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_B 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 0.000 177.196 177.300 -0.174 0.000 1.155 7 P CA 0.000 63.131 63.100 0.051 0.000 0.800 7 P CB 0.000 31.747 31.700 0.079 0.000 0.726 8 P HA 0.225 nan 4.420 nan 0.000 0.272 8 P C -2.403 174.417 177.300 -0.801 0.000 1.223 8 P CA -1.298 61.007 63.100 -1.325 0.000 0.784 8 P CB -0.169 30.965 31.700 -0.943 0.000 0.923 9 P HA 0.212 nan 4.420 nan 0.000 0.279 9 P C 0.154 177.281 177.300 -0.287 0.000 1.318 9 P CA -0.163 62.695 63.100 -0.403 0.000 0.819 9 P CB -0.026 31.511 31.700 -0.272 0.000 0.927 10 I N 2.486 122.937 120.570 -0.197 0.000 2.907 10 I HA 0.037 4.214 4.170 0.011 0.000 0.285 10 I C 1.184 177.240 176.117 -0.103 0.000 1.189 10 I CA 0.266 61.483 61.300 -0.139 0.000 1.376 10 I CB -0.376 37.565 38.000 -0.098 0.000 1.420 10 I HN 0.334 nan 8.210 nan 0.000 0.544 11 A N 5.580 128.339 122.820 -0.101 0.000 2.263 11 A HA 0.495 4.822 4.320 0.011 0.000 0.318 11 A C 0.496 178.050 177.584 -0.051 0.000 1.111 11 A CA -0.590 51.407 52.037 -0.068 0.000 0.901 11 A CB 0.766 19.724 19.000 -0.069 0.000 1.280 11 A HN 0.689 nan 8.150 nan 0.000 0.503 12 D N -0.876 119.502 120.400 -0.036 0.000 2.423 12 D HA 0.199 4.846 4.640 0.011 0.000 0.208 12 D C -0.094 176.189 176.300 -0.027 0.000 1.068 12 D CA 0.619 54.601 54.000 -0.030 0.000 0.860 12 D CB 0.719 41.506 40.800 -0.022 0.000 0.992 12 D HN 0.454 nan 8.370 nan 0.000 0.504 13 E N -0.275 119.909 120.200 -0.027 0.000 2.456 13 E HA 0.353 4.709 4.350 0.011 0.000 0.278 13 E C -2.643 173.941 176.600 -0.026 0.000 1.034 13 E CA -1.957 54.429 56.400 -0.024 0.000 0.846 13 E CB 0.673 30.362 29.700 -0.017 0.000 1.460 13 E HN -0.301 nan 8.360 nan 0.000 0.463 14 P HA -0.022 nan 4.420 nan 0.000 0.253 14 P C -0.229 177.066 177.300 -0.009 0.000 1.170 14 P CA 0.072 63.160 63.100 -0.020 0.000 0.806 14 P CB -0.250 31.440 31.700 -0.017 0.000 0.775 15 L N 4.307 125.523 121.223 -0.012 0.000 2.513 15 L HA 0.127 4.474 4.340 0.011 0.000 0.272 15 L C 0.130 177.024 176.870 0.041 0.000 1.187 15 L CA 0.947 55.796 54.840 0.015 0.000 0.895 15 L CB 0.008 42.064 42.059 -0.005 0.000 1.147 15 L HN 0.171 nan 8.230 nan 0.000 0.483 16 T N 5.151 119.745 114.554 0.066 0.000 2.780 16 T HA 0.432 4.789 4.350 0.011 0.000 0.294 16 T C -0.379 174.402 174.700 0.135 0.000 0.949 16 T CA -0.305 61.840 62.100 0.076 0.000 1.074 16 T CB 0.655 69.560 68.868 0.063 0.000 0.910 16 T HN 0.457 nan 8.240 nan 0.000 0.501 17 V N 6.219 126.204 119.914 0.118 0.000 2.370 17 V HA 0.351 4.478 4.120 0.011 0.000 0.283 17 V C 0.246 176.431 176.094 0.151 0.000 1.023 17 V CA -1.044 61.357 62.300 0.168 0.000 0.857 17 V CB 1.382 33.257 31.823 0.087 0.000 0.985 17 V HN 0.778 nan 8.190 nan 0.000 0.443 18 N N 3.498 122.311 118.700 0.188 0.000 2.426 18 N HA 0.365 5.111 4.740 0.011 0.000 0.257 18 N C 0.101 175.710 175.510 0.165 0.000 1.002 18 N CA -0.149 52.990 53.050 0.148 0.000 0.942 18 N CB 2.043 40.604 38.487 0.124 0.000 1.112 18 N HN 0.823 nan 8.380 nan 0.000 0.499 19 T N -0.955 113.695 114.554 0.160 0.000 2.944 19 T HA 0.856 5.212 4.350 0.011 0.000 0.284 19 T C 0.423 175.257 174.700 0.224 0.000 1.010 19 T CA -0.931 61.283 62.100 0.190 0.000 1.025 19 T CB 2.198 71.190 68.868 0.207 0.000 1.079 19 T HN 0.423 nan 8.240 nan 0.000 0.516 20 G N 0.089 109.013 108.800 0.207 0.000 2.655 20 G HA2 0.562 4.528 3.960 0.011 0.000 0.296 20 G HA3 0.562 4.528 3.960 0.011 0.000 0.296 20 G C -1.769 173.206 174.900 0.124 0.000 1.485 20 G CA -0.961 44.265 45.100 0.210 0.000 0.869 20 G HN 0.899 nan 8.290 nan 0.000 0.540 21 I N 0.905 121.532 120.570 0.095 0.000 2.512 21 I HA 0.279 4.455 4.170 0.011 0.000 0.287 21 I C -1.528 174.812 176.117 0.372 0.000 1.069 21 I CA -0.810 60.605 61.300 0.191 0.000 1.056 21 I CB 2.579 40.590 38.000 0.019 0.000 1.229 21 I HN 0.541 nan 8.210 nan 0.000 0.429 22 Y N 7.295 127.787 120.300 0.319 0.000 2.721 22 Y HA 0.487 5.043 4.550 0.011 0.000 0.328 22 Y C -0.169 175.828 175.900 0.160 0.000 1.003 22 Y CA -0.655 57.602 58.100 0.262 0.000 1.275 22 Y CB 0.621 39.246 38.460 0.276 0.000 1.097 22 Y HN 0.402 nan 8.280 nan 0.000 0.514 23 L N 7.024 128.245 121.223 -0.003 0.000 2.628 23 L HA -0.074 4.273 4.340 0.011 0.000 0.274 23 L C 0.874 177.602 176.870 -0.237 0.000 1.209 23 L CA 0.751 55.526 54.840 -0.108 0.000 0.930 23 L CB 0.326 42.300 42.059 -0.143 0.000 1.183 23 L HN 0.742 nan 8.230 nan 0.000 0.492 24 I N 0.603 121.078 120.570 -0.159 0.000 3.039 24 I HA 0.114 4.291 4.170 0.011 0.000 0.270 24 I C 0.649 176.723 176.117 -0.071 0.000 1.150 24 I CA 0.631 61.854 61.300 -0.127 0.000 1.448 24 I CB 0.288 38.178 38.000 -0.182 0.000 1.197 24 I HN 0.567 nan 8.210 nan 0.000 0.450 25 E N -0.039 120.139 120.200 -0.037 0.000 2.314 25 E HA 0.425 4.782 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 -0.389 56.062 56.400 0.085 0.000 0.753 25 E CB 2.796 32.561 29.700 0.108 0.000 1.213 25 E HN -0.050 nan 8.360 nan 0.000 0.432 26 C N 3.081 122.511 119.300 0.217 0.000 2.547 26 C HA 0.850 5.316 4.460 0.011 0.000 0.313 26 C C -1.171 173.984 174.990 0.275 0.000 1.191 26 C CA -0.539 58.560 59.018 0.136 0.000 1.474 26 C CB -0.070 27.674 27.740 0.007 0.000 2.081 26 C HN 0.769 nan 8.230 nan 0.000 0.476 27 Y N -0.814 119.488 120.300 0.004 0.000 2.788 27 Y HA 0.552 5.108 4.550 0.011 0.000 0.335 27 Y C 0.374 176.262 175.900 -0.019 0.000 1.287 27 Y CA -0.865 57.207 58.100 -0.047 0.000 1.068 27 Y CB 0.103 38.525 38.460 -0.063 0.000 1.340 27 Y HN 0.421 nan 8.280 nan 0.000 0.449 28 S N 0.811 116.587 115.700 0.127 0.000 3.317 28 S HA -0.234 4.243 4.470 0.011 0.000 0.358 28 S C -0.325 174.288 174.600 0.021 0.000 0.945 28 S CA 0.766 59.010 58.200 0.073 0.000 1.279 28 S CB -1.265 62.010 63.200 0.124 0.000 0.905 28 S HN 0.657 nan 8.310 nan 0.000 0.507 29 L N 1.923 123.156 121.223 0.016 0.000 2.418 29 L HA 0.160 4.507 4.340 0.011 0.000 0.274 29 L C 0.331 177.263 176.870 0.102 0.000 1.135 29 L CA 0.236 55.076 54.840 0.001 0.000 0.870 29 L CB 0.435 42.352 42.059 -0.237 0.000 1.154 29 L HN 0.194 nan 8.230 nan 0.000 0.462 30 D N 3.783 124.246 120.400 0.105 0.000 2.472 30 D HA 0.087 4.734 4.640 0.011 0.000 0.234 30 D C 0.312 176.722 176.300 0.183 0.000 1.088 30 D CA -0.331 53.747 54.000 0.130 0.000 0.882 30 D CB 1.217 42.066 40.800 0.083 0.000 1.037 30 D HN 0.645 nan 8.370 nan 0.000 0.520 31 D N 1.895 122.456 120.400 0.268 0.000 2.149 31 D HA -0.165 4.482 4.640 0.011 0.000 0.198 31 D C 1.910 178.376 176.300 0.276 0.000 0.990 31 D CA 0.978 55.225 54.000 0.412 0.000 0.839 31 D CB 0.516 41.616 40.800 0.500 0.000 0.948 31 D HN 0.244 nan 8.370 nan 0.000 0.460 32 K N 0.284 120.754 120.400 0.117 0.000 2.002 32 K HA -0.027 4.300 4.320 0.011 0.000 0.209 32 K C 1.996 178.637 176.600 0.070 0.000 1.048 32 K CA 1.213 57.520 56.287 0.034 0.000 0.930 32 K CB -0.245 32.256 32.500 0.002 0.000 0.714 32 K HN 0.139 nan 8.250 nan 0.000 0.438 33 A N 0.714 123.583 122.820 0.082 0.000 2.169 33 A HA -0.031 4.296 4.320 0.011 0.000 0.212 33 A C -0.067 177.575 177.584 0.096 0.000 1.153 33 A CA 0.336 52.415 52.037 0.070 0.000 0.756 33 A CB -0.048 18.979 19.000 0.045 0.000 0.813 33 A HN 0.436 nan 8.150 nan 0.000 0.471 34 E N 0.374 120.660 120.200 0.144 0.000 2.271 34 E HA -0.162 4.195 4.350 0.011 0.000 0.223 34 E C -0.052 176.610 176.600 0.103 0.000 1.223 34 E CA 0.706 57.196 56.400 0.150 0.000 0.704 34 E CB -2.559 27.238 29.700 0.162 0.000 1.194 34 E HN 0.813 nan 8.360 nan 0.000 0.375 35 T N -1.830 112.782 114.554 0.096 0.000 2.865 35 T HA 0.822 5.179 4.350 0.011 0.000 0.294 35 T C -0.579 174.197 174.700 0.127 0.000 1.119 35 T CA -0.905 61.239 62.100 0.072 0.000 1.007 35 T CB 2.212 71.076 68.868 -0.008 0.000 1.225 35 T HN 0.391 nan 8.240 nan 0.000 0.515 36 F N -1.340 118.514 119.950 -0.160 0.000 2.654 36 F HA 0.825 5.359 4.527 0.011 0.000 0.308 36 F C -1.462 174.155 175.800 -0.305 0.000 1.108 36 F CA -1.352 56.502 58.000 -0.242 0.000 0.957 36 F CB 1.500 40.322 39.000 -0.297 0.000 1.309 36 F HN 0.662 nan 8.300 nan 0.000 0.446 37 K N 2.257 122.340 120.400 -0.528 0.000 2.185 37 K HA 0.712 5.038 4.320 0.011 0.000 0.269 37 K C -1.468 174.590 176.600 -0.904 0.000 0.987 37 K CA -1.031 54.766 56.287 -0.817 0.000 0.865 37 K CB 2.232 34.169 32.500 -0.938 0.000 1.090 37 K HN 0.639 nan 8.250 nan 0.000 0.450 38 V N 2.876 122.416 119.914 -0.624 0.000 2.735 38 V HA 0.454 4.581 4.120 0.011 0.000 0.310 38 V C -1.570 174.323 176.094 -0.336 0.000 1.061 38 V CA -0.686 61.395 62.300 -0.364 0.000 0.913 38 V CB 2.059 33.757 31.823 -0.209 0.000 1.005 38 V HN 0.819 nan 8.190 nan 0.000 0.428 39 N N 4.285 122.849 118.700 -0.227 0.000 2.448 39 N HA 0.842 5.588 4.740 0.011 0.000 0.279 39 N C -0.868 174.416 175.510 -0.378 0.000 1.025 39 N CA 0.320 53.170 53.050 -0.334 0.000 0.898 39 N CB 1.881 40.315 38.487 -0.089 0.000 1.303 39 N HN 1.054 nan 8.380 nan 0.000 0.495 40 A N 2.010 124.460 122.820 -0.617 0.000 2.583 40 A HA 0.698 5.025 4.320 0.011 0.000 0.289 40 A C -1.521 176.098 177.584 0.057 0.000 1.151 40 A CA -0.548 51.343 52.037 -0.244 0.000 0.695 40 A CB 0.627 19.626 19.000 -0.002 0.000 1.290 40 A HN 0.371 nan 8.150 nan 0.000 0.419 41 F N -0.097 120.016 119.950 0.272 0.000 2.375 41 F HA 0.588 5.122 4.527 0.011 0.000 0.333 41 F C 0.093 176.125 175.800 0.386 0.000 1.104 41 F CA -0.883 57.290 58.000 0.288 0.000 1.149 41 F CB 1.565 40.695 39.000 0.216 0.000 1.190 41 F HN 0.331 nan 8.300 nan 0.000 0.533 42 L N 2.534 124.056 121.223 0.498 0.000 2.343 42 L HA 0.484 4.831 4.340 0.011 0.000 0.278 42 L C -0.688 176.271 176.870 0.148 0.000 0.996 42 L CA -0.213 54.796 54.840 0.281 0.000 0.831 42 L CB 1.232 43.396 42.059 0.175 0.000 1.232 42 L HN 0.427 nan 8.230 nan 0.000 0.413 43 S N 6.362 122.156 115.700 0.158 0.000 2.498 43 S HA 0.708 5.185 4.470 0.011 0.000 0.324 43 S C -0.397 174.325 174.600 0.203 0.000 1.071 43 S CA -0.479 57.795 58.200 0.123 0.000 1.113 43 S CB 0.600 63.859 63.200 0.099 0.000 0.976 43 S HN 0.523 nan 8.310 nan 0.000 0.462 44 L N 2.661 124.073 121.223 0.315 0.000 2.322 44 L HA 0.842 5.189 4.340 0.011 0.000 0.269 44 L C 0.009 177.096 176.870 0.362 0.000 1.012 44 L CA -0.575 54.486 54.840 0.368 0.000 0.815 44 L CB 1.987 44.317 42.059 0.452 0.000 1.295 44 L HN 0.755 nan 8.230 nan 0.000 0.438 45 S N 0.216 116.153 115.700 0.396 0.000 2.556 45 S HA 0.702 5.179 4.470 0.011 0.000 0.280 45 S C -1.804 173.045 174.600 0.414 0.000 1.141 45 S CA -0.908 57.453 58.200 0.268 0.000 0.883 45 S CB 1.249 64.496 63.200 0.078 0.000 1.103 45 S HN 0.776 nan 8.310 nan 0.000 0.453 46 W N 1.179 122.514 121.300 0.059 0.000 3.153 46 W HA 0.660 5.327 4.660 0.011 0.000 0.316 46 W C -1.695 174.848 176.519 0.040 0.000 1.255 46 W CA -0.971 56.411 57.345 0.062 0.000 1.192 46 W CB 0.693 30.221 29.460 0.113 0.000 1.400 46 W HN 0.897 nan 8.180 nan 0.000 0.568 47 K N 2.098 122.605 120.400 0.178 0.000 2.285 47 K HA 0.264 4.591 4.320 0.011 0.000 0.286 47 K C -0.838 175.855 176.600 0.156 0.000 1.072 47 K CA -0.235 56.081 56.287 0.049 0.000 0.913 47 K CB 1.406 33.924 32.500 0.031 0.000 1.067 47 K HN 0.450 nan 8.250 nan 0.000 0.479 48 D N 4.909 125.337 120.400 0.046 0.000 2.551 48 D HA 0.101 4.748 4.640 0.011 0.000 0.294 48 D C 0.989 177.281 176.300 -0.013 0.000 1.201 48 D CA -0.645 53.416 54.000 0.103 0.000 0.941 48 D CB 0.484 41.406 40.800 0.204 0.000 0.995 48 D HN 0.705 nan 8.370 nan 0.000 0.502 49 R N 1.038 121.529 120.500 -0.015 0.000 2.244 49 R HA -0.198 4.149 4.340 0.011 0.000 0.252 49 R C 1.789 178.070 176.300 -0.032 0.000 1.177 49 R CA 0.687 56.769 56.100 -0.031 0.000 1.004 49 R CB -0.348 29.941 30.300 -0.018 0.000 0.873 49 R HN 0.177 nan 8.270 nan 0.000 0.469 50 R N 1.808 122.292 120.500 -0.027 0.000 2.200 50 R HA -0.059 4.288 4.340 0.011 0.000 0.234 50 R C 1.291 177.578 176.300 -0.022 0.000 1.127 50 R CA 1.341 57.428 56.100 -0.022 0.000 0.989 50 R CB -0.065 30.219 30.300 -0.026 0.000 0.869 50 R HN 0.484 nan 8.270 nan 0.000 0.459 51 L N -2.695 118.495 121.223 -0.054 0.000 3.209 51 L HA 0.595 4.942 4.340 0.011 0.000 0.279 51 L C -0.157 176.627 176.870 -0.143 0.000 1.301 51 L CA -0.844 53.957 54.840 -0.065 0.000 1.004 51 L CB 0.850 42.843 42.059 -0.109 0.000 1.402 51 L HN -0.146 nan 8.230 nan 0.000 0.577 52 A N 1.487 124.251 122.820 -0.094 0.000 2.406 52 A HA 0.575 4.902 4.320 0.011 0.000 0.243 52 A C -0.106 177.535 177.584 0.096 0.000 1.082 52 A CA 0.056 52.038 52.037 -0.091 0.000 0.786 52 A CB 0.196 19.185 19.000 -0.018 0.000 1.029 52 A HN 0.633 nan 8.150 nan 0.000 0.495 53 F N 0.023 119.990 119.950 0.028 0.000 2.946 53 F HA 0.348 4.882 4.527 0.011 0.000 0.399 53 F C -0.527 175.284 175.800 0.018 0.000 1.269 53 F CA -1.958 56.060 58.000 0.031 0.000 1.165 53 F CB -1.583 37.448 39.000 0.052 0.000 2.380 53 F HN 0.730 nan 8.300 nan 0.000 0.589 54 D N 1.524 122.064 120.400 0.233 0.000 3.060 54 D HA -0.219 4.428 4.640 0.011 0.000 0.209 54 D C -1.755 174.513 176.300 -0.053 0.000 1.232 54 D CA 0.647 54.689 54.000 0.068 0.000 0.841 54 D CB -0.561 40.260 40.800 0.034 0.000 0.863 54 D HN 0.363 nan 8.370 nan 0.000 0.389 55 P HA -0.301 nan 4.420 nan 0.000 0.213 55 P C 1.660 178.888 177.300 -0.120 0.000 1.176 55 P CA 1.319 64.348 63.100 -0.119 0.000 0.919 55 P CB 0.056 31.745 31.700 -0.019 0.000 0.791 56 V N 1.369 121.246 119.914 -0.062 0.000 2.255 56 V HA -0.244 3.883 4.120 0.011 0.000 0.247 56 V C 2.802 178.859 176.094 -0.062 0.000 1.051 56 V CA 2.102 64.371 62.300 -0.053 0.000 1.018 56 V CB -1.384 30.422 31.823 -0.028 0.000 0.641 56 V HN 0.032 nan 8.190 nan 0.000 0.445 57 R N 1.230 121.698 120.500 -0.053 0.000 2.185 57 R HA -0.100 4.247 4.340 0.011 0.000 0.247 57 R C 1.117 177.377 176.300 -0.066 0.000 1.159 57 R CA 1.573 57.646 56.100 -0.046 0.000 0.988 57 R CB -0.667 29.617 30.300 -0.026 0.000 0.871 57 R HN 0.745 nan 8.270 nan 0.000 0.458 58 S N -3.030 112.603 115.700 -0.111 0.000 2.672 58 S HA 0.511 4.987 4.470 0.011 0.000 0.271 58 S C 0.610 175.094 174.600 -0.192 0.000 1.171 58 S CA -0.213 57.910 58.200 -0.128 0.000 0.817 58 S CB 1.391 64.523 63.200 -0.114 0.000 1.150 58 S HN 0.318 nan 8.310 nan 0.000 0.478 59 G N 0.692 109.389 108.800 -0.172 0.000 2.648 59 G HA2 -0.134 3.833 3.960 0.011 0.000 0.357 59 G HA3 -0.134 3.833 3.960 0.011 0.000 0.357 59 G C 0.619 175.405 174.900 -0.190 0.000 1.342 59 G CA 2.557 47.544 45.100 -0.189 0.000 0.978 59 G HN 2.185 nan 8.290 nan 0.000 0.532 60 V N -3.745 116.031 119.914 -0.230 0.000 3.149 60 V HA 0.757 4.884 4.120 0.011 0.000 0.310 60 V C 1.709 177.708 176.094 -0.158 0.000 1.353 60 V CA 0.604 62.810 62.300 -0.156 0.000 1.040 60 V CB 1.036 32.805 31.823 -0.090 0.000 1.136 60 V HN 0.956 nan 8.190 nan 0.000 0.477 61 R N -0.526 119.940 120.500 -0.057 0.000 2.083 61 R HA 0.062 4.408 4.340 0.011 0.000 0.237 61 R C -0.042 176.329 176.300 0.118 0.000 1.137 61 R CA 2.133 58.240 56.100 0.012 0.000 0.951 61 R CB -0.057 30.253 30.300 0.017 0.000 0.851 61 R HN 0.675 nan 8.270 nan 0.000 0.434 62 V N 0.583 120.574 119.914 0.128 0.000 2.841 62 V HA 0.238 4.365 4.120 0.011 0.000 0.310 62 V C -1.311 174.919 176.094 0.226 0.000 1.090 62 V CA -1.082 61.374 62.300 0.259 0.000 0.930 62 V CB 1.876 33.774 31.823 0.125 0.000 1.014 62 V HN 0.082 nan 8.190 nan 0.000 0.425 63 K N 1.707 122.334 120.400 0.378 0.000 2.307 63 K HA 0.549 4.876 4.320 0.011 0.000 0.263 63 K C -0.382 176.232 176.600 0.023 0.000 0.973 63 K CA -0.001 56.410 56.287 0.207 0.000 0.846 63 K CB 1.537 34.323 32.500 0.476 0.000 1.100 63 K HN 0.708 nan 8.250 nan 0.000 0.438 64 T N 4.855 119.366 114.554 -0.071 0.000 2.779 64 T HA 0.246 4.603 4.350 0.011 0.000 0.296 64 T C -0.857 173.750 174.700 -0.154 0.000 0.938 64 T CA 0.293 62.361 62.100 -0.052 0.000 1.119 64 T CB -0.195 68.656 68.868 -0.028 0.000 0.891 64 T HN 0.364 nan 8.240 nan 0.000 0.526 65 Y N 1.599 121.930 120.300 0.051 0.000 2.528 65 Y HA 0.505 5.062 4.550 0.011 0.000 0.335 65 Y C 0.661 176.596 175.900 0.060 0.000 1.093 65 Y CA -1.207 56.927 58.100 0.057 0.000 1.134 65 Y CB 1.260 39.756 38.460 0.060 0.000 1.253 65 Y HN 0.469 nan 8.280 nan 0.000 0.478 66 E N 2.076 122.422 120.200 0.244 0.000 2.318 66 E HA 0.251 4.608 4.350 0.011 0.000 0.265 66 E C -1.854 174.847 176.600 0.169 0.000 1.069 66 E CA -1.988 54.512 56.400 0.166 0.000 0.893 66 E CB 0.863 30.635 29.700 0.121 0.000 1.076 66 E HN 0.237 nan 8.360 nan 0.000 0.414 67 P HA -0.235 nan 4.420 nan 0.000 0.216 67 P C 0.517 177.852 177.300 0.059 0.000 1.154 67 P CA 1.419 64.579 63.100 0.100 0.000 0.865 67 P CB 0.163 31.918 31.700 0.092 0.000 0.789 68 E N -0.169 120.070 120.200 0.066 0.000 2.110 68 E HA -0.174 4.183 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 1.548 57.979 56.400 0.051 0.000 0.804 68 E CB -1.348 28.385 29.700 0.055 0.000 0.745 68 E HN 0.195 nan 8.360 nan 0.000 0.458 69 A N 2.581 125.454 122.820 0.089 0.000 1.824 69 A HA -0.074 4.252 4.320 0.011 0.000 0.215 69 A C 1.395 178.979 177.584 -0.001 0.000 1.209 69 A CA 0.807 52.892 52.037 0.080 0.000 0.614 69 A CB -0.627 18.494 19.000 0.201 0.000 0.852 69 A HN 0.148 nan 8.150 nan 0.000 0.447 70 I N -1.667 118.860 120.570 -0.072 0.000 2.892 70 I HA -0.018 4.159 4.170 0.011 0.000 0.287 70 I C 0.292 176.477 176.117 0.112 0.000 1.205 70 I CA -0.999 60.279 61.300 -0.037 0.000 1.409 70 I CB -0.660 37.321 38.000 -0.031 0.000 1.367 70 I HN 0.611 nan 8.210 nan 0.000 0.597 71 W N 6.834 128.140 121.300 0.011 0.000 2.266 71 W HA 0.491 5.157 4.660 0.011 0.000 0.317 71 W C -0.580 175.934 176.519 -0.008 0.000 1.310 71 W CA -0.362 56.974 57.345 -0.016 0.000 1.207 71 W CB 0.466 29.904 29.460 -0.037 0.000 1.199 71 W HN 0.269 nan 8.180 nan 0.000 0.544 72 I N 7.107 127.087 120.570 -0.984 0.000 2.608 72 I HA 0.406 4.583 4.170 0.011 0.000 0.295 72 I C -2.280 172.804 176.117 -1.722 0.000 1.049 72 I CA -2.629 57.947 61.300 -1.206 0.000 1.063 72 I CB 1.493 39.120 38.000 -0.622 0.000 1.248 72 I HN 0.265 nan 8.210 nan 0.000 0.424 73 P HA 0.275 nan 4.420 nan 0.000 0.281 73 P C -0.821 176.109 177.300 -0.617 0.000 1.252 73 P CA -0.295 62.128 63.100 -1.127 0.000 0.778 73 P CB 0.554 31.754 31.700 -0.833 0.000 0.895 74 E N 2.448 122.404 120.200 -0.407 0.000 2.159 74 E HA 0.133 4.490 4.350 0.011 0.000 0.272 74 E C -0.192 176.313 176.600 -0.159 0.000 1.138 74 E CA 0.046 56.301 56.400 -0.241 0.000 0.915 74 E CB 0.057 29.663 29.700 -0.157 0.000 1.028 74 E HN 0.285 nan 8.360 nan 0.000 0.423 75 I N 4.933 125.428 120.570 -0.125 0.000 2.347 75 I HA 0.193 4.370 4.170 0.011 0.000 0.283 75 I C 0.115 176.259 176.117 0.045 0.000 1.058 75 I CA -0.313 60.961 61.300 -0.042 0.000 1.202 75 I CB 0.487 38.472 38.000 -0.026 0.000 1.386 75 I HN 0.346 nan 8.210 nan 0.000 0.475 76 R N 4.746 125.278 120.500 0.053 0.000 2.428 76 R HA 0.520 4.866 4.340 0.011 0.000 0.294 76 R C -0.849 175.573 176.300 0.202 0.000 1.000 76 R CA -0.695 55.474 56.100 0.116 0.000 0.960 76 R CB 1.375 31.706 30.300 0.052 0.000 1.076 76 R HN 0.111 nan 8.270 nan 0.000 0.475 77 F N 1.135 121.063 119.950 -0.037 0.000 2.412 77 F HA 0.077 4.611 4.527 0.011 0.000 0.348 77 F C 1.451 177.272 175.800 0.035 0.000 1.102 77 F CA -0.599 57.399 58.000 -0.002 0.000 1.196 77 F CB 1.130 40.109 39.000 -0.035 0.000 1.144 77 F HN 0.257 nan 8.300 nan 0.000 0.541 78 V N 2.012 122.048 119.914 0.204 0.000 2.273 78 V HA -0.207 3.919 4.120 0.011 0.000 0.242 78 V C 0.648 176.839 176.094 0.162 0.000 1.035 78 V CA 1.434 63.838 62.300 0.173 0.000 1.013 78 V CB -0.615 31.345 31.823 0.228 0.000 0.652 78 V HN 0.784 nan 8.190 nan 0.000 0.452 79 N N 0.885 119.690 118.700 0.175 0.000 2.868 79 N HA 0.399 5.146 4.740 0.011 0.000 0.252 79 N C -1.088 174.466 175.510 0.072 0.000 1.130 79 N CA -0.049 53.059 53.050 0.098 0.000 1.026 79 N CB 0.880 39.392 38.487 0.042 0.000 1.335 79 N HN 0.156 nan 8.380 nan 0.000 0.516 80 V N 0.981 120.933 119.914 0.064 0.000 2.808 80 V HA 0.168 4.295 4.120 0.011 0.000 0.308 80 V C 0.878 176.972 176.094 -0.000 0.000 1.099 80 V CA -0.823 61.492 62.300 0.026 0.000 0.920 80 V CB 1.979 33.830 31.823 0.046 0.000 1.014 80 V HN 0.470 nan 8.190 nan 0.000 0.425 81 E N 2.739 122.923 120.200 -0.027 0.000 2.026 81 E HA -0.177 4.179 4.350 0.011 0.000 0.206 81 E C 0.157 176.746 176.600 -0.019 0.000 1.028 81 E CA 1.752 58.137 56.400 -0.025 0.000 0.845 81 E CB 0.116 29.793 29.700 -0.038 0.000 0.772 81 E HN 0.816 nan 8.360 nan 0.000 0.462 82 N N -0.978 117.705 118.700 -0.029 0.000 2.545 82 N HA 0.442 5.189 4.740 0.011 0.000 0.289 82 N C -1.108 174.384 175.510 -0.030 0.000 1.279 82 N CA -0.278 52.757 53.050 -0.024 0.000 0.824 82 N CB 1.162 39.634 38.487 -0.025 0.000 1.395 82 N HN 0.144 nan 8.380 nan 0.000 0.526 83 A N 0.991 123.797 122.820 -0.024 0.000 2.600 83 A HA -0.116 4.211 4.320 0.011 0.000 0.253 83 A C 0.412 177.962 177.584 -0.056 0.000 0.997 83 A CA 0.356 52.374 52.037 -0.031 0.000 0.820 83 A CB -0.518 18.469 19.000 -0.022 0.000 0.888 83 A HN 0.612 nan 8.150 nan 0.000 0.508 84 R N 2.330 122.769 120.500 -0.101 0.000 2.777 84 R HA -0.013 4.333 4.340 0.011 0.000 0.268 84 R C -0.347 175.914 176.300 -0.064 0.000 0.979 84 R CA 0.437 56.443 56.100 -0.156 0.000 1.117 84 R CB 0.362 30.460 30.300 -0.335 0.000 0.985 84 R HN 0.721 nan 8.270 nan 0.000 0.442 85 D N 0.155 120.545 120.400 -0.015 0.000 2.443 85 D HA 0.305 4.952 4.640 0.011 0.000 0.281 85 D C -1.343 174.993 176.300 0.059 0.000 1.210 85 D CA -0.197 53.810 54.000 0.012 0.000 0.875 85 D CB 0.886 41.682 40.800 -0.006 0.000 1.125 85 D HN 0.609 nan 8.370 nan 0.000 0.503 86 A N 2.221 125.088 122.820 0.079 0.000 2.317 86 A HA 0.572 4.898 4.320 0.011 0.000 0.327 86 A C -0.456 177.183 177.584 0.092 0.000 1.178 86 A CA -0.676 51.435 52.037 0.124 0.000 0.817 86 A CB 1.237 20.338 19.000 0.167 0.000 1.189 86 A HN 0.283 nan 8.150 nan 0.000 0.489 87 D N 0.963 121.418 120.400 0.091 0.000 2.163 87 D HA 0.462 5.109 4.640 0.011 0.000 0.248 87 D C -0.286 176.055 176.300 0.068 0.000 1.035 87 D CA -0.113 53.930 54.000 0.072 0.000 0.872 87 D CB 1.837 42.672 40.800 0.059 0.000 1.183 87 D HN 0.183 nan 8.370 nan 0.000 0.445 88 V N 2.134 122.079 119.914 0.053 0.000 2.546 88 V HA 0.091 4.218 4.120 0.011 0.000 0.284 88 V C 1.207 177.287 176.094 -0.023 0.000 1.050 88 V CA -0.304 61.999 62.300 0.005 0.000 0.981 88 V CB 1.816 33.682 31.823 0.072 0.000 0.990 88 V HN 0.398 nan 8.190 nan 0.000 0.474 89 V N 2.522 122.375 119.914 -0.102 0.000 2.922 89 V HA 0.239 4.366 4.120 0.011 0.000 0.242 89 V C 0.100 176.138 176.094 -0.094 0.000 1.094 89 V CA 1.172 63.417 62.300 -0.091 0.000 1.106 89 V CB 0.565 32.302 31.823 -0.143 0.000 0.799 89 V HN 1.070 nan 8.190 nan 0.000 0.474 90 D N -1.751 118.577 120.400 -0.120 0.000 2.738 90 D HA 0.317 4.964 4.640 0.011 0.000 0.229 90 D C -1.461 174.819 176.300 -0.034 0.000 1.200 90 D CA -0.289 53.674 54.000 -0.063 0.000 0.746 90 D CB 1.103 41.858 40.800 -0.075 0.000 1.597 90 D HN 0.058 nan 8.370 nan 0.000 0.471 91 I N 1.747 122.344 120.570 0.045 0.000 2.436 91 I HA 0.501 4.677 4.170 0.011 0.000 0.289 91 I C -0.497 175.669 176.117 0.082 0.000 1.010 91 I CA -0.622 60.737 61.300 0.099 0.000 1.098 91 I CB 2.081 40.197 38.000 0.193 0.000 1.266 91 I HN 0.158 nan 8.210 nan 0.000 0.434 92 S N 4.906 120.631 115.700 0.041 0.000 2.774 92 S HA 0.379 4.856 4.470 0.011 0.000 0.297 92 S C -0.424 174.170 174.600 -0.010 0.000 1.143 92 S CA -0.514 57.707 58.200 0.034 0.000 1.090 92 S CB 1.726 64.930 63.200 0.006 0.000 1.019 92 S HN 0.264 nan 8.310 nan 0.000 0.482 93 V N 3.211 123.140 119.914 0.026 0.000 2.461 93 V HA 0.368 4.494 4.120 0.011 0.000 0.275 93 V C 0.810 176.786 176.094 -0.196 0.000 1.047 93 V CA -0.211 62.011 62.300 -0.130 0.000 0.955 93 V CB 1.541 33.282 31.823 -0.138 0.000 0.988 93 V HN 0.839 nan 8.190 nan 0.000 0.471 94 S N 5.943 121.520 115.700 -0.205 0.000 2.614 94 S HA 0.295 4.771 4.470 0.011 0.000 0.265 94 S C -1.404 173.041 174.600 -0.259 0.000 1.303 94 S CA -1.074 57.051 58.200 -0.126 0.000 1.000 94 S CB 1.221 64.371 63.200 -0.082 0.000 0.935 94 S HN 0.604 nan 8.310 nan 0.000 0.551 95 P HA -0.071 nan 4.420 nan 0.000 0.217 95 P C 0.550 177.823 177.300 -0.045 0.000 1.150 95 P CA 0.954 64.104 63.100 0.083 0.000 0.832 95 P CB -0.134 31.733 31.700 0.279 0.000 0.787 96 D N -1.102 119.272 120.400 -0.044 0.000 2.379 96 D HA 0.019 4.666 4.640 0.011 0.000 0.243 96 D C 1.229 177.477 176.300 -0.086 0.000 1.088 96 D CA 0.734 54.708 54.000 -0.043 0.000 0.925 96 D CB -1.258 39.526 40.800 -0.025 0.000 0.888 96 D HN 0.245 nan 8.370 nan 0.000 0.529 97 G N -0.772 107.929 108.800 -0.164 0.000 2.137 97 G HA2 -0.245 3.722 3.960 0.011 0.000 0.237 97 G HA3 -0.245 3.722 3.960 0.011 0.000 0.237 97 G C 0.159 174.929 174.900 -0.216 0.000 1.002 97 G CA 0.215 45.202 45.100 -0.189 0.000 0.702 97 G HN 0.476 nan 8.290 nan 0.000 0.515 98 T N 0.781 115.199 114.554 -0.228 0.000 2.743 98 T HA 0.524 4.881 4.350 0.011 0.000 0.293 98 T C 0.564 175.045 174.700 -0.365 0.000 0.945 98 T CA -0.171 61.775 62.100 -0.257 0.000 1.030 98 T CB 1.519 70.296 68.868 -0.151 0.000 0.912 98 T HN 0.471 nan 8.240 nan 0.000 0.483 99 V N 5.420 124.962 119.914 -0.620 0.000 2.481 99 V HA 0.438 4.564 4.120 0.011 0.000 0.286 99 V C 0.014 175.806 176.094 -0.503 0.000 1.042 99 V CA -0.834 61.031 62.300 -0.725 0.000 0.928 99 V CB 1.656 32.606 31.823 -1.454 0.000 0.986 99 V HN 0.686 nan 8.190 nan 0.000 0.462 100 Q N 3.251 122.895 119.800 -0.261 0.000 2.381 100 Q HA 0.382 4.728 4.340 0.011 0.000 0.263 100 Q C -1.482 174.526 176.000 0.014 0.000 1.030 100 Q CA -0.446 55.299 55.803 -0.098 0.000 0.772 100 Q CB 2.328 31.024 28.738 -0.069 0.000 1.232 100 Q HN 0.783 nan 8.270 nan 0.000 0.476 101 Y N 2.906 123.179 120.300 -0.045 0.000 2.387 101 Y HA 0.604 5.160 4.550 0.011 0.000 0.336 101 Y C -1.425 174.477 175.900 0.003 0.000 1.067 101 Y CA -1.174 56.942 58.100 0.027 0.000 1.114 101 Y CB 1.066 39.623 38.460 0.161 0.000 1.208 101 Y HN 0.546 nan 8.280 nan 0.000 0.458 102 L N 6.198 127.020 121.223 -0.669 0.000 2.580 102 L HA 0.366 4.713 4.340 0.011 0.000 0.266 102 L C -1.169 175.302 176.870 -0.664 0.000 0.955 102 L CA -0.257 54.225 54.840 -0.596 0.000 0.886 102 L CB 1.504 43.288 42.059 -0.458 0.000 1.263 102 L HN 0.825 nan 8.230 nan 0.000 0.406 103 E N 3.549 123.452 120.200 -0.496 0.000 2.390 103 E HA 0.646 5.003 4.350 0.011 0.000 0.249 103 E C -0.670 176.046 176.600 0.193 0.000 0.981 103 E CA -1.133 55.172 56.400 -0.158 0.000 0.860 103 E CB 1.577 31.249 29.700 -0.045 0.000 1.278 103 E HN 0.361 nan 8.360 nan 0.000 0.416 104 R N 1.199 121.870 120.500 0.285 0.000 2.855 104 R HA 0.170 4.517 4.340 0.011 0.000 0.261 104 R C -1.493 174.941 176.300 0.224 0.000 1.826 104 R CA -0.371 55.955 56.100 0.377 0.000 1.435 104 R CB 0.190 30.714 30.300 0.373 0.000 1.383 104 R HN 0.567 nan 8.270 nan 0.000 0.583 105 F N 0.645 120.632 119.950 0.062 0.000 2.362 105 F HA 0.724 5.258 4.527 0.011 0.000 0.311 105 F C -0.118 175.652 175.800 -0.050 0.000 1.161 105 F CA -1.087 56.895 58.000 -0.031 0.000 1.085 105 F CB 1.053 39.981 39.000 -0.120 0.000 1.311 105 F HN 0.183 nan 8.300 nan 0.000 0.524 106 S N 0.350 115.924 115.700 -0.210 0.000 2.536 106 S HA 0.777 5.254 4.470 0.011 0.000 0.246 106 S C -1.108 173.414 174.600 -0.129 0.000 1.077 106 S CA -0.268 57.758 58.200 -0.291 0.000 1.091 106 S CB 0.329 63.444 63.200 -0.141 0.000 1.148 106 S HN 1.382 nan 8.310 nan 0.000 0.447 107 A N 3.039 125.774 122.820 -0.142 0.000 2.423 107 A HA 0.929 5.255 4.320 0.011 0.000 0.304 107 A C -0.048 177.408 177.584 -0.213 0.000 1.104 107 A CA -1.287 50.669 52.037 -0.133 0.000 0.757 107 A CB 1.276 20.186 19.000 -0.150 0.000 1.313 107 A HN 1.037 nan 8.150 nan 0.000 0.423 108 R N 0.584 120.965 120.500 -0.198 0.000 2.349 108 R HA 0.629 4.975 4.340 0.011 0.000 0.299 108 R C -1.435 174.695 176.300 -0.283 0.000 1.027 108 R CA -0.379 55.551 56.100 -0.284 0.000 0.958 108 R CB 0.862 31.038 30.300 -0.206 0.000 1.047 108 R HN 0.277 nan 8.270 nan 0.000 0.468 109 V N 4.810 124.434 119.914 -0.484 0.000 2.483 109 V HA 0.282 4.409 4.120 0.011 0.000 0.295 109 V C -0.016 175.940 176.094 -0.229 0.000 1.035 109 V CA -0.956 61.096 62.300 -0.415 0.000 0.896 109 V CB 1.541 32.889 31.823 -0.791 0.000 0.986 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 L N 4.153 125.329 121.223 -0.078 0.000 2.314 110 L HA 0.491 4.837 4.340 0.011 0.000 0.275 110 L C 0.287 177.180 176.870 0.039 0.000 1.068 110 L CA 0.387 55.225 54.840 -0.003 0.000 0.894 110 L CB 0.904 42.968 42.059 0.008 0.000 1.275 110 L HN 0.773 nan 8.230 nan 0.000 0.432 111 S N 5.637 121.396 115.700 0.098 0.000 2.482 111 S HA 0.690 5.167 4.470 0.011 0.000 0.303 111 S C -2.560 172.078 174.600 0.064 0.000 1.091 111 S CA -1.518 56.740 58.200 0.097 0.000 1.057 111 S CB 1.505 64.779 63.200 0.122 0.000 1.031 111 S HN 0.318 nan 8.310 nan 0.000 0.485 112 P HA 0.402 nan 4.420 nan 0.000 0.276 112 P C -1.251 176.024 177.300 -0.043 0.000 1.244 112 P CA -0.524 62.598 63.100 0.037 0.000 0.801 112 P CB 0.638 32.368 31.700 0.051 0.000 1.006 113 L N 0.861 122.027 121.223 -0.095 0.000 2.341 113 L HA 0.493 4.840 4.340 0.011 0.000 0.267 113 L C 0.132 176.805 176.870 -0.328 0.000 1.009 113 L CA -0.659 53.995 54.840 -0.310 0.000 0.819 113 L CB 1.590 43.307 42.059 -0.571 0.000 1.323 113 L HN 0.231 nan 8.230 nan 0.000 0.425 114 D N 0.328 120.537 120.400 -0.318 0.000 2.473 114 D HA 0.304 4.951 4.640 0.011 0.000 0.226 114 D C -0.104 176.153 176.300 -0.070 0.000 1.089 114 D CA -0.179 53.721 54.000 -0.166 0.000 0.883 114 D CB 0.410 41.114 40.800 -0.159 0.000 1.029 114 D HN 0.294 nan 8.370 nan 0.000 0.517 115 F N 1.839 121.999 119.950 0.350 0.000 2.725 115 F HA 0.232 4.766 4.527 0.011 0.000 0.303 115 F C 2.217 178.246 175.800 0.383 0.000 1.167 115 F CA -0.272 57.943 58.000 0.358 0.000 1.403 115 F CB 0.081 39.232 39.000 0.251 0.000 1.077 115 F HN 0.287 nan 8.300 nan 0.000 0.537 116 R N 0.648 121.411 120.500 0.438 0.000 2.105 116 R HA -0.083 4.263 4.340 0.011 0.000 0.239 116 R C 1.330 177.695 176.300 0.109 0.000 1.135 116 R CA 1.326 57.556 56.100 0.216 0.000 0.967 116 R CB -0.010 30.241 30.300 -0.081 0.000 0.861 116 R HN 0.234 nan 8.270 nan 0.000 0.442 117 R N -0.706 119.849 120.500 0.092 0.000 2.609 117 R HA 0.028 4.375 4.340 0.011 0.000 0.326 117 R C 0.403 176.902 176.300 0.332 0.000 1.090 117 R CA -0.231 55.918 56.100 0.082 0.000 1.072 117 R CB 0.076 30.113 30.300 -0.438 0.000 1.330 117 R HN 0.180 nan 8.270 nan 0.000 0.572 118 Y N 3.371 123.872 120.300 0.335 0.000 1.971 118 Y HA -0.357 4.200 4.550 0.011 0.000 0.181 118 Y C -1.114 174.882 175.900 0.159 0.000 1.167 118 Y CA 2.720 61.022 58.100 0.336 0.000 0.869 118 Y CB -1.615 37.067 38.460 0.369 0.000 0.693 118 Y HN 0.069 nan 8.280 nan 0.000 0.587 119 P HA -0.083 nan 4.420 nan 0.000 0.222 119 P C 0.141 176.820 177.300 -1.034 0.000 1.147 119 P CA 1.778 64.277 63.100 -1.002 0.000 0.790 119 P CB -0.230 30.991 31.700 -0.798 0.000 0.780 120 F N 0.436 120.302 119.950 -0.139 0.000 2.739 120 F HA 0.240 4.773 4.527 0.011 0.000 0.345 120 F C 0.328 176.004 175.800 -0.207 0.000 1.373 120 F CA -1.120 56.761 58.000 -0.197 0.000 1.160 120 F CB -0.023 38.945 39.000 -0.054 0.000 1.137 120 F HN -0.141 nan 8.300 nan 0.000 0.524 121 D N -0.856 119.495 120.400 -0.081 0.000 2.342 121 D HA 0.473 5.120 4.640 0.011 0.000 0.243 121 D C -0.520 175.783 176.300 0.005 0.000 1.019 121 D CA -0.620 53.354 54.000 -0.045 0.000 0.864 121 D CB 2.067 42.885 40.800 0.031 0.000 1.315 121 D HN -0.092 nan 8.370 nan 0.000 0.468 122 S N 0.500 116.201 115.700 0.003 0.000 2.578 122 S HA 0.516 4.993 4.470 0.011 0.000 0.301 122 S C -0.682 173.931 174.600 0.023 0.000 1.091 122 S CA -0.691 57.541 58.200 0.053 0.000 1.032 122 S CB 1.476 64.681 63.200 0.008 0.000 1.064 122 S HN 0.376 nan 8.310 nan 0.000 0.508 123 Q N 0.796 120.605 119.800 0.015 0.000 2.496 123 Q HA 0.530 4.876 4.340 0.011 0.000 0.286 123 Q C -0.740 175.154 176.000 -0.176 0.000 1.103 123 Q CA -0.563 55.173 55.803 -0.112 0.000 0.813 123 Q CB 1.894 30.503 28.738 -0.215 0.000 1.444 123 Q HN 0.663 nan 8.270 nan 0.000 0.443 124 T N 0.536 114.949 114.554 -0.235 0.000 3.209 124 T HA 0.477 4.833 4.350 0.011 0.000 0.366 124 T C -0.568 173.840 174.700 -0.487 0.000 1.293 124 T CA -0.379 61.541 62.100 -0.301 0.000 1.417 124 T CB -0.510 68.234 68.868 -0.206 0.000 1.013 124 T HN 0.369 nan 8.240 nan 0.000 0.572 125 L N 4.528 125.453 121.223 -0.498 0.000 2.452 125 L HA 0.480 4.827 4.340 0.011 0.000 0.267 125 L C 0.676 177.253 176.870 -0.488 0.000 1.188 125 L CA -0.585 53.968 54.840 -0.479 0.000 0.821 125 L CB 0.425 42.058 42.059 -0.710 0.000 1.102 125 L HN 0.547 nan 8.230 nan 0.000 0.470 126 H N 3.061 122.095 119.070 -0.059 0.000 2.622 126 H HA 0.618 5.181 4.556 0.011 0.000 0.363 126 H C -0.690 174.538 175.328 -0.167 0.000 1.151 126 H CA -0.535 55.422 56.048 -0.152 0.000 1.184 126 H CB 2.599 32.111 29.762 -0.416 0.000 1.643 126 H HN 0.383 nan 8.280 nan 0.000 0.531 127 I N 1.775 122.349 120.570 0.007 0.000 2.686 127 I HA 0.085 4.262 4.170 0.011 0.000 0.295 127 I C -0.480 175.659 176.117 0.037 0.000 1.114 127 I CA -0.559 60.747 61.300 0.011 0.000 1.038 127 I CB 2.160 40.277 38.000 0.195 0.000 1.238 127 I HN 0.454 nan 8.210 nan 0.000 0.420 128 Y N 3.814 124.065 120.300 -0.083 0.000 2.583 128 Y HA 0.398 4.955 4.550 0.011 0.000 0.270 128 Y C 0.132 175.934 175.900 -0.162 0.000 1.113 128 Y CA -0.297 57.764 58.100 -0.065 0.000 1.307 128 Y CB 0.157 38.614 38.460 -0.004 0.000 1.369 128 Y HN 0.297 nan 8.280 nan 0.000 0.506 129 L N 1.018 122.141 121.223 -0.166 0.000 2.895 129 L HA -0.199 4.147 4.340 0.011 0.000 0.661 129 L C -0.447 176.413 176.870 -0.016 0.000 1.020 129 L CA 0.207 54.947 54.840 -0.167 0.000 1.342 129 L CB -1.775 40.179 42.059 -0.175 0.000 1.851 129 L HN 0.206 nan 8.230 nan 0.000 0.881 130 I N -0.561 120.012 120.570 0.005 0.000 3.210 130 I HA 0.911 5.088 4.170 0.011 0.000 0.316 130 I C 0.289 176.410 176.117 0.008 0.000 1.067 130 I CA -1.178 60.134 61.300 0.020 0.000 1.047 130 I CB 1.964 39.973 38.000 0.014 0.000 1.352 130 I HN 0.198 nan 8.210 nan 0.000 0.565 131 V N 2.062 121.984 119.914 0.013 0.000 2.719 131 V HA 0.353 4.479 4.120 0.011 0.000 0.289 131 V C -0.809 175.288 176.094 0.006 0.000 1.167 131 V CA -0.413 61.883 62.300 -0.006 0.000 0.929 131 V CB 1.589 33.399 31.823 -0.022 0.000 1.050 131 V HN 0.881 nan 8.190 nan 0.000 0.448 132 R N 4.051 124.551 120.500 -0.000 0.000 2.410 132 R HA 0.708 5.055 4.340 0.011 0.000 0.288 132 R C 0.038 176.346 176.300 0.013 0.000 1.051 132 R CA -0.068 56.037 56.100 0.008 0.000 1.021 132 R CB 1.445 31.744 30.300 -0.001 0.000 1.032 132 R HN 0.808 nan 8.270 nan 0.000 0.481 133 S N 1.403 117.112 115.700 0.015 0.000 2.730 133 S HA 0.331 4.808 4.470 0.011 0.000 0.284 133 S C 0.588 175.194 174.600 0.010 0.000 1.153 133 S CA -1.007 57.201 58.200 0.014 0.000 0.995 133 S CB 1.904 65.107 63.200 0.004 0.000 1.058 133 S HN 0.508 nan 8.310 nan 0.000 0.552 134 V N 0.067 119.982 119.914 0.002 0.000 3.668 134 V HA 0.167 4.294 4.120 0.011 0.000 0.199 134 V C 0.845 176.926 176.094 -0.022 0.000 1.241 134 V CA 0.694 62.991 62.300 -0.004 0.000 1.308 134 V CB -0.761 31.063 31.823 0.003 0.000 1.411 134 V HN 0.934 nan 8.190 nan 0.000 0.535 135 D N -0.869 119.506 120.400 -0.041 0.000 2.331 135 D HA 0.080 4.726 4.640 0.011 0.000 0.300 135 D C 0.507 176.773 176.300 -0.056 0.000 1.090 135 D CA 0.444 54.416 54.000 -0.047 0.000 0.905 135 D CB 0.212 40.977 40.800 -0.057 0.000 1.600 135 D HN 0.346 nan 8.370 nan 0.000 0.511 136 T N 1.543 116.050 114.554 -0.079 0.000 2.767 136 T HA 0.405 4.761 4.350 0.011 0.000 0.284 136 T C -0.088 174.577 174.700 -0.059 0.000 0.973 136 T CA -0.825 61.225 62.100 -0.082 0.000 0.996 136 T CB 1.497 70.288 68.868 -0.129 0.000 0.927 136 T HN -0.032 nan 8.240 nan 0.000 0.456 137 R N 2.770 123.245 120.500 -0.041 0.000 2.694 137 R HA 0.247 4.593 4.340 0.011 0.000 0.268 137 R C -0.211 176.079 176.300 -0.018 0.000 1.061 137 R CA -0.248 55.838 56.100 -0.024 0.000 1.133 137 R CB -0.067 30.221 30.300 -0.021 0.000 1.020 137 R HN 0.612 nan 8.270 nan 0.000 0.475 138 N N 1.117 119.814 118.700 -0.004 0.000 2.407 138 N HA 0.387 5.134 4.740 0.011 0.000 0.277 138 N C -0.665 174.846 175.510 0.003 0.000 0.995 138 N CA -0.293 52.760 53.050 0.005 0.000 0.903 138 N CB 1.584 40.080 38.487 0.015 0.000 1.218 138 N HN 0.344 nan 8.380 nan 0.000 0.487 139 I N 2.445 123.018 120.570 0.004 0.000 2.377 139 I HA 0.354 4.531 4.170 0.011 0.000 0.293 139 I C 0.192 176.318 176.117 0.015 0.000 0.987 139 I CA -1.105 60.194 61.300 -0.000 0.000 1.185 139 I CB 1.271 39.267 38.000 -0.008 0.000 1.341 139 I HN 0.219 nan 8.210 nan 0.000 0.455 140 V N 5.117 125.038 119.914 0.013 0.000 3.134 140 V HA 0.683 4.810 4.120 0.011 0.000 0.313 140 V C -0.288 175.820 176.094 0.024 0.000 1.069 140 V CA -0.624 61.694 62.300 0.030 0.000 1.048 140 V CB 1.931 33.774 31.823 0.034 0.000 1.119 140 V HN 0.693 nan 8.190 nan 0.000 0.461 141 L N 0.244 121.492 121.223 0.042 0.000 2.838 141 L HA 0.771 5.118 4.340 0.011 0.000 0.266 141 L C -0.515 176.381 176.870 0.044 0.000 1.040 141 L CA -0.637 54.217 54.840 0.022 0.000 0.906 141 L CB 2.035 44.102 42.059 0.014 0.000 1.501 141 L HN 1.032 nan 8.230 nan 0.000 0.407 142 A N 1.332 124.159 122.820 0.011 0.000 2.309 142 A HA 0.666 4.993 4.320 0.011 0.000 0.298 142 A C -0.938 176.672 177.584 0.043 0.000 1.165 142 A CA -0.352 51.704 52.037 0.032 0.000 0.821 142 A CB 1.116 20.078 19.000 -0.062 0.000 1.102 142 A HN 0.321 nan 8.150 nan 0.000 0.500 143 V N 3.498 123.458 119.914 0.077 0.000 2.294 143 V HA 0.144 4.271 4.120 0.011 0.000 0.272 143 V C -0.141 175.993 176.094 0.066 0.000 1.027 143 V CA -0.361 61.978 62.300 0.064 0.000 0.823 143 V CB 0.968 32.834 31.823 0.072 0.000 1.030 143 V HN 0.925 nan 8.190 nan 0.000 0.457 144 D N 3.973 124.398 120.400 0.042 0.000 2.358 144 D HA 0.010 4.657 4.640 0.011 0.000 0.241 144 D C 1.463 177.795 176.300 0.053 0.000 1.094 144 D CA 0.613 54.635 54.000 0.037 0.000 0.907 144 D CB 0.494 41.301 40.800 0.011 0.000 0.893 144 D HN 0.490 nan 8.370 nan 0.000 0.528 145 L N -0.350 120.909 121.223 0.061 0.000 2.463 145 L HA 0.095 4.442 4.340 0.011 0.000 0.219 145 L C 1.452 178.375 176.870 0.089 0.000 1.088 145 L CA 0.514 55.392 54.840 0.064 0.000 0.849 145 L CB 0.324 42.409 42.059 0.044 0.000 1.012 145 L HN -0.218 nan 8.230 nan 0.000 0.468 146 E N -0.319 119.943 120.200 0.103 0.000 2.465 146 E HA -0.023 4.334 4.350 0.011 0.000 0.195 146 E C 1.576 178.295 176.600 0.199 0.000 1.028 146 E CA -0.054 56.430 56.400 0.141 0.000 0.899 146 E CB 0.417 30.185 29.700 0.114 0.000 1.032 146 E HN 0.088 nan 8.360 nan 0.000 0.468 147 K N 0.675 121.173 120.400 0.164 0.000 2.367 147 K HA 0.006 4.333 4.320 0.011 0.000 0.195 147 K C 1.148 177.800 176.600 0.088 0.000 1.060 147 K CA 0.649 57.017 56.287 0.135 0.000 1.022 147 K CB 0.537 33.098 32.500 0.101 0.000 0.894 147 K HN 0.147 nan 8.250 nan 0.000 0.540 148 V N 0.672 120.676 119.914 0.151 0.000 3.354 148 V HA 0.075 4.201 4.120 0.011 0.000 0.271 148 V C 0.747 176.988 176.094 0.245 0.000 1.242 148 V CA 0.547 62.949 62.300 0.170 0.000 1.230 148 V CB -1.930 30.003 31.823 0.184 0.000 1.000 148 V HN 0.209 nan 8.190 nan 0.000 0.519 149 G N 1.506 110.437 108.800 0.217 0.000 2.428 149 G HA2 0.429 4.396 3.960 0.011 0.000 0.293 149 G HA3 0.429 4.396 3.960 0.011 0.000 0.293 149 G C -0.012 174.866 174.900 -0.036 0.000 1.059 149 G CA -0.233 44.882 45.100 0.024 0.000 1.194 149 G HN 0.802 nan 8.290 nan 0.000 0.435 150 K N 2.864 122.945 120.400 -0.532 0.000 2.244 150 K HA -0.032 4.295 4.320 0.011 0.000 0.376 150 K C -1.066 175.355 176.600 -0.299 0.000 1.563 150 K CA -0.632 55.481 56.287 -0.291 0.000 1.147 150 K CB -0.231 32.271 32.500 0.003 0.000 1.404 150 K HN 0.521 nan 8.250 nan 0.000 0.479 151 N N 1.584 120.085 118.700 -0.331 0.000 2.340 151 N HA -0.005 4.742 4.740 0.011 0.000 0.236 151 N C 0.114 175.608 175.510 -0.025 0.000 1.296 151 N CA 0.005 53.008 53.050 -0.079 0.000 0.896 151 N CB 0.563 39.059 38.487 0.015 0.000 1.127 151 N HN 0.393 nan 8.380 nan 0.000 0.442 152 D N 0.665 121.078 120.400 0.021 0.000 2.355 152 D HA -0.018 4.629 4.640 0.011 0.000 0.253 152 D C -0.388 175.898 176.300 -0.024 0.000 1.187 152 D CA 0.801 54.803 54.000 0.004 0.000 0.900 152 D CB -0.018 40.792 40.800 0.018 0.000 0.915 152 D HN 0.420 nan 8.370 nan 0.000 0.516 153 D N -0.727 119.654 120.400 -0.031 0.000 2.520 153 D HA 0.018 4.664 4.640 0.011 0.000 0.223 153 D C 0.310 176.579 176.300 -0.051 0.000 1.186 153 D CA -0.040 53.926 54.000 -0.057 0.000 0.821 153 D CB 1.127 41.904 40.800 -0.039 0.000 1.072 153 D HN 0.002 nan 8.370 nan 0.000 0.518 154 V N 0.759 120.655 119.914 -0.029 0.000 2.493 154 V HA 0.096 4.223 4.120 0.011 0.000 0.292 154 V C 1.341 177.487 176.094 0.088 0.000 1.016 154 V CA -0.163 62.145 62.300 0.013 0.000 1.097 154 V CB 0.004 31.810 31.823 -0.028 0.000 0.947 154 V HN -0.035 nan 8.190 nan 0.000 0.479 155 F N 3.573 123.526 119.950 0.005 0.000 2.150 155 F HA 0.313 4.847 4.527 0.011 0.000 0.273 155 F C 1.134 176.960 175.800 0.042 0.000 1.223 155 F CA 0.149 58.166 58.000 0.028 0.000 1.090 155 F CB 0.241 39.270 39.000 0.047 0.000 1.013 155 F HN 0.519 nan 8.300 nan 0.000 0.515 156 L N 2.204 123.608 121.223 0.301 0.000 3.523 156 L HA -0.159 4.187 4.340 0.011 0.000 0.668 156 L C -0.233 176.732 176.870 0.158 0.000 1.211 156 L CA 0.581 55.487 54.840 0.109 0.000 1.096 156 L CB -2.164 39.919 42.059 0.040 0.000 1.617 156 L HN 0.533 nan 8.230 nan 0.000 0.873 157 T N 0.239 114.700 114.554 -0.155 0.000 2.819 157 T HA 0.392 4.749 4.350 0.011 0.000 0.282 157 T C 1.498 176.299 174.700 0.168 0.000 1.013 157 T CA 0.387 62.422 62.100 -0.109 0.000 1.159 157 T CB 0.510 69.216 68.868 -0.269 0.000 1.007 157 T HN 2.223 nan 8.240 nan 0.000 0.514 158 G N 2.024 110.895 108.800 0.118 0.000 2.221 158 G HA2 -0.197 3.770 3.960 0.011 0.000 0.265 158 G HA3 -0.197 3.770 3.960 0.011 0.000 0.265 158 G C -0.391 174.367 174.900 -0.236 0.000 1.041 158 G CA -0.137 44.940 45.100 -0.040 0.000 0.807 158 G HN 0.864 nan 8.290 nan 0.000 0.502 159 W N -0.340 120.956 121.300 -0.007 0.000 3.259 159 W HA 0.501 5.168 4.660 0.011 0.000 0.331 159 W C -0.709 175.799 176.519 -0.017 0.000 1.144 159 W CA -1.047 56.280 57.345 -0.031 0.000 1.227 159 W CB 1.263 30.689 29.460 -0.057 0.000 1.371 159 W HN -0.016 nan 8.180 nan 0.000 0.491 160 D N 3.243 123.757 120.400 0.189 0.000 2.277 160 D HA 0.311 4.957 4.640 0.011 0.000 0.249 160 D C -0.035 176.335 176.300 0.118 0.000 1.134 160 D CA -0.003 54.066 54.000 0.116 0.000 0.863 160 D CB 1.332 42.168 40.800 0.061 0.000 1.143 160 D HN 0.213 nan 8.370 nan 0.000 0.458 161 I N 2.339 122.952 120.570 0.071 0.000 2.352 161 I HA 0.027 4.204 4.170 0.011 0.000 0.290 161 I C 1.393 177.521 176.117 0.018 0.000 1.036 161 I CA -0.172 61.141 61.300 0.022 0.000 1.336 161 I CB 1.264 39.259 38.000 -0.009 0.000 1.407 161 I HN 0.269 nan 8.210 nan 0.000 0.497 162 E N 3.191 123.398 120.200 0.010 0.000 2.099 162 E HA 0.047 4.404 4.350 0.011 0.000 0.191 162 E C -0.186 176.430 176.600 0.027 0.000 0.962 162 E CA 0.551 56.962 56.400 0.019 0.000 0.826 162 E CB 0.472 30.182 29.700 0.017 0.000 0.788 162 E HN 0.720 nan 8.360 nan 0.000 0.461 163 S N -1.145 114.575 115.700 0.032 0.000 2.560 163 S HA 0.308 4.784 4.470 0.011 0.000 0.283 163 S C -1.324 173.370 174.600 0.158 0.000 1.141 163 S CA -0.875 57.370 58.200 0.076 0.000 0.902 163 S CB -0.020 63.214 63.200 0.057 0.000 1.104 163 S HN 0.157 nan 8.310 nan 0.000 0.454 164 F N 3.826 123.772 119.950 -0.006 0.000 2.325 164 F HA 0.560 5.093 4.527 0.011 0.000 0.369 164 F C 0.494 176.324 175.800 0.051 0.000 1.095 164 F CA -0.268 57.744 58.000 0.021 0.000 1.082 164 F CB 0.927 39.942 39.000 0.025 0.000 1.289 164 F HN 1.010 nan 8.300 nan 0.000 0.462 165 T N 2.244 116.865 114.554 0.112 0.000 2.718 165 T HA 0.935 5.292 4.350 0.011 0.000 0.267 165 T C -0.698 173.909 174.700 -0.154 0.000 0.957 165 T CA -0.937 61.124 62.100 -0.066 0.000 1.025 165 T CB 1.892 70.752 68.868 -0.014 0.000 1.355 165 T HN 0.695 nan 8.240 nan 0.000 0.572 166 A N -0.051 122.650 122.820 -0.198 0.000 2.594 166 A HA 0.603 4.930 4.320 0.011 0.000 0.296 166 A C -1.015 176.431 177.584 -0.229 0.000 1.061 166 A CA -0.838 51.003 52.037 -0.327 0.000 0.689 166 A CB 1.300 19.804 19.000 -0.827 0.000 1.280 166 A HN 0.935 nan 8.150 nan 0.000 0.406 167 V N 3.928 123.730 119.914 -0.187 0.000 2.352 167 V HA 0.146 4.272 4.120 0.011 0.000 0.253 167 V C 1.918 177.929 176.094 -0.138 0.000 1.083 167 V CA 0.431 62.660 62.300 -0.118 0.000 0.993 167 V CB -0.194 31.590 31.823 -0.066 0.000 1.111 167 V HN 1.272 nan 8.190 nan 0.000 0.490 168 V N 2.545 122.387 119.914 -0.120 0.000 2.277 168 V HA -0.230 3.897 4.120 0.011 0.000 0.253 168 V C 1.178 177.221 176.094 -0.085 0.000 1.067 168 V CA 1.369 63.609 62.300 -0.100 0.000 1.047 168 V CB -0.757 31.024 31.823 -0.070 0.000 0.649 168 V HN 0.739 nan 8.190 nan 0.000 0.447 169 K N 2.976 123.329 120.400 -0.079 0.000 2.349 169 K HA 0.343 4.670 4.320 0.011 0.000 0.289 169 K C -2.163 174.381 176.600 -0.095 0.000 1.064 169 K CA -1.367 54.874 56.287 -0.078 0.000 0.947 169 K CB 0.627 33.083 32.500 -0.073 0.000 1.007 169 K HN 0.464 nan 8.250 nan 0.000 0.478 170 P HA 0.123 nan 4.420 nan 0.000 0.275 170 P C -1.070 176.131 177.300 -0.166 0.000 1.266 170 P CA -0.604 62.430 63.100 -0.110 0.000 0.793 170 P CB 0.716 32.369 31.700 -0.079 0.000 1.074 171 A N 1.378 124.058 122.820 -0.234 0.000 2.285 171 A HA 0.405 4.732 4.320 0.011 0.000 0.310 171 A C -0.447 176.814 177.584 -0.538 0.000 1.266 171 A CA -0.613 51.170 52.037 -0.423 0.000 0.832 171 A CB -0.315 18.349 19.000 -0.559 0.000 1.163 171 A HN 0.400 nan 8.150 nan 0.000 0.499 172 N N 2.412 120.865 118.700 -0.411 0.000 2.437 172 N HA 0.435 5.182 4.740 0.011 0.000 0.243 172 N C -0.863 174.450 175.510 -0.328 0.000 1.041 172 N CA 0.213 53.096 53.050 -0.278 0.000 0.940 172 N CB 0.179 38.581 38.487 -0.140 0.000 1.133 172 N HN 0.517 nan 8.380 nan 0.000 0.506 173 F N 0.546 120.463 119.950 -0.055 0.000 2.370 173 F HA 0.546 5.080 4.527 0.011 0.000 0.319 173 F C 1.081 176.858 175.800 -0.039 0.000 1.129 173 F CA -1.043 56.927 58.000 -0.050 0.000 1.109 173 F CB 0.785 39.752 39.000 -0.055 0.000 1.262 173 F HN 0.291 nan 8.300 nan 0.000 0.534 174 A N 2.354 125.289 122.820 0.191 0.000 2.267 174 A HA 0.645 4.972 4.320 0.011 0.000 0.315 174 A C -1.536 176.098 177.584 0.084 0.000 1.297 174 A CA -0.445 51.652 52.037 0.099 0.000 0.865 174 A CB 0.476 19.508 19.000 0.054 0.000 1.165 174 A HN 0.583 nan 8.150 nan 0.000 0.513 175 L N 2.341 123.595 121.223 0.051 0.000 2.401 175 L HA 0.450 4.797 4.340 0.011 0.000 0.263 175 L C -0.001 176.866 176.870 -0.006 0.000 1.004 175 L CA 0.210 55.051 54.840 0.001 0.000 0.881 175 L CB -0.138 41.893 42.059 -0.046 0.000 1.219 175 L HN 0.908 nan 8.230 nan 0.000 0.441 176 E N 2.834 123.030 120.200 -0.006 0.000 2.257 176 E HA -0.255 4.102 4.350 0.011 0.000 0.217 176 E C -0.496 176.102 176.600 -0.003 0.000 1.248 176 E CA 0.778 57.174 56.400 -0.008 0.000 0.691 176 E CB -1.122 28.570 29.700 -0.014 0.000 1.185 176 E HN 0.896 nan 8.360 nan 0.000 0.377 177 D N -0.404 119.997 120.400 0.001 0.000 2.708 177 D HA -0.210 4.437 4.640 0.011 0.000 0.236 177 D C -0.313 175.988 176.300 0.002 0.000 1.146 177 D CA 1.601 55.601 54.000 0.001 0.000 0.662 177 D CB -0.272 40.526 40.800 -0.002 0.000 1.059 177 D HN 0.408 nan 8.370 nan 0.000 0.428 178 R N -0.165 120.339 120.500 0.007 0.000 2.937 178 R HA 0.238 4.585 4.340 0.011 0.000 0.273 178 R C -1.257 175.055 176.300 0.021 0.000 1.176 178 R CA -0.916 55.189 56.100 0.009 0.000 1.132 178 R CB 0.745 31.047 30.300 0.004 0.000 1.270 178 R HN 0.102 nan 8.270 nan 0.000 0.425 179 L N 0.799 122.036 121.223 0.023 0.000 2.416 179 L HA 0.462 4.809 4.340 0.011 0.000 0.272 179 L C -0.206 176.694 176.870 0.049 0.000 1.161 179 L CA 0.459 55.324 54.840 0.041 0.000 0.845 179 L CB 0.530 42.602 42.059 0.022 0.000 1.119 179 L HN 0.538 nan 8.230 nan 0.000 0.464 180 E N 1.679 121.936 120.200 0.096 0.000 2.243 180 E HA 0.608 4.965 4.350 0.011 0.000 0.260 180 E C -0.973 175.698 176.600 0.118 0.000 0.985 180 E CA -0.969 55.491 56.400 0.099 0.000 0.858 180 E CB 1.761 31.522 29.700 0.101 0.000 1.210 180 E HN 0.709 nan 8.360 nan 0.000 0.411 181 S N 0.819 116.569 115.700 0.085 0.000 2.647 181 S HA 0.257 4.733 4.470 0.011 0.000 0.300 181 S C -1.232 173.402 174.600 0.057 0.000 1.129 181 S CA -0.745 57.481 58.200 0.044 0.000 1.029 181 S CB 0.633 63.835 63.200 0.003 0.000 1.007 181 S HN 0.390 nan 8.310 nan 0.000 0.484 182 K N 5.544 125.978 120.400 0.057 0.000 2.270 182 K HA 0.584 4.910 4.320 0.011 0.000 0.255 182 K C -1.383 175.199 176.600 -0.030 0.000 0.936 182 K CA -0.655 55.663 56.287 0.051 0.000 0.809 182 K CB 0.963 33.581 32.500 0.197 0.000 1.131 182 K HN 0.633 nan 8.250 nan 0.000 0.427 183 L N 2.098 123.321 121.223 0.001 0.000 2.330 183 L HA 0.339 4.686 4.340 0.011 0.000 0.271 183 L C -0.678 176.250 176.870 0.097 0.000 1.013 183 L CA -0.936 53.909 54.840 0.008 0.000 0.816 183 L CB 1.886 43.975 42.059 0.049 0.000 1.287 183 L HN 0.698 nan 8.230 nan 0.000 0.435 184 D N 0.856 121.293 120.400 0.061 0.000 2.461 184 D HA 0.242 4.889 4.640 0.011 0.000 0.240 184 D C -1.307 175.095 176.300 0.171 0.000 1.094 184 D CA -0.171 53.995 54.000 0.277 0.000 0.868 184 D CB 0.488 41.411 40.800 0.205 0.000 1.062 184 D HN 0.104 nan 8.370 nan 0.000 0.530 185 Y N 2.093 122.571 120.300 0.297 0.000 2.350 185 Y HA 0.308 4.865 4.550 0.011 0.000 0.340 185 Y C 0.556 176.672 175.900 0.360 0.000 1.006 185 Y CA -0.332 57.935 58.100 0.279 0.000 1.166 185 Y CB 1.273 39.922 38.460 0.315 0.000 1.168 185 Y HN 0.191 nan 8.280 nan 0.000 0.502 186 Q N 3.676 123.729 119.800 0.422 0.000 2.325 186 Q HA 0.366 4.712 4.340 0.011 0.000 0.262 186 Q C -1.412 174.755 176.000 0.280 0.000 0.968 186 Q CA -1.052 54.883 55.803 0.221 0.000 0.877 186 Q CB 2.000 30.802 28.738 0.106 0.000 1.253 186 Q HN 0.448 nan 8.270 nan 0.000 0.448 187 L N 3.828 125.030 121.223 -0.034 0.000 2.277 187 L HA 0.339 4.685 4.340 0.011 0.000 0.284 187 L C -0.836 175.891 176.870 -0.238 0.000 1.028 187 L CA -0.128 54.591 54.840 -0.202 0.000 0.835 187 L CB 0.729 42.489 42.059 -0.499 0.000 1.215 187 L HN 0.451 nan 8.230 nan 0.000 0.425 188 R N 6.702 127.127 120.500 -0.126 0.000 2.202 188 R HA 0.559 4.906 4.340 0.011 0.000 0.334 188 R C -0.712 175.525 176.300 -0.104 0.000 1.036 188 R CA -0.372 55.658 56.100 -0.117 0.000 0.878 188 R CB 0.840 31.110 30.300 -0.049 0.000 1.067 188 R HN 0.788 nan 8.270 nan 0.000 0.457 189 I N -1.008 119.492 120.570 -0.117 0.000 2.730 189 I HA 0.517 4.694 4.170 0.011 0.000 0.298 189 I C -0.106 176.103 176.117 0.152 0.000 1.089 189 I CA -0.895 60.398 61.300 -0.013 0.000 1.041 189 I CB 2.415 40.332 38.000 -0.138 0.000 1.235 189 I HN 0.379 nan 8.210 nan 0.000 0.423 190 S N 4.441 120.278 115.700 0.229 0.000 2.537 190 S HA 0.591 5.067 4.470 0.011 0.000 0.301 190 S C -0.347 174.381 174.600 0.214 0.000 1.092 190 S CA -0.851 57.476 58.200 0.212 0.000 1.048 190 S CB 1.981 65.244 63.200 0.106 0.000 1.053 190 S HN 0.906 nan 8.310 nan 0.000 0.501 191 R N 1.103 121.532 120.500 -0.119 0.000 2.582 191 R HA 0.209 4.556 4.340 0.011 0.000 0.271 191 R C -0.184 175.887 176.300 -0.381 0.000 1.078 191 R CA -0.190 55.480 56.100 -0.716 0.000 1.127 191 R CB 0.370 30.021 30.300 -1.080 0.000 1.038 191 R HN 0.798 nan 8.270 nan 0.000 0.500 192 Q N 3.851 123.339 119.800 -0.521 0.000 3.006 192 Q HA 0.060 4.406 4.340 0.011 0.000 0.260 192 Q C -1.142 174.569 176.000 -0.481 0.000 1.356 192 Q CA -0.373 55.203 55.803 -0.378 0.000 1.070 192 Q CB 0.083 28.652 28.738 -0.282 0.000 1.507 192 Q HN 0.439 nan 8.270 nan 0.000 0.568 193 Y N -0.768 119.222 120.300 -0.517 0.000 2.620 193 Y HA 0.192 4.749 4.550 0.011 0.000 0.330 193 Y C 0.192 176.021 175.900 -0.119 0.000 1.186 193 Y CA -0.254 57.470 58.100 -0.626 0.000 1.467 193 Y CB 0.205 38.275 38.460 -0.651 0.000 1.262 193 Y HN 0.479 nan 8.280 nan 0.000 0.550 194 F N 0.876 120.632 119.950 -0.324 0.000 1.765 194 F HA -0.148 4.385 4.527 0.012 0.000 0.251 194 F C 1.731 177.527 175.800 -0.007 0.000 1.269 194 F CA 0.952 58.827 58.000 -0.208 0.000 1.236 194 F CB -0.965 37.837 39.000 -0.330 0.000 2.076 194 F HN 0.395 nan 8.300 nan 0.000 0.106 195 S N 0.767 116.634 115.700 0.278 0.000 2.528 195 S HA -0.175 4.302 4.470 0.011 0.000 0.244 195 S C 1.381 176.079 174.600 0.163 0.000 0.982 195 S CA 1.505 59.815 58.200 0.184 0.000 0.953 195 S CB -0.983 62.385 63.200 0.280 0.000 0.754 195 S HN 0.556 nan 8.310 nan 0.000 0.529 196 Y N 0.873 121.094 120.300 -0.131 0.000 2.561 196 Y HA 0.336 4.893 4.550 0.011 0.000 0.291 196 Y C 1.803 177.626 175.900 -0.130 0.000 1.141 196 Y CA -0.809 57.214 58.100 -0.127 0.000 1.303 196 Y CB -0.502 37.838 38.460 -0.199 0.000 1.015 196 Y HN 0.329 nan 8.280 nan 0.000 0.547 197 I N -0.021 120.517 120.570 -0.053 0.000 2.368 197 I HA -0.065 4.112 4.170 0.011 0.000 0.238 197 I C -0.618 175.388 176.117 -0.185 0.000 1.076 197 I CA 0.294 61.520 61.300 -0.122 0.000 1.397 197 I CB -1.075 36.822 38.000 -0.172 0.000 1.141 197 I HN -0.061 nan 8.210 nan 0.000 0.430 198 P HA -0.066 nan 4.420 nan 0.000 0.225 198 P C 0.664 177.910 177.300 -0.091 0.000 1.148 198 P CA 1.370 64.373 63.100 -0.162 0.000 0.779 198 P CB -0.006 31.596 31.700 -0.163 0.000 0.780 199 N N -2.215 116.439 118.700 -0.078 0.000 2.273 199 N HA 0.141 4.888 4.740 0.011 0.000 0.192 199 N C 0.869 176.401 175.510 0.036 0.000 1.132 199 N CA 0.301 53.344 53.050 -0.011 0.000 0.887 199 N CB 0.877 39.350 38.487 -0.024 0.000 1.048 199 N HN 0.094 nan 8.380 nan 0.000 0.490 200 I N 0.183 120.717 120.570 -0.060 0.000 3.680 200 I HA 0.093 4.270 4.170 0.011 0.000 0.261 200 I C 1.813 177.788 176.117 -0.237 0.000 1.121 200 I CA 0.050 61.302 61.300 -0.081 0.000 1.429 200 I CB -0.512 37.447 38.000 -0.069 0.000 1.719 200 I HN -0.207 nan 8.210 nan 0.000 0.413 201 I N 1.724 122.205 120.570 -0.149 0.000 2.113 201 I HA -0.240 3.936 4.170 0.011 0.000 0.238 201 I C 2.730 178.663 176.117 -0.307 0.000 1.070 201 I CA 1.678 62.889 61.300 -0.148 0.000 1.332 201 I CB -1.032 36.969 38.000 0.000 0.000 1.044 201 I HN 0.160 nan 8.210 nan 0.000 0.402 202 L N 0.460 121.468 121.223 -0.357 0.000 1.955 202 L HA -0.176 4.171 4.340 0.011 0.000 0.213 202 L C 0.066 176.436 176.870 -0.832 0.000 1.072 202 L CA 2.127 56.583 54.840 -0.640 0.000 0.755 202 L CB -2.306 39.385 42.059 -0.613 0.000 0.888 202 L HN 0.141 nan 8.230 nan 0.000 0.432 203 P HA -0.235 nan 4.420 nan 0.000 0.216 203 P C 1.911 178.801 177.300 -0.683 0.000 1.154 203 P CA 1.680 64.505 63.100 -0.460 0.000 0.865 203 P CB -0.078 31.476 31.700 -0.245 0.000 0.789 204 M N -1.627 117.442 119.600 -0.884 0.000 2.149 204 M HA -0.163 4.324 4.480 0.011 0.000 0.261 204 M C 1.960 177.947 176.300 -0.520 0.000 1.064 204 M CA 1.745 56.571 55.300 -0.791 0.000 1.102 204 M CB -0.592 31.641 32.600 -0.611 0.000 1.369 204 M HN -0.045 nan 8.290 nan 0.000 0.408 205 L N -1.167 119.706 121.223 -0.582 0.000 2.023 205 L HA -0.198 4.149 4.340 0.011 0.000 0.205 205 L C 2.252 178.553 176.870 -0.948 0.000 1.073 205 L CA 1.356 55.732 54.840 -0.773 0.000 0.745 205 L CB -0.684 40.974 42.059 -0.667 0.000 0.900 205 L HN 0.261 nan 8.230 nan 0.000 0.435 206 F N 0.760 120.347 119.950 -0.606 0.000 2.063 206 F HA -0.360 4.174 4.527 0.011 0.000 0.298 206 F C 2.578 178.160 175.800 -0.362 0.000 1.109 206 F CA 1.496 59.262 58.000 -0.390 0.000 1.212 206 F CB -0.499 38.390 39.000 -0.185 0.000 0.973 206 F HN 0.141 nan 8.300 nan 0.000 0.480 207 I N -0.802 119.699 120.570 -0.116 0.000 2.264 207 I HA -0.272 3.905 4.170 0.011 0.000 0.248 207 I C 2.274 178.239 176.117 -0.253 0.000 1.111 207 I CA 1.425 62.662 61.300 -0.105 0.000 1.382 207 I CB -0.745 37.247 38.000 -0.013 0.000 1.060 207 I HN 0.160 nan 8.210 nan 0.000 0.418 208 L N 0.303 121.233 121.223 -0.488 0.000 2.141 208 L HA -0.086 4.260 4.340 0.011 0.000 0.209 208 L C 2.127 178.386 176.870 -1.020 0.000 1.094 208 L CA 1.770 56.111 54.840 -0.832 0.000 0.763 208 L CB -0.583 40.893 42.059 -0.972 0.000 0.908 208 L HN 0.123 nan 8.230 nan 0.000 0.437 209 F N 0.028 119.599 119.950 -0.632 0.000 2.053 209 F HA -0.059 4.474 4.527 0.010 0.000 0.292 209 F C 2.421 178.046 175.800 -0.292 0.000 1.125 209 F CA 1.061 58.792 58.000 -0.448 0.000 1.193 209 F CB -1.303 37.662 39.000 -0.059 0.000 0.996 209 F HN -0.039 nan 8.300 nan 0.000 0.470 210 I N 0.251 120.813 120.570 -0.013 0.000 2.181 210 I HA -0.433 3.744 4.170 0.011 0.000 0.247 210 I C 2.715 178.760 176.117 -0.120 0.000 1.081 210 I CA 1.795 63.062 61.300 -0.055 0.000 1.340 210 I CB -0.966 37.002 38.000 -0.053 0.000 1.036 210 I HN 0.269 nan 8.210 nan 0.000 0.417 211 S N 2.011 117.551 115.700 -0.267 0.000 2.378 211 S HA -0.242 4.234 4.470 0.011 0.000 0.229 211 S C 1.381 175.840 174.600 -0.235 0.000 1.052 211 S CA 2.157 60.150 58.200 -0.346 0.000 1.084 211 S CB -0.664 62.054 63.200 -0.803 0.000 0.950 211 S HN 0.665 nan 8.310 nan 0.000 0.440 212 W N 0.872 121.976 121.300 -0.327 0.000 3.151 212 W HA 0.612 5.278 4.660 0.010 0.000 0.424 212 W C 1.306 177.581 176.519 -0.407 0.000 1.012 212 W CA -0.587 56.386 57.345 -0.621 0.000 2.018 212 W CB -1.601 27.509 29.460 -0.583 0.000 1.087 212 W HN 0.081 nan 8.180 nan 0.000 0.740 213 T N 1.102 115.696 114.554 0.067 0.000 3.072 213 T HA 0.061 4.418 4.350 0.011 0.000 0.266 213 T C 1.780 176.581 174.700 0.169 0.000 1.127 213 T CA 1.617 63.765 62.100 0.079 0.000 1.107 213 T CB -0.087 68.775 68.868 -0.011 0.000 0.910 213 T HN 0.305 nan 8.240 nan 0.000 0.513 214 A N -0.539 122.296 122.820 0.025 0.000 2.276 214 A HA 0.337 4.664 4.320 0.011 0.000 0.212 214 A C 1.463 179.194 177.584 0.245 0.000 1.230 214 A CA -0.006 52.086 52.037 0.091 0.000 0.844 214 A CB -0.812 18.202 19.000 0.023 0.000 0.860 214 A HN 0.659 nan 8.150 nan 0.000 0.486 215 F N -2.036 118.073 119.950 0.265 0.000 2.473 215 F HA -0.038 4.494 4.527 0.010 0.000 0.294 215 F C 1.497 177.253 175.800 -0.074 0.000 1.103 215 F CA -0.187 57.817 58.000 0.007 0.000 1.442 215 F CB 0.105 38.987 39.000 -0.196 0.000 1.097 215 F HN 0.458 nan 8.300 nan 0.000 0.547 216 W N 1.096 122.484 121.300 0.146 0.000 3.364 216 W HA 0.245 4.910 4.660 0.009 0.000 0.397 216 W C 0.490 177.043 176.519 0.057 0.000 1.107 216 W CA 0.057 57.445 57.345 0.073 0.000 1.892 216 W CB -0.014 29.474 29.460 0.047 0.000 1.027 216 W HN -0.186 nan 8.180 nan 0.000 0.761 217 S N -0.821 115.021 115.700 0.237 0.000 2.599 217 S HA 0.498 4.974 4.470 0.011 0.000 0.287 217 S C 0.658 175.334 174.600 0.127 0.000 1.105 217 S CA -0.275 58.023 58.200 0.163 0.000 0.899 217 S CB 1.975 65.263 63.200 0.147 0.000 1.100 217 S HN -0.043 nan 8.310 nan 0.000 0.482 218 T N 1.058 115.679 114.554 0.111 0.000 2.964 218 T HA 0.169 4.526 4.350 0.011 0.000 0.249 218 T C 0.569 175.357 174.700 0.148 0.000 1.000 218 T CA 0.261 62.426 62.100 0.107 0.000 0.992 218 T CB -0.088 68.824 68.868 0.074 0.000 1.087 218 T HN 0.749 nan 8.240 nan 0.000 0.489 219 S N 1.777 117.558 115.700 0.136 0.000 2.510 219 S HA 0.198 4.675 4.470 0.011 0.000 0.279 219 S C 0.642 175.357 174.600 0.192 0.000 1.284 219 S CA -0.643 57.649 58.200 0.154 0.000 1.059 219 S CB 0.494 63.755 63.200 0.101 0.000 0.901 219 S HN 0.278 nan 8.310 nan 0.000 0.491 220 Y N 2.567 122.905 120.300 0.063 0.000 2.184 220 Y HA -0.025 4.530 4.550 0.007 0.000 0.290 220 Y C 2.406 178.288 175.900 -0.029 0.000 1.129 220 Y CA 1.838 59.917 58.100 -0.035 0.000 1.144 220 Y CB -0.404 37.885 38.460 -0.284 0.000 0.995 220 Y HN 0.804 nan 8.280 nan 0.000 0.513 221 E N 0.561 120.796 120.200 0.058 0.000 2.114 221 E HA -0.223 4.134 4.350 0.011 0.000 0.199 221 E C 1.952 178.518 176.600 -0.057 0.000 1.008 221 E CA 1.547 57.935 56.400 -0.020 0.000 0.810 221 E CB -0.450 29.271 29.700 0.036 0.000 0.739 221 E HN 0.489 nan 8.360 nan 0.000 0.456 222 A N -0.230 122.581 122.820 -0.016 0.000 2.275 222 A HA 0.078 4.405 4.320 0.011 0.000 0.212 222 A C 1.588 179.155 177.584 -0.028 0.000 1.201 222 A CA 0.220 52.248 52.037 -0.015 0.000 0.843 222 A CB -0.026 18.983 19.000 0.016 0.000 0.873 222 A HN 0.095 nan 8.150 nan 0.000 0.492 223 N N -0.330 118.337 118.700 -0.054 0.000 2.405 223 N HA -0.039 4.708 4.740 0.011 0.000 0.175 223 N C 1.736 177.169 175.510 -0.128 0.000 1.051 223 N CA 1.498 54.518 53.050 -0.050 0.000 0.899 223 N CB 0.303 38.804 38.487 0.022 0.000 1.000 223 N HN 0.443 nan 8.380 nan 0.000 0.451 224 V N -2.716 117.048 119.914 -0.249 0.000 2.492 224 V HA 0.065 4.192 4.120 0.011 0.000 0.241 224 V C 1.814 177.835 176.094 -0.122 0.000 1.041 224 V CA 1.247 63.405 62.300 -0.237 0.000 1.057 224 V CB -1.150 30.431 31.823 -0.402 0.000 0.711 224 V HN -0.021 nan 8.190 nan 0.000 0.468 225 T N 1.222 115.711 114.554 -0.108 0.000 2.969 225 T HA -0.056 4.300 4.350 0.011 0.000 0.271 225 T C 1.547 176.225 174.700 -0.037 0.000 1.127 225 T CA 1.842 63.908 62.100 -0.056 0.000 1.102 225 T CB -0.296 68.547 68.868 -0.042 0.000 0.855 225 T HN 0.316 nan 8.240 nan 0.000 0.536 226 L N -0.040 121.157 121.223 -0.044 0.000 2.370 226 L HA 0.142 4.489 4.340 0.011 0.000 0.191 226 L C 2.463 179.322 176.870 -0.018 0.000 1.203 226 L CA 0.866 55.689 54.840 -0.028 0.000 0.825 226 L CB -0.822 41.221 42.059 -0.027 0.000 1.048 226 L HN 0.054 nan 8.230 nan 0.000 0.487 227 V N -0.113 119.787 119.914 -0.023 0.000 2.469 227 V HA -0.230 3.897 4.120 0.011 0.000 0.251 227 V C 2.511 178.657 176.094 0.086 0.000 1.064 227 V CA 1.168 63.470 62.300 0.003 0.000 1.066 227 V CB -0.311 31.521 31.823 0.014 0.000 0.667 227 V HN 0.239 nan 8.190 nan 0.000 0.461 228 V N -0.783 119.158 119.914 0.045 0.000 2.302 228 V HA -0.167 3.959 4.120 0.011 0.000 0.243 228 V C 2.534 178.661 176.094 0.053 0.000 1.036 228 V CA 2.070 64.405 62.300 0.058 0.000 1.020 228 V CB -0.320 31.511 31.823 0.014 0.000 0.657 228 V HN 0.533 nan 8.190 nan 0.000 0.453 229 S N 0.339 116.056 115.700 0.029 0.000 2.420 229 S HA -0.217 4.260 4.470 0.011 0.000 0.237 229 S C 2.079 176.709 174.600 0.050 0.000 1.023 229 S CA 2.036 60.252 58.200 0.026 0.000 0.991 229 S CB -0.362 62.844 63.200 0.010 0.000 0.792 229 S HN 0.895 nan 8.310 nan 0.000 0.488 230 T N 0.265 114.872 114.554 0.089 0.000 2.896 230 T HA 0.073 4.429 4.350 0.011 0.000 0.263 230 T C 1.709 176.506 174.700 0.161 0.000 1.050 230 T CA 0.666 62.856 62.100 0.150 0.000 1.140 230 T CB -0.491 68.475 68.868 0.162 0.000 0.877 230 T HN 0.243 nan 8.240 nan 0.000 0.457 231 L N 0.996 122.300 121.223 0.135 0.000 2.127 231 L HA 0.115 4.461 4.340 0.011 0.000 0.211 231 L C 2.203 178.962 176.870 -0.185 0.000 1.089 231 L CA 1.220 55.883 54.840 -0.295 0.000 0.757 231 L CB -0.778 41.214 42.059 -0.112 0.000 0.899 231 L HN 0.314 nan 8.230 nan 0.000 0.434 232 I N -0.674 119.872 120.570 -0.041 0.000 2.113 232 I HA -0.330 3.846 4.170 0.011 0.000 0.238 232 I C 2.596 178.708 176.117 -0.008 0.000 1.070 232 I CA 1.286 62.575 61.300 -0.018 0.000 1.332 232 I CB -0.621 37.379 38.000 0.000 0.000 1.044 232 I HN 0.367 nan 8.210 nan 0.000 0.402 233 A N -0.036 122.802 122.820 0.031 0.000 1.927 233 A HA -0.368 3.959 4.320 0.011 0.000 0.220 233 A C 2.112 179.804 177.584 0.181 0.000 1.185 233 A CA 2.494 54.590 52.037 0.098 0.000 0.639 233 A CB -1.211 17.884 19.000 0.157 0.000 0.820 233 A HN 0.571 nan 8.150 nan 0.000 0.451 234 H N -0.290 118.746 119.070 -0.057 0.000 2.319 234 H HA -0.073 4.490 4.556 0.011 0.000 0.299 234 H C 1.776 177.042 175.328 -0.103 0.000 1.092 234 H CA 2.119 58.070 56.048 -0.162 0.000 1.302 234 H CB -0.250 29.136 29.762 -0.627 0.000 1.373 234 H HN 0.480 nan 8.280 nan 0.000 0.497 235 I N 0.060 120.598 120.570 -0.054 0.000 2.208 235 I HA -0.297 3.880 4.170 0.011 0.000 0.245 235 I C 2.723 178.809 176.117 -0.050 0.000 1.097 235 I CA 1.046 62.347 61.300 0.003 0.000 1.363 235 I CB -0.508 37.519 38.000 0.045 0.000 1.051 235 I HN 0.398 nan 8.210 nan 0.000 0.413 236 A N 0.690 123.455 122.820 -0.090 0.000 1.948 236 A HA -0.216 4.111 4.320 0.011 0.000 0.220 236 A C 2.083 179.463 177.584 -0.340 0.000 1.177 236 A CA 1.765 53.671 52.037 -0.218 0.000 0.636 236 A CB -0.933 17.894 19.000 -0.288 0.000 0.815 236 A HN 0.379 nan 8.150 nan 0.000 0.449 237 F N -0.585 119.251 119.950 -0.190 0.000 2.187 237 F HA -0.028 4.506 4.527 0.011 0.000 0.295 237 F C 2.187 177.852 175.800 -0.226 0.000 1.091 237 F CA 1.236 59.101 58.000 -0.225 0.000 1.308 237 F CB -0.568 38.257 39.000 -0.292 0.000 1.030 237 F HN 0.310 nan 8.300 nan 0.000 0.487 238 N N 0.891 119.534 118.700 -0.095 0.000 2.137 238 N HA -0.209 4.538 4.740 0.011 0.000 0.190 238 N C 1.710 177.206 175.510 -0.024 0.000 1.017 238 N CA 1.473 54.500 53.050 -0.037 0.000 0.859 238 N CB -0.289 38.264 38.487 0.110 0.000 1.002 238 N HN 0.254 nan 8.380 nan 0.000 0.428 239 I N -0.573 119.969 120.570 -0.047 0.000 2.406 239 I HA -0.135 4.042 4.170 0.011 0.000 0.249 239 I C 1.921 177.984 176.117 -0.090 0.000 1.122 239 I CA 0.306 61.568 61.300 -0.063 0.000 1.431 239 I CB -0.071 37.890 38.000 -0.065 0.000 1.087 239 I HN 0.237 nan 8.210 nan 0.000 0.424 240 L N -0.078 121.073 121.223 -0.120 0.000 2.079 240 L HA -0.179 4.168 4.340 0.011 0.000 0.210 240 L C 2.209 179.021 176.870 -0.096 0.000 1.081 240 L CA 1.785 56.547 54.840 -0.130 0.000 0.752 240 L CB -0.254 41.692 42.059 -0.189 0.000 0.896 240 L HN -0.006 nan 8.230 nan 0.000 0.433 241 V N -0.879 118.992 119.914 -0.070 0.000 2.535 241 V HA -0.152 3.974 4.120 0.011 0.000 0.246 241 V C 2.382 178.404 176.094 -0.122 0.000 1.045 241 V CA 1.444 63.705 62.300 -0.065 0.000 1.058 241 V CB -0.287 31.533 31.823 -0.006 0.000 0.689 241 V HN 0.520 nan 8.190 nan 0.000 0.461 242 E N -0.428 119.708 120.200 -0.106 0.000 2.409 242 E HA -0.185 4.171 4.350 0.011 0.000 0.198 242 E C 2.042 178.554 176.600 -0.147 0.000 1.024 242 E CA 1.323 57.644 56.400 -0.131 0.000 0.861 242 E CB 0.136 29.783 29.700 -0.088 0.000 0.788 242 E HN 0.535 nan 8.360 nan 0.000 0.521 243 T N 0.196 114.675 114.554 -0.125 0.000 2.901 243 T HA 0.036 4.392 4.350 0.011 0.000 0.252 243 T C 1.119 175.752 174.700 -0.113 0.000 1.035 243 T CA 0.295 62.331 62.100 -0.108 0.000 1.142 243 T CB 0.029 68.845 68.868 -0.086 0.000 0.869 243 T HN 0.124 nan 8.240 nan 0.000 0.442 244 N N 1.729 120.362 118.700 -0.112 0.000 2.652 244 N HA 0.203 4.949 4.740 0.011 0.000 0.259 244 N C -1.234 174.165 175.510 -0.185 0.000 1.240 244 N CA 0.141 53.139 53.050 -0.086 0.000 0.951 244 N CB 0.160 38.638 38.487 -0.015 0.000 1.281 244 N HN 0.168 nan 8.380 nan 0.000 0.507 245 L N 0.824 121.876 121.223 -0.285 0.000 2.549 245 L HA 0.422 4.769 4.340 0.011 0.000 0.259 245 L C -2.357 174.263 176.870 -0.417 0.000 0.934 245 L CA -1.666 52.866 54.840 -0.513 0.000 0.865 245 L CB 2.559 44.211 42.059 -0.678 0.000 1.352 245 L HN -0.032 nan 8.230 nan 0.000 0.410 246 P HA 0.251 nan 4.420 nan 0.000 0.276 246 P C -1.066 176.077 177.300 -0.261 0.000 1.261 246 P CA -0.595 62.340 63.100 -0.274 0.000 0.800 246 P CB 0.663 32.263 31.700 -0.167 0.000 1.066 247 K N 1.098 121.406 120.400 -0.153 0.000 2.155 247 K HA 0.126 4.453 4.320 0.011 0.000 0.240 247 K C 0.376 176.904 176.600 -0.120 0.000 1.193 247 K CA 0.141 56.345 56.287 -0.138 0.000 1.104 247 K CB -1.388 31.059 32.500 -0.088 0.000 1.558 247 K HN 0.535 nan 8.250 nan 0.000 0.313 248 T N -0.159 114.260 114.554 -0.224 0.000 2.923 248 T HA 0.030 4.387 4.350 0.011 0.000 0.304 248 T C -1.091 173.491 174.700 -0.197 0.000 1.044 248 T CA -0.834 61.066 62.100 -0.333 0.000 1.141 248 T CB 0.500 68.815 68.868 -0.923 0.000 1.023 248 T HN 0.265 nan 8.240 nan 0.000 0.533 249 P HA 0.163 nan 4.420 nan 0.000 0.255 249 P C -0.374 177.029 177.300 0.172 0.000 1.248 249 P CA 0.051 63.215 63.100 0.107 0.000 0.807 249 P CB -0.211 31.590 31.700 0.169 0.000 1.150 250 Y N -2.051 118.263 120.300 0.024 0.000 2.805 250 Y HA 0.781 5.338 4.550 0.011 0.000 0.321 250 Y C -0.177 175.749 175.900 0.042 0.000 1.203 250 Y CA -2.555 55.562 58.100 0.029 0.000 1.165 250 Y CB 0.068 38.544 38.460 0.027 0.000 1.371 250 Y HN -0.351 nan 8.280 nan 0.000 0.564 251 M N 2.248 121.936 119.600 0.147 0.000 2.205 251 M HA 0.431 4.917 4.480 0.011 0.000 0.344 251 M C -0.686 175.744 176.300 0.217 0.000 1.085 251 M CA -0.270 55.094 55.300 0.108 0.000 1.001 251 M CB 1.268 33.986 32.600 0.197 0.000 1.626 251 M HN 0.866 nan 8.290 nan 0.000 0.442 252 T N 2.490 117.132 114.554 0.147 0.000 2.802 252 T HA 0.052 4.409 4.350 0.011 0.000 0.305 252 T C 0.557 175.655 174.700 0.664 0.000 1.053 252 T CA -0.199 62.098 62.100 0.328 0.000 1.058 252 T CB 0.350 69.330 68.868 0.187 0.000 0.988 252 T HN 0.708 nan 8.240 nan 0.000 0.539 253 Y N 1.517 122.240 120.300 0.706 0.000 2.243 253 Y HA -0.048 4.509 4.550 0.012 0.000 0.293 253 Y C 2.643 178.792 175.900 0.415 0.000 1.124 253 Y CA 1.893 60.463 58.100 0.784 0.000 1.159 253 Y CB -0.912 38.079 38.460 0.885 0.000 1.008 253 Y HN 0.770 nan 8.280 nan 0.000 0.527 254 T N -1.973 112.818 114.554 0.395 0.000 3.055 254 T HA 0.056 4.412 4.350 0.011 0.000 0.265 254 T C 2.020 176.807 174.700 0.144 0.000 1.111 254 T CA 0.746 62.966 62.100 0.201 0.000 1.118 254 T CB -0.661 68.429 68.868 0.370 0.000 0.909 254 T HN 0.442 nan 8.240 nan 0.000 0.501 255 G N 1.010 109.916 108.800 0.177 0.000 2.464 255 G HA2 0.237 4.204 3.960 0.011 0.000 0.217 255 G HA3 0.237 4.204 3.960 0.011 0.000 0.217 255 G C 1.643 176.633 174.900 0.151 0.000 1.138 255 G CA 0.492 45.667 45.100 0.126 0.000 0.793 255 G HN 0.608 nan 8.290 nan 0.000 0.539 256 A N 1.768 124.665 122.820 0.128 0.000 1.821 256 A HA 0.043 4.370 4.320 0.011 0.000 0.215 256 A C 2.379 179.988 177.584 0.041 0.000 1.214 256 A CA 1.489 53.570 52.037 0.074 0.000 0.608 256 A CB -0.693 18.244 19.000 -0.105 0.000 0.862 256 A HN 0.726 nan 8.150 nan 0.000 0.448 257 I N -2.201 118.273 120.570 -0.161 0.000 2.700 257 I HA -0.115 4.062 4.170 0.011 0.000 0.261 257 I C 1.985 178.118 176.117 0.027 0.000 1.219 257 I CA 1.494 62.701 61.300 -0.155 0.000 1.463 257 I CB -0.120 37.683 38.000 -0.328 0.000 1.092 257 I HN 0.347 nan 8.210 nan 0.000 0.452 258 I N -0.187 120.453 120.570 0.117 0.000 2.617 258 I HA -0.152 4.024 4.170 0.011 0.000 0.256 258 I C 2.018 178.414 176.117 0.465 0.000 1.167 258 I CA 0.906 62.353 61.300 0.245 0.000 1.469 258 I CB 0.093 38.202 38.000 0.182 0.000 1.098 258 I HN 0.391 nan 8.210 nan 0.000 0.436 259 F N -0.014 120.072 119.950 0.227 0.000 2.582 259 F HA 0.048 4.582 4.527 0.012 0.000 0.290 259 F C 2.111 178.035 175.800 0.206 0.000 1.115 259 F CA 0.571 58.731 58.000 0.266 0.000 1.445 259 F CB -0.024 39.037 39.000 0.101 0.000 1.126 259 F HN -0.119 nan 8.300 nan 0.000 0.574 260 M N 0.144 119.808 119.600 0.108 0.000 2.159 260 M HA -0.181 4.305 4.480 0.011 0.000 0.263 260 M C 1.835 178.102 176.300 -0.054 0.000 1.063 260 M CA 1.547 56.832 55.300 -0.025 0.000 1.110 260 M CB -0.321 32.239 32.600 -0.067 0.000 1.374 260 M HN 0.165 nan 8.290 nan 0.000 0.411 261 I N -0.032 120.526 120.570 -0.021 0.000 2.179 261 I HA -0.303 3.874 4.170 0.011 0.000 0.242 261 I C 2.152 178.227 176.117 -0.070 0.000 1.088 261 I CA 1.602 62.849 61.300 -0.089 0.000 1.357 261 I CB -1.827 36.054 38.000 -0.198 0.000 1.051 261 I HN 0.295 nan 8.210 nan 0.000 0.409 262 Y N 0.380 120.546 120.300 -0.223 0.000 2.181 262 Y HA -0.286 4.271 4.550 0.011 0.000 0.284 262 Y C 2.412 178.293 175.900 -0.032 0.000 1.179 262 Y CA 1.150 59.116 58.100 -0.224 0.000 1.179 262 Y CB -0.425 37.870 38.460 -0.274 0.000 0.973 262 Y HN 0.089 nan 8.280 nan 0.000 0.519 263 L N -1.622 119.674 121.223 0.121 0.000 1.994 263 L HA -0.220 4.127 4.340 0.011 0.000 0.208 263 L C 1.961 179.037 176.870 0.343 0.000 1.071 263 L CA 1.623 56.601 54.840 0.230 0.000 0.745 263 L CB -1.631 40.557 42.059 0.214 0.000 0.892 263 L HN 0.140 nan 8.230 nan 0.000 0.431 264 F N -1.974 118.000 119.950 0.040 0.000 2.664 264 F HA -0.181 4.353 4.527 0.011 0.000 0.297 264 F C 1.952 177.727 175.800 -0.043 0.000 1.164 264 F CA 0.529 58.489 58.000 -0.067 0.000 1.472 264 F CB -0.883 38.085 39.000 -0.054 0.000 1.108 264 F HN 0.110 nan 8.300 nan 0.000 0.596 265 Y N -3.189 117.174 120.300 0.106 0.000 2.522 265 Y HA 0.012 4.569 4.550 0.011 0.000 0.277 265 Y C 2.126 178.140 175.900 0.190 0.000 1.104 265 Y CA 0.117 58.264 58.100 0.079 0.000 1.260 265 Y CB -0.528 37.906 38.460 -0.043 0.000 1.151 265 Y HN -0.014 nan 8.280 nan 0.000 0.539 266 F N 0.397 120.477 119.950 0.216 0.000 2.098 266 F HA -0.148 4.387 4.527 0.012 0.000 0.294 266 F C 2.401 178.300 175.800 0.165 0.000 1.107 266 F CA 1.627 59.724 58.000 0.162 0.000 1.234 266 F CB -0.741 38.329 39.000 0.117 0.000 1.002 266 F HN -0.114 nan 8.300 nan 0.000 0.472 267 V N -0.811 119.195 119.914 0.153 0.000 2.626 267 V HA -0.062 4.065 4.120 0.011 0.000 0.252 267 V C 2.371 178.682 176.094 0.362 0.000 1.067 267 V CA 1.372 63.751 62.300 0.131 0.000 1.081 267 V CB -1.943 29.947 31.823 0.113 0.000 0.686 267 V HN 0.335 nan 8.190 nan 0.000 0.468 268 A N 0.546 123.635 122.820 0.448 0.000 1.865 268 A HA -0.132 4.195 4.320 0.011 0.000 0.217 268 A C 2.428 180.220 177.584 0.348 0.000 1.191 268 A CA 2.410 54.842 52.037 0.658 0.000 0.623 268 A CB -1.056 18.214 19.000 0.450 0.000 0.826 268 A HN 0.451 nan 8.150 nan 0.000 0.444 269 V N 0.219 120.244 119.914 0.185 0.000 2.490 269 V HA -0.210 3.917 4.120 0.011 0.000 0.250 269 V C 2.417 178.538 176.094 0.045 0.000 1.061 269 V CA 1.538 63.895 62.300 0.095 0.000 1.064 269 V CB -0.564 31.294 31.823 0.059 0.000 0.670 269 V HN 0.504 nan 8.190 nan 0.000 0.461 270 I N -0.018 120.524 120.570 -0.048 0.000 2.163 270 I HA -0.207 3.970 4.170 0.011 0.000 0.243 270 I C 2.597 178.737 176.117 0.038 0.000 1.085 270 I CA 1.656 62.914 61.300 -0.069 0.000 1.347 270 I CB -1.121 36.801 38.000 -0.131 0.000 1.044 270 I HN 0.449 nan 8.210 nan 0.000 0.408 271 E N 1.102 121.355 120.200 0.089 0.000 2.012 271 E HA -0.208 4.149 4.350 0.011 0.000 0.197 271 E C 2.277 178.945 176.600 0.112 0.000 1.007 271 E CA 2.745 59.175 56.400 0.049 0.000 0.816 271 E CB -0.346 29.333 29.700 -0.035 0.000 0.762 271 E HN 0.339 nan 8.360 nan 0.000 0.451 272 V N -0.360 119.676 119.914 0.204 0.000 2.380 272 V HA -0.243 3.884 4.120 0.011 0.000 0.251 272 V C 2.367 178.652 176.094 0.319 0.000 1.063 272 V CA 2.523 64.972 62.300 0.249 0.000 1.055 272 V CB -1.503 30.454 31.823 0.223 0.000 0.657 272 V HN 0.142 nan 8.190 nan 0.000 0.455 273 T N -0.002 114.719 114.554 0.279 0.000 2.708 273 T HA -0.115 4.242 4.350 0.011 0.000 0.266 273 T C 1.982 176.760 174.700 0.130 0.000 1.037 273 T CA 1.853 64.105 62.100 0.253 0.000 1.146 273 T CB -0.274 68.690 68.868 0.160 0.000 0.865 273 T HN 0.342 nan 8.240 nan 0.000 0.435 274 V N 1.555 121.527 119.914 0.097 0.000 2.307 274 V HA -0.104 4.023 4.120 0.011 0.000 0.245 274 V C 2.310 178.443 176.094 0.064 0.000 1.045 274 V CA 1.480 63.823 62.300 0.072 0.000 1.024 274 V CB -0.502 31.338 31.823 0.029 0.000 0.651 274 V HN 0.518 nan 8.190 nan 0.000 0.449 275 Q N -1.329 118.507 119.800 0.061 0.000 2.536 275 Q HA -0.208 4.139 4.340 0.011 0.000 0.207 275 Q C 1.131 177.192 176.000 0.102 0.000 0.940 275 Q CA 1.129 56.962 55.803 0.051 0.000 1.020 275 Q CB -0.140 28.631 28.738 0.054 0.000 1.019 275 Q HN 0.870 nan 8.270 nan 0.000 0.554 276 H N -1.884 117.156 119.070 -0.049 0.000 1.837 276 H HA 0.035 4.595 4.556 0.007 0.000 0.168 276 H C -0.491 174.798 175.328 -0.066 0.000 0.966 276 H CA -0.156 55.818 56.048 -0.123 0.000 1.037 276 H CB 0.050 29.585 29.762 -0.378 0.000 1.008 276 H HN 0.249 nan 8.280 nan 0.000 0.340 277 Y N 1.512 121.776 120.300 -0.060 0.000 3.180 277 Y HA 0.246 4.802 4.550 0.009 0.000 0.386 277 Y C 0.131 175.982 175.900 -0.081 0.000 1.054 277 Y CA 0.366 58.417 58.100 -0.082 0.000 2.020 277 Y CB -0.304 38.132 38.460 -0.039 0.000 2.171 277 Y HN 0.377 nan 8.280 nan 0.000 0.415 278 L N 0.204 121.343 121.223 -0.141 0.000 4.747 278 L HA 0.174 4.521 4.340 0.011 0.000 0.474 278 L C 0.527 177.302 176.870 -0.157 0.000 0.968 278 L CA 0.239 54.992 54.840 -0.144 0.000 1.822 278 L CB 0.167 42.186 42.059 -0.066 0.000 1.767 278 L HN 0.112 nan 8.230 nan 0.000 0.617 279 K N -0.783 119.502 120.400 -0.193 0.000 2.520 279 K HA 0.277 4.604 4.320 0.011 0.000 0.206 279 K C 0.941 177.392 176.600 -0.249 0.000 1.122 279 K CA 0.898 57.074 56.287 -0.185 0.000 1.045 279 K CB 0.999 33.415 32.500 -0.139 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 0.278 4.404 4.120 0.011 0.000 0.260 280 V C 0.133 176.077 176.094 -0.249 0.000 1.324 280 V CA -0.235 61.898 62.300 -0.280 0.000 1.068 280 V CB 0.402 32.036 31.823 -0.315 0.000 0.837 280 V HN 0.005 nan 8.190 nan 0.000 0.450 281 E N 2.183 122.196 120.200 -0.312 0.000 2.070 281 E HA 0.284 4.640 4.350 0.011 0.000 0.282 281 E C -0.003 176.479 176.600 -0.196 0.000 1.104 281 E CA 0.001 56.229 56.400 -0.287 0.000 0.876 281 E CB 1.349 30.823 29.700 -0.376 0.000 1.055 281 E HN 0.357 nan 8.360 nan 0.000 0.401 282 S N 3.243 118.853 115.700 -0.150 0.000 3.800 282 S HA -0.098 4.379 4.470 0.011 0.000 0.174 282 S C 0.729 175.267 174.600 -0.104 0.000 1.061 282 S CA 0.537 58.667 58.200 -0.116 0.000 0.993 282 S CB -0.474 62.672 63.200 -0.091 0.000 1.535 282 S HN 0.399 nan 8.310 nan 0.000 0.457 283 Q N 0.925 120.656 119.800 -0.115 0.000 2.318 283 Q HA 0.212 4.558 4.340 0.011 0.000 0.371 283 Q C -2.258 173.686 176.000 -0.093 0.000 0.896 283 Q CA -1.688 54.055 55.803 -0.099 0.000 1.134 283 Q CB 0.498 29.173 28.738 -0.105 0.000 1.329 283 Q HN 0.228 nan 8.270 nan 0.000 0.413 284 P HA -0.063 nan 4.420 nan 0.000 0.236 284 P C 0.811 178.067 177.300 -0.074 0.000 1.172 284 P CA 0.831 63.883 63.100 -0.079 0.000 0.759 284 P CB 0.157 31.815 31.700 -0.070 0.000 0.843 285 A N 0.298 123.075 122.820 -0.072 0.000 1.859 285 A HA -0.271 4.056 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 2.076 54.072 52.037 -0.069 0.000 0.629 285 A CB -0.998 17.964 19.000 -0.064 0.000 0.830 285 A HN 0.051 nan 8.150 nan 0.000 0.446 286 R N -0.689 119.763 120.500 -0.080 0.000 2.075 286 R HA 0.147 4.494 4.340 0.011 0.000 0.226 286 R C 2.327 178.570 176.300 -0.096 0.000 1.114 286 R CA 1.441 57.490 56.100 -0.085 0.000 0.972 286 R CB -0.826 29.427 30.300 -0.079 0.000 0.869 286 R HN 0.477 nan 8.270 nan 0.000 0.437 287 A N 0.669 123.434 122.820 -0.091 0.000 1.862 287 A HA -0.200 4.127 4.320 0.011 0.000 0.214 287 A C 2.085 179.602 177.584 -0.111 0.000 1.228 287 A CA 2.160 54.142 52.037 -0.090 0.000 0.665 287 A CB -1.521 17.434 19.000 -0.075 0.000 0.845 287 A HN 0.435 nan 8.150 nan 0.000 0.459 288 A N -1.247 121.511 122.820 -0.103 0.000 2.276 288 A HA 0.193 4.520 4.320 0.011 0.000 0.205 288 A C 1.994 179.489 177.584 -0.148 0.000 1.234 288 A CA 1.591 53.553 52.037 -0.124 0.000 0.797 288 A CB -0.640 18.302 19.000 -0.098 0.000 0.769 288 A HN 0.526 nan 8.150 nan 0.000 0.491 289 S N -0.907 114.706 115.700 -0.144 0.000 2.444 289 S HA 0.108 4.585 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 0.472 58.581 58.200 -0.152 0.000 0.947 289 S CB -0.266 62.862 63.200 -0.120 0.000 0.850 289 S HN 0.510 nan 8.310 nan 0.000 0.527 290 I N 1.631 122.085 120.570 -0.192 0.000 2.099 290 I HA -0.211 3.965 4.170 0.011 0.000 0.239 290 I C 2.393 178.294 176.117 -0.360 0.000 1.066 290 I CA 1.680 62.834 61.300 -0.244 0.000 1.324 290 I CB -0.881 37.001 38.000 -0.197 0.000 1.037 290 I HN 0.344 nan 8.210 nan 0.000 0.401 291 T N 0.400 114.759 114.554 -0.324 0.000 2.685 291 T HA -0.247 4.110 4.350 0.011 0.000 0.268 291 T C 2.052 176.442 174.700 -0.517 0.000 1.034 291 T CA 1.205 63.063 62.100 -0.403 0.000 1.149 291 T CB -0.314 68.419 68.868 -0.226 0.000 0.860 291 T HN 0.173 nan 8.240 nan 0.000 0.449 292 R N 0.975 121.232 120.500 -0.405 0.000 2.120 292 R HA 0.105 4.452 4.340 0.011 0.000 0.234 292 R C 2.486 178.521 176.300 -0.441 0.000 1.123 292 R CA 1.503 57.354 56.100 -0.415 0.000 0.975 292 R CB -0.886 29.247 30.300 -0.279 0.000 0.866 292 R HN 0.478 nan 8.270 nan 0.000 0.446 293 A N -0.405 122.164 122.820 -0.418 0.000 1.855 293 A HA -0.042 4.285 4.320 0.011 0.000 0.213 293 A C 2.270 179.539 177.584 -0.526 0.000 1.195 293 A CA 1.374 53.181 52.037 -0.384 0.000 0.610 293 A CB -0.585 18.233 19.000 -0.303 0.000 0.837 293 A HN 0.317 nan 8.150 nan 0.000 0.444 294 S N 0.211 115.435 115.700 -0.795 0.000 2.400 294 S HA -0.260 4.217 4.470 0.011 0.000 0.234 294 S C 1.840 175.809 174.600 -1.052 0.000 1.049 294 S CA 1.734 59.159 58.200 -1.291 0.000 1.039 294 S CB -0.466 61.415 63.200 -2.198 0.000 0.856 294 S HN 0.599 nan 8.310 nan 0.000 0.465 295 R N -0.072 119.928 120.500 -0.834 0.000 2.316 295 R HA -0.037 4.310 4.340 0.011 0.000 0.232 295 R C 1.195 177.381 176.300 -0.191 0.000 1.137 295 R CA 0.832 56.649 56.100 -0.471 0.000 1.012 295 R CB -0.175 29.605 30.300 -0.867 0.000 0.859 295 R HN 0.373 nan 8.270 nan 0.000 0.474 296 I N -1.746 118.673 120.570 -0.253 0.000 3.739 296 I HA 0.107 4.284 4.170 0.011 0.000 0.272 296 I C 2.165 178.226 176.117 -0.094 0.000 1.167 296 I CA 0.561 61.785 61.300 -0.127 0.000 1.386 296 I CB -1.240 36.696 38.000 -0.106 0.000 1.490 296 I HN -0.016 nan 8.210 nan 0.000 0.452 297 A N 1.401 124.140 122.820 -0.135 0.000 1.915 297 A HA -0.266 4.061 4.320 0.011 0.000 0.220 297 A C 2.298 179.978 177.584 0.160 0.000 1.198 297 A CA 1.970 53.997 52.037 -0.016 0.000 0.647 297 A CB -1.208 17.750 19.000 -0.071 0.000 0.825 297 A HN 0.360 nan 8.150 nan 0.000 0.456 298 F N -0.043 119.755 119.950 -0.255 0.000 2.014 298 F HA -0.111 4.423 4.527 0.012 0.000 0.295 298 F C -0.129 175.575 175.800 -0.160 0.000 1.145 298 F CA 1.287 59.101 58.000 -0.310 0.000 1.178 298 F CB -1.197 37.490 39.000 -0.521 0.000 0.972 298 F HN 0.182 nan 8.300 nan 0.000 0.476 299 P HA -0.130 nan 4.420 nan 0.000 0.221 299 P C 1.453 178.933 177.300 0.300 0.000 1.145 299 P CA 1.095 64.259 63.100 0.107 0.000 0.795 299 P CB -0.022 31.662 31.700 -0.026 0.000 0.775 300 V N -0.981 119.052 119.914 0.199 0.000 2.331 300 V HA -0.134 3.993 4.120 0.011 0.000 0.242 300 V C 2.428 178.667 176.094 0.240 0.000 1.034 300 V CA 1.257 63.667 62.300 0.183 0.000 1.027 300 V CB -1.044 30.836 31.823 0.095 0.000 0.667 300 V HN -0.084 nan 8.190 nan 0.000 0.457 301 V N -0.074 119.998 119.914 0.263 0.000 2.324 301 V HA -0.322 3.804 4.120 0.011 0.000 0.250 301 V C 2.132 178.531 176.094 0.509 0.000 1.060 301 V CA 2.631 65.115 62.300 0.307 0.000 1.042 301 V CB -0.757 31.194 31.823 0.213 0.000 0.650 301 V HN 0.539 nan 8.190 nan 0.000 0.450 302 F N 0.287 120.602 119.950 0.610 0.000 1.988 302 F HA -0.245 4.289 4.527 0.012 0.000 0.296 302 F C 2.239 178.152 175.800 0.187 0.000 1.178 302 F CA 2.193 60.440 58.000 0.412 0.000 1.174 302 F CB -0.750 38.591 39.000 0.569 0.000 0.963 302 F HN 0.053 nan 8.300 nan 0.000 0.489 303 L N -0.319 121.082 121.223 0.297 0.000 2.137 303 L HA -0.257 4.089 4.340 0.011 0.000 0.213 303 L C 2.177 179.054 176.870 0.010 0.000 1.085 303 L CA 1.286 56.186 54.840 0.100 0.000 0.760 303 L CB -0.474 41.708 42.059 0.206 0.000 0.893 303 L HN 0.381 nan 8.230 nan 0.000 0.434 304 L N -0.512 120.751 121.223 0.067 0.000 2.023 304 L HA -0.087 4.259 4.340 0.011 0.000 0.205 304 L C 2.627 179.494 176.870 -0.004 0.000 1.073 304 L CA 1.943 56.806 54.840 0.039 0.000 0.745 304 L CB -0.730 41.374 42.059 0.076 0.000 0.900 304 L HN 0.271 nan 8.230 nan 0.000 0.435 305 A N -1.056 121.763 122.820 -0.002 0.000 2.015 305 A HA -0.208 4.118 4.320 0.011 0.000 0.219 305 A C 2.053 179.534 177.584 -0.172 0.000 1.163 305 A CA 1.912 53.922 52.037 -0.046 0.000 0.646 305 A CB -0.769 18.246 19.000 0.025 0.000 0.806 305 A HN 0.547 nan 8.150 nan 0.000 0.448 306 N N -0.595 117.917 118.700 -0.312 0.000 2.270 306 N HA 0.042 4.788 4.740 0.011 0.000 0.181 306 N C 1.432 176.857 175.510 -0.142 0.000 1.016 306 N CA 0.921 53.775 53.050 -0.326 0.000 0.870 306 N CB -0.219 37.975 38.487 -0.489 0.000 0.979 306 N HN 0.510 nan 8.380 nan 0.000 0.431 307 I N 0.178 120.695 120.570 -0.089 0.000 2.286 307 I HA -0.169 4.008 4.170 0.011 0.000 0.245 307 I C 1.385 177.525 176.117 0.039 0.000 1.104 307 I CA 0.500 61.789 61.300 -0.019 0.000 1.397 307 I CB -0.006 37.981 38.000 -0.021 0.000 1.072 307 I HN 0.120 nan 8.210 nan 0.000 0.417 308 I N -0.064 120.513 120.570 0.012 0.000 2.179 308 I HA -0.276 3.901 4.170 0.011 0.000 0.242 308 I C 2.466 178.642 176.117 0.099 0.000 1.088 308 I CA 1.624 62.957 61.300 0.055 0.000 1.357 308 I CB -1.279 36.737 38.000 0.027 0.000 1.051 308 I HN 0.218 nan 8.210 nan 0.000 0.409 309 L N 1.004 122.230 121.223 0.005 0.000 2.005 309 L HA -0.051 4.296 4.340 0.011 0.000 0.207 309 L C 2.644 179.530 176.870 0.026 0.000 1.072 309 L CA 2.098 56.906 54.840 -0.054 0.000 0.744 309 L CB -1.040 40.912 42.059 -0.179 0.000 0.895 309 L HN 0.203 nan 8.230 nan 0.000 0.433 310 A N -0.765 122.101 122.820 0.077 0.000 1.859 310 A HA -0.337 3.990 4.320 0.011 0.000 0.217 310 A C 2.339 180.005 177.584 0.136 0.000 1.198 310 A CA 2.182 54.281 52.037 0.104 0.000 0.629 310 A CB -1.423 17.536 19.000 -0.068 0.000 0.830 310 A HN 0.518 nan 8.150 nan 0.000 0.446 311 F N 0.153 120.122 119.950 0.030 0.000 2.115 311 F HA -0.238 4.296 4.527 0.011 0.000 0.300 311 F C 1.840 177.761 175.800 0.201 0.000 1.092 311 F CA 2.002 60.056 58.000 0.090 0.000 1.245 311 F CB -0.327 38.704 39.000 0.053 0.000 0.995 311 F HN 0.200 nan 8.300 nan 0.000 0.481 312 L N -0.538 120.846 121.223 0.269 0.000 2.081 312 L HA -0.233 4.114 4.340 0.011 0.000 0.212 312 L C 1.929 179.043 176.870 0.407 0.000 1.080 312 L CA 1.820 56.810 54.840 0.250 0.000 0.754 312 L CB -1.137 41.072 42.059 0.251 0.000 0.893 312 L HN 0.164 nan 8.230 nan 0.000 0.433 313 F N -2.069 118.013 119.950 0.220 0.000 2.222 313 F HA 0.039 4.573 4.527 0.011 0.000 0.285 313 F C 2.173 178.078 175.800 0.175 0.000 1.068 313 F CA 0.696 58.858 58.000 0.269 0.000 1.265 313 F CB -1.110 38.163 39.000 0.455 0.000 1.087 313 F HN -0.041 nan 8.300 nan 0.000 0.511 314 F N 0.096 120.083 119.950 0.061 0.000 2.179 314 F HA 0.176 4.709 4.527 0.011 0.000 0.292 314 F C 2.659 178.377 175.800 -0.136 0.000 1.089 314 F CA 0.897 58.850 58.000 -0.078 0.000 1.295 314 F CB -1.680 37.228 39.000 -0.153 0.000 1.041 314 F HN -0.051 nan 8.300 nan 0.000 0.487 315 G N -1.308 107.469 108.800 -0.039 0.000 2.708 315 G HA2 -0.080 3.886 3.960 0.011 0.000 0.210 315 G HA3 -0.080 3.886 3.960 0.011 0.000 0.210 315 G C 0.064 174.783 174.900 -0.301 0.000 1.141 315 G CA 0.386 45.327 45.100 -0.264 0.000 0.788 315 G HN 0.233 nan 8.290 nan 0.000 0.531 316 F N 0.000 119.745 119.950 -0.342 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.870 58.000 -0.217 0.000 1.383 316 F CB 0.000 38.876 39.000 -0.207 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574