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 2xq5_1_C 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 0.000 177.191 177.300 -0.181 0.000 1.155 7 P CA 0.000 63.134 63.100 0.057 0.000 0.800 7 P CB 0.000 31.753 31.700 0.088 0.000 0.726 8 P HA 0.282 nan 4.420 nan 0.000 0.277 8 P C -2.448 174.363 177.300 -0.815 0.000 1.240 8 P CA -1.807 60.495 63.100 -1.331 0.000 0.798 8 P CB -0.054 31.134 31.700 -0.854 0.000 0.979 9 P HA 0.166 nan 4.420 nan 0.000 0.269 9 P C 0.241 177.369 177.300 -0.286 0.000 1.263 9 P CA 0.072 62.930 63.100 -0.404 0.000 0.813 9 P CB -0.053 31.486 31.700 -0.268 0.000 0.868 10 I N 2.525 122.977 120.570 -0.196 0.000 2.828 10 I HA 0.095 4.272 4.170 0.011 0.000 0.292 10 I C 1.095 177.150 176.117 -0.104 0.000 1.206 10 I CA 0.418 61.635 61.300 -0.138 0.000 1.420 10 I CB -0.135 37.807 38.000 -0.098 0.000 1.368 10 I HN 0.376 nan 8.210 nan 0.000 0.556 11 A N 5.508 128.271 122.820 -0.096 0.000 2.443 11 A HA 0.579 4.905 4.320 0.011 0.000 0.278 11 A C 0.075 177.628 177.584 -0.052 0.000 1.252 11 A CA -0.608 51.389 52.037 -0.068 0.000 0.816 11 A CB 1.157 20.115 19.000 -0.069 0.000 1.369 11 A HN 0.675 nan 8.150 nan 0.000 0.446 12 D N -0.626 119.751 120.400 -0.038 0.000 2.449 12 D HA 0.230 4.876 4.640 0.011 0.000 0.210 12 D C -0.101 176.182 176.300 -0.029 0.000 1.094 12 D CA 0.577 54.559 54.000 -0.031 0.000 0.846 12 D CB 0.872 41.657 40.800 -0.025 0.000 1.003 12 D HN 0.444 nan 8.370 nan 0.000 0.504 13 E N -0.268 119.915 120.200 -0.029 0.000 2.435 13 E HA 0.342 4.699 4.350 0.011 0.000 0.272 13 E C -2.666 173.918 176.600 -0.027 0.000 1.031 13 E CA -1.770 54.614 56.400 -0.026 0.000 0.872 13 E CB 0.596 30.284 29.700 -0.020 0.000 1.588 13 E HN -0.283 nan 8.360 nan 0.000 0.460 14 P HA 0.030 nan 4.420 nan 0.000 0.256 14 P C -0.253 177.041 177.300 -0.010 0.000 1.189 14 P CA -0.060 63.028 63.100 -0.021 0.000 0.808 14 P CB -0.182 31.506 31.700 -0.020 0.000 0.793 15 L N 4.413 125.630 121.223 -0.010 0.000 2.477 15 L HA 0.148 4.494 4.340 0.011 0.000 0.272 15 L C 0.045 176.940 176.870 0.042 0.000 1.157 15 L CA 0.872 55.722 54.840 0.018 0.000 0.889 15 L CB -0.140 41.921 42.059 0.004 0.000 1.158 15 L HN 0.184 nan 8.230 nan 0.000 0.473 16 T N 5.277 119.869 114.554 0.063 0.000 2.794 16 T HA 0.383 4.739 4.350 0.011 0.000 0.296 16 T C -0.245 174.533 174.700 0.130 0.000 0.949 16 T CA -0.253 61.889 62.100 0.072 0.000 1.101 16 T CB 0.532 69.434 68.868 0.057 0.000 0.905 16 T HN 0.455 nan 8.240 nan 0.000 0.516 17 V N 6.272 126.251 119.914 0.109 0.000 2.394 17 V HA 0.335 4.462 4.120 0.011 0.000 0.282 17 V C 0.299 176.475 176.094 0.138 0.000 1.031 17 V CA -0.990 61.401 62.300 0.153 0.000 0.881 17 V CB 1.358 33.213 31.823 0.053 0.000 0.982 17 V HN 0.777 nan 8.190 nan 0.000 0.451 18 N N 3.417 122.227 118.700 0.182 0.000 2.437 18 N HA 0.375 5.122 4.740 0.011 0.000 0.259 18 N C 0.099 175.706 175.510 0.162 0.000 0.983 18 N CA -0.177 52.960 53.050 0.145 0.000 0.937 18 N CB 2.090 40.652 38.487 0.125 0.000 1.122 18 N HN 0.819 nan 8.380 nan 0.000 0.499 19 T N -0.995 113.651 114.554 0.153 0.000 2.923 19 T HA 0.863 5.220 4.350 0.011 0.000 0.281 19 T C 0.478 175.310 174.700 0.221 0.000 0.995 19 T CA -0.932 61.278 62.100 0.183 0.000 0.985 19 T CB 2.089 71.074 68.868 0.195 0.000 1.114 19 T HN 0.458 nan 8.240 nan 0.000 0.548 20 G N -0.162 108.770 108.800 0.221 0.000 2.443 20 G HA2 0.492 4.459 3.960 0.011 0.000 0.303 20 G HA3 0.492 4.459 3.960 0.011 0.000 0.303 20 G C -1.713 173.289 174.900 0.170 0.000 1.613 20 G CA -0.965 44.276 45.100 0.236 0.000 0.879 20 G HN 0.878 nan 8.290 nan 0.000 0.632 21 I N 1.557 122.230 120.570 0.172 0.000 2.468 21 I HA 0.259 4.436 4.170 0.011 0.000 0.285 21 I C -1.351 175.049 176.117 0.472 0.000 1.039 21 I CA -0.797 60.669 61.300 0.275 0.000 1.074 21 I CB 2.362 40.421 38.000 0.098 0.000 1.228 21 I HN 0.573 nan 8.210 nan 0.000 0.436 22 Y N 7.357 127.890 120.300 0.388 0.000 2.595 22 Y HA 0.449 5.006 4.550 0.011 0.000 0.336 22 Y C 0.009 176.026 175.900 0.194 0.000 0.996 22 Y CA -0.576 57.722 58.100 0.329 0.000 1.260 22 Y CB 0.607 39.287 38.460 0.366 0.000 1.108 22 Y HN 0.410 nan 8.280 nan 0.000 0.509 23 L N 7.474 128.701 121.223 0.006 0.000 2.628 23 L HA -0.092 4.255 4.340 0.011 0.000 0.274 23 L C 0.803 177.540 176.870 -0.221 0.000 1.209 23 L CA 0.737 55.492 54.840 -0.142 0.000 0.930 23 L CB 0.267 42.175 42.059 -0.253 0.000 1.183 23 L HN 0.775 nan 8.230 nan 0.000 0.492 24 I N 0.689 121.180 120.570 -0.131 0.000 2.947 24 I HA 0.116 4.292 4.170 0.011 0.000 0.263 24 I C 0.721 176.805 176.117 -0.055 0.000 1.130 24 I CA 0.615 61.864 61.300 -0.084 0.000 1.448 24 I CB 0.310 38.212 38.000 -0.164 0.000 1.222 24 I HN 0.555 nan 8.210 nan 0.000 0.453 25 E N 0.003 120.181 120.200 -0.035 0.000 2.293 25 E HA 0.420 4.776 4.350 0.011 0.000 0.270 25 E C -1.743 174.943 176.600 0.144 0.000 0.879 25 E CA -0.387 56.062 56.400 0.082 0.000 0.756 25 E CB 2.837 32.595 29.700 0.097 0.000 1.208 25 E HN -0.020 nan 8.360 nan 0.000 0.428 26 C N 3.283 122.712 119.300 0.215 0.000 2.626 26 C HA 0.874 5.340 4.460 0.011 0.000 0.310 26 C C -1.349 173.799 174.990 0.263 0.000 1.191 26 C CA -0.406 58.685 59.018 0.122 0.000 1.517 26 C CB -0.079 27.660 27.740 -0.002 0.000 2.102 26 C HN 0.774 nan 8.230 nan 0.000 0.479 27 Y N -0.448 119.851 120.300 -0.001 0.000 2.852 27 Y HA 0.499 5.055 4.550 0.010 0.000 0.350 27 Y C 0.271 176.164 175.900 -0.012 0.000 1.272 27 Y CA -0.609 57.461 58.100 -0.050 0.000 1.086 27 Y CB -0.029 38.383 38.460 -0.080 0.000 1.408 27 Y HN 0.457 nan 8.280 nan 0.000 0.447 28 S N 0.690 116.481 115.700 0.151 0.000 3.410 28 S HA -0.237 4.239 4.470 0.011 0.000 0.369 28 S C -0.325 174.298 174.600 0.038 0.000 0.961 28 S CA 0.867 59.122 58.200 0.092 0.000 1.248 28 S CB -1.295 61.994 63.200 0.148 0.000 0.914 28 S HN 0.698 nan 8.310 nan 0.000 0.497 29 L N 1.910 123.158 121.223 0.042 0.000 2.418 29 L HA 0.174 4.520 4.340 0.011 0.000 0.274 29 L C 0.362 177.306 176.870 0.122 0.000 1.135 29 L CA 0.362 55.226 54.840 0.040 0.000 0.870 29 L CB 0.451 42.416 42.059 -0.157 0.000 1.154 29 L HN 0.215 nan 8.230 nan 0.000 0.462 30 D N 3.688 124.162 120.400 0.125 0.000 2.462 30 D HA 0.090 4.736 4.640 0.011 0.000 0.249 30 D C 0.284 176.697 176.300 0.187 0.000 1.117 30 D CA -0.356 53.727 54.000 0.138 0.000 0.900 30 D CB 1.075 41.928 40.800 0.088 0.000 1.039 30 D HN 0.652 nan 8.370 nan 0.000 0.516 31 D N 1.664 122.226 120.400 0.270 0.000 2.133 31 D HA -0.188 4.458 4.640 0.011 0.000 0.195 31 D C 1.938 178.392 176.300 0.257 0.000 0.997 31 D CA 1.082 55.326 54.000 0.407 0.000 0.840 31 D CB 0.486 41.568 40.800 0.469 0.000 0.947 31 D HN 0.257 nan 8.370 nan 0.000 0.452 32 K N 0.242 120.704 120.400 0.102 0.000 2.026 32 K HA -0.036 4.290 4.320 0.011 0.000 0.208 32 K C 2.044 178.685 176.600 0.069 0.000 1.048 32 K CA 1.232 57.534 56.287 0.025 0.000 0.929 32 K CB -0.295 32.203 32.500 -0.003 0.000 0.713 32 K HN 0.156 nan 8.250 nan 0.000 0.439 33 A N 0.705 123.576 122.820 0.084 0.000 2.123 33 A HA -0.045 4.281 4.320 0.011 0.000 0.214 33 A C 0.073 177.716 177.584 0.099 0.000 1.152 33 A CA 0.393 52.474 52.037 0.072 0.000 0.728 33 A CB -0.024 19.006 19.000 0.050 0.000 0.814 33 A HN 0.426 nan 8.150 nan 0.000 0.464 34 E N 0.260 120.549 120.200 0.149 0.000 2.340 34 E HA -0.166 4.190 4.350 0.011 0.000 0.240 34 E C 0.084 176.753 176.600 0.115 0.000 1.154 34 E CA 0.775 57.270 56.400 0.159 0.000 0.717 34 E CB -2.532 27.266 29.700 0.164 0.000 1.250 34 E HN 0.837 nan 8.360 nan 0.000 0.386 35 T N -2.016 112.603 114.554 0.108 0.000 2.804 35 T HA 0.854 5.211 4.350 0.011 0.000 0.290 35 T C -0.535 174.256 174.700 0.152 0.000 1.099 35 T CA -0.698 61.447 62.100 0.075 0.000 1.011 35 T CB 2.366 71.225 68.868 -0.015 0.000 1.291 35 T HN 0.423 nan 8.240 nan 0.000 0.523 36 F N -1.750 118.113 119.950 -0.145 0.000 2.703 36 F HA 0.790 5.323 4.527 0.011 0.000 0.308 36 F C -1.729 173.896 175.800 -0.293 0.000 1.126 36 F CA -1.319 56.546 58.000 -0.224 0.000 0.959 36 F CB 1.183 40.019 39.000 -0.274 0.000 1.297 36 F HN 0.708 nan 8.300 nan 0.000 0.441 37 K N 1.977 122.072 120.400 -0.508 0.000 2.164 37 K HA 0.788 5.114 4.320 0.011 0.000 0.258 37 K C -1.539 174.525 176.600 -0.893 0.000 0.951 37 K CA -1.217 54.591 56.287 -0.799 0.000 0.844 37 K CB 2.520 34.504 32.500 -0.861 0.000 1.099 37 K HN 0.647 nan 8.250 nan 0.000 0.435 38 V N 2.141 121.677 119.914 -0.630 0.000 2.876 38 V HA 0.481 4.607 4.120 0.011 0.000 0.312 38 V C -1.776 174.125 176.094 -0.321 0.000 1.085 38 V CA -0.652 61.423 62.300 -0.374 0.000 0.945 38 V CB 2.171 33.880 31.823 -0.191 0.000 1.017 38 V HN 0.852 nan 8.190 nan 0.000 0.428 39 N N 4.162 122.725 118.700 -0.228 0.000 2.491 39 N HA 0.840 5.586 4.740 0.011 0.000 0.274 39 N C -0.830 174.428 175.510 -0.418 0.000 1.023 39 N CA 0.368 53.217 53.050 -0.335 0.000 0.902 39 N CB 1.832 40.268 38.487 -0.086 0.000 1.267 39 N HN 1.078 nan 8.380 nan 0.000 0.503 40 A N 2.033 124.402 122.820 -0.751 0.000 2.552 40 A HA 0.724 5.050 4.320 0.011 0.000 0.288 40 A C -1.508 176.023 177.584 -0.088 0.000 1.193 40 A CA -0.533 51.282 52.037 -0.369 0.000 0.713 40 A CB 0.676 19.625 19.000 -0.087 0.000 1.305 40 A HN 0.392 nan 8.150 nan 0.000 0.424 41 F N 0.114 120.215 119.950 0.250 0.000 2.396 41 F HA 0.564 5.098 4.527 0.011 0.000 0.343 41 F C 0.016 176.087 175.800 0.452 0.000 1.104 41 F CA -0.925 57.258 58.000 0.305 0.000 1.161 41 F CB 1.573 40.711 39.000 0.230 0.000 1.146 41 F HN 0.329 nan 8.300 nan 0.000 0.522 42 L N 3.071 124.656 121.223 0.603 0.000 2.313 42 L HA 0.504 4.851 4.340 0.011 0.000 0.283 42 L C -0.534 176.455 176.870 0.200 0.000 1.013 42 L CA -0.145 54.904 54.840 0.349 0.000 0.816 42 L CB 1.306 43.499 42.059 0.225 0.000 1.236 42 L HN 0.451 nan 8.230 nan 0.000 0.419 43 S N 6.443 122.255 115.700 0.187 0.000 2.601 43 S HA 0.649 5.126 4.470 0.011 0.000 0.312 43 S C -0.468 174.262 174.600 0.218 0.000 1.107 43 S CA -0.527 57.759 58.200 0.144 0.000 1.129 43 S CB 0.419 63.686 63.200 0.112 0.000 0.982 43 S HN 0.491 nan 8.310 nan 0.000 0.469 44 L N 2.651 124.080 121.223 0.343 0.000 2.334 44 L HA 0.838 5.185 4.340 0.011 0.000 0.272 44 L C 0.121 177.240 176.870 0.414 0.000 1.020 44 L CA -0.597 54.474 54.840 0.385 0.000 0.812 44 L CB 1.835 44.149 42.059 0.425 0.000 1.264 44 L HN 0.707 nan 8.230 nan 0.000 0.439 45 S N 0.448 116.403 115.700 0.425 0.000 2.542 45 S HA 0.710 5.187 4.470 0.011 0.000 0.276 45 S C -1.677 173.193 174.600 0.450 0.000 1.148 45 S CA -0.878 57.518 58.200 0.327 0.000 0.886 45 S CB 1.288 64.556 63.200 0.113 0.000 1.109 45 S HN 0.753 nan 8.310 nan 0.000 0.458 46 W N 1.451 122.790 121.300 0.064 0.000 3.213 46 W HA 0.687 5.354 4.660 0.011 0.000 0.318 46 W C -1.425 175.117 176.519 0.039 0.000 1.248 46 W CA -1.034 56.350 57.345 0.064 0.000 1.187 46 W CB 0.960 30.491 29.460 0.118 0.000 1.403 46 W HN 0.873 nan 8.180 nan 0.000 0.556 47 K N 2.339 122.799 120.400 0.100 0.000 2.285 47 K HA 0.214 4.540 4.320 0.011 0.000 0.286 47 K C -0.931 175.700 176.600 0.052 0.000 1.072 47 K CA -0.167 56.106 56.287 -0.025 0.000 0.913 47 K CB 1.229 33.723 32.500 -0.009 0.000 1.067 47 K HN 0.511 nan 8.250 nan 0.000 0.479 48 D N 5.058 125.420 120.400 -0.064 0.000 2.517 48 D HA 0.110 4.756 4.640 0.011 0.000 0.301 48 D C 1.090 177.351 176.300 -0.065 0.000 1.202 48 D CA -0.603 53.402 54.000 0.010 0.000 0.910 48 D CB 0.468 41.317 40.800 0.081 0.000 1.021 48 D HN 0.735 nan 8.370 nan 0.000 0.499 49 R N 1.104 121.570 120.500 -0.056 0.000 2.198 49 R HA -0.241 4.106 4.340 0.011 0.000 0.258 49 R C 1.821 178.087 176.300 -0.057 0.000 1.173 49 R CA 0.926 56.989 56.100 -0.062 0.000 0.991 49 R CB -0.505 29.770 30.300 -0.042 0.000 0.879 49 R HN 0.175 nan 8.270 nan 0.000 0.460 50 R N 1.861 122.333 120.500 -0.048 0.000 2.276 50 R HA -0.115 4.231 4.340 0.011 0.000 0.243 50 R C 1.123 177.405 176.300 -0.031 0.000 1.161 50 R CA 1.648 57.726 56.100 -0.036 0.000 1.007 50 R CB -0.153 30.123 30.300 -0.040 0.000 0.867 50 R HN 0.579 nan 8.270 nan 0.000 0.472 51 L N -3.301 117.885 121.223 -0.062 0.000 3.291 51 L HA 0.600 4.947 4.340 0.011 0.000 0.307 51 L C -0.156 176.643 176.870 -0.119 0.000 1.303 51 L CA -0.831 53.978 54.840 -0.052 0.000 0.949 51 L CB 0.863 42.868 42.059 -0.089 0.000 1.375 51 L HN -0.141 nan 8.230 nan 0.000 0.596 52 A N 1.362 124.114 122.820 -0.114 0.000 2.425 52 A HA 0.570 4.896 4.320 0.011 0.000 0.242 52 A C -0.047 177.573 177.584 0.059 0.000 1.077 52 A CA 0.098 52.044 52.037 -0.152 0.000 0.781 52 A CB 0.136 19.092 19.000 -0.073 0.000 1.020 52 A HN 0.639 nan 8.150 nan 0.000 0.494 53 F N -0.108 119.857 119.950 0.025 0.000 2.632 53 F HA 0.345 4.879 4.527 0.011 0.000 0.378 53 F C -0.423 175.387 175.800 0.016 0.000 1.478 53 F CA -1.902 56.115 58.000 0.028 0.000 1.089 53 F CB -1.656 37.373 39.000 0.048 0.000 1.917 53 F HN 0.690 nan 8.300 nan 0.000 0.538 54 D N 0.768 121.342 120.400 0.291 0.000 2.980 54 D HA -0.224 4.423 4.640 0.011 0.000 0.218 54 D C -1.735 174.573 176.300 0.013 0.000 1.225 54 D CA 0.640 54.710 54.000 0.116 0.000 0.804 54 D CB -0.767 40.069 40.800 0.061 0.000 0.906 54 D HN 0.344 nan 8.370 nan 0.000 0.396 55 P HA -0.328 nan 4.420 nan 0.000 0.214 55 P C 1.652 178.895 177.300 -0.096 0.000 1.172 55 P CA 1.442 64.502 63.100 -0.067 0.000 0.925 55 P CB 0.079 31.797 31.700 0.029 0.000 0.793 56 V N 1.287 121.176 119.914 -0.041 0.000 2.237 56 V HA -0.237 3.889 4.120 0.011 0.000 0.245 56 V C 2.837 178.900 176.094 -0.051 0.000 1.046 56 V CA 2.106 64.382 62.300 -0.041 0.000 1.007 56 V CB -1.319 30.493 31.823 -0.018 0.000 0.638 56 V HN 0.023 nan 8.190 nan 0.000 0.445 57 R N 1.062 121.539 120.500 -0.038 0.000 2.153 57 R HA -0.123 4.224 4.340 0.011 0.000 0.252 57 R C 1.169 177.434 176.300 -0.057 0.000 1.158 57 R CA 1.728 57.808 56.100 -0.034 0.000 0.975 57 R CB -0.664 29.628 30.300 -0.014 0.000 0.871 57 R HN 0.665 nan 8.270 nan 0.000 0.450 58 S N -2.169 113.471 115.700 -0.100 0.000 2.550 58 S HA 0.515 4.992 4.470 0.011 0.000 0.270 58 S C 0.477 174.954 174.600 -0.205 0.000 1.145 58 S CA 0.005 58.128 58.200 -0.128 0.000 0.852 58 S CB 2.072 65.201 63.200 -0.118 0.000 1.119 58 S HN 0.460 nan 8.310 nan 0.000 0.465 59 G N 1.650 110.345 108.800 -0.174 0.000 2.661 59 G HA2 -0.181 3.785 3.960 0.011 0.000 0.327 59 G HA3 -0.181 3.785 3.960 0.011 0.000 0.327 59 G C 0.502 175.280 174.900 -0.203 0.000 1.320 59 G CA 1.960 46.942 45.100 -0.196 0.000 0.997 59 G HN 2.185 nan 8.290 nan 0.000 0.543 60 V N -3.540 116.222 119.914 -0.253 0.000 3.119 60 V HA 0.785 4.911 4.120 0.011 0.000 0.309 60 V C 1.719 177.700 176.094 -0.188 0.000 1.304 60 V CA 0.631 62.824 62.300 -0.177 0.000 1.057 60 V CB 1.078 32.838 31.823 -0.106 0.000 1.150 60 V HN 1.052 nan 8.190 nan 0.000 0.474 61 R N -0.542 119.919 120.500 -0.066 0.000 2.096 61 R HA 0.015 4.362 4.340 0.011 0.000 0.240 61 R C -0.031 176.358 176.300 0.148 0.000 1.139 61 R CA 2.163 58.276 56.100 0.022 0.000 0.952 61 R CB -0.070 30.245 30.300 0.026 0.000 0.854 61 R HN 0.663 nan 8.270 nan 0.000 0.436 62 V N 0.389 120.385 119.914 0.137 0.000 2.888 62 V HA 0.228 4.354 4.120 0.011 0.000 0.309 62 V C -1.325 174.898 176.094 0.215 0.000 1.114 62 V CA -1.066 61.411 62.300 0.296 0.000 0.940 62 V CB 1.936 33.851 31.823 0.153 0.000 1.021 62 V HN 0.064 nan 8.190 nan 0.000 0.426 63 K N 1.661 122.305 120.400 0.408 0.000 2.235 63 K HA 0.583 4.909 4.320 0.011 0.000 0.266 63 K C -0.415 176.194 176.600 0.016 0.000 0.980 63 K CA 0.001 56.391 56.287 0.171 0.000 0.849 63 K CB 1.635 34.306 32.500 0.285 0.000 1.098 63 K HN 0.707 nan 8.250 nan 0.000 0.445 64 T N 4.711 119.203 114.554 -0.102 0.000 2.749 64 T HA 0.330 4.686 4.350 0.011 0.000 0.295 64 T C -0.999 173.595 174.700 -0.177 0.000 0.936 64 T CA 0.072 62.135 62.100 -0.062 0.000 1.060 64 T CB -0.127 68.722 68.868 -0.032 0.000 0.904 64 T HN 0.353 nan 8.240 nan 0.000 0.500 65 Y N 1.674 122.012 120.300 0.063 0.000 2.487 65 Y HA 0.504 5.060 4.550 0.011 0.000 0.337 65 Y C 0.615 176.559 175.900 0.073 0.000 1.076 65 Y CA -1.221 56.921 58.100 0.070 0.000 1.115 65 Y CB 1.222 39.729 38.460 0.078 0.000 1.235 65 Y HN 0.467 nan 8.280 nan 0.000 0.468 66 E N 2.764 123.111 120.200 0.245 0.000 2.343 66 E HA 0.224 4.580 4.350 0.011 0.000 0.269 66 E C -1.842 174.871 176.600 0.188 0.000 1.047 66 E CA -1.963 54.542 56.400 0.175 0.000 0.874 66 E CB 0.881 30.656 29.700 0.126 0.000 1.033 66 E HN 0.257 nan 8.360 nan 0.000 0.409 67 P HA -0.240 nan 4.420 nan 0.000 0.216 67 P C 0.490 177.840 177.300 0.083 0.000 1.154 67 P CA 1.389 64.566 63.100 0.127 0.000 0.865 67 P CB 0.189 31.958 31.700 0.116 0.000 0.789 68 E N -0.202 120.048 120.200 0.083 0.000 2.118 68 E HA -0.181 4.176 4.350 0.011 0.000 0.195 68 E C 1.983 178.630 176.600 0.079 0.000 0.992 68 E CA 1.613 58.053 56.400 0.067 0.000 0.804 68 E CB -1.387 28.352 29.700 0.066 0.000 0.741 68 E HN 0.223 nan 8.360 nan 0.000 0.458 69 A N 2.345 125.233 122.820 0.112 0.000 1.828 69 A HA -0.060 4.267 4.320 0.011 0.000 0.215 69 A C 1.415 179.023 177.584 0.040 0.000 1.203 69 A CA 0.704 52.811 52.037 0.117 0.000 0.614 69 A CB -0.485 18.670 19.000 0.258 0.000 0.844 69 A HN 0.124 nan 8.150 nan 0.000 0.445 70 I N -1.910 118.647 120.570 -0.022 0.000 2.938 70 I HA 0.017 4.194 4.170 0.011 0.000 0.285 70 I C 0.225 176.429 176.117 0.144 0.000 1.182 70 I CA -1.134 60.158 61.300 -0.014 0.000 1.388 70 I CB -0.400 37.582 38.000 -0.031 0.000 1.390 70 I HN 0.603 nan 8.210 nan 0.000 0.600 71 W N 6.463 127.787 121.300 0.040 0.000 2.345 71 W HA 0.460 5.126 4.660 0.011 0.000 0.308 71 W C -0.654 175.903 176.519 0.063 0.000 1.273 71 W CA -0.374 56.988 57.345 0.030 0.000 1.243 71 W CB 0.471 29.937 29.460 0.011 0.000 1.260 71 W HN 0.209 nan 8.180 nan 0.000 0.509 72 I N 7.619 127.684 120.570 -0.842 0.000 2.530 72 I HA 0.409 4.585 4.170 0.011 0.000 0.297 72 I C -2.208 172.831 176.117 -1.798 0.000 1.011 72 I CA -2.679 57.937 61.300 -1.139 0.000 1.107 72 I CB 1.221 38.845 38.000 -0.626 0.000 1.285 72 I HN 0.283 nan 8.210 nan 0.000 0.436 73 P HA 0.254 nan 4.420 nan 0.000 0.280 73 P C -0.765 176.118 177.300 -0.695 0.000 1.244 73 P CA -0.324 62.037 63.100 -1.232 0.000 0.784 73 P CB 0.527 31.682 31.700 -0.909 0.000 0.913 74 E N 2.517 122.445 120.200 -0.454 0.000 1.944 74 E HA 0.143 4.500 4.350 0.011 0.000 0.272 74 E C -0.239 176.251 176.600 -0.182 0.000 1.195 74 E CA -0.153 56.084 56.400 -0.273 0.000 0.926 74 E CB 0.017 29.608 29.700 -0.181 0.000 1.051 74 E HN 0.272 nan 8.360 nan 0.000 0.404 75 I N 4.549 125.021 120.570 -0.163 0.000 2.307 75 I HA 0.185 4.361 4.170 0.011 0.000 0.287 75 I C 0.387 176.507 176.117 0.004 0.000 1.054 75 I CA -0.256 60.994 61.300 -0.083 0.000 1.218 75 I CB 0.374 38.327 38.000 -0.078 0.000 1.398 75 I HN 0.288 nan 8.210 nan 0.000 0.475 76 R N 4.722 125.233 120.500 0.019 0.000 2.404 76 R HA 0.502 4.848 4.340 0.011 0.000 0.291 76 R C -0.818 175.571 176.300 0.148 0.000 1.025 76 R CA -0.639 55.515 56.100 0.090 0.000 0.991 76 R CB 1.223 31.549 30.300 0.044 0.000 1.053 76 R HN 0.149 nan 8.270 nan 0.000 0.479 77 F N 0.968 120.892 119.950 -0.043 0.000 2.384 77 F HA 0.087 4.620 4.527 0.011 0.000 0.338 77 F C 1.389 177.210 175.800 0.034 0.000 1.103 77 F CA -0.489 57.505 58.000 -0.010 0.000 1.157 77 F CB 1.193 40.163 39.000 -0.050 0.000 1.167 77 F HN 0.242 nan 8.300 nan 0.000 0.529 78 V N 1.987 122.030 119.914 0.216 0.000 2.300 78 V HA -0.198 3.929 4.120 0.011 0.000 0.241 78 V C 0.807 177.007 176.094 0.176 0.000 1.034 78 V CA 1.405 63.815 62.300 0.184 0.000 1.021 78 V CB -0.618 31.344 31.823 0.231 0.000 0.662 78 V HN 0.792 nan 8.190 nan 0.000 0.458 79 N N 0.983 119.808 118.700 0.208 0.000 3.245 79 N HA 0.322 5.069 4.740 0.011 0.000 0.296 79 N C -0.958 174.598 175.510 0.076 0.000 1.254 79 N CA -0.069 53.059 53.050 0.129 0.000 1.190 79 N CB 0.445 38.995 38.487 0.105 0.000 1.460 79 N HN 0.226 nan 8.380 nan 0.000 0.538 80 V N 0.515 120.471 119.914 0.070 0.000 2.735 80 V HA 0.194 4.320 4.120 0.011 0.000 0.310 80 V C 1.014 177.107 176.094 -0.003 0.000 1.061 80 V CA -0.852 61.458 62.300 0.016 0.000 0.913 80 V CB 1.958 33.793 31.823 0.021 0.000 1.005 80 V HN 0.421 nan 8.190 nan 0.000 0.428 81 E N 2.509 122.689 120.200 -0.033 0.000 2.005 81 E HA -0.134 4.222 4.350 0.011 0.000 0.198 81 E C 0.070 176.658 176.600 -0.019 0.000 1.010 81 E CA 1.467 57.852 56.400 -0.026 0.000 0.825 81 E CB 0.120 29.797 29.700 -0.039 0.000 0.769 81 E HN 0.794 nan 8.360 nan 0.000 0.456 82 N N -0.504 118.178 118.700 -0.030 0.000 2.592 82 N HA 0.417 5.163 4.740 0.011 0.000 0.292 82 N C -0.936 174.558 175.510 -0.027 0.000 1.260 82 N CA -0.402 52.634 53.050 -0.023 0.000 0.910 82 N CB 0.883 39.356 38.487 -0.024 0.000 1.257 82 N HN 0.122 nan 8.380 nan 0.000 0.569 83 A N 0.723 123.531 122.820 -0.021 0.000 2.573 83 A HA -0.037 4.289 4.320 0.011 0.000 0.250 83 A C 0.190 177.745 177.584 -0.047 0.000 1.049 83 A CA 0.161 52.183 52.037 -0.024 0.000 0.767 83 A CB -0.447 18.544 19.000 -0.016 0.000 0.965 83 A HN 0.609 nan 8.150 nan 0.000 0.514 84 R N 2.576 123.026 120.500 -0.084 0.000 2.678 84 R HA 0.036 4.383 4.340 0.011 0.000 0.264 84 R C -0.538 175.730 176.300 -0.055 0.000 0.995 84 R CA 0.069 56.084 56.100 -0.142 0.000 1.098 84 R CB 0.440 30.543 30.300 -0.328 0.000 0.949 84 R HN 0.657 nan 8.270 nan 0.000 0.422 85 D N 1.476 121.868 120.400 -0.014 0.000 2.514 85 D HA 0.290 4.936 4.640 0.011 0.000 0.267 85 D C -1.185 175.151 176.300 0.060 0.000 1.165 85 D CA -0.256 53.752 54.000 0.014 0.000 0.958 85 D CB 0.819 41.615 40.800 -0.006 0.000 0.992 85 D HN 0.623 nan 8.370 nan 0.000 0.506 86 A N 2.716 125.587 122.820 0.085 0.000 2.330 86 A HA 0.559 4.885 4.320 0.011 0.000 0.327 86 A C -0.495 177.153 177.584 0.107 0.000 1.155 86 A CA -0.739 51.382 52.037 0.139 0.000 0.803 86 A CB 1.199 20.311 19.000 0.187 0.000 1.208 86 A HN 0.302 nan 8.150 nan 0.000 0.477 87 D N 0.925 121.388 120.400 0.106 0.000 2.185 87 D HA 0.470 5.116 4.640 0.011 0.000 0.247 87 D C -0.336 176.018 176.300 0.089 0.000 1.027 87 D CA -0.122 53.929 54.000 0.085 0.000 0.861 87 D CB 1.866 42.705 40.800 0.066 0.000 1.202 87 D HN 0.186 nan 8.370 nan 0.000 0.453 88 V N 2.204 122.161 119.914 0.072 0.000 2.498 88 V HA 0.082 4.209 4.120 0.011 0.000 0.279 88 V C 1.242 177.333 176.094 -0.005 0.000 1.048 88 V CA -0.310 62.003 62.300 0.020 0.000 0.967 88 V CB 1.738 33.610 31.823 0.081 0.000 0.988 88 V HN 0.400 nan 8.190 nan 0.000 0.473 89 V N 2.816 122.686 119.914 -0.074 0.000 2.685 89 V HA 0.185 4.311 4.120 0.011 0.000 0.244 89 V C 0.251 176.304 176.094 -0.069 0.000 1.054 89 V CA 1.386 63.656 62.300 -0.050 0.000 1.076 89 V CB 0.445 32.229 31.823 -0.064 0.000 0.725 89 V HN 1.077 nan 8.190 nan 0.000 0.467 90 D N -1.954 118.380 120.400 -0.110 0.000 2.751 90 D HA 0.322 4.968 4.640 0.011 0.000 0.236 90 D C -1.473 174.810 176.300 -0.029 0.000 1.196 90 D CA -0.328 53.640 54.000 -0.053 0.000 0.741 90 D CB 1.129 41.892 40.800 -0.062 0.000 1.474 90 D HN 0.052 nan 8.370 nan 0.000 0.452 91 I N 1.510 122.114 120.570 0.057 0.000 2.498 91 I HA 0.502 4.678 4.170 0.011 0.000 0.290 91 I C -0.546 175.635 176.117 0.106 0.000 1.032 91 I CA -0.675 60.697 61.300 0.120 0.000 1.073 91 I CB 2.169 40.304 38.000 0.224 0.000 1.251 91 I HN 0.162 nan 8.210 nan 0.000 0.426 92 S N 4.653 120.394 115.700 0.068 0.000 2.746 92 S HA 0.329 4.805 4.470 0.011 0.000 0.273 92 S C -0.453 174.162 174.600 0.025 0.000 1.172 92 S CA -0.455 57.781 58.200 0.061 0.000 1.116 92 S CB 1.589 64.802 63.200 0.022 0.000 1.057 92 S HN 0.276 nan 8.310 nan 0.000 0.483 93 V N 3.380 123.349 119.914 0.092 0.000 2.455 93 V HA 0.298 4.425 4.120 0.011 0.000 0.273 93 V C 0.909 176.918 176.094 -0.142 0.000 1.045 93 V CA -0.041 62.227 62.300 -0.053 0.000 0.976 93 V CB 1.379 33.220 31.823 0.029 0.000 0.993 93 V HN 0.827 nan 8.190 nan 0.000 0.475 94 S N 6.449 122.025 115.700 -0.207 0.000 2.608 94 S HA 0.252 4.728 4.470 0.011 0.000 0.261 94 S C -1.275 173.030 174.600 -0.492 0.000 1.314 94 S CA -0.959 57.134 58.200 -0.179 0.000 0.992 94 S CB 1.074 64.207 63.200 -0.113 0.000 0.935 94 S HN 0.593 nan 8.310 nan 0.000 0.564 95 P HA -0.143 nan 4.420 nan 0.000 0.213 95 P C 0.708 177.856 177.300 -0.253 0.000 1.170 95 P CA 1.575 64.566 63.100 -0.181 0.000 0.902 95 P CB -0.261 31.549 31.700 0.185 0.000 0.789 96 D N -1.548 118.770 120.400 -0.137 0.000 2.411 96 D HA -0.024 4.623 4.640 0.011 0.000 0.226 96 D C 1.235 177.444 176.300 -0.151 0.000 0.988 96 D CA 1.166 55.102 54.000 -0.105 0.000 0.938 96 D CB -1.270 39.490 40.800 -0.067 0.000 0.883 96 D HN 0.353 nan 8.370 nan 0.000 0.525 97 G N -1.421 107.225 108.800 -0.256 0.000 2.131 97 G HA2 -0.234 3.733 3.960 0.011 0.000 0.223 97 G HA3 -0.234 3.733 3.960 0.011 0.000 0.223 97 G C 0.209 174.952 174.900 -0.262 0.000 0.990 97 G CA 0.098 45.046 45.100 -0.253 0.000 0.671 97 G HN 0.482 nan 8.290 nan 0.000 0.521 98 T N 0.898 115.295 114.554 -0.262 0.000 2.832 98 T HA 0.513 4.869 4.350 0.011 0.000 0.296 98 T C 0.610 175.095 174.700 -0.358 0.000 0.968 98 T CA 0.052 61.990 62.100 -0.270 0.000 1.107 98 T CB 1.455 70.223 68.868 -0.167 0.000 0.916 98 T HN 0.600 nan 8.240 nan 0.000 0.517 99 V N 5.261 124.832 119.914 -0.571 0.000 2.472 99 V HA 0.452 4.579 4.120 0.011 0.000 0.290 99 V C -0.011 175.820 176.094 -0.438 0.000 1.037 99 V CA -0.899 61.001 62.300 -0.666 0.000 0.908 99 V CB 1.702 32.670 31.823 -1.425 0.000 0.985 99 V HN 0.685 nan 8.190 nan 0.000 0.454 100 Q N 3.315 122.988 119.800 -0.211 0.000 2.413 100 Q HA 0.361 4.707 4.340 0.011 0.000 0.258 100 Q C -1.459 174.569 176.000 0.046 0.000 1.037 100 Q CA -0.391 55.375 55.803 -0.061 0.000 0.764 100 Q CB 2.115 30.825 28.738 -0.047 0.000 1.217 100 Q HN 0.808 nan 8.270 nan 0.000 0.490 101 Y N 2.924 123.228 120.300 0.006 0.000 2.361 101 Y HA 0.556 5.112 4.550 0.011 0.000 0.332 101 Y C -1.383 174.545 175.900 0.046 0.000 1.101 101 Y CA -1.055 57.094 58.100 0.082 0.000 1.137 101 Y CB 0.947 39.556 38.460 0.249 0.000 1.207 101 Y HN 0.523 nan 8.280 nan 0.000 0.463 102 L N 6.566 127.398 121.223 -0.652 0.000 2.528 102 L HA 0.387 4.733 4.340 0.011 0.000 0.267 102 L C -1.308 175.182 176.870 -0.633 0.000 0.961 102 L CA -0.261 54.236 54.840 -0.571 0.000 0.866 102 L CB 1.576 43.380 42.059 -0.424 0.000 1.248 102 L HN 0.820 nan 8.230 nan 0.000 0.404 103 E N 3.594 123.528 120.200 -0.443 0.000 2.316 103 E HA 0.636 4.992 4.350 0.011 0.000 0.258 103 E C -0.791 175.966 176.600 0.260 0.000 0.952 103 E CA -1.158 55.178 56.400 -0.106 0.000 0.818 103 E CB 1.790 31.495 29.700 0.008 0.000 1.260 103 E HN 0.380 nan 8.360 nan 0.000 0.416 104 R N 1.629 122.319 120.500 0.316 0.000 2.629 104 R HA 0.181 4.527 4.340 0.011 0.000 0.275 104 R C -1.341 175.082 176.300 0.205 0.000 1.719 104 R CA -0.464 55.852 56.100 0.360 0.000 1.472 104 R CB 0.185 30.663 30.300 0.296 0.000 1.237 104 R HN 0.569 nan 8.270 nan 0.000 0.589 105 F N 0.909 120.893 119.950 0.057 0.000 2.368 105 F HA 0.676 5.209 4.527 0.011 0.000 0.308 105 F C -0.108 175.651 175.800 -0.067 0.000 1.198 105 F CA -1.055 56.923 58.000 -0.037 0.000 1.130 105 F CB 0.802 39.724 39.000 -0.130 0.000 1.300 105 F HN 0.215 nan 8.300 nan 0.000 0.537 106 S N 0.406 116.002 115.700 -0.174 0.000 2.652 106 S HA 0.827 5.303 4.470 0.011 0.000 0.273 106 S C -1.183 173.347 174.600 -0.117 0.000 1.172 106 S CA -0.166 57.875 58.200 -0.266 0.000 1.009 106 S CB 0.630 63.749 63.200 -0.136 0.000 1.094 106 S HN 1.606 nan 8.310 nan 0.000 0.471 107 A N 2.816 125.545 122.820 -0.152 0.000 2.556 107 A HA 0.897 5.224 4.320 0.011 0.000 0.294 107 A C -0.473 176.967 177.584 -0.239 0.000 1.091 107 A CA -1.157 50.790 52.037 -0.150 0.000 0.704 107 A CB 1.519 20.418 19.000 -0.169 0.000 1.300 107 A HN 1.119 nan 8.150 nan 0.000 0.406 108 R N 0.985 121.351 120.500 -0.224 0.000 2.312 108 R HA 0.645 4.991 4.340 0.011 0.000 0.311 108 R C -1.595 174.509 176.300 -0.326 0.000 1.004 108 R CA -0.275 55.636 56.100 -0.315 0.000 0.902 108 R CB 1.012 31.186 30.300 -0.211 0.000 1.073 108 R HN 0.368 nan 8.270 nan 0.000 0.457 109 V N 5.595 125.174 119.914 -0.558 0.000 2.459 109 V HA 0.282 4.408 4.120 0.011 0.000 0.295 109 V C 0.098 176.014 176.094 -0.297 0.000 1.029 109 V CA -0.919 61.091 62.300 -0.482 0.000 0.874 109 V CB 1.606 32.913 31.823 -0.861 0.000 0.985 109 V HN 0.754 nan 8.190 nan 0.000 0.438 110 L N 4.223 125.386 121.223 -0.099 0.000 2.352 110 L HA 0.458 4.804 4.340 0.011 0.000 0.272 110 L C 0.306 177.211 176.870 0.059 0.000 1.109 110 L CA 0.280 55.118 54.840 -0.004 0.000 0.952 110 L CB 0.750 42.816 42.059 0.013 0.000 1.314 110 L HN 0.771 nan 8.230 nan 0.000 0.427 111 S N 5.513 121.287 115.700 0.123 0.000 2.472 111 S HA 0.653 5.129 4.470 0.011 0.000 0.303 111 S C -2.475 172.179 174.600 0.089 0.000 1.099 111 S CA -1.506 56.771 58.200 0.129 0.000 1.077 111 S CB 1.504 64.796 63.200 0.153 0.000 1.031 111 S HN 0.331 nan 8.310 nan 0.000 0.487 112 P HA 0.361 nan 4.420 nan 0.000 0.274 112 P C -1.170 176.108 177.300 -0.037 0.000 1.237 112 P CA -0.453 62.679 63.100 0.052 0.000 0.793 112 P CB 0.580 32.323 31.700 0.072 0.000 0.977 113 L N 0.660 121.823 121.223 -0.101 0.000 2.333 113 L HA 0.526 4.872 4.340 0.011 0.000 0.263 113 L C -0.005 176.638 176.870 -0.379 0.000 1.014 113 L CA -0.670 53.977 54.840 -0.321 0.000 0.820 113 L CB 1.675 43.413 42.059 -0.535 0.000 1.352 113 L HN 0.215 nan 8.230 nan 0.000 0.421 114 D N -0.056 120.113 120.400 -0.384 0.000 2.464 114 D HA 0.342 4.989 4.640 0.011 0.000 0.243 114 D C -0.163 176.049 176.300 -0.147 0.000 1.104 114 D CA -0.249 53.614 54.000 -0.228 0.000 0.883 114 D CB 0.515 41.196 40.800 -0.200 0.000 1.050 114 D HN 0.299 nan 8.370 nan 0.000 0.524 115 F N 1.722 121.871 119.950 0.333 0.000 2.769 115 F HA 0.227 4.760 4.527 0.011 0.000 0.304 115 F C 2.257 178.292 175.800 0.392 0.000 1.158 115 F CA -0.234 57.990 58.000 0.373 0.000 1.398 115 F CB 0.045 39.224 39.000 0.297 0.000 1.094 115 F HN 0.275 nan 8.300 nan 0.000 0.553 116 R N 0.647 121.371 120.500 0.373 0.000 2.105 116 R HA -0.082 4.264 4.340 0.011 0.000 0.239 116 R C 1.401 177.759 176.300 0.096 0.000 1.135 116 R CA 1.267 57.465 56.100 0.164 0.000 0.967 116 R CB -0.037 30.154 30.300 -0.182 0.000 0.861 116 R HN 0.234 nan 8.270 nan 0.000 0.442 117 R N -0.535 120.016 120.500 0.086 0.000 2.515 117 R HA 0.012 4.358 4.340 0.011 0.000 0.294 117 R C 0.452 176.974 176.300 0.369 0.000 1.021 117 R CA -0.234 55.928 56.100 0.103 0.000 1.081 117 R CB 0.062 30.119 30.300 -0.406 0.000 1.263 117 R HN 0.196 nan 8.270 nan 0.000 0.557 118 Y N 3.306 123.828 120.300 0.370 0.000 1.971 118 Y HA -0.360 4.197 4.550 0.010 0.000 0.181 118 Y C -1.133 174.889 175.900 0.203 0.000 1.167 118 Y CA 2.724 61.048 58.100 0.373 0.000 0.869 118 Y CB -1.614 37.088 38.460 0.403 0.000 0.693 118 Y HN 0.079 nan 8.280 nan 0.000 0.587 119 P HA -0.057 nan 4.420 nan 0.000 0.223 119 P C -0.030 176.655 177.300 -1.026 0.000 1.151 119 P CA 1.656 64.144 63.100 -1.020 0.000 0.787 119 P CB -0.206 31.032 31.700 -0.769 0.000 0.788 120 F N 0.960 120.843 119.950 -0.112 0.000 2.532 120 F HA 0.264 4.797 4.527 0.010 0.000 0.313 120 F C 0.285 175.981 175.800 -0.174 0.000 1.301 120 F CA -1.221 56.688 58.000 -0.152 0.000 1.154 120 F CB 0.010 38.989 39.000 -0.035 0.000 1.335 120 F HN -0.147 nan 8.300 nan 0.000 0.542 121 D N -0.733 119.635 120.400 -0.053 0.000 2.342 121 D HA 0.472 5.118 4.640 0.011 0.000 0.243 121 D C -0.617 175.704 176.300 0.035 0.000 1.019 121 D CA -0.652 53.336 54.000 -0.020 0.000 0.864 121 D CB 2.099 42.936 40.800 0.061 0.000 1.315 121 D HN -0.034 nan 8.370 nan 0.000 0.468 122 S N 0.597 116.314 115.700 0.028 0.000 2.537 122 S HA 0.470 4.947 4.470 0.011 0.000 0.301 122 S C -0.638 173.989 174.600 0.045 0.000 1.092 122 S CA -0.705 57.546 58.200 0.086 0.000 1.048 122 S CB 1.454 64.668 63.200 0.024 0.000 1.053 122 S HN 0.357 nan 8.310 nan 0.000 0.501 123 Q N 0.935 120.756 119.800 0.033 0.000 2.416 123 Q HA 0.542 4.889 4.340 0.011 0.000 0.279 123 Q C -0.607 175.275 176.000 -0.197 0.000 1.101 123 Q CA -0.564 55.161 55.803 -0.129 0.000 0.830 123 Q CB 1.906 30.475 28.738 -0.281 0.000 1.402 123 Q HN 0.660 nan 8.270 nan 0.000 0.445 124 T N 0.627 115.027 114.554 -0.256 0.000 3.077 124 T HA 0.501 4.857 4.350 0.011 0.000 0.359 124 T C -0.637 173.747 174.700 -0.527 0.000 1.108 124 T CA -0.426 61.484 62.100 -0.316 0.000 1.170 124 T CB -0.476 68.268 68.868 -0.206 0.000 1.045 124 T HN 0.368 nan 8.240 nan 0.000 0.505 125 L N 4.723 125.625 121.223 -0.534 0.000 2.436 125 L HA 0.536 4.882 4.340 0.011 0.000 0.265 125 L C 0.636 177.194 176.870 -0.520 0.000 1.168 125 L CA -0.792 53.737 54.840 -0.520 0.000 0.815 125 L CB 0.480 42.096 42.059 -0.738 0.000 1.109 125 L HN 0.550 nan 8.230 nan 0.000 0.462 126 H N 2.875 121.923 119.070 -0.038 0.000 2.572 126 H HA 0.596 5.158 4.556 0.011 0.000 0.359 126 H C -0.682 174.538 175.328 -0.181 0.000 1.134 126 H CA -0.535 55.418 56.048 -0.158 0.000 1.187 126 H CB 2.540 32.041 29.762 -0.436 0.000 1.597 126 H HN 0.388 nan 8.280 nan 0.000 0.524 127 I N 1.956 122.530 120.570 0.007 0.000 2.608 127 I HA 0.096 4.273 4.170 0.011 0.000 0.295 127 I C -0.287 175.826 176.117 -0.007 0.000 1.049 127 I CA -0.572 60.748 61.300 0.033 0.000 1.063 127 I CB 1.928 40.085 38.000 0.261 0.000 1.248 127 I HN 0.462 nan 8.210 nan 0.000 0.424 128 Y N 3.887 124.203 120.300 0.026 0.000 2.439 128 Y HA 0.371 4.928 4.550 0.011 0.000 0.281 128 Y C 0.168 175.987 175.900 -0.134 0.000 1.145 128 Y CA -0.290 57.804 58.100 -0.009 0.000 1.252 128 Y CB 0.114 38.594 38.460 0.034 0.000 1.271 128 Y HN 0.286 nan 8.280 nan 0.000 0.516 129 L N 0.900 122.030 121.223 -0.154 0.000 2.805 129 L HA -0.192 4.154 4.340 0.011 0.000 0.688 129 L C -0.495 176.360 176.870 -0.026 0.000 1.050 129 L CA 0.140 54.852 54.840 -0.212 0.000 1.362 129 L CB -1.836 40.080 42.059 -0.238 0.000 1.968 129 L HN 0.197 nan 8.230 nan 0.000 0.923 130 I N -0.700 119.872 120.570 0.002 0.000 3.223 130 I HA 0.904 5.080 4.170 0.011 0.000 0.317 130 I C 0.356 176.474 176.117 0.001 0.000 1.050 130 I CA -1.142 60.175 61.300 0.029 0.000 1.069 130 I CB 1.894 39.918 38.000 0.041 0.000 1.406 130 I HN 0.188 nan 8.210 nan 0.000 0.596 131 V N 1.904 121.825 119.914 0.011 0.000 2.775 131 V HA 0.381 4.507 4.120 0.011 0.000 0.295 131 V C -0.951 175.146 176.094 0.006 0.000 1.226 131 V CA -0.438 61.854 62.300 -0.014 0.000 0.934 131 V CB 1.768 33.569 31.823 -0.037 0.000 1.056 131 V HN 0.895 nan 8.190 nan 0.000 0.436 132 R N 3.741 124.240 120.500 -0.001 0.000 2.500 132 R HA 0.782 5.128 4.340 0.011 0.000 0.277 132 R C -0.126 176.183 176.300 0.015 0.000 1.026 132 R CA -0.171 55.935 56.100 0.011 0.000 1.058 132 R CB 1.736 32.038 30.300 0.004 0.000 1.078 132 R HN 0.839 nan 8.270 nan 0.000 0.509 133 S N 0.855 116.566 115.700 0.018 0.000 2.745 133 S HA 0.424 4.900 4.470 0.011 0.000 0.292 133 S C 0.340 174.950 174.600 0.017 0.000 1.133 133 S CA -0.979 57.232 58.200 0.019 0.000 0.998 133 S CB 1.974 65.179 63.200 0.008 0.000 1.087 133 S HN 0.467 nan 8.310 nan 0.000 0.551 134 V N 0.247 120.168 119.914 0.011 0.000 4.233 134 V HA 0.234 4.360 4.120 0.011 0.000 0.183 134 V C 0.626 176.712 176.094 -0.013 0.000 1.097 134 V CA 0.417 62.721 62.300 0.007 0.000 1.385 134 V CB -0.498 31.342 31.823 0.027 0.000 1.805 134 V HN 0.955 nan 8.190 nan 0.000 0.496 135 D N -1.112 119.268 120.400 -0.033 0.000 2.510 135 D HA 0.121 4.767 4.640 0.011 0.000 0.234 135 D C 0.210 176.476 176.300 -0.056 0.000 1.178 135 D CA 0.299 54.275 54.000 -0.041 0.000 0.816 135 D CB 0.330 41.103 40.800 -0.045 0.000 1.143 135 D HN 0.402 nan 8.370 nan 0.000 0.526 136 T N 0.833 115.343 114.554 -0.073 0.000 2.823 136 T HA 0.481 4.837 4.350 0.011 0.000 0.279 136 T C -0.159 174.512 174.700 -0.049 0.000 0.998 136 T CA -0.883 61.172 62.100 -0.075 0.000 0.994 136 T CB 1.789 70.585 68.868 -0.120 0.000 0.960 136 T HN -0.098 nan 8.240 nan 0.000 0.448 137 R N 2.420 122.899 120.500 -0.036 0.000 2.594 137 R HA 0.315 4.662 4.340 0.011 0.000 0.272 137 R C -0.340 175.950 176.300 -0.016 0.000 1.074 137 R CA -0.413 55.674 56.100 -0.021 0.000 1.105 137 R CB -0.092 30.196 30.300 -0.021 0.000 1.008 137 R HN 0.594 nan 8.270 nan 0.000 0.472 138 N N 1.452 120.150 118.700 -0.004 0.000 2.417 138 N HA 0.386 5.133 4.740 0.011 0.000 0.274 138 N C -0.620 174.887 175.510 -0.005 0.000 0.987 138 N CA -0.267 52.785 53.050 0.003 0.000 0.912 138 N CB 1.501 39.996 38.487 0.015 0.000 1.177 138 N HN 0.347 nan 8.380 nan 0.000 0.490 139 I N 2.483 123.051 120.570 -0.004 0.000 2.377 139 I HA 0.333 4.509 4.170 0.011 0.000 0.293 139 I C 0.076 176.194 176.117 0.002 0.000 0.987 139 I CA -1.167 60.125 61.300 -0.013 0.000 1.185 139 I CB 1.289 39.277 38.000 -0.019 0.000 1.341 139 I HN 0.218 nan 8.210 nan 0.000 0.455 140 V N 5.311 125.223 119.914 -0.003 0.000 2.904 140 V HA 0.680 4.806 4.120 0.011 0.000 0.305 140 V C -0.312 175.788 176.094 0.010 0.000 1.067 140 V CA -0.587 61.721 62.300 0.014 0.000 1.044 140 V CB 1.890 33.721 31.823 0.013 0.000 1.050 140 V HN 0.688 nan 8.190 nan 0.000 0.475 141 L N 1.112 122.354 121.223 0.031 0.000 2.710 141 L HA 0.763 5.109 4.340 0.011 0.000 0.260 141 L C -0.322 176.572 176.870 0.040 0.000 0.993 141 L CA -0.643 54.206 54.840 0.015 0.000 0.877 141 L CB 2.061 44.122 42.059 0.003 0.000 1.461 141 L HN 1.041 nan 8.230 nan 0.000 0.413 142 A N 1.741 124.568 122.820 0.011 0.000 2.327 142 A HA 0.660 4.986 4.320 0.011 0.000 0.283 142 A C -0.884 176.727 177.584 0.044 0.000 1.127 142 A CA -0.321 51.737 52.037 0.035 0.000 0.810 142 A CB 1.097 20.061 19.000 -0.060 0.000 1.066 142 A HN 0.342 nan 8.150 nan 0.000 0.492 143 V N 3.368 123.330 119.914 0.081 0.000 2.293 143 V HA 0.154 4.281 4.120 0.011 0.000 0.275 143 V C -0.157 175.981 176.094 0.072 0.000 1.021 143 V CA -0.410 61.931 62.300 0.068 0.000 0.815 143 V CB 1.068 32.936 31.823 0.076 0.000 1.025 143 V HN 0.952 nan 8.190 nan 0.000 0.448 144 D N 3.885 124.313 120.400 0.046 0.000 2.392 144 D HA -0.025 4.621 4.640 0.011 0.000 0.228 144 D C 1.558 177.897 176.300 0.065 0.000 1.003 144 D CA 0.690 54.716 54.000 0.043 0.000 0.917 144 D CB 0.461 41.270 40.800 0.014 0.000 0.890 144 D HN 0.493 nan 8.370 nan 0.000 0.532 145 L N -0.221 121.045 121.223 0.071 0.000 2.477 145 L HA 0.069 4.415 4.340 0.011 0.000 0.220 145 L C 1.503 178.439 176.870 0.109 0.000 1.106 145 L CA 0.563 55.450 54.840 0.078 0.000 0.851 145 L CB 0.257 42.349 42.059 0.054 0.000 0.994 145 L HN -0.216 nan 8.230 nan 0.000 0.462 146 E N -0.413 119.862 120.200 0.124 0.000 2.476 146 E HA -0.016 4.340 4.350 0.011 0.000 0.196 146 E C 1.570 178.315 176.600 0.241 0.000 1.029 146 E CA -0.012 56.489 56.400 0.168 0.000 0.896 146 E CB 0.415 30.193 29.700 0.130 0.000 1.012 146 E HN 0.067 nan 8.360 nan 0.000 0.475 147 K N 0.643 121.165 120.400 0.203 0.000 2.380 147 K HA 0.018 4.345 4.320 0.011 0.000 0.198 147 K C 1.197 177.879 176.600 0.135 0.000 1.070 147 K CA 0.621 57.019 56.287 0.186 0.000 1.040 147 K CB 0.615 33.201 32.500 0.143 0.000 0.903 147 K HN 0.137 nan 8.250 nan 0.000 0.549 148 V N 0.258 120.279 119.914 0.177 0.000 3.362 148 V HA 0.047 4.173 4.120 0.011 0.000 0.275 148 V C 0.992 177.220 176.094 0.224 0.000 1.208 148 V CA 0.539 62.948 62.300 0.181 0.000 1.195 148 V CB -2.090 29.850 31.823 0.195 0.000 0.843 148 V HN 0.208 nan 8.190 nan 0.000 0.556 149 G N 1.087 110.055 108.800 0.279 0.000 2.097 149 G HA2 0.250 4.216 3.960 0.011 0.000 0.256 149 G HA3 0.250 4.216 3.960 0.011 0.000 0.256 149 G C -0.095 174.807 174.900 0.004 0.000 1.082 149 G CA 0.635 45.799 45.100 0.108 0.000 0.956 149 G HN 0.925 nan 8.290 nan 0.000 0.420 150 K N 2.104 122.120 120.400 -0.641 0.000 3.136 150 K HA -0.081 4.245 4.320 0.011 0.000 0.392 150 K C -0.752 175.579 176.600 -0.449 0.000 1.300 150 K CA -0.570 55.504 56.287 -0.355 0.000 1.021 150 K CB -0.239 32.241 32.500 -0.033 0.000 1.235 150 K HN 0.647 nan 8.250 nan 0.000 0.439 151 N N 0.864 119.384 118.700 -0.299 0.000 2.374 151 N HA 0.172 4.918 4.740 0.011 0.000 0.284 151 N C -0.244 175.254 175.510 -0.021 0.000 1.280 151 N CA -0.391 52.614 53.050 -0.076 0.000 0.963 151 N CB 0.501 38.988 38.487 -0.001 0.000 1.141 151 N HN 0.440 nan 8.380 nan 0.000 0.565 152 D N -0.244 120.167 120.400 0.018 0.000 2.427 152 D HA 0.131 4.778 4.640 0.011 0.000 0.224 152 D C -0.647 175.637 176.300 -0.026 0.000 1.157 152 D CA 0.407 54.408 54.000 0.002 0.000 0.828 152 D CB 0.192 41.003 40.800 0.017 0.000 0.974 152 D HN 0.355 nan 8.370 nan 0.000 0.498 153 D N -0.217 120.163 120.400 -0.034 0.000 2.556 153 D HA 0.033 4.679 4.640 0.011 0.000 0.237 153 D C 0.337 176.603 176.300 -0.056 0.000 1.296 153 D CA -0.025 53.935 54.000 -0.066 0.000 0.807 153 D CB 1.485 42.257 40.800 -0.048 0.000 1.084 153 D HN -0.020 nan 8.370 nan 0.000 0.510 154 V N 0.548 120.443 119.914 -0.032 0.000 2.485 154 V HA 0.141 4.267 4.120 0.011 0.000 0.287 154 V C 1.318 177.462 176.094 0.083 0.000 1.022 154 V CA -0.180 62.125 62.300 0.008 0.000 1.067 154 V CB 0.010 31.809 31.823 -0.041 0.000 0.967 154 V HN -0.031 nan 8.190 nan 0.000 0.479 155 F N 3.658 123.609 119.950 0.002 0.000 2.123 155 F HA 0.316 4.849 4.527 0.011 0.000 0.276 155 F C 1.159 176.984 175.800 0.042 0.000 1.198 155 F CA 0.129 58.145 58.000 0.027 0.000 1.102 155 F CB 0.252 39.280 39.000 0.046 0.000 1.023 155 F HN 0.520 nan 8.300 nan 0.000 0.506 156 L N 2.335 123.747 121.223 0.315 0.000 3.523 156 L HA -0.162 4.184 4.340 0.011 0.000 0.668 156 L C -0.172 176.824 176.870 0.211 0.000 1.211 156 L CA 0.631 55.553 54.840 0.136 0.000 1.096 156 L CB -2.143 39.948 42.059 0.054 0.000 1.617 156 L HN 0.532 nan 8.230 nan 0.000 0.873 157 T N 0.061 114.601 114.554 -0.023 0.000 2.891 157 T HA 0.413 4.769 4.350 0.011 0.000 0.296 157 T C 1.519 176.340 174.700 0.203 0.000 1.025 157 T CA 0.299 62.414 62.100 0.026 0.000 1.149 157 T CB 0.801 69.561 68.868 -0.180 0.000 1.007 157 T HN 2.214 nan 8.240 nan 0.000 0.528 158 G N 1.709 110.589 108.800 0.133 0.000 2.160 158 G HA2 -0.202 3.764 3.960 0.011 0.000 0.251 158 G HA3 -0.202 3.764 3.960 0.011 0.000 0.251 158 G C -0.361 174.387 174.900 -0.253 0.000 1.008 158 G CA -0.045 45.033 45.100 -0.036 0.000 0.724 158 G HN 0.875 nan 8.290 nan 0.000 0.514 159 W N -0.221 121.080 121.300 0.002 0.000 3.259 159 W HA 0.494 5.161 4.660 0.011 0.000 0.331 159 W C -0.753 175.756 176.519 -0.016 0.000 1.144 159 W CA -1.002 56.328 57.345 -0.024 0.000 1.227 159 W CB 1.252 30.685 29.460 -0.044 0.000 1.371 159 W HN -0.023 nan 8.180 nan 0.000 0.491 160 D N 3.330 123.844 120.400 0.190 0.000 2.277 160 D HA 0.308 4.954 4.640 0.011 0.000 0.249 160 D C -0.073 176.301 176.300 0.123 0.000 1.134 160 D CA -0.003 54.067 54.000 0.116 0.000 0.863 160 D CB 1.388 42.223 40.800 0.058 0.000 1.143 160 D HN 0.212 nan 8.370 nan 0.000 0.458 161 I N 2.407 123.021 120.570 0.074 0.000 2.312 161 I HA 0.023 4.199 4.170 0.011 0.000 0.291 161 I C 1.354 177.484 176.117 0.021 0.000 1.031 161 I CA -0.239 61.076 61.300 0.025 0.000 1.293 161 I CB 1.193 39.188 38.000 -0.008 0.000 1.403 161 I HN 0.226 nan 8.210 nan 0.000 0.484 162 E N 3.225 123.435 120.200 0.016 0.000 2.075 162 E HA 0.026 4.382 4.350 0.011 0.000 0.190 162 E C -0.181 176.436 176.600 0.028 0.000 0.969 162 E CA 0.680 57.093 56.400 0.022 0.000 0.815 162 E CB 0.391 30.103 29.700 0.020 0.000 0.776 162 E HN 0.714 nan 8.360 nan 0.000 0.457 163 S N -1.008 114.715 115.700 0.037 0.000 2.586 163 S HA 0.260 4.737 4.470 0.011 0.000 0.296 163 S C -1.190 173.506 174.600 0.160 0.000 1.120 163 S CA -0.827 57.419 58.200 0.076 0.000 0.927 163 S CB -0.460 62.771 63.200 0.051 0.000 1.114 163 S HN 0.160 nan 8.310 nan 0.000 0.453 164 F N 4.260 124.204 119.950 -0.010 0.000 2.350 164 F HA 0.556 5.089 4.527 0.011 0.000 0.365 164 F C 0.776 176.603 175.800 0.045 0.000 1.122 164 F CA -0.050 57.960 58.000 0.017 0.000 1.139 164 F CB 0.798 39.811 39.000 0.021 0.000 1.220 164 F HN 0.971 nan 8.300 nan 0.000 0.499 165 T N 2.494 117.028 114.554 -0.033 0.000 2.718 165 T HA 0.926 5.282 4.350 0.011 0.000 0.267 165 T C -0.744 173.779 174.700 -0.295 0.000 0.957 165 T CA -0.887 61.116 62.100 -0.162 0.000 1.025 165 T CB 1.812 70.645 68.868 -0.058 0.000 1.355 165 T HN 0.722 nan 8.240 nan 0.000 0.572 166 A N -0.002 122.648 122.820 -0.284 0.000 2.594 166 A HA 0.611 4.937 4.320 0.011 0.000 0.296 166 A C -0.935 176.487 177.584 -0.270 0.000 1.061 166 A CA -0.822 50.970 52.037 -0.409 0.000 0.689 166 A CB 1.355 19.796 19.000 -0.932 0.000 1.280 166 A HN 0.933 nan 8.150 nan 0.000 0.406 167 V N 3.867 123.655 119.914 -0.211 0.000 2.381 167 V HA 0.117 4.243 4.120 0.011 0.000 0.257 167 V C 1.900 177.900 176.094 -0.157 0.000 1.057 167 V CA 0.535 62.754 62.300 -0.135 0.000 1.013 167 V CB 0.018 31.793 31.823 -0.079 0.000 1.069 167 V HN 1.192 nan 8.190 nan 0.000 0.484 168 V N 2.765 122.599 119.914 -0.133 0.000 2.282 168 V HA -0.154 3.972 4.120 0.011 0.000 0.249 168 V C 1.195 177.231 176.094 -0.097 0.000 1.057 168 V CA 1.197 63.428 62.300 -0.115 0.000 1.032 168 V CB -0.654 31.119 31.823 -0.082 0.000 0.645 168 V HN 0.701 nan 8.190 nan 0.000 0.447 169 K N 2.966 123.312 120.400 -0.089 0.000 2.378 169 K HA 0.327 4.654 4.320 0.011 0.000 0.288 169 K C -2.251 174.286 176.600 -0.106 0.000 1.057 169 K CA -1.407 54.828 56.287 -0.088 0.000 0.971 169 K CB 0.633 33.085 32.500 -0.081 0.000 0.975 169 K HN 0.450 nan 8.250 nan 0.000 0.475 170 P HA 0.118 nan 4.420 nan 0.000 0.274 170 P C -1.028 176.153 177.300 -0.198 0.000 1.246 170 P CA -0.581 62.440 63.100 -0.131 0.000 0.795 170 P CB 0.770 32.407 31.700 -0.104 0.000 1.006 171 A N 1.956 124.607 122.820 -0.281 0.000 2.256 171 A HA 0.426 4.753 4.320 0.011 0.000 0.317 171 A C -0.411 176.723 177.584 -0.750 0.000 1.318 171 A CA -0.534 51.205 52.037 -0.497 0.000 0.894 171 A CB -0.511 18.162 19.000 -0.544 0.000 1.165 171 A HN 0.436 nan 8.150 nan 0.000 0.525 172 N N 2.159 120.502 118.700 -0.596 0.000 2.437 172 N HA 0.602 5.349 4.740 0.011 0.000 0.259 172 N C -0.972 174.238 175.510 -0.500 0.000 0.983 172 N CA -0.008 52.762 53.050 -0.467 0.000 0.937 172 N CB 0.619 38.976 38.487 -0.216 0.000 1.122 172 N HN 0.483 nan 8.380 nan 0.000 0.499 173 F N 0.236 120.153 119.950 -0.055 0.000 2.457 173 F HA 0.735 5.268 4.527 0.011 0.000 0.330 173 F C 0.833 176.609 175.800 -0.040 0.000 1.069 173 F CA -1.428 56.542 58.000 -0.050 0.000 1.009 173 F CB 0.856 39.822 39.000 -0.055 0.000 1.276 173 F HN 0.279 nan 8.300 nan 0.000 0.492 174 A N 1.800 124.732 122.820 0.188 0.000 2.258 174 A HA 0.674 5.000 4.320 0.011 0.000 0.316 174 A C -1.525 176.109 177.584 0.083 0.000 1.279 174 A CA -0.445 51.653 52.037 0.100 0.000 0.876 174 A CB 0.561 19.592 19.000 0.052 0.000 1.170 174 A HN 0.624 nan 8.150 nan 0.000 0.520 175 L N 2.397 123.651 121.223 0.053 0.000 2.401 175 L HA 0.456 4.803 4.340 0.011 0.000 0.263 175 L C -0.100 176.766 176.870 -0.006 0.000 1.004 175 L CA 0.211 55.051 54.840 -0.001 0.000 0.881 175 L CB -0.099 41.932 42.059 -0.047 0.000 1.219 175 L HN 0.923 nan 8.230 nan 0.000 0.441 176 E N 2.911 123.106 120.200 -0.008 0.000 2.266 176 E HA -0.253 4.103 4.350 0.011 0.000 0.209 176 E C -0.295 176.304 176.600 -0.002 0.000 1.286 176 E CA 0.740 57.135 56.400 -0.008 0.000 0.677 176 E CB -1.132 28.560 29.700 -0.014 0.000 1.173 176 E HN 0.898 nan 8.360 nan 0.000 0.384 177 D N -0.548 119.853 120.400 0.001 0.000 2.792 177 D HA -0.230 4.416 4.640 0.011 0.000 0.231 177 D C -0.178 176.124 176.300 0.003 0.000 1.160 177 D CA 1.713 55.715 54.000 0.002 0.000 0.697 177 D CB -0.224 40.575 40.800 -0.001 0.000 1.070 177 D HN 0.394 nan 8.370 nan 0.000 0.426 178 R N -0.209 120.296 120.500 0.008 0.000 2.523 178 R HA 0.320 4.666 4.340 0.011 0.000 0.278 178 R C -1.244 175.070 176.300 0.024 0.000 1.150 178 R CA -0.993 55.114 56.100 0.011 0.000 0.987 178 R CB 0.999 31.303 30.300 0.007 0.000 1.232 178 R HN 0.075 nan 8.270 nan 0.000 0.424 179 L N 1.071 122.308 121.223 0.024 0.000 2.380 179 L HA 0.497 4.844 4.340 0.011 0.000 0.273 179 L C -0.409 176.493 176.870 0.053 0.000 1.138 179 L CA 0.356 55.221 54.840 0.042 0.000 0.832 179 L CB 0.725 42.796 42.059 0.019 0.000 1.124 179 L HN 0.593 nan 8.230 nan 0.000 0.454 180 E N 1.684 121.950 120.200 0.110 0.000 2.299 180 E HA 0.657 5.013 4.350 0.011 0.000 0.260 180 E C -1.111 175.566 176.600 0.128 0.000 0.944 180 E CA -0.981 55.495 56.400 0.126 0.000 0.815 180 E CB 1.885 31.677 29.700 0.154 0.000 1.252 180 E HN 0.706 nan 8.360 nan 0.000 0.418 181 S N 0.900 116.651 115.700 0.086 0.000 2.672 181 S HA 0.291 4.767 4.470 0.011 0.000 0.291 181 S C -1.370 173.254 174.600 0.039 0.000 1.145 181 S CA -0.752 57.449 58.200 0.001 0.000 1.013 181 S CB 0.667 63.851 63.200 -0.028 0.000 1.017 181 S HN 0.401 nan 8.310 nan 0.000 0.487 182 K N 5.365 125.778 120.400 0.020 0.000 2.270 182 K HA 0.612 4.938 4.320 0.011 0.000 0.255 182 K C -1.413 175.169 176.600 -0.030 0.000 0.936 182 K CA -0.693 55.626 56.287 0.054 0.000 0.809 182 K CB 1.065 33.690 32.500 0.208 0.000 1.131 182 K HN 0.643 nan 8.250 nan 0.000 0.427 183 L N 1.846 123.084 121.223 0.024 0.000 2.319 183 L HA 0.361 4.707 4.340 0.011 0.000 0.267 183 L C -0.734 176.223 176.870 0.145 0.000 1.011 183 L CA -0.920 53.938 54.840 0.030 0.000 0.818 183 L CB 1.895 43.992 42.059 0.062 0.000 1.316 183 L HN 0.693 nan 8.230 nan 0.000 0.432 184 D N 0.772 121.222 120.400 0.084 0.000 2.453 184 D HA 0.241 4.887 4.640 0.011 0.000 0.238 184 D C -1.336 175.044 176.300 0.132 0.000 1.088 184 D CA -0.211 53.961 54.000 0.286 0.000 0.854 184 D CB 0.543 41.471 40.800 0.213 0.000 1.076 184 D HN 0.099 nan 8.370 nan 0.000 0.533 185 Y N 1.972 122.413 120.300 0.235 0.000 2.350 185 Y HA 0.305 4.861 4.550 0.011 0.000 0.340 185 Y C 0.673 176.764 175.900 0.319 0.000 1.006 185 Y CA -0.286 57.933 58.100 0.198 0.000 1.166 185 Y CB 1.254 39.859 38.460 0.241 0.000 1.168 185 Y HN 0.160 nan 8.280 nan 0.000 0.502 186 Q N 3.690 123.705 119.800 0.359 0.000 2.325 186 Q HA 0.365 4.711 4.340 0.011 0.000 0.262 186 Q C -1.441 174.766 176.000 0.344 0.000 0.968 186 Q CA -1.051 54.903 55.803 0.252 0.000 0.877 186 Q CB 2.055 30.873 28.738 0.133 0.000 1.253 186 Q HN 0.451 nan 8.270 nan 0.000 0.448 187 L N 4.011 125.283 121.223 0.081 0.000 2.295 187 L HA 0.349 4.695 4.340 0.011 0.000 0.281 187 L C -0.846 175.904 176.870 -0.199 0.000 1.018 187 L CA -0.108 54.686 54.840 -0.078 0.000 0.841 187 L CB 0.789 42.633 42.059 -0.359 0.000 1.218 187 L HN 0.448 nan 8.230 nan 0.000 0.424 188 R N 6.537 126.977 120.500 -0.101 0.000 2.229 188 R HA 0.616 4.962 4.340 0.011 0.000 0.328 188 R C -0.791 175.452 176.300 -0.095 0.000 1.009 188 R CA -0.437 55.599 56.100 -0.107 0.000 0.864 188 R CB 1.097 31.372 30.300 -0.043 0.000 1.085 188 R HN 0.757 nan 8.270 nan 0.000 0.453 189 I N -1.096 119.411 120.570 -0.106 0.000 2.730 189 I HA 0.478 4.654 4.170 0.011 0.000 0.298 189 I C -0.070 176.157 176.117 0.183 0.000 1.089 189 I CA -0.953 60.351 61.300 0.006 0.000 1.041 189 I CB 2.341 40.269 38.000 -0.121 0.000 1.235 189 I HN 0.380 nan 8.210 nan 0.000 0.423 190 S N 4.014 119.866 115.700 0.254 0.000 2.549 190 S HA 0.619 5.096 4.470 0.011 0.000 0.297 190 S C -0.288 174.448 174.600 0.228 0.000 1.115 190 S CA -0.803 57.540 58.200 0.237 0.000 1.059 190 S CB 1.847 65.117 63.200 0.117 0.000 1.046 190 S HN 0.885 nan 8.310 nan 0.000 0.506 191 R N 1.440 121.853 120.500 -0.145 0.000 2.582 191 R HA 0.224 4.571 4.340 0.011 0.000 0.271 191 R C -0.184 175.863 176.300 -0.423 0.000 1.078 191 R CA -0.067 55.545 56.100 -0.814 0.000 1.127 191 R CB 0.323 29.934 30.300 -1.147 0.000 1.038 191 R HN 0.804 nan 8.270 nan 0.000 0.500 192 Q N 3.843 123.322 119.800 -0.535 0.000 3.006 192 Q HA 0.077 4.424 4.340 0.011 0.000 0.260 192 Q C -1.071 174.619 176.000 -0.517 0.000 1.356 192 Q CA -0.432 55.128 55.803 -0.405 0.000 1.070 192 Q CB 0.034 28.597 28.738 -0.291 0.000 1.507 192 Q HN 0.500 nan 8.270 nan 0.000 0.568 193 Y N -0.842 119.136 120.300 -0.538 0.000 2.683 193 Y HA 0.135 4.691 4.550 0.010 0.000 0.340 193 Y C 0.375 176.201 175.900 -0.124 0.000 1.245 193 Y CA -0.163 57.539 58.100 -0.664 0.000 1.485 193 Y CB 0.271 38.325 38.460 -0.677 0.000 1.328 193 Y HN 0.486 nan 8.280 nan 0.000 0.603 194 F N 0.087 119.850 119.950 -0.311 0.000 1.812 194 F HA -0.212 4.322 4.527 0.011 0.000 0.249 194 F C 1.722 177.535 175.800 0.022 0.000 1.281 194 F CA 1.044 58.938 58.000 -0.176 0.000 1.195 194 F CB -1.167 37.632 39.000 -0.334 0.000 2.117 194 F HN 0.435 nan 8.300 nan 0.000 0.101 195 S N 0.873 116.657 115.700 0.140 0.000 2.520 195 S HA -0.172 4.305 4.470 0.011 0.000 0.249 195 S C 1.333 176.009 174.600 0.127 0.000 0.983 195 S CA 1.562 59.812 58.200 0.084 0.000 0.958 195 S CB -0.928 62.424 63.200 0.253 0.000 0.750 195 S HN 0.563 nan 8.310 nan 0.000 0.527 196 Y N 0.793 121.006 120.300 -0.145 0.000 2.544 196 Y HA 0.374 4.930 4.550 0.011 0.000 0.286 196 Y C 1.749 177.586 175.900 -0.105 0.000 1.141 196 Y CA -0.981 57.052 58.100 -0.113 0.000 1.299 196 Y CB -0.515 37.843 38.460 -0.170 0.000 1.030 196 Y HN 0.321 nan 8.280 nan 0.000 0.543 197 I N 0.036 120.589 120.570 -0.029 0.000 2.522 197 I HA -0.045 4.131 4.170 0.011 0.000 0.240 197 I C -0.647 175.377 176.117 -0.154 0.000 1.078 197 I CA 0.211 61.458 61.300 -0.087 0.000 1.422 197 I CB -1.121 36.812 38.000 -0.112 0.000 1.188 197 I HN -0.087 nan 8.210 nan 0.000 0.442 198 P HA -0.050 nan 4.420 nan 0.000 0.228 198 P C 0.676 177.933 177.300 -0.073 0.000 1.151 198 P CA 1.336 64.351 63.100 -0.141 0.000 0.770 198 P CB -0.010 31.591 31.700 -0.165 0.000 0.786 199 N N -2.085 116.576 118.700 -0.066 0.000 2.332 199 N HA 0.140 4.886 4.740 0.011 0.000 0.190 199 N C 0.923 176.474 175.510 0.069 0.000 1.117 199 N CA 0.370 53.420 53.050 0.001 0.000 0.883 199 N CB 0.801 39.271 38.487 -0.028 0.000 1.089 199 N HN 0.084 nan 8.380 nan 0.000 0.480 200 I N 0.422 120.987 120.570 -0.009 0.000 3.620 200 I HA 0.091 4.268 4.170 0.011 0.000 0.255 200 I C 1.913 177.928 176.117 -0.171 0.000 1.124 200 I CA 0.074 61.374 61.300 -0.001 0.000 1.526 200 I CB -0.654 37.344 38.000 -0.003 0.000 1.681 200 I HN -0.200 nan 8.210 nan 0.000 0.420 201 I N 1.824 122.329 120.570 -0.108 0.000 2.099 201 I HA -0.251 3.925 4.170 0.011 0.000 0.239 201 I C 2.772 178.705 176.117 -0.308 0.000 1.066 201 I CA 1.656 62.876 61.300 -0.134 0.000 1.324 201 I CB -1.157 36.845 38.000 0.003 0.000 1.037 201 I HN 0.177 nan 8.210 nan 0.000 0.401 202 L N 0.525 121.539 121.223 -0.348 0.000 1.955 202 L HA -0.184 4.162 4.340 0.011 0.000 0.213 202 L C 0.170 176.527 176.870 -0.855 0.000 1.072 202 L CA 2.289 56.735 54.840 -0.658 0.000 0.755 202 L CB -2.437 39.283 42.059 -0.564 0.000 0.888 202 L HN 0.151 nan 8.230 nan 0.000 0.432 203 P HA -0.233 nan 4.420 nan 0.000 0.216 203 P C 1.961 178.858 177.300 -0.672 0.000 1.154 203 P CA 1.692 64.550 63.100 -0.404 0.000 0.865 203 P CB -0.066 31.503 31.700 -0.219 0.000 0.789 204 M N -1.637 117.443 119.600 -0.866 0.000 2.080 204 M HA -0.187 4.300 4.480 0.011 0.000 0.260 204 M C 2.063 178.031 176.300 -0.553 0.000 1.068 204 M CA 1.907 56.743 55.300 -0.773 0.000 1.109 204 M CB -0.770 31.503 32.600 -0.545 0.000 1.342 204 M HN -0.063 nan 8.290 nan 0.000 0.405 205 L N -0.980 119.870 121.223 -0.622 0.000 1.976 205 L HA -0.237 4.110 4.340 0.011 0.000 0.209 205 L C 2.271 178.516 176.870 -1.042 0.000 1.071 205 L CA 1.615 55.932 54.840 -0.872 0.000 0.746 205 L CB -0.810 40.786 42.059 -0.771 0.000 0.890 205 L HN 0.264 nan 8.230 nan 0.000 0.432 206 F N 0.570 120.139 119.950 -0.635 0.000 2.063 206 F HA -0.390 4.144 4.527 0.011 0.000 0.297 206 F C 2.558 178.143 175.800 -0.360 0.000 1.099 206 F CA 1.650 59.425 58.000 -0.374 0.000 1.220 206 F CB -0.580 38.308 39.000 -0.186 0.000 0.972 206 F HN 0.188 nan 8.300 nan 0.000 0.487 207 I N -0.880 119.601 120.570 -0.148 0.000 2.361 207 I HA -0.229 3.948 4.170 0.011 0.000 0.251 207 I C 2.258 178.223 176.117 -0.254 0.000 1.133 207 I CA 1.337 62.560 61.300 -0.127 0.000 1.413 207 I CB -0.596 37.371 38.000 -0.055 0.000 1.073 207 I HN 0.175 nan 8.210 nan 0.000 0.424 208 L N 0.529 121.449 121.223 -0.505 0.000 2.093 208 L HA -0.091 4.255 4.340 0.011 0.000 0.208 208 L C 2.139 178.374 176.870 -1.060 0.000 1.085 208 L CA 1.834 56.153 54.840 -0.869 0.000 0.755 208 L CB -0.631 40.785 42.059 -1.072 0.000 0.904 208 L HN 0.126 nan 8.230 nan 0.000 0.435 209 F N 0.076 119.623 119.950 -0.671 0.000 2.074 209 F HA -0.078 4.454 4.527 0.010 0.000 0.293 209 F C 2.426 178.048 175.800 -0.297 0.000 1.116 209 F CA 1.084 58.799 58.000 -0.475 0.000 1.212 209 F CB -1.266 37.691 39.000 -0.070 0.000 0.998 209 F HN -0.016 nan 8.300 nan 0.000 0.471 210 I N 0.044 120.607 120.570 -0.011 0.000 2.181 210 I HA -0.423 3.753 4.170 0.011 0.000 0.247 210 I C 2.724 178.779 176.117 -0.103 0.000 1.081 210 I CA 1.764 63.038 61.300 -0.043 0.000 1.340 210 I CB -0.923 37.052 38.000 -0.043 0.000 1.036 210 I HN 0.249 nan 8.210 nan 0.000 0.417 211 S N 1.906 117.457 115.700 -0.248 0.000 2.378 211 S HA -0.241 4.235 4.470 0.011 0.000 0.229 211 S C 1.377 175.855 174.600 -0.203 0.000 1.052 211 S CA 2.224 60.245 58.200 -0.300 0.000 1.084 211 S CB -0.600 62.176 63.200 -0.708 0.000 0.950 211 S HN 0.652 nan 8.310 nan 0.000 0.440 212 W N 0.854 121.982 121.300 -0.286 0.000 3.151 212 W HA 0.601 5.267 4.660 0.009 0.000 0.424 212 W C 1.329 177.660 176.519 -0.313 0.000 1.012 212 W CA -0.515 56.479 57.345 -0.585 0.000 2.018 212 W CB -1.626 27.456 29.460 -0.630 0.000 1.087 212 W HN 0.078 nan 8.180 nan 0.000 0.740 213 T N 1.100 115.746 114.554 0.153 0.000 3.072 213 T HA 0.062 4.419 4.350 0.011 0.000 0.266 213 T C 1.744 176.589 174.700 0.242 0.000 1.127 213 T CA 1.579 63.774 62.100 0.157 0.000 1.107 213 T CB -0.110 68.775 68.868 0.028 0.000 0.910 213 T HN 0.304 nan 8.240 nan 0.000 0.513 214 A N -0.549 122.322 122.820 0.085 0.000 2.291 214 A HA 0.351 4.678 4.320 0.011 0.000 0.220 214 A C 1.368 179.107 177.584 0.259 0.000 1.262 214 A CA -0.063 52.047 52.037 0.121 0.000 0.867 214 A CB -0.789 18.236 19.000 0.041 0.000 0.888 214 A HN 0.672 nan 8.150 nan 0.000 0.487 215 F N -2.244 117.865 119.950 0.265 0.000 2.698 215 F HA 0.027 4.559 4.527 0.009 0.000 0.295 215 F C 1.220 176.894 175.800 -0.209 0.000 1.124 215 F CA -0.317 57.632 58.000 -0.085 0.000 1.426 215 F CB 0.258 39.030 39.000 -0.380 0.000 1.120 215 F HN 0.486 nan 8.300 nan 0.000 0.583 216 W N 0.643 122.032 121.300 0.149 0.000 3.015 216 W HA 0.298 4.963 4.660 0.008 0.000 0.429 216 W C 0.396 176.952 176.519 0.061 0.000 0.976 216 W CA -0.038 57.353 57.345 0.078 0.000 2.086 216 W CB 0.343 29.834 29.460 0.053 0.000 1.125 216 W HN -0.228 nan 8.180 nan 0.000 0.721 217 S N -0.563 115.284 115.700 0.245 0.000 2.599 217 S HA 0.551 5.027 4.470 0.011 0.000 0.287 217 S C 0.577 175.257 174.600 0.134 0.000 1.105 217 S CA -0.170 58.132 58.200 0.170 0.000 0.899 217 S CB 1.993 65.285 63.200 0.154 0.000 1.100 217 S HN -0.040 nan 8.310 nan 0.000 0.482 218 T N 0.954 115.578 114.554 0.118 0.000 2.954 218 T HA 0.163 4.520 4.350 0.011 0.000 0.252 218 T C 0.438 175.231 174.700 0.154 0.000 0.983 218 T CA 0.233 62.403 62.100 0.117 0.000 0.941 218 T CB -0.050 68.867 68.868 0.081 0.000 1.141 218 T HN 0.757 nan 8.240 nan 0.000 0.500 219 S N 2.330 118.112 115.700 0.136 0.000 2.466 219 S HA 0.151 4.628 4.470 0.011 0.000 0.286 219 S C 0.794 175.501 174.600 0.178 0.000 1.221 219 S CA -0.653 57.636 58.200 0.148 0.000 1.091 219 S CB 0.152 63.410 63.200 0.097 0.000 0.956 219 S HN 0.307 nan 8.310 nan 0.000 0.501 220 Y N 3.046 123.393 120.300 0.078 0.000 2.145 220 Y HA -0.142 4.412 4.550 0.007 0.000 0.286 220 Y C 2.384 178.274 175.900 -0.017 0.000 1.145 220 Y CA 2.194 60.287 58.100 -0.011 0.000 1.148 220 Y CB -0.304 38.027 38.460 -0.214 0.000 0.981 220 Y HN 0.767 nan 8.280 nan 0.000 0.507 221 E N 0.476 120.702 120.200 0.043 0.000 2.070 221 E HA -0.215 4.141 4.350 0.011 0.000 0.197 221 E C 2.003 178.565 176.600 -0.064 0.000 1.004 221 E CA 1.530 57.910 56.400 -0.032 0.000 0.805 221 E CB -0.512 29.209 29.700 0.035 0.000 0.744 221 E HN 0.492 nan 8.360 nan 0.000 0.451 222 A N -0.056 122.756 122.820 -0.014 0.000 2.275 222 A HA 0.059 4.386 4.320 0.011 0.000 0.212 222 A C 1.544 179.117 177.584 -0.018 0.000 1.201 222 A CA 0.269 52.300 52.037 -0.009 0.000 0.843 222 A CB -0.067 18.946 19.000 0.022 0.000 0.873 222 A HN 0.103 nan 8.150 nan 0.000 0.492 223 N N -0.442 118.228 118.700 -0.049 0.000 2.432 223 N HA -0.037 4.709 4.740 0.011 0.000 0.174 223 N C 1.818 177.258 175.510 -0.117 0.000 1.037 223 N CA 1.497 54.522 53.050 -0.043 0.000 0.892 223 N CB 0.117 38.618 38.487 0.022 0.000 1.049 223 N HN 0.407 nan 8.380 nan 0.000 0.442 224 V N -1.753 118.010 119.914 -0.251 0.000 2.407 224 V HA -0.013 4.114 4.120 0.011 0.000 0.245 224 V C 1.799 177.823 176.094 -0.116 0.000 1.041 224 V CA 1.569 63.729 62.300 -0.234 0.000 1.040 224 V CB -1.305 30.284 31.823 -0.390 0.000 0.671 224 V HN 0.035 nan 8.190 nan 0.000 0.455 225 T N 1.050 115.543 114.554 -0.102 0.000 2.918 225 T HA -0.058 4.299 4.350 0.011 0.000 0.271 225 T C 1.627 176.310 174.700 -0.028 0.000 1.104 225 T CA 1.879 63.949 62.100 -0.050 0.000 1.114 225 T CB -0.249 68.597 68.868 -0.037 0.000 0.855 225 T HN 0.337 nan 8.240 nan 0.000 0.518 226 L N 0.154 121.358 121.223 -0.031 0.000 2.416 226 L HA 0.141 4.487 4.340 0.011 0.000 0.188 226 L C 2.456 179.326 176.870 0.001 0.000 1.145 226 L CA 0.953 55.785 54.840 -0.013 0.000 0.826 226 L CB -0.704 41.349 42.059 -0.009 0.000 1.064 226 L HN 0.095 nan 8.230 nan 0.000 0.490 227 V N -0.449 119.465 119.914 0.000 0.000 2.515 227 V HA -0.190 3.936 4.120 0.011 0.000 0.250 227 V C 2.538 178.699 176.094 0.111 0.000 1.058 227 V CA 1.089 63.412 62.300 0.038 0.000 1.064 227 V CB -0.378 31.470 31.823 0.041 0.000 0.675 227 V HN 0.208 nan 8.190 nan 0.000 0.461 228 V N -0.428 119.520 119.914 0.057 0.000 2.407 228 V HA -0.174 3.952 4.120 0.011 0.000 0.245 228 V C 2.604 178.729 176.094 0.051 0.000 1.041 228 V CA 2.063 64.399 62.300 0.060 0.000 1.040 228 V CB -0.301 31.532 31.823 0.016 0.000 0.671 228 V HN 0.530 nan 8.190 nan 0.000 0.455 229 S N 0.537 116.256 115.700 0.033 0.000 2.365 229 S HA -0.249 4.228 4.470 0.011 0.000 0.225 229 S C 2.200 176.828 174.600 0.046 0.000 1.039 229 S CA 2.240 60.456 58.200 0.028 0.000 1.033 229 S CB -0.490 62.719 63.200 0.015 0.000 0.887 229 S HN 0.882 nan 8.310 nan 0.000 0.447 230 T N 0.816 115.420 114.554 0.083 0.000 2.821 230 T HA -0.027 4.330 4.350 0.011 0.000 0.267 230 T C 1.750 176.504 174.700 0.090 0.000 1.046 230 T CA 1.118 63.296 62.100 0.130 0.000 1.139 230 T CB -0.547 68.424 68.868 0.171 0.000 0.871 230 T HN 0.236 nan 8.240 nan 0.000 0.454 231 L N 0.740 121.990 121.223 0.045 0.000 2.083 231 L HA 0.147 4.494 4.340 0.011 0.000 0.209 231 L C 2.302 179.053 176.870 -0.199 0.000 1.083 231 L CA 1.245 55.863 54.840 -0.369 0.000 0.752 231 L CB -0.727 41.255 42.059 -0.128 0.000 0.899 231 L HN 0.309 nan 8.230 nan 0.000 0.433 232 I N -0.366 120.173 120.570 -0.053 0.000 2.099 232 I HA -0.359 3.818 4.170 0.011 0.000 0.239 232 I C 2.579 178.690 176.117 -0.010 0.000 1.066 232 I CA 1.477 62.766 61.300 -0.017 0.000 1.324 232 I CB -0.551 37.450 38.000 0.001 0.000 1.037 232 I HN 0.384 nan 8.210 nan 0.000 0.401 233 A N -0.403 122.430 122.820 0.021 0.000 1.997 233 A HA -0.349 3.977 4.320 0.011 0.000 0.221 233 A C 2.082 179.770 177.584 0.173 0.000 1.172 233 A CA 2.358 54.451 52.037 0.093 0.000 0.645 233 A CB -1.112 17.969 19.000 0.134 0.000 0.813 233 A HN 0.623 nan 8.150 nan 0.000 0.454 234 H N -0.325 118.688 119.070 -0.095 0.000 2.389 234 H HA 0.035 4.598 4.556 0.011 0.000 0.299 234 H C 1.700 176.946 175.328 -0.138 0.000 1.081 234 H CA 1.749 57.679 56.048 -0.198 0.000 1.345 234 H CB -0.196 29.185 29.762 -0.635 0.000 1.393 234 H HN 0.470 nan 8.280 nan 0.000 0.520 235 I N 0.108 120.628 120.570 -0.083 0.000 2.226 235 I HA -0.247 3.929 4.170 0.011 0.000 0.245 235 I C 2.650 178.727 176.117 -0.067 0.000 1.100 235 I CA 1.006 62.294 61.300 -0.019 0.000 1.374 235 I CB -0.513 37.516 38.000 0.049 0.000 1.057 235 I HN 0.382 nan 8.210 nan 0.000 0.413 236 A N 0.471 123.242 122.820 -0.082 0.000 2.024 236 A HA -0.187 4.139 4.320 0.011 0.000 0.220 236 A C 1.996 179.374 177.584 -0.344 0.000 1.164 236 A CA 1.679 53.599 52.037 -0.195 0.000 0.643 236 A CB -0.747 18.123 19.000 -0.217 0.000 0.806 236 A HN 0.390 nan 8.150 nan 0.000 0.451 237 F N -1.026 118.798 119.950 -0.210 0.000 2.317 237 F HA 0.068 4.601 4.527 0.010 0.000 0.290 237 F C 2.092 177.742 175.800 -0.251 0.000 1.075 237 F CA 0.897 58.755 58.000 -0.237 0.000 1.380 237 F CB -0.489 38.344 39.000 -0.278 0.000 1.093 237 F HN 0.291 nan 8.300 nan 0.000 0.524 238 N N 1.087 119.694 118.700 -0.155 0.000 2.069 238 N HA -0.207 4.540 4.740 0.011 0.000 0.191 238 N C 1.799 177.281 175.510 -0.046 0.000 1.031 238 N CA 1.620 54.615 53.050 -0.091 0.000 0.852 238 N CB -0.285 38.215 38.487 0.021 0.000 1.018 238 N HN 0.243 nan 8.380 nan 0.000 0.423 239 I N -0.360 120.173 120.570 -0.062 0.000 2.353 239 I HA -0.177 4.000 4.170 0.011 0.000 0.248 239 I C 1.979 178.035 176.117 -0.101 0.000 1.119 239 I CA 0.389 61.646 61.300 -0.071 0.000 1.417 239 I CB -0.091 37.868 38.000 -0.068 0.000 1.078 239 I HN 0.284 nan 8.210 nan 0.000 0.421 240 L N 0.091 121.232 121.223 -0.137 0.000 2.046 240 L HA -0.179 4.167 4.340 0.011 0.000 0.208 240 L C 2.261 179.062 176.870 -0.116 0.000 1.077 240 L CA 1.796 56.544 54.840 -0.153 0.000 0.747 240 L CB -0.297 41.623 42.059 -0.231 0.000 0.896 240 L HN -0.037 nan 8.230 nan 0.000 0.432 241 V N -0.611 119.251 119.914 -0.087 0.000 2.407 241 V HA -0.197 3.930 4.120 0.011 0.000 0.245 241 V C 2.463 178.481 176.094 -0.127 0.000 1.041 241 V CA 1.653 63.907 62.300 -0.076 0.000 1.040 241 V CB -0.372 31.444 31.823 -0.012 0.000 0.671 241 V HN 0.566 nan 8.190 nan 0.000 0.455 242 E N -0.482 119.653 120.200 -0.108 0.000 2.268 242 E HA -0.200 4.156 4.350 0.011 0.000 0.195 242 E C 2.136 178.651 176.600 -0.142 0.000 0.995 242 E CA 1.431 57.755 56.400 -0.126 0.000 0.836 242 E CB 0.056 29.709 29.700 -0.079 0.000 0.763 242 E HN 0.532 nan 8.360 nan 0.000 0.491 243 T N 0.498 114.978 114.554 -0.123 0.000 2.809 243 T HA -0.004 4.353 4.350 0.011 0.000 0.260 243 T C 1.122 175.750 174.700 -0.120 0.000 1.039 243 T CA 0.590 62.625 62.100 -0.110 0.000 1.141 243 T CB -0.026 68.787 68.868 -0.092 0.000 0.869 243 T HN 0.128 nan 8.240 nan 0.000 0.437 244 N N 1.725 120.348 118.700 -0.128 0.000 2.623 244 N HA 0.222 4.968 4.740 0.011 0.000 0.263 244 N C -1.209 174.179 175.510 -0.203 0.000 1.218 244 N CA 0.106 53.091 53.050 -0.108 0.000 0.949 244 N CB 0.314 38.773 38.487 -0.047 0.000 1.270 244 N HN 0.174 nan 8.380 nan 0.000 0.507 245 L N 1.058 122.107 121.223 -0.290 0.000 2.705 245 L HA 0.365 4.711 4.340 0.011 0.000 0.260 245 L C -2.384 174.236 176.870 -0.417 0.000 0.921 245 L CA -1.531 52.999 54.840 -0.517 0.000 0.948 245 L CB 2.354 44.023 42.059 -0.650 0.000 1.427 245 L HN -0.018 nan 8.230 nan 0.000 0.432 246 P HA 0.223 nan 4.420 nan 0.000 0.275 246 P C -0.901 176.256 177.300 -0.239 0.000 1.266 246 P CA -0.539 62.407 63.100 -0.257 0.000 0.793 246 P CB 0.636 32.244 31.700 -0.154 0.000 1.074 247 K N 1.075 121.389 120.400 -0.143 0.000 2.155 247 K HA 0.131 4.458 4.320 0.011 0.000 0.240 247 K C 0.341 176.857 176.600 -0.140 0.000 1.193 247 K CA 0.121 56.327 56.287 -0.136 0.000 1.104 247 K CB -1.350 31.099 32.500 -0.086 0.000 1.558 247 K HN 0.524 nan 8.250 nan 0.000 0.313 248 T N -0.322 114.080 114.554 -0.254 0.000 2.908 248 T HA 0.072 4.428 4.350 0.011 0.000 0.301 248 T C -1.010 173.508 174.700 -0.304 0.000 1.019 248 T CA -0.920 60.922 62.100 -0.430 0.000 1.152 248 T CB 0.675 68.903 68.868 -1.066 0.000 0.966 248 T HN 0.244 nan 8.240 nan 0.000 0.540 249 P HA 0.133 nan 4.420 nan 0.000 0.249 249 P C -0.249 177.101 177.300 0.082 0.000 1.229 249 P CA 0.148 63.260 63.100 0.019 0.000 0.788 249 P CB -0.221 31.548 31.700 0.116 0.000 1.072 250 Y N -1.987 118.335 120.300 0.037 0.000 2.753 250 Y HA 0.788 5.344 4.550 0.011 0.000 0.324 250 Y C -0.091 175.841 175.900 0.053 0.000 1.147 250 Y CA -2.344 55.780 58.100 0.040 0.000 1.173 250 Y CB 0.101 38.582 38.460 0.036 0.000 1.361 250 Y HN -0.345 nan 8.280 nan 0.000 0.545 251 M N 2.183 121.937 119.600 0.257 0.000 2.205 251 M HA 0.433 4.920 4.480 0.011 0.000 0.344 251 M C -0.896 175.598 176.300 0.324 0.000 1.085 251 M CA -0.382 55.034 55.300 0.194 0.000 1.001 251 M CB 1.262 34.001 32.600 0.230 0.000 1.626 251 M HN 0.829 nan 8.290 nan 0.000 0.442 252 T N 3.038 117.742 114.554 0.250 0.000 2.860 252 T HA 0.102 4.459 4.350 0.011 0.000 0.299 252 T C 0.588 175.691 174.700 0.671 0.000 1.045 252 T CA -0.295 62.039 62.100 0.392 0.000 1.071 252 T CB 0.400 69.415 68.868 0.245 0.000 0.985 252 T HN 0.694 nan 8.240 nan 0.000 0.537 253 Y N 1.997 122.728 120.300 0.718 0.000 2.133 253 Y HA -0.115 4.442 4.550 0.011 0.000 0.287 253 Y C 2.644 178.838 175.900 0.489 0.000 1.134 253 Y CA 2.133 60.765 58.100 0.887 0.000 1.133 253 Y CB -1.111 37.915 38.460 0.943 0.000 0.987 253 Y HN 0.761 nan 8.280 nan 0.000 0.502 254 T N -1.518 113.285 114.554 0.416 0.000 2.962 254 T HA -0.018 4.339 4.350 0.011 0.000 0.270 254 T C 2.045 176.839 174.700 0.157 0.000 1.088 254 T CA 0.928 63.159 62.100 0.219 0.000 1.127 254 T CB -0.876 68.242 68.868 0.417 0.000 0.883 254 T HN 0.482 nan 8.240 nan 0.000 0.493 255 G N 0.934 109.854 108.800 0.200 0.000 2.464 255 G HA2 0.224 4.191 3.960 0.011 0.000 0.217 255 G HA3 0.224 4.191 3.960 0.011 0.000 0.217 255 G C 1.667 176.674 174.900 0.178 0.000 1.138 255 G CA 0.523 45.718 45.100 0.159 0.000 0.793 255 G HN 0.606 nan 8.290 nan 0.000 0.539 256 A N 1.785 124.693 122.820 0.146 0.000 1.824 256 A HA 0.000 4.326 4.320 0.011 0.000 0.215 256 A C 2.411 180.043 177.584 0.080 0.000 1.209 256 A CA 1.611 53.696 52.037 0.080 0.000 0.614 256 A CB -0.681 18.259 19.000 -0.100 0.000 0.852 256 A HN 0.694 nan 8.150 nan 0.000 0.447 257 I N -2.000 118.505 120.570 -0.108 0.000 2.286 257 I HA -0.173 4.003 4.170 0.011 0.000 0.248 257 I C 2.202 178.361 176.117 0.071 0.000 1.115 257 I CA 1.932 63.170 61.300 -0.103 0.000 1.392 257 I CB -0.252 37.590 38.000 -0.264 0.000 1.065 257 I HN 0.334 nan 8.210 nan 0.000 0.418 258 I N -0.001 120.645 120.570 0.127 0.000 2.567 258 I HA -0.251 3.926 4.170 0.011 0.000 0.257 258 I C 2.131 178.500 176.117 0.420 0.000 1.184 258 I CA 1.347 62.778 61.300 0.218 0.000 1.451 258 I CB -0.019 38.067 38.000 0.145 0.000 1.089 258 I HN 0.422 nan 8.210 nan 0.000 0.441 259 F N -0.077 120.024 119.950 0.253 0.000 2.383 259 F HA -0.021 4.512 4.527 0.011 0.000 0.287 259 F C 2.223 178.193 175.800 0.284 0.000 1.069 259 F CA 0.657 58.868 58.000 0.352 0.000 1.402 259 F CB -0.135 38.982 39.000 0.195 0.000 1.116 259 F HN -0.128 nan 8.300 nan 0.000 0.549 260 M N 0.509 120.305 119.600 0.325 0.000 2.144 260 M HA -0.232 4.254 4.480 0.011 0.000 0.260 260 M C 1.925 178.323 176.300 0.164 0.000 1.067 260 M CA 1.715 57.139 55.300 0.206 0.000 1.095 260 M CB -0.452 32.210 32.600 0.103 0.000 1.365 260 M HN 0.221 nan 8.290 nan 0.000 0.406 261 I N -0.214 120.415 120.570 0.098 0.000 2.208 261 I HA -0.307 3.869 4.170 0.011 0.000 0.245 261 I C 2.163 178.279 176.117 -0.003 0.000 1.097 261 I CA 1.583 62.883 61.300 0.001 0.000 1.363 261 I CB -1.739 36.157 38.000 -0.172 0.000 1.051 261 I HN 0.296 nan 8.210 nan 0.000 0.413 262 Y N 0.439 120.668 120.300 -0.119 0.000 2.241 262 Y HA -0.250 4.306 4.550 0.010 0.000 0.286 262 Y C 2.355 178.247 175.900 -0.012 0.000 1.166 262 Y CA 1.073 59.074 58.100 -0.166 0.000 1.203 262 Y CB -0.337 37.934 38.460 -0.316 0.000 0.977 262 Y HN 0.083 nan 8.280 nan 0.000 0.529 263 L N -1.890 119.427 121.223 0.157 0.000 2.023 263 L HA -0.169 4.177 4.340 0.011 0.000 0.205 263 L C 1.918 178.943 176.870 0.257 0.000 1.073 263 L CA 1.506 56.467 54.840 0.200 0.000 0.745 263 L CB -1.720 40.439 42.059 0.167 0.000 0.900 263 L HN 0.129 nan 8.230 nan 0.000 0.435 264 F N -1.776 118.208 119.950 0.056 0.000 2.664 264 F HA -0.191 4.342 4.527 0.010 0.000 0.297 264 F C 1.908 177.666 175.800 -0.069 0.000 1.164 264 F CA 0.725 58.695 58.000 -0.051 0.000 1.472 264 F CB -0.770 38.221 39.000 -0.015 0.000 1.108 264 F HN 0.099 nan 8.300 nan 0.000 0.596 265 Y N -3.439 116.943 120.300 0.136 0.000 2.507 265 Y HA 0.030 4.586 4.550 0.010 0.000 0.263 265 Y C 2.013 178.034 175.900 0.203 0.000 1.093 265 Y CA 0.056 58.219 58.100 0.106 0.000 1.285 265 Y CB -0.305 38.152 38.460 -0.005 0.000 1.115 265 Y HN 0.002 nan 8.280 nan 0.000 0.533 266 F N 0.065 120.135 119.950 0.201 0.000 2.179 266 F HA -0.094 4.440 4.527 0.012 0.000 0.292 266 F C 2.340 178.227 175.800 0.145 0.000 1.089 266 F CA 1.348 59.435 58.000 0.146 0.000 1.295 266 F CB -0.618 38.438 39.000 0.094 0.000 1.041 266 F HN -0.117 nan 8.300 nan 0.000 0.487 267 V N -0.888 119.111 119.914 0.142 0.000 2.667 267 V HA -0.002 4.125 4.120 0.011 0.000 0.252 267 V C 2.306 178.627 176.094 0.378 0.000 1.065 267 V CA 1.381 63.757 62.300 0.127 0.000 1.083 267 V CB -1.758 30.094 31.823 0.048 0.000 0.692 267 V HN 0.288 nan 8.190 nan 0.000 0.468 268 A N 0.397 123.493 122.820 0.459 0.000 1.877 268 A HA -0.097 4.230 4.320 0.011 0.000 0.216 268 A C 2.389 180.172 177.584 0.332 0.000 1.186 268 A CA 2.206 54.630 52.037 0.646 0.000 0.620 268 A CB -0.949 18.315 19.000 0.439 0.000 0.822 268 A HN 0.454 nan 8.150 nan 0.000 0.443 269 V N 0.182 120.204 119.914 0.179 0.000 2.809 269 V HA -0.160 3.967 4.120 0.011 0.000 0.256 269 V C 2.327 178.433 176.094 0.021 0.000 1.080 269 V CA 1.171 63.522 62.300 0.085 0.000 1.102 269 V CB -0.473 31.383 31.823 0.056 0.000 0.705 269 V HN 0.482 nan 8.190 nan 0.000 0.475 270 I N -0.096 120.446 120.570 -0.047 0.000 2.142 270 I HA -0.158 4.018 4.170 0.011 0.000 0.240 270 I C 2.555 178.698 176.117 0.043 0.000 1.078 270 I CA 1.520 62.778 61.300 -0.069 0.000 1.343 270 I CB -1.065 36.862 38.000 -0.122 0.000 1.046 270 I HN 0.419 nan 8.210 nan 0.000 0.405 271 E N 1.223 121.484 120.200 0.102 0.000 2.013 271 E HA -0.222 4.135 4.350 0.011 0.000 0.202 271 E C 2.262 178.935 176.600 0.121 0.000 1.018 271 E CA 2.901 59.341 56.400 0.066 0.000 0.834 271 E CB -0.418 29.281 29.700 -0.002 0.000 0.770 271 E HN 0.303 nan 8.360 nan 0.000 0.459 272 V N -0.237 119.798 119.914 0.202 0.000 2.363 272 V HA -0.290 3.837 4.120 0.011 0.000 0.254 272 V C 2.365 178.646 176.094 0.311 0.000 1.074 272 V CA 2.710 65.155 62.300 0.242 0.000 1.069 272 V CB -1.615 30.331 31.823 0.205 0.000 0.659 272 V HN 0.174 nan 8.190 nan 0.000 0.455 273 T N -0.218 114.495 114.554 0.266 0.000 2.737 273 T HA -0.080 4.276 4.350 0.011 0.000 0.265 273 T C 1.953 176.726 174.700 0.123 0.000 1.038 273 T CA 1.777 64.024 62.100 0.246 0.000 1.144 273 T CB -0.215 68.744 68.868 0.151 0.000 0.866 273 T HN 0.349 nan 8.240 nan 0.000 0.434 274 V N 1.746 121.719 119.914 0.098 0.000 2.548 274 V HA -0.070 4.057 4.120 0.011 0.000 0.249 274 V C 2.476 178.612 176.094 0.069 0.000 1.055 274 V CA 1.291 63.638 62.300 0.079 0.000 1.065 274 V CB -0.465 31.381 31.823 0.038 0.000 0.681 274 V HN 0.509 nan 8.190 nan 0.000 0.462 275 Q N -1.067 118.776 119.800 0.072 0.000 2.591 275 Q HA -0.233 4.114 4.340 0.011 0.000 0.219 275 Q C 1.496 177.547 176.000 0.085 0.000 0.981 275 Q CA 1.660 57.495 55.803 0.054 0.000 0.945 275 Q CB -0.019 28.746 28.738 0.046 0.000 0.985 275 Q HN 0.878 nan 8.270 nan 0.000 0.542 276 H N -1.937 117.104 119.070 -0.049 0.000 2.067 276 H HA 0.013 4.574 4.556 0.007 0.000 0.220 276 H C 0.737 176.016 175.328 -0.082 0.000 0.883 276 H CA 0.104 56.081 56.048 -0.118 0.000 1.042 276 H CB -0.239 29.326 29.762 -0.329 0.000 1.305 276 H HN 0.213 nan 8.280 nan 0.000 0.430 277 Y N 0.402 120.686 120.300 -0.027 0.000 2.736 277 Y HA -0.027 4.529 4.550 0.009 0.000 0.298 277 Y C 0.821 176.672 175.900 -0.081 0.000 1.156 277 Y CA 0.857 58.918 58.100 -0.065 0.000 1.384 277 Y CB 0.166 38.609 38.460 -0.028 0.000 0.976 277 Y HN 0.325 nan 8.280 nan 0.000 0.556 278 L N -0.579 120.573 121.223 -0.118 0.000 3.259 278 L HA 0.260 4.606 4.340 0.011 0.000 0.292 278 L C 0.963 177.741 176.870 -0.153 0.000 1.219 278 L CA 0.188 54.942 54.840 -0.143 0.000 1.035 278 L CB 0.257 42.283 42.059 -0.055 0.000 1.424 278 L HN -0.059 nan 8.230 nan 0.000 0.603 279 K N -1.458 118.826 120.400 -0.193 0.000 2.477 279 K HA 0.182 4.508 4.320 0.011 0.000 0.208 279 K C 1.160 177.608 176.600 -0.254 0.000 1.117 279 K CA 0.891 57.064 56.287 -0.189 0.000 1.039 279 K CB 0.919 33.330 32.500 -0.148 0.000 0.937 279 K HN 0.199 nan 8.250 nan 0.000 0.570 280 V N -1.600 118.118 119.914 -0.326 0.000 3.263 280 V HA 0.232 4.358 4.120 0.011 0.000 0.248 280 V C 0.280 176.211 176.094 -0.270 0.000 1.145 280 V CA -0.131 61.989 62.300 -0.300 0.000 1.107 280 V CB 0.175 31.800 31.823 -0.329 0.000 0.797 280 V HN -0.010 nan 8.190 nan 0.000 0.467 281 E N 2.080 122.076 120.200 -0.340 0.000 2.299 281 E HA 0.236 4.592 4.350 0.011 0.000 0.272 281 E C 0.039 176.516 176.600 -0.205 0.000 1.043 281 E CA 0.124 56.339 56.400 -0.307 0.000 0.895 281 E CB 1.377 30.845 29.700 -0.387 0.000 1.011 281 E HN 0.345 nan 8.360 nan 0.000 0.432 282 S N 3.180 118.787 115.700 -0.156 0.000 4.053 282 S HA -0.050 4.426 4.470 0.011 0.000 0.184 282 S C 0.684 175.221 174.600 -0.105 0.000 1.324 282 S CA 0.355 58.484 58.200 -0.119 0.000 0.956 282 S CB -0.358 62.786 63.200 -0.093 0.000 1.503 282 S HN 0.374 nan 8.310 nan 0.000 0.440 283 Q N 0.988 120.719 119.800 -0.115 0.000 2.215 283 Q HA 0.217 4.563 4.340 0.011 0.000 0.337 283 Q C -2.242 173.703 176.000 -0.091 0.000 0.887 283 Q CA -1.564 54.180 55.803 -0.097 0.000 1.134 283 Q CB 0.485 29.161 28.738 -0.103 0.000 1.303 283 Q HN 0.227 nan 8.270 nan 0.000 0.421 284 P HA -0.110 nan 4.420 nan 0.000 0.229 284 P C 0.916 178.174 177.300 -0.071 0.000 1.150 284 P CA 1.118 64.171 63.100 -0.078 0.000 0.765 284 P CB 0.151 31.809 31.700 -0.070 0.000 0.783 285 A N 0.223 123.002 122.820 -0.068 0.000 1.869 285 A HA -0.301 4.025 4.320 0.011 0.000 0.218 285 A C 2.392 179.934 177.584 -0.070 0.000 1.203 285 A CA 2.311 54.310 52.037 -0.064 0.000 0.638 285 A CB -1.118 17.847 19.000 -0.059 0.000 0.831 285 A HN 0.051 nan 8.150 nan 0.000 0.450 286 R N -0.728 119.728 120.500 -0.073 0.000 2.062 286 R HA 0.109 4.456 4.340 0.011 0.000 0.229 286 R C 2.410 178.658 176.300 -0.087 0.000 1.128 286 R CA 1.609 57.663 56.100 -0.076 0.000 0.960 286 R CB -0.953 29.305 30.300 -0.070 0.000 0.855 286 R HN 0.487 nan 8.270 nan 0.000 0.432 287 A N 0.527 123.297 122.820 -0.083 0.000 1.848 287 A HA -0.209 4.117 4.320 0.011 0.000 0.217 287 A C 2.141 179.663 177.584 -0.103 0.000 1.220 287 A CA 2.285 54.272 52.037 -0.083 0.000 0.645 287 A CB -1.466 17.492 19.000 -0.069 0.000 0.842 287 A HN 0.446 nan 8.150 nan 0.000 0.451 288 A N -1.265 121.497 122.820 -0.096 0.000 2.264 288 A HA 0.189 4.515 4.320 0.011 0.000 0.207 288 A C 2.070 179.571 177.584 -0.137 0.000 1.196 288 A CA 1.555 53.523 52.037 -0.115 0.000 0.778 288 A CB -0.626 18.321 19.000 -0.088 0.000 0.779 288 A HN 0.525 nan 8.150 nan 0.000 0.483 289 S N -0.684 114.937 115.700 -0.131 0.000 2.387 289 S HA 0.052 4.528 4.470 0.011 0.000 0.221 289 S C 1.828 176.319 174.600 -0.182 0.000 1.041 289 S CA 0.659 58.775 58.200 -0.139 0.000 0.959 289 S CB -0.295 62.840 63.200 -0.109 0.000 0.843 289 S HN 0.534 nan 8.310 nan 0.000 0.488 290 I N 1.431 121.892 120.570 -0.183 0.000 2.090 290 I HA -0.203 3.973 4.170 0.011 0.000 0.236 290 I C 2.474 178.378 176.117 -0.356 0.000 1.064 290 I CA 1.666 62.824 61.300 -0.237 0.000 1.324 290 I CB -0.937 36.947 38.000 -0.194 0.000 1.044 290 I HN 0.327 nan 8.210 nan 0.000 0.399 291 T N 0.516 114.875 114.554 -0.325 0.000 2.649 291 T HA -0.282 4.075 4.350 0.011 0.000 0.268 291 T C 2.074 176.452 174.700 -0.537 0.000 1.036 291 T CA 1.362 63.214 62.100 -0.413 0.000 1.157 291 T CB -0.372 68.356 68.868 -0.234 0.000 0.861 291 T HN 0.181 nan 8.240 nan 0.000 0.445 292 R N 1.076 121.332 120.500 -0.407 0.000 2.091 292 R HA 0.023 4.369 4.340 0.011 0.000 0.238 292 R C 2.619 178.659 176.300 -0.432 0.000 1.136 292 R CA 1.755 57.611 56.100 -0.407 0.000 0.959 292 R CB -1.070 29.071 30.300 -0.265 0.000 0.856 292 R HN 0.495 nan 8.270 nan 0.000 0.437 293 A N -0.164 122.416 122.820 -0.400 0.000 1.855 293 A HA -0.102 4.224 4.320 0.011 0.000 0.215 293 A C 2.342 179.622 177.584 -0.507 0.000 1.191 293 A CA 1.752 53.571 52.037 -0.365 0.000 0.613 293 A CB -0.745 18.083 19.000 -0.288 0.000 0.829 293 A HN 0.354 nan 8.150 nan 0.000 0.442 294 S N 0.032 115.263 115.700 -0.781 0.000 2.389 294 S HA -0.281 4.195 4.470 0.011 0.000 0.231 294 S C 1.862 175.849 174.600 -1.022 0.000 1.052 294 S CA 1.878 59.302 58.200 -1.292 0.000 1.053 294 S CB -0.485 61.331 63.200 -2.308 0.000 0.886 294 S HN 0.620 nan 8.310 nan 0.000 0.456 295 R N -0.041 119.948 120.500 -0.851 0.000 2.316 295 R HA -0.040 4.306 4.340 0.011 0.000 0.232 295 R C 1.296 177.480 176.300 -0.193 0.000 1.137 295 R CA 0.817 56.609 56.100 -0.513 0.000 1.012 295 R CB -0.210 29.538 30.300 -0.921 0.000 0.859 295 R HN 0.379 nan 8.270 nan 0.000 0.474 296 I N -1.346 119.081 120.570 -0.239 0.000 3.518 296 I HA 0.096 4.272 4.170 0.011 0.000 0.260 296 I C 2.252 178.327 176.117 -0.069 0.000 1.148 296 I CA 0.636 61.869 61.300 -0.112 0.000 1.440 296 I CB -1.294 36.649 38.000 -0.096 0.000 1.485 296 I HN 0.010 nan 8.210 nan 0.000 0.456 297 A N 1.447 124.211 122.820 -0.093 0.000 1.884 297 A HA -0.260 4.067 4.320 0.011 0.000 0.219 297 A C 2.311 180.024 177.584 0.216 0.000 1.197 297 A CA 1.892 53.951 52.037 0.037 0.000 0.637 297 A CB -1.259 17.745 19.000 0.007 0.000 0.827 297 A HN 0.340 nan 8.150 nan 0.000 0.450 298 F N -0.006 119.843 119.950 -0.170 0.000 1.997 298 F HA -0.146 4.388 4.527 0.011 0.000 0.296 298 F C -0.065 175.687 175.800 -0.080 0.000 1.160 298 F CA 1.525 59.437 58.000 -0.148 0.000 1.176 298 F CB -1.307 37.512 39.000 -0.302 0.000 0.964 298 F HN 0.175 nan 8.300 nan 0.000 0.484 299 P HA -0.144 nan 4.420 nan 0.000 0.218 299 P C 1.570 179.022 177.300 0.253 0.000 1.146 299 P CA 1.168 64.278 63.100 0.017 0.000 0.813 299 P CB -0.031 31.608 31.700 -0.101 0.000 0.778 300 V N -0.542 119.478 119.914 0.177 0.000 2.231 300 V HA -0.193 3.934 4.120 0.011 0.000 0.240 300 V C 2.430 178.673 176.094 0.249 0.000 1.039 300 V CA 1.713 64.118 62.300 0.174 0.000 0.998 300 V CB -1.326 30.557 31.823 0.100 0.000 0.639 300 V HN -0.091 nan 8.190 nan 0.000 0.451 301 V N -0.168 119.910 119.914 0.273 0.000 2.363 301 V HA -0.353 3.773 4.120 0.011 0.000 0.254 301 V C 2.100 178.486 176.094 0.487 0.000 1.074 301 V CA 2.724 65.214 62.300 0.316 0.000 1.069 301 V CB -0.855 31.123 31.823 0.259 0.000 0.659 301 V HN 0.552 nan 8.190 nan 0.000 0.455 302 F N 0.422 120.667 119.950 0.492 0.000 2.000 302 F HA -0.180 4.353 4.527 0.012 0.000 0.295 302 F C 2.211 178.063 175.800 0.087 0.000 1.159 302 F CA 2.169 60.277 58.000 0.180 0.000 1.171 302 F CB -0.566 38.564 39.000 0.217 0.000 0.971 302 F HN 0.095 nan 8.300 nan 0.000 0.479 303 L N -0.144 121.249 121.223 0.282 0.000 2.263 303 L HA -0.190 4.156 4.340 0.011 0.000 0.216 303 L C 2.007 178.881 176.870 0.007 0.000 1.111 303 L CA 1.253 56.158 54.840 0.108 0.000 0.773 303 L CB -0.458 41.737 42.059 0.227 0.000 0.906 303 L HN 0.406 nan 8.230 nan 0.000 0.439 304 L N 0.016 121.271 121.223 0.055 0.000 2.023 304 L HA -0.006 4.341 4.340 0.011 0.000 0.205 304 L C 2.634 179.497 176.870 -0.011 0.000 1.073 304 L CA 1.768 56.629 54.840 0.034 0.000 0.745 304 L CB -0.556 41.550 42.059 0.078 0.000 0.900 304 L HN 0.265 nan 8.230 nan 0.000 0.435 305 A N -1.093 121.716 122.820 -0.018 0.000 2.121 305 A HA -0.165 4.162 4.320 0.011 0.000 0.218 305 A C 1.934 179.419 177.584 -0.164 0.000 1.154 305 A CA 1.736 53.747 52.037 -0.043 0.000 0.679 305 A CB -0.748 18.278 19.000 0.043 0.000 0.795 305 A HN 0.567 nan 8.150 nan 0.000 0.458 306 N N -0.586 117.945 118.700 -0.282 0.000 2.333 306 N HA 0.094 4.840 4.740 0.011 0.000 0.178 306 N C 1.418 176.855 175.510 -0.122 0.000 1.018 306 N CA 0.783 53.657 53.050 -0.293 0.000 0.882 306 N CB -0.182 38.043 38.487 -0.437 0.000 0.984 306 N HN 0.472 nan 8.380 nan 0.000 0.434 307 I N 0.390 120.915 120.570 -0.075 0.000 2.252 307 I HA -0.189 3.987 4.170 0.011 0.000 0.245 307 I C 1.452 177.593 176.117 0.041 0.000 1.102 307 I CA 0.565 61.857 61.300 -0.013 0.000 1.385 307 I CB -0.077 37.912 38.000 -0.018 0.000 1.064 307 I HN 0.136 nan 8.210 nan 0.000 0.414 308 I N -0.030 120.549 120.570 0.015 0.000 2.179 308 I HA -0.274 3.902 4.170 0.011 0.000 0.242 308 I C 2.478 178.657 176.117 0.103 0.000 1.088 308 I CA 1.679 63.015 61.300 0.061 0.000 1.357 308 I CB -1.198 36.821 38.000 0.032 0.000 1.051 308 I HN 0.213 nan 8.210 nan 0.000 0.409 309 L N 1.027 122.253 121.223 0.006 0.000 2.005 309 L HA -0.063 4.283 4.340 0.011 0.000 0.207 309 L C 2.640 179.515 176.870 0.008 0.000 1.072 309 L CA 2.143 56.946 54.840 -0.062 0.000 0.744 309 L CB -1.012 40.944 42.059 -0.172 0.000 0.895 309 L HN 0.210 nan 8.230 nan 0.000 0.433 310 A N -0.973 121.889 122.820 0.070 0.000 1.892 310 A HA -0.324 4.002 4.320 0.011 0.000 0.218 310 A C 2.317 179.972 177.584 0.119 0.000 1.188 310 A CA 2.131 54.223 52.037 0.092 0.000 0.631 310 A CB -1.277 17.676 19.000 -0.078 0.000 0.822 310 A HN 0.523 nan 8.150 nan 0.000 0.447 311 F N 0.124 120.093 119.950 0.032 0.000 2.095 311 F HA -0.189 4.345 4.527 0.010 0.000 0.298 311 F C 1.801 177.725 175.800 0.207 0.000 1.104 311 F CA 1.840 59.898 58.000 0.095 0.000 1.232 311 F CB -0.403 38.631 39.000 0.058 0.000 0.987 311 F HN 0.182 nan 8.300 nan 0.000 0.475 312 L N -0.568 120.766 121.223 0.186 0.000 2.189 312 L HA -0.241 4.106 4.340 0.011 0.000 0.214 312 L C 1.841 178.958 176.870 0.412 0.000 1.097 312 L CA 1.741 56.687 54.840 0.177 0.000 0.764 312 L CB -1.081 41.085 42.059 0.179 0.000 0.900 312 L HN 0.163 nan 8.230 nan 0.000 0.436 313 F N -2.504 117.569 119.950 0.205 0.000 2.298 313 F HA 0.077 4.611 4.527 0.011 0.000 0.282 313 F C 2.130 178.041 175.800 0.185 0.000 1.045 313 F CA 0.491 58.656 58.000 0.276 0.000 1.280 313 F CB -1.117 38.183 39.000 0.500 0.000 1.114 313 F HN -0.071 nan 8.300 nan 0.000 0.546 314 F N 0.221 120.201 119.950 0.049 0.000 2.179 314 F HA 0.185 4.718 4.527 0.011 0.000 0.292 314 F C 2.655 178.378 175.800 -0.130 0.000 1.089 314 F CA 0.906 58.856 58.000 -0.084 0.000 1.295 314 F CB -1.674 37.234 39.000 -0.152 0.000 1.041 314 F HN -0.033 nan 8.300 nan 0.000 0.487 315 G N -1.306 107.490 108.800 -0.006 0.000 2.559 315 G HA2 -0.113 3.854 3.960 0.011 0.000 0.216 315 G HA3 -0.113 3.854 3.960 0.011 0.000 0.216 315 G C 0.213 174.938 174.900 -0.292 0.000 1.126 315 G CA 0.400 45.382 45.100 -0.198 0.000 0.778 315 G HN 0.236 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.703 119.950 -0.412 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.842 58.000 -0.264 0.000 1.383 316 F CB 0.000 38.830 39.000 -0.283 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574