 0.000 0.405 271 E N 1.102 121.353 120.200 0.086 0.000 2.012 271 E HA -0.204 4.152 4.350 0.011 0.000 0.197 271 E C 2.279 178.944 176.600 0.108 0.000 1.007 271 E CA 2.698 59.124 56.400 0.044 0.000 0.816 271 E CB -0.302 29.370 29.700 -0.047 0.000 0.762 271 E HN 0.349 nan 8.360 nan 0.000 0.451 272 V N -0.380 119.653 119.914 0.198 0.000 2.380 272 V HA -0.238 3.889 4.120 0.011 0.000 0.251 272 V C 2.377 178.662 176.094 0.318 0.000 1.063 272 V CA 2.496 64.943 62.300 0.246 0.000 1.055 272 V CB -1.512 30.442 31.823 0.218 0.000 0.657 272 V HN 0.136 nan 8.190 nan 0.000 0.455 273 T N 0.083 114.806 114.554 0.282 0.000 2.708 273 T HA -0.133 4.223 4.350 0.011 0.000 0.266 273 T C 1.990 176.770 174.700 0.133 0.000 1.037 273 T CA 1.921 64.175 62.100 0.257 0.000 1.146 273 T CB -0.338 68.627 68.868 0.162 0.000 0.865 273 T HN 0.338 nan 8.240 nan 0.000 0.435 274 V N 1.564 121.536 119.914 0.098 0.000 2.343 274 V HA -0.112 4.014 4.120 0.011 0.000 0.247 274 V C 2.323 178.455 176.094 0.064 0.000 1.051 274 V CA 1.518 63.861 62.300 0.072 0.000 1.036 274 V CB -0.508 31.332 31.823 0.028 0.000 0.654 274 V HN 0.526 nan 8.190 nan 0.000 0.451 275 Q N -1.386 118.452 119.800 0.064 0.000 2.486 275 Q HA -0.195 4.152 4.340 0.011 0.000 0.211 275 Q C 1.139 177.200 176.000 0.101 0.000 0.949 275 Q CA 1.063 56.897 55.803 0.051 0.000 0.998 275 Q CB -0.116 28.653 28.738 0.053 0.000 1.004 275 Q HN 0.868 nan 8.270 nan 0.000 0.531 276 H N -1.827 117.214 119.070 -0.048 0.000 1.985 276 H HA 0.037 4.597 4.556 0.007 0.000 0.159 276 H C -0.479 174.807 175.328 -0.069 0.000 1.010 276 H CA -0.144 55.830 56.048 -0.125 0.000 1.075 276 H CB 0.064 29.596 29.762 -0.383 0.000 0.963 276 H HN 0.245 nan 8.280 nan 0.000 0.330 277 Y N 1.482 121.746 120.300 -0.060 0.000 3.267 277 Y HA 0.238 4.793 4.550 0.010 0.000 0.381 277 Y C 0.130 175.982 175.900 -0.080 0.000 1.023 277 Y CA 0.370 58.421 58.100 -0.081 0.000 2.048 277 Y CB -0.319 38.118 38.460 -0.038 0.000 2.239 277 Y HN 0.374 nan 8.280 nan 0.000 0.410 278 L N 0.158 121.297 121.223 -0.140 0.000 4.747 278 L HA 0.175 4.521 4.340 0.011 0.000 0.474 278 L C 0.563 177.339 176.870 -0.156 0.000 0.968 278 L CA 0.243 54.998 54.840 -0.141 0.000 1.822 278 L CB 0.169 42.190 42.059 -0.063 0.000 1.767 278 L HN 0.110 nan 8.230 nan 0.000 0.617 279 K N -0.776 119.509 120.400 -0.193 0.000 2.520 279 K HA 0.277 4.603 4.320 0.011 0.000 0.206 279 K C 0.950 177.401 176.600 -0.249 0.000 1.122 279 K CA 0.896 57.071 56.287 -0.186 0.000 1.045 279 K CB 0.999 33.415 32.500 -0.140 0.000 0.932 279 K HN 0.186 nan 8.250 nan 0.000 0.571 280 V N -2.192 117.539 119.914 -0.305 0.000 3.572 280 V HA 0.275 4.401 4.120 0.011 0.000 0.260 280 V C 0.144 176.088 176.094 -0.250 0.000 1.324 280 V CA -0.231 61.902 62.300 -0.279 0.000 1.068 280 V CB 0.396 32.031 31.823 -0.313 0.000 0.837 280 V HN 0.003 nan 8.190 nan 0.000 0.450 281 E N 2.196 122.208 120.200 -0.313 0.000 2.070 281 E HA 0.282 4.638 4.350 0.011 0.000 0.282 281 E C 0.015 176.498 176.600 -0.196 0.000 1.104 281 E CA 0.008 56.237 56.400 -0.285 0.000 0.876 281 E CB 1.343 30.821 29.700 -0.370 0.000 1.055 281 E HN 0.359 nan 8.360 nan 0.000 0.401 282 S N 3.256 118.866 115.700 -0.150 0.000 3.800 282 S HA -0.100 4.376 4.470 0.011 0.000 0.174 282 S C 0.730 175.268 174.600 -0.104 0.000 1.061 282 S CA 0.544 58.675 58.200 -0.116 0.000 0.993 282 S CB -0.473 62.672 63.200 -0.091 0.000 1.535 282 S HN 0.397 nan 8.310 nan 0.000 0.457 283 Q N 0.909 120.640 119.800 -0.115 0.000 2.318 283 Q HA 0.211 4.558 4.340 0.011 0.000 0.371 283 Q C -2.268 173.676 176.000 -0.093 0.000 0.896 283 Q CA -1.676 54.068 55.803 -0.098 0.000 1.134 283 Q CB 0.511 29.187 28.738 -0.103 0.000 1.329 283 Q HN 0.226 nan 8.270 nan 0.000 0.413 284 P HA -0.063 nan 4.420 nan 0.000 0.236 284 P C 0.812 178.067 177.300 -0.075 0.000 1.172 284 P CA 0.830 63.883 63.100 -0.080 0.000 0.759 284 P CB 0.158 31.815 31.700 -0.071 0.000 0.843 285 A N 0.292 123.069 122.820 -0.072 0.000 1.859 285 A HA -0.270 4.057 4.320 0.011 0.000 0.217 285 A C 2.396 179.934 177.584 -0.077 0.000 1.198 285 A CA 2.067 54.063 52.037 -0.069 0.000 0.629 285 A CB -0.996 17.965 19.000 -0.064 0.000 0.830 285 A HN 0.051 nan 8.150 nan 0.000 0.446 286 R N -0.694 119.758 120.500 -0.080 0.000 2.062 286 R HA 0.143 4.489 4.340 0.011 0.000 0.226 286 R C 2.339 178.581 176.300 -0.097 0.000 1.125 286 R CA 1.454 57.503 56.100 -0.086 0.000 0.966 286 R CB -0.832 29.420 30.300 -0.079 0.000 0.861 286 R HN 0.476 nan 8.270 nan 0.000 0.433 287 A N 0.667 123.432 122.820 -0.091 0.000 1.862 287 A HA -0.210 4.117 4.320 0.011 0.000 0.217 287 A C 2.090 179.607 177.584 -0.112 0.000 1.251 287 A CA 2.199 54.181 52.037 -0.091 0.000 0.673 287 A CB -1.520 17.434 19.000 -0.076 0.000 0.843 287 A HN 0.440 nan 8.150 nan 0.000 0.458 288 A N -1.269 121.488 122.820 -0.104 0.000 2.276 288 A HA 0.202 4.528 4.320 0.011 0.000 0.205 288 A C 1.997 179.492 177.584 -0.148 0.000 1.234 288 A CA 1.574 53.536 52.037 -0.125 0.000 0.797 288 A CB -0.634 18.307 19.000 -0.098 0.000 0.769 288 A HN 0.527 nan 8.150 nan 0.000 0.491 289 S N -0.894 114.720 115.700 -0.144 0.000 2.444 289 S HA 0.106 4.582 4.470 0.011 0.000 0.223 289 S C 1.816 176.299 174.600 -0.195 0.000 1.054 289 S CA 0.476 58.585 58.200 -0.152 0.000 0.947 289 S CB -0.264 62.864 63.200 -0.120 0.000 0.850 289 S HN 0.513 nan 8.310 nan 0.000 0.527 290 I N 1.614 122.068 120.570 -0.193 0.000 2.099 290 I HA -0.206 3.970 4.170 0.011 0.000 0.239 290 I C 2.395 178.296 176.117 -0.361 0.000 1.066 290 I CA 1.666 62.818 61.300 -0.246 0.000 1.324 290 I CB -0.879 37.002 38.000 -0.198 0.000 1.037 290 I HN 0.343 nan 8.210 nan 0.000 0.401 291 T N 0.406 114.765 114.554 -0.324 0.000 2.685 291 T HA -0.249 4.108 4.350 0.011 0.000 0.268 291 T C 2.053 176.441 174.700 -0.519 0.000 1.034 291 T CA 1.213 63.071 62.100 -0.403 0.000 1.149 291 T CB -0.318 68.414 68.868 -0.226 0.000 0.860 291 T HN 0.172 nan 8.240 nan 0.000 0.449 292 R N 0.977 121.233 120.500 -0.406 0.000 2.120 292 R HA 0.109 4.455 4.340 0.011 0.000 0.234 292 R C 2.474 178.509 176.300 -0.441 0.000 1.123 292 R CA 1.473 57.324 56.100 -0.415 0.000 0.975 292 R CB -0.872 29.260 30.300 -0.280 0.000 0.866 292 R HN 0.481 nan 8.270 nan 0.000 0.446 293 A N -0.442 122.125 122.820 -0.421 0.000 1.855 293 A HA -0.036 4.290 4.320 0.011 0.000 0.213 293 A C 2.260 179.526 177.584 -0.530 0.000 1.195 293 A CA 1.333 53.138 52.037 -0.387 0.000 0.610 293 A CB -0.560 18.257 19.000 -0.306 0.000 0.837 293 A HN 0.312 nan 8.150 nan 0.000 0.444 294 S N 0.223 115.441 115.700 -0.803 0.000 2.400 294 S HA -0.249 4.228 4.470 0.011 0.000 0.234 294 S C 1.828 175.788 174.600 -1.065 0.000 1.049 294 S CA 1.689 59.106 58.200 -1.305 0.000 1.039 294 S CB -0.453 61.413 63.200 -2.223 0.000 0.856 294 S HN 0.596 nan 8.310 nan 0.000 0.465 295 R N -0.059 119.940 120.500 -0.834 0.000 2.371 295 R HA -0.011 4.335 4.340 0.011 0.000 0.226 295 R C 1.161 177.348 176.300 -0.188 0.000 1.132 295 R CA 0.765 56.584 56.100 -0.469 0.000 1.027 295 R CB -0.158 29.620 30.300 -0.869 0.000 0.848 295 R HN 0.372 nan 8.270 nan 0.000 0.479 296 I N -1.639 118.781 120.570 -0.251 0.000 3.739 296 I HA 0.107 4.283 4.170 0.011 0.000 0.272 296 I C 2.175 178.236 176.117 -0.093 0.000 1.167 296 I CA 0.566 61.791 61.300 -0.126 0.000 1.386 296 I CB -1.266 36.670 38.000 -0.105 0.000 1.490 296 I HN -0.018 nan 8.210 nan 0.000 0.452 297 A N 1.382 124.123 122.820 -0.132 0.000 1.915 297 A HA -0.268 4.059 4.320 0.011 0.000 0.220 297 A C 2.302 179.978 177.584 0.153 0.000 1.198 297 A CA 1.984 54.012 52.037 -0.016 0.000 0.647 297 A CB -1.213 17.746 19.000 -0.069 0.000 0.825 297 A HN 0.363 nan 8.150 nan 0.000 0.456 298 F N -0.079 119.714 119.950 -0.262 0.000 2.014 298 F HA -0.107 4.427 4.527 0.011 0.000 0.295 298 F C -0.126 175.577 175.800 -0.162 0.000 1.145 298 F CA 1.286 59.093 58.000 -0.322 0.000 1.178 298 F CB -1.172 37.505 39.000 -0.539 0.000 0.972 298 F HN 0.181 nan 8.300 nan 0.000 0.476 299 P HA -0.132 nan 4.420 nan 0.000 0.221 299 P C 1.465 178.948 177.300 0.304 0.000 1.145 299 P CA 1.111 64.281 63.100 0.118 0.000 0.795 299 P CB -0.012 31.677 31.700 -0.019 0.000 0.775 300 V N -0.966 119.068 119.914 0.199 0.000 2.331 300 V HA -0.138 3.989 4.120 0.011 0.000 0.242 300 V C 2.426 178.663 176.094 0.239 0.000 1.034 300 V CA 1.277 63.688 62.300 0.185 0.000 1.027 300 V CB -1.072 30.809 31.823 0.097 0.000 0.667 300 V HN -0.081 nan 8.190 nan 0.000 0.457 301 V N -0.067 120.003 119.914 0.260 0.000 2.317 301 V HA -0.327 3.799 4.120 0.011 0.000 0.251 301 V C 2.137 178.536 176.094 0.507 0.000 1.065 301 V CA 2.649 65.133 62.300 0.307 0.000 1.049 301 V CB -0.765 31.187 31.823 0.214 0.000 0.651 301 V HN 0.540 nan 8.190 nan 0.000 0.450 302 F N 0.271 120.586 119.950 0.608 0.000 1.988 302 F HA -0.244 4.290 4.527 0.012 0.000 0.296 302 F C 2.233 178.147 175.800 0.190 0.000 1.178 302 F CA 2.197 60.441 58.000 0.407 0.000 1.174 302 F CB -0.738 38.601 39.000 0.566 0.000 0.963 302 F HN 0.054 nan 8.300 nan 0.000 0.489 303 L N -0.343 121.063 121.223 0.305 0.000 2.197 303 L HA -0.249 4.097 4.340 0.011 0.000 0.215 303 L C 2.157 179.035 176.870 0.013 0.000 1.095 303 L CA 1.226 56.130 54.840 0.107 0.000 0.764 303 L CB -0.452 41.732 42.059 0.208 0.000 0.897 303 L HN 0.375 nan 8.230 nan 0.000 0.436 304 L N -0.553 120.709 121.223 0.065 0.000 2.023 304 L HA -0.072 4.274 4.340 0.011 0.000 0.205 304 L C 2.620 179.485 176.870 -0.008 0.000 1.073 304 L CA 1.904 56.765 54.840 0.036 0.000 0.745 304 L CB -0.705 41.398 42.059 0.073 0.000 0.900 304 L HN 0.262 nan 8.230 nan 0.000 0.435 305 A N -1.031 121.784 122.820 -0.008 0.000 2.015 305 A HA -0.206 4.120 4.320 0.011 0.000 0.219 305 A C 2.048 179.526 177.584 -0.176 0.000 1.163 305 A CA 1.896 53.902 52.037 -0.052 0.000 0.646 305 A CB -0.770 18.238 19.000 0.014 0.000 0.806 305 A HN 0.545 nan 8.150 nan 0.000 0.448 306 N N -0.612 117.899 118.700 -0.316 0.000 2.270 306 N HA 0.039 4.786 4.740 0.011 0.000 0.181 306 N C 1.418 176.844 175.510 -0.141 0.000 1.016 306 N CA 0.940 53.793 53.050 -0.328 0.000 0.870 306 N CB -0.210 37.982 38.487 -0.492 0.000 0.979 306 N HN 0.511 nan 8.380 nan 0.000 0.431 307 I N 0.114 120.631 120.570 -0.088 0.000 2.406 307 I HA -0.146 4.030 4.170 0.011 0.000 0.249 307 I C 1.353 177.493 176.117 0.038 0.000 1.122 307 I CA 0.435 61.724 61.300 -0.018 0.000 1.431 307 I CB 0.026 38.014 38.000 -0.021 0.000 1.087 307 I HN 0.117 nan 8.210 nan 0.000 0.424 308 I N -0.057 120.519 120.570 0.010 0.000 2.179 308 I HA -0.270 3.906 4.170 0.011 0.000 0.242 308 I C 2.465 178.645 176.117 0.104 0.000 1.088 308 I CA 1.606 62.939 61.300 0.054 0.000 1.357 308 I CB -1.251 36.764 38.000 0.024 0.000 1.051 308 I HN 0.212 nan 8.210 nan 0.000 0.409 309 L N 1.040 122.267 121.223 0.008 0.000 1.988 309 L HA -0.064 4.282 4.340 0.011 0.000 0.207 309 L C 2.657 179.550 176.870 0.039 0.000 1.071 309 L CA 2.142 56.950 54.840 -0.054 0.000 0.744 309 L CB -1.058 40.889 42.059 -0.186 0.000 0.893 309 L HN 0.208 nan 8.230 nan 0.000 0.433 310 A N -0.783 122.091 122.820 0.089 0.000 1.859 310 A HA -0.341 3.986 4.320 0.011 0.000 0.217 310 A C 2.342 180.028 177.584 0.170 0.000 1.198 310 A CA 2.221 54.335 52.037 0.129 0.000 0.629 310 A CB -1.431 17.538 19.000 -0.052 0.000 0.830 310 A HN 0.523 nan 8.150 nan 0.000 0.446 311 F N 0.137 120.114 119.950 0.045 0.000 2.120 311 F HA -0.229 4.304 4.527 0.011 0.000 0.300 311 F C 1.838 177.766 175.800 0.212 0.000 1.095 311 F CA 1.972 60.033 58.000 0.102 0.000 1.249 311 F CB -0.329 38.707 39.000 0.060 0.000 0.995 311 F HN 0.198 nan 8.300 nan 0.000 0.480 312 L N -0.510 120.894 121.223 0.302 0.000 2.081 312 L HA -0.242 4.104 4.340 0.011 0.000 0.212 312 L C 1.930 179.053 176.870 0.421 0.000 1.080 312 L CA 1.835 56.835 54.840 0.267 0.000 0.754 312 L CB -1.132 41.087 42.059 0.267 0.000 0.893 312 L HN 0.169 nan 8.230 nan 0.000 0.433 313 F N -2.156 117.930 119.950 0.226 0.000 2.243 313 F HA 0.039 4.573 4.527 0.011 0.000 0.287 313 F C 2.153 178.051 175.800 0.164 0.000 1.067 313 F CA 0.712 58.873 58.000 0.268 0.000 1.304 313 F CB -1.048 38.230 39.000 0.463 0.000 1.087 313 F HN -0.040 nan 8.300 nan 0.000 0.513 314 F N -0.006 119.981 119.950 0.062 0.000 2.179 314 F HA 0.192 4.725 4.527 0.011 0.000 0.292 314 F C 2.645 178.363 175.800 -0.136 0.000 1.089 314 F CA 0.895 58.848 58.000 -0.078 0.000 1.295 314 F CB -1.637 37.273 39.000 -0.150 0.000 1.041 314 F HN -0.061 nan 8.300 nan 0.000 0.487 315 G N -1.281 107.498 108.800 -0.035 0.000 2.708 315 G HA2 -0.069 3.898 3.960 0.011 0.000 0.210 315 G HA3 -0.069 3.898 3.960 0.011 0.000 0.210 315 G C 0.049 174.769 174.900 -0.300 0.000 1.141 315 G CA 0.365 45.313 45.100 -0.254 0.000 0.788 315 G HN 0.226 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.742 119.950 -0.347 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.866 58.000 -0.223 0.000 1.383 316 F CB 0.000 38.872 39.000 -0.214 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574