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 2xq8_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 0.000 177.192 177.300 -0.180 0.000 1.155 7 P CA 0.000 63.130 63.100 0.050 0.000 0.800 7 P CB 0.000 31.746 31.700 0.077 0.000 0.726 8 P HA 0.188 nan 4.420 nan 0.000 0.271 8 P C -2.316 174.480 177.300 -0.841 0.000 1.216 8 P CA -1.217 61.086 63.100 -1.328 0.000 0.776 8 P CB -0.252 30.968 31.700 -0.800 0.000 0.881 9 P HA 0.160 nan 4.420 nan 0.000 0.270 9 P C 0.177 177.301 177.300 -0.293 0.000 1.242 9 P CA 0.094 62.938 63.100 -0.427 0.000 0.768 9 P CB 0.197 31.720 31.700 -0.294 0.000 0.820 10 I N 2.662 123.118 120.570 -0.190 0.000 2.671 10 I HA 0.098 4.275 4.170 0.011 0.000 0.285 10 I C 1.179 177.236 176.117 -0.100 0.000 1.148 10 I CA 0.226 61.445 61.300 -0.135 0.000 1.386 10 I CB -0.068 37.876 38.000 -0.094 0.000 1.406 10 I HN 0.380 nan 8.210 nan 0.000 0.540 11 A N 5.673 128.435 122.820 -0.097 0.000 2.373 11 A HA 0.540 4.867 4.320 0.011 0.000 0.291 11 A C 0.294 177.849 177.584 -0.049 0.000 1.171 11 A CA -0.571 51.426 52.037 -0.068 0.000 0.922 11 A CB 0.907 19.863 19.000 -0.073 0.000 1.400 11 A HN 0.695 nan 8.150 nan 0.000 0.474 12 D N -1.032 119.348 120.400 -0.035 0.000 2.473 12 D HA 0.200 4.847 4.640 0.011 0.000 0.230 12 D C -0.133 176.152 176.300 -0.025 0.000 1.097 12 D CA 0.516 54.499 54.000 -0.028 0.000 0.861 12 D CB 0.779 41.567 40.800 -0.020 0.000 1.114 12 D HN 0.442 nan 8.370 nan 0.000 0.500 13 E N -0.051 120.134 120.200 -0.024 0.000 2.460 13 E HA 0.381 4.738 4.350 0.011 0.000 0.277 13 E C -2.647 173.940 176.600 -0.022 0.000 1.010 13 E CA -2.020 54.367 56.400 -0.021 0.000 0.838 13 E CB 0.780 30.472 29.700 -0.014 0.000 1.448 13 E HN -0.292 nan 8.360 nan 0.000 0.462 14 P HA -0.021 nan 4.420 nan 0.000 0.253 14 P C -0.280 177.018 177.300 -0.003 0.000 1.170 14 P CA 0.077 63.168 63.100 -0.014 0.000 0.806 14 P CB -0.171 31.522 31.700 -0.011 0.000 0.775 15 L N 4.420 125.638 121.223 -0.007 0.000 2.477 15 L HA 0.171 4.518 4.340 0.011 0.000 0.272 15 L C 0.118 177.017 176.870 0.049 0.000 1.157 15 L CA 0.850 55.702 54.840 0.020 0.000 0.889 15 L CB 0.054 42.112 42.059 -0.002 0.000 1.158 15 L HN 0.171 nan 8.230 nan 0.000 0.473 16 T N 5.087 119.684 114.554 0.072 0.000 2.780 16 T HA 0.434 4.791 4.350 0.011 0.000 0.294 16 T C -0.331 174.454 174.700 0.143 0.000 0.949 16 T CA -0.280 61.870 62.100 0.084 0.000 1.074 16 T CB 0.645 69.553 68.868 0.067 0.000 0.910 16 T HN 0.459 nan 8.240 nan 0.000 0.501 17 V N 6.009 126.001 119.914 0.129 0.000 2.435 17 V HA 0.388 4.515 4.120 0.011 0.000 0.290 17 V C 0.185 176.377 176.094 0.164 0.000 1.030 17 V CA -0.998 61.410 62.300 0.179 0.000 0.881 17 V CB 1.623 33.502 31.823 0.094 0.000 0.983 17 V HN 0.779 nan 8.190 nan 0.000 0.445 18 N N 3.120 121.944 118.700 0.208 0.000 2.469 18 N HA 0.379 5.125 4.740 0.011 0.000 0.253 18 N C -0.040 175.585 175.510 0.191 0.000 0.970 18 N CA -0.195 52.958 53.050 0.171 0.000 0.940 18 N CB 2.074 40.649 38.487 0.147 0.000 1.128 18 N HN 0.841 nan 8.380 nan 0.000 0.503 19 T N -0.931 113.737 114.554 0.190 0.000 2.936 19 T HA 0.865 5.222 4.350 0.011 0.000 0.282 19 T C 0.466 175.326 174.700 0.265 0.000 1.003 19 T CA -0.883 61.353 62.100 0.227 0.000 1.005 19 T CB 2.188 71.202 68.868 0.244 0.000 1.097 19 T HN 0.402 nan 8.240 nan 0.000 0.532 20 G N -0.086 108.868 108.800 0.258 0.000 2.632 20 G HA2 0.579 4.545 3.960 0.011 0.000 0.292 20 G HA3 0.579 4.545 3.960 0.011 0.000 0.292 20 G C -1.827 173.186 174.900 0.189 0.000 1.465 20 G CA -0.961 44.303 45.100 0.272 0.000 0.824 20 G HN 0.897 nan 8.290 nan 0.000 0.509 21 I N 0.780 121.471 120.570 0.201 0.000 2.534 21 I HA 0.228 4.405 4.170 0.011 0.000 0.286 21 I C -1.585 174.813 176.117 0.467 0.000 1.094 21 I CA -0.671 60.800 61.300 0.285 0.000 1.055 21 I CB 2.565 40.629 38.000 0.107 0.000 1.225 21 I HN 0.557 nan 8.210 nan 0.000 0.435 22 Y N 7.384 127.893 120.300 0.348 0.000 2.841 22 Y HA 0.460 5.016 4.550 0.011 0.000 0.329 22 Y C 0.045 176.022 175.900 0.129 0.000 1.062 22 Y CA -0.631 57.639 58.100 0.284 0.000 1.281 22 Y CB 0.494 39.145 38.460 0.320 0.000 1.147 22 Y HN 0.399 nan 8.280 nan 0.000 0.521 23 L N 6.825 128.027 121.223 -0.035 0.000 2.737 23 L HA -0.141 4.205 4.340 0.011 0.000 0.275 23 L C 0.960 177.686 176.870 -0.239 0.000 1.179 23 L CA 0.710 55.444 54.840 -0.176 0.000 0.970 23 L CB 0.107 41.995 42.059 -0.285 0.000 1.268 23 L HN 0.735 nan 8.230 nan 0.000 0.485 24 I N 0.824 121.293 120.570 -0.168 0.000 2.731 24 I HA 0.066 4.242 4.170 0.011 0.000 0.260 24 I C 0.789 176.862 176.117 -0.074 0.000 1.138 24 I CA 0.829 62.055 61.300 -0.124 0.000 1.461 24 I CB 0.196 38.067 38.000 -0.215 0.000 1.128 24 I HN 0.570 nan 8.210 nan 0.000 0.438 25 E N -0.095 120.079 120.200 -0.043 0.000 2.292 25 E HA 0.398 4.754 4.350 0.011 0.000 0.272 25 E C -1.733 174.962 176.600 0.159 0.000 0.881 25 E CA -0.391 56.063 56.400 0.089 0.000 0.754 25 E CB 2.646 32.422 29.700 0.127 0.000 1.201 25 E HN -0.050 nan 8.360 nan 0.000 0.425 26 C N 3.456 122.882 119.300 0.209 0.000 2.441 26 C HA 0.846 5.312 4.460 0.011 0.000 0.318 26 C C -1.156 174.005 174.990 0.284 0.000 1.222 26 C CA -0.556 58.544 59.018 0.137 0.000 1.474 26 C CB -0.284 27.454 27.740 -0.002 0.000 2.125 26 C HN 0.749 nan 8.230 nan 0.000 0.479 27 Y N -0.576 119.742 120.300 0.030 0.000 2.741 27 Y HA 0.585 5.141 4.550 0.011 0.000 0.339 27 Y C 0.316 176.226 175.900 0.016 0.000 1.226 27 Y CA -0.795 57.296 58.100 -0.014 0.000 1.072 27 Y CB 0.335 38.779 38.460 -0.027 0.000 1.331 27 Y HN 0.444 nan 8.280 nan 0.000 0.453 28 S N 0.541 116.338 115.700 0.160 0.000 3.631 28 S HA -0.219 4.257 4.470 0.011 0.000 0.366 28 S C -0.443 174.189 174.600 0.054 0.000 0.993 28 S CA 0.676 58.937 58.200 0.102 0.000 1.167 28 S CB -1.149 62.139 63.200 0.146 0.000 0.909 28 S HN 0.729 nan 8.310 nan 0.000 0.478 29 L N 1.634 122.889 121.223 0.052 0.000 2.418 29 L HA 0.311 4.657 4.340 0.011 0.000 0.274 29 L C 0.207 177.152 176.870 0.125 0.000 1.135 29 L CA 0.086 54.953 54.840 0.045 0.000 0.870 29 L CB 0.610 42.576 42.059 -0.155 0.000 1.154 29 L HN 0.231 nan 8.230 nan 0.000 0.462 30 D N 2.609 123.084 120.400 0.126 0.000 2.460 30 D HA 0.174 4.820 4.640 0.011 0.000 0.232 30 D C 0.446 176.857 176.300 0.185 0.000 1.079 30 D CA -0.399 53.684 54.000 0.138 0.000 0.864 30 D CB 1.233 42.088 40.800 0.093 0.000 1.048 30 D HN 0.601 nan 8.370 nan 0.000 0.523 31 D N 1.843 122.391 120.400 0.247 0.000 2.123 31 D HA -0.162 4.484 4.640 0.011 0.000 0.196 31 D C 1.713 178.147 176.300 0.224 0.000 0.992 31 D CA 0.921 55.131 54.000 0.350 0.000 0.833 31 D CB 0.364 41.388 40.800 0.373 0.000 0.954 31 D HN 0.254 nan 8.370 nan 0.000 0.455 32 K N 0.234 120.683 120.400 0.082 0.000 2.026 32 K HA -0.022 4.304 4.320 0.011 0.000 0.208 32 K C 1.950 178.588 176.600 0.064 0.000 1.048 32 K CA 1.176 57.471 56.287 0.014 0.000 0.929 32 K CB -0.263 32.231 32.500 -0.011 0.000 0.713 32 K HN 0.131 nan 8.250 nan 0.000 0.439 33 A N 0.718 123.587 122.820 0.081 0.000 2.123 33 A HA -0.035 4.292 4.320 0.011 0.000 0.214 33 A C -0.054 177.590 177.584 0.099 0.000 1.152 33 A CA 0.328 52.408 52.037 0.073 0.000 0.728 33 A CB -0.076 18.956 19.000 0.053 0.000 0.814 33 A HN 0.437 nan 8.150 nan 0.000 0.464 34 E N 0.505 120.793 120.200 0.147 0.000 2.230 34 E HA -0.168 4.188 4.350 0.011 0.000 0.206 34 E C -0.091 176.582 176.600 0.121 0.000 1.309 34 E CA 0.674 57.169 56.400 0.159 0.000 0.697 34 E CB -2.455 27.345 29.700 0.168 0.000 1.146 34 E HN 0.809 nan 8.360 nan 0.000 0.363 35 T N -1.981 112.644 114.554 0.118 0.000 2.864 35 T HA 0.805 5.161 4.350 0.011 0.000 0.299 35 T C -0.531 174.266 174.700 0.161 0.000 1.166 35 T CA -0.901 61.254 62.100 0.091 0.000 1.007 35 T CB 2.108 70.978 68.868 0.003 0.000 1.219 35 T HN 0.344 nan 8.240 nan 0.000 0.506 36 F N -1.401 118.476 119.950 -0.121 0.000 2.715 36 F HA 0.879 5.412 4.527 0.011 0.000 0.318 36 F C -1.558 174.090 175.800 -0.254 0.000 1.141 36 F CA -1.459 56.424 58.000 -0.195 0.000 0.950 36 F CB 1.442 40.292 39.000 -0.249 0.000 1.374 36 F HN 0.673 nan 8.300 nan 0.000 0.477 37 K N 1.634 121.783 120.400 -0.418 0.000 2.376 37 K HA 0.695 5.022 4.320 0.011 0.000 0.257 37 K C -1.757 174.336 176.600 -0.846 0.000 0.939 37 K CA -1.025 54.803 56.287 -0.765 0.000 0.809 37 K CB 2.467 34.397 32.500 -0.951 0.000 1.121 37 K HN 0.654 nan 8.250 nan 0.000 0.425 38 V N 2.676 122.280 119.914 -0.517 0.000 2.735 38 V HA 0.481 4.607 4.120 0.011 0.000 0.310 38 V C -1.626 174.366 176.094 -0.170 0.000 1.061 38 V CA -0.662 61.493 62.300 -0.242 0.000 0.913 38 V CB 2.022 33.823 31.823 -0.037 0.000 1.005 38 V HN 0.824 nan 8.190 nan 0.000 0.428 39 N N 4.515 123.156 118.700 -0.098 0.000 2.442 39 N HA 0.848 5.594 4.740 0.011 0.000 0.274 39 N C -0.798 174.479 175.510 -0.387 0.000 1.002 39 N CA 0.370 53.277 53.050 -0.238 0.000 0.910 39 N CB 1.857 40.325 38.487 -0.031 0.000 1.244 39 N HN 1.094 nan 8.380 nan 0.000 0.492 40 A N 1.940 124.313 122.820 -0.745 0.000 2.583 40 A HA 0.675 5.002 4.320 0.011 0.000 0.289 40 A C -1.530 175.854 177.584 -0.335 0.000 1.151 40 A CA -0.578 51.164 52.037 -0.491 0.000 0.695 40 A CB 0.559 19.413 19.000 -0.242 0.000 1.290 40 A HN 0.413 nan 8.150 nan 0.000 0.419 41 F N -0.118 119.875 119.950 0.071 0.000 2.389 41 F HA 0.575 5.108 4.527 0.011 0.000 0.337 41 F C 0.109 176.122 175.800 0.354 0.000 1.112 41 F CA -0.780 57.325 58.000 0.174 0.000 1.192 41 F CB 1.541 40.645 39.000 0.174 0.000 1.185 41 F HN 0.320 nan 8.300 nan 0.000 0.552 42 L N 2.900 124.473 121.223 0.583 0.000 2.342 42 L HA 0.471 4.817 4.340 0.011 0.000 0.276 42 L C -0.714 176.333 176.870 0.295 0.000 0.997 42 L CA -0.220 54.897 54.840 0.462 0.000 0.838 42 L CB 0.955 43.294 42.059 0.468 0.000 1.224 42 L HN 0.448 nan 8.230 nan 0.000 0.416 43 S N 6.242 122.096 115.700 0.257 0.000 2.442 43 S HA 0.775 5.251 4.470 0.011 0.000 0.297 43 S C -0.374 174.390 174.600 0.273 0.000 1.131 43 S CA -0.575 57.744 58.200 0.199 0.000 1.092 43 S CB 0.918 64.204 63.200 0.144 0.000 0.998 43 S HN 0.528 nan 8.310 nan 0.000 0.478 44 L N 2.309 123.755 121.223 0.372 0.000 2.333 44 L HA 0.866 5.213 4.340 0.011 0.000 0.263 44 L C -0.134 176.968 176.870 0.387 0.000 1.014 44 L CA -0.644 54.435 54.840 0.399 0.000 0.820 44 L CB 2.207 44.536 42.059 0.450 0.000 1.352 44 L HN 0.819 nan 8.230 nan 0.000 0.421 45 S N 0.284 116.237 115.700 0.421 0.000 2.558 45 S HA 0.722 5.198 4.470 0.011 0.000 0.277 45 S C -2.006 172.863 174.600 0.449 0.000 1.143 45 S CA -0.815 57.559 58.200 0.291 0.000 0.865 45 S CB 1.433 64.686 63.200 0.087 0.000 1.102 45 S HN 0.787 nan 8.310 nan 0.000 0.454 46 W N 1.338 122.683 121.300 0.075 0.000 3.298 46 W HA 0.640 5.307 4.660 0.011 0.000 0.302 46 W C -1.694 174.856 176.519 0.052 0.000 1.255 46 W CA -0.918 56.473 57.345 0.076 0.000 1.196 46 W CB 0.616 30.154 29.460 0.131 0.000 1.364 46 W HN 0.900 nan 8.180 nan 0.000 0.566 47 K N 2.085 122.573 120.400 0.147 0.000 2.285 47 K HA 0.268 4.595 4.320 0.011 0.000 0.286 47 K C -0.823 175.852 176.600 0.125 0.000 1.072 47 K CA -0.279 56.019 56.287 0.018 0.000 0.913 47 K CB 1.496 34.002 32.500 0.011 0.000 1.067 47 K HN 0.446 nan 8.250 nan 0.000 0.479 48 D N 4.820 125.232 120.400 0.020 0.000 2.590 48 D HA 0.090 4.737 4.640 0.011 0.000 0.280 48 D C 0.999 177.288 176.300 -0.018 0.000 1.197 48 D CA -0.669 53.386 54.000 0.093 0.000 0.967 48 D CB 0.476 41.394 40.800 0.197 0.000 0.987 48 D HN 0.692 nan 8.370 nan 0.000 0.508 49 R N 1.069 121.556 120.500 -0.021 0.000 2.276 49 R HA -0.176 4.171 4.340 0.011 0.000 0.243 49 R C 1.710 177.990 176.300 -0.033 0.000 1.161 49 R CA 0.657 56.735 56.100 -0.037 0.000 1.007 49 R CB -0.328 29.958 30.300 -0.022 0.000 0.867 49 R HN 0.152 nan 8.270 nan 0.000 0.472 50 R N 1.776 122.261 120.500 -0.025 0.000 2.285 50 R HA -0.013 4.333 4.340 0.011 0.000 0.213 50 R C 0.992 177.284 176.300 -0.013 0.000 1.068 50 R CA 0.905 56.994 56.100 -0.018 0.000 1.004 50 R CB 0.021 30.309 30.300 -0.021 0.000 0.873 50 R HN 0.492 nan 8.270 nan 0.000 0.467 51 L N -3.252 117.947 121.223 -0.040 0.000 3.313 51 L HA 0.604 4.951 4.340 0.011 0.000 0.320 51 L C -0.137 176.669 176.870 -0.107 0.000 1.304 51 L CA -0.855 53.965 54.840 -0.033 0.000 0.920 51 L CB 0.743 42.762 42.059 -0.067 0.000 1.357 51 L HN -0.167 nan 8.230 nan 0.000 0.602 52 A N 1.422 124.189 122.820 -0.089 0.000 2.406 52 A HA 0.572 4.898 4.320 0.011 0.000 0.243 52 A C -0.039 177.603 177.584 0.098 0.000 1.082 52 A CA 0.199 52.169 52.037 -0.112 0.000 0.786 52 A CB 0.158 19.135 19.000 -0.037 0.000 1.029 52 A HN 0.682 nan 8.150 nan 0.000 0.495 53 F N -0.284 119.683 119.950 0.029 0.000 2.866 53 F HA 0.330 4.863 4.527 0.011 0.000 0.411 53 F C -0.521 175.290 175.800 0.018 0.000 1.271 53 F CA -1.796 56.223 58.000 0.032 0.000 1.136 53 F CB -1.677 37.354 39.000 0.052 0.000 2.430 53 F HN 0.738 nan 8.300 nan 0.000 0.544 54 D N 1.150 121.702 120.400 0.254 0.000 3.060 54 D HA -0.215 4.431 4.640 0.011 0.000 0.209 54 D C -1.763 174.511 176.300 -0.043 0.000 1.232 54 D CA 0.684 54.732 54.000 0.080 0.000 0.841 54 D CB -0.614 40.210 40.800 0.040 0.000 0.863 54 D HN 0.357 nan 8.370 nan 0.000 0.389 55 P HA -0.292 nan 4.420 nan 0.000 0.214 55 P C 1.624 178.855 177.300 -0.116 0.000 1.169 55 P CA 1.227 64.261 63.100 -0.109 0.000 0.908 55 P CB 0.100 31.799 31.700 -0.002 0.000 0.791 56 V N 1.340 121.220 119.914 -0.057 0.000 2.237 56 V HA -0.212 3.914 4.120 0.011 0.000 0.245 56 V C 2.797 178.856 176.094 -0.058 0.000 1.046 56 V CA 1.947 64.217 62.300 -0.049 0.000 1.007 56 V CB -1.320 30.488 31.823 -0.025 0.000 0.638 56 V HN 0.018 nan 8.190 nan 0.000 0.445 57 R N 1.327 121.799 120.500 -0.047 0.000 2.185 57 R HA -0.097 4.250 4.340 0.011 0.000 0.247 57 R C 1.031 177.294 176.300 -0.062 0.000 1.159 57 R CA 1.504 57.580 56.100 -0.041 0.000 0.988 57 R CB -0.677 29.610 30.300 -0.021 0.000 0.871 57 R HN 0.738 nan 8.270 nan 0.000 0.458 58 S N -3.026 112.611 115.700 -0.105 0.000 2.636 58 S HA 0.512 4.988 4.470 0.011 0.000 0.268 58 S C 0.515 174.999 174.600 -0.192 0.000 1.159 58 S CA -0.279 57.846 58.200 -0.126 0.000 0.815 58 S CB 1.528 64.660 63.200 -0.113 0.000 1.130 58 S HN 0.323 nan 8.310 nan 0.000 0.471 59 G N 0.660 109.357 108.800 -0.172 0.000 2.616 59 G HA2 -0.097 3.869 3.960 0.011 0.000 0.361 59 G HA3 -0.097 3.869 3.960 0.011 0.000 0.361 59 G C 0.528 175.311 174.900 -0.194 0.000 1.361 59 G CA 2.182 47.168 45.100 -0.191 0.000 0.969 59 G HN 2.207 nan 8.290 nan 0.000 0.528 60 V N -3.386 116.393 119.914 -0.225 0.000 3.105 60 V HA 0.774 4.900 4.120 0.011 0.000 0.311 60 V C 1.742 177.741 176.094 -0.158 0.000 1.282 60 V CA 0.568 62.774 62.300 -0.157 0.000 1.065 60 V CB 1.239 33.007 31.823 -0.092 0.000 1.136 60 V HN 1.088 nan 8.190 nan 0.000 0.469 61 R N -0.287 120.179 120.500 -0.057 0.000 2.136 61 R HA -0.081 4.265 4.340 0.011 0.000 0.242 61 R C 0.085 176.464 176.300 0.131 0.000 1.131 61 R CA 2.528 58.639 56.100 0.019 0.000 0.937 61 R CB -0.230 30.083 30.300 0.020 0.000 0.863 61 R HN 0.689 nan 8.270 nan 0.000 0.435 62 V N 0.515 120.504 119.914 0.125 0.000 2.789 62 V HA 0.253 4.380 4.120 0.011 0.000 0.311 62 V C -1.132 175.075 176.094 0.188 0.000 1.073 62 V CA -1.012 61.432 62.300 0.240 0.000 0.921 62 V CB 1.806 33.697 31.823 0.113 0.000 1.009 62 V HN 0.171 nan 8.190 nan 0.000 0.426 63 K N 1.904 122.502 120.400 0.330 0.000 2.274 63 K HA 0.587 4.913 4.320 0.011 0.000 0.262 63 K C -0.416 176.177 176.600 -0.011 0.000 0.961 63 K CA 0.003 56.382 56.287 0.152 0.000 0.833 63 K CB 1.677 34.384 32.500 0.345 0.000 1.102 63 K HN 0.698 nan 8.250 nan 0.000 0.436 64 T N 4.315 118.797 114.554 -0.120 0.000 2.817 64 T HA 0.351 4.708 4.350 0.011 0.000 0.293 64 T C -0.971 173.594 174.700 -0.224 0.000 0.964 64 T CA 0.136 62.181 62.100 -0.092 0.000 1.085 64 T CB 0.020 68.856 68.868 -0.052 0.000 0.921 64 T HN 0.404 nan 8.240 nan 0.000 0.502 65 Y N 1.018 121.352 120.300 0.057 0.000 2.598 65 Y HA 0.534 5.091 4.550 0.011 0.000 0.340 65 Y C 0.447 176.386 175.900 0.066 0.000 1.038 65 Y CA -1.226 56.913 58.100 0.066 0.000 1.100 65 Y CB 1.476 39.983 38.460 0.077 0.000 1.281 65 Y HN 0.465 nan 8.280 nan 0.000 0.488 66 E N 1.746 122.102 120.200 0.260 0.000 2.283 66 E HA 0.303 4.659 4.350 0.011 0.000 0.271 66 E C -1.954 174.754 176.600 0.179 0.000 1.031 66 E CA -2.209 54.296 56.400 0.174 0.000 0.868 66 E CB 1.047 30.823 29.700 0.127 0.000 1.094 66 E HN 0.209 nan 8.360 nan 0.000 0.401 67 P HA -0.205 nan 4.420 nan 0.000 0.217 67 P C 0.450 177.796 177.300 0.076 0.000 1.148 67 P CA 1.233 64.409 63.100 0.126 0.000 0.828 67 P CB 0.207 31.979 31.700 0.119 0.000 0.783 68 E N -0.069 120.176 120.200 0.075 0.000 2.106 68 E HA -0.142 4.215 4.350 0.011 0.000 0.192 68 E C 1.984 178.621 176.600 0.062 0.000 0.984 68 E CA 1.404 57.838 56.400 0.057 0.000 0.806 68 E CB -1.336 28.398 29.700 0.057 0.000 0.750 68 E HN 0.169 nan 8.360 nan 0.000 0.458 69 A N 2.515 125.387 122.820 0.086 0.000 1.834 69 A HA -0.094 4.232 4.320 0.011 0.000 0.216 69 A C 1.465 179.045 177.584 -0.006 0.000 1.203 69 A CA 0.968 53.045 52.037 0.067 0.000 0.621 69 A CB -0.580 18.517 19.000 0.162 0.000 0.841 69 A HN 0.153 nan 8.150 nan 0.000 0.446 70 I N -2.283 118.256 120.570 -0.051 0.000 2.882 70 I HA 0.070 4.246 4.170 0.011 0.000 0.286 70 I C 0.206 176.401 176.117 0.130 0.000 1.139 70 I CA -1.218 60.072 61.300 -0.016 0.000 1.379 70 I CB -0.306 37.691 38.000 -0.005 0.000 1.410 70 I HN 0.609 nan 8.210 nan 0.000 0.594 71 W N 6.364 127.687 121.300 0.037 0.000 2.311 71 W HA 0.467 5.133 4.660 0.011 0.000 0.310 71 W C -0.742 175.792 176.519 0.026 0.000 1.274 71 W CA -0.335 57.018 57.345 0.013 0.000 1.215 71 W CB 0.485 29.939 29.460 -0.009 0.000 1.227 71 W HN 0.201 nan 8.180 nan 0.000 0.523 72 I N 7.789 127.781 120.570 -0.965 0.000 2.569 72 I HA 0.400 4.576 4.170 0.011 0.000 0.296 72 I C -2.275 172.769 176.117 -1.789 0.000 1.028 72 I CA -2.691 57.877 61.300 -1.220 0.000 1.082 72 I CB 1.263 38.896 38.000 -0.611 0.000 1.264 72 I HN 0.303 nan 8.210 nan 0.000 0.429 73 P HA 0.321 nan 4.420 nan 0.000 0.285 73 P C -0.794 176.124 177.300 -0.637 0.000 1.259 73 P CA -0.396 62.013 63.100 -1.153 0.000 0.794 73 P CB 0.606 31.793 31.700 -0.856 0.000 0.940 74 E N 2.468 122.423 120.200 -0.409 0.000 2.104 74 E HA 0.166 4.523 4.350 0.011 0.000 0.278 74 E C -0.221 176.283 176.600 -0.160 0.000 1.127 74 E CA -0.156 56.093 56.400 -0.252 0.000 0.897 74 E CB 0.125 29.723 29.700 -0.170 0.000 1.043 74 E HN 0.284 nan 8.360 nan 0.000 0.410 75 I N 4.772 125.262 120.570 -0.134 0.000 2.310 75 I HA 0.182 4.358 4.170 0.011 0.000 0.287 75 I C 0.267 176.412 176.117 0.046 0.000 1.073 75 I CA -0.314 60.966 61.300 -0.033 0.000 1.216 75 I CB 0.293 38.290 38.000 -0.006 0.000 1.415 75 I HN 0.322 nan 8.210 nan 0.000 0.480 76 R N 4.545 125.079 120.500 0.058 0.000 2.457 76 R HA 0.517 4.863 4.340 0.011 0.000 0.284 76 R C -0.754 175.686 176.300 0.234 0.000 1.024 76 R CA -0.636 55.523 56.100 0.099 0.000 1.025 76 R CB 1.197 31.519 30.300 0.037 0.000 1.063 76 R HN 0.108 nan 8.270 nan 0.000 0.493 77 F N 0.804 120.712 119.950 -0.071 0.000 2.375 77 F HA 0.111 4.644 4.527 0.011 0.000 0.333 77 F C 1.401 177.209 175.800 0.014 0.000 1.104 77 F CA -0.905 57.071 58.000 -0.039 0.000 1.149 77 F CB 1.236 40.174 39.000 -0.104 0.000 1.190 77 F HN 0.230 nan 8.300 nan 0.000 0.533 78 V N 1.546 121.588 119.914 0.214 0.000 2.379 78 V HA -0.166 3.960 4.120 0.011 0.000 0.243 78 V C 0.546 176.742 176.094 0.170 0.000 1.035 78 V CA 1.272 63.675 62.300 0.173 0.000 1.035 78 V CB -0.639 31.296 31.823 0.187 0.000 0.673 78 V HN 0.770 nan 8.190 nan 0.000 0.457 79 N N 0.742 119.567 118.700 0.207 0.000 3.105 79 N HA 0.418 5.164 4.740 0.011 0.000 0.256 79 N C -1.117 174.440 175.510 0.078 0.000 1.174 79 N CA -0.122 53.008 53.050 0.133 0.000 1.030 79 N CB 0.993 39.559 38.487 0.132 0.000 1.305 79 N HN 0.132 nan 8.380 nan 0.000 0.509 80 V N 0.985 120.936 119.914 0.062 0.000 2.686 80 V HA 0.185 4.311 4.120 0.011 0.000 0.306 80 V C 0.983 177.074 176.094 -0.006 0.000 1.065 80 V CA -0.815 61.496 62.300 0.017 0.000 0.894 80 V CB 1.884 33.718 31.823 0.020 0.000 1.004 80 V HN 0.452 nan 8.190 nan 0.000 0.424 81 E N 3.034 123.218 120.200 -0.027 0.000 2.045 81 E HA -0.212 4.144 4.350 0.011 0.000 0.212 81 E C 0.171 176.757 176.600 -0.022 0.000 1.039 81 E CA 1.983 58.369 56.400 -0.024 0.000 0.860 81 E CB 0.085 29.765 29.700 -0.033 0.000 0.776 81 E HN 0.856 nan 8.360 nan 0.000 0.467 82 N N -0.995 117.686 118.700 -0.033 0.000 2.653 82 N HA 0.460 5.207 4.740 0.011 0.000 0.294 82 N C -1.097 174.385 175.510 -0.047 0.000 1.305 82 N CA -0.272 52.759 53.050 -0.032 0.000 0.827 82 N CB 0.815 39.285 38.487 -0.028 0.000 1.415 82 N HN 0.150 nan 8.380 nan 0.000 0.546 83 A N 0.654 123.448 122.820 -0.044 0.000 2.573 83 A HA -0.036 4.290 4.320 0.011 0.000 0.250 83 A C 0.113 177.643 177.584 -0.089 0.000 1.049 83 A CA 0.123 52.122 52.037 -0.062 0.000 0.767 83 A CB -0.583 18.390 19.000 -0.046 0.000 0.965 83 A HN 0.605 nan 8.150 nan 0.000 0.514 84 R N 3.019 123.424 120.500 -0.159 0.000 2.494 84 R HA -0.013 4.333 4.340 0.011 0.000 0.291 84 R C -0.510 175.725 176.300 -0.109 0.000 0.953 84 R CA 0.011 55.975 56.100 -0.227 0.000 1.098 84 R CB 0.305 30.277 30.300 -0.547 0.000 0.911 84 R HN 0.625 nan 8.270 nan 0.000 0.407 85 D N 2.951 123.335 120.400 -0.027 0.000 2.631 85 D HA 0.165 4.811 4.640 0.011 0.000 0.227 85 D C -0.699 175.641 176.300 0.066 0.000 1.146 85 D CA -0.226 53.783 54.000 0.014 0.000 1.009 85 D CB 0.244 41.053 40.800 0.015 0.000 1.057 85 D HN 0.620 nan 8.370 nan 0.000 0.509 86 A N 2.584 125.448 122.820 0.073 0.000 2.289 86 A HA 0.427 4.753 4.320 0.011 0.000 0.298 86 A C -0.229 177.412 177.584 0.094 0.000 1.208 86 A CA -0.613 51.504 52.037 0.133 0.000 0.845 86 A CB 0.744 19.841 19.000 0.163 0.000 1.125 86 A HN 0.288 nan 8.150 nan 0.000 0.517 87 D N 1.099 121.554 120.400 0.091 0.000 2.198 87 D HA 0.493 5.139 4.640 0.011 0.000 0.247 87 D C -0.244 176.099 176.300 0.072 0.000 1.010 87 D CA -0.151 53.890 54.000 0.069 0.000 0.880 87 D CB 1.824 42.655 40.800 0.051 0.000 1.209 87 D HN 0.207 nan 8.370 nan 0.000 0.451 88 V N 1.835 121.780 119.914 0.051 0.000 2.567 88 V HA 0.148 4.274 4.120 0.011 0.000 0.289 88 V C 1.155 177.230 176.094 -0.032 0.000 1.049 88 V CA -0.403 61.897 62.300 0.000 0.000 0.969 88 V CB 1.815 33.657 31.823 0.032 0.000 0.995 88 V HN 0.403 nan 8.190 nan 0.000 0.471 89 V N 2.009 121.859 119.914 -0.108 0.000 2.490 89 V HA 0.215 4.341 4.120 0.011 0.000 0.238 89 V C 0.187 176.216 176.094 -0.108 0.000 1.056 89 V CA 1.191 63.430 62.300 -0.101 0.000 1.075 89 V CB 0.360 32.082 31.823 -0.168 0.000 0.746 89 V HN 1.025 nan 8.190 nan 0.000 0.479 90 D N -1.940 118.367 120.400 -0.155 0.000 2.706 90 D HA 0.416 5.063 4.640 0.011 0.000 0.225 90 D C -1.538 174.716 176.300 -0.077 0.000 1.241 90 D CA -0.302 53.642 54.000 -0.093 0.000 0.784 90 D CB 1.507 42.251 40.800 -0.095 0.000 1.521 90 D HN 0.094 nan 8.370 nan 0.000 0.461 91 I N 1.651 122.229 120.570 0.015 0.000 2.466 91 I HA 0.451 4.628 4.170 0.011 0.000 0.289 91 I C -0.628 175.535 176.117 0.077 0.000 1.026 91 I CA -0.646 60.703 61.300 0.083 0.000 1.078 91 I CB 2.090 40.206 38.000 0.193 0.000 1.249 91 I HN 0.143 nan 8.210 nan 0.000 0.429 92 S N 4.821 120.547 115.700 0.043 0.000 2.707 92 S HA 0.435 4.911 4.470 0.011 0.000 0.303 92 S C -0.442 174.160 174.600 0.003 0.000 1.132 92 S CA -0.513 57.708 58.200 0.035 0.000 1.046 92 S CB 1.926 65.128 63.200 0.004 0.000 1.004 92 S HN 0.265 nan 8.310 nan 0.000 0.483 93 V N 3.147 123.089 119.914 0.047 0.000 2.432 93 V HA 0.401 4.528 4.120 0.011 0.000 0.275 93 V C 0.806 176.791 176.094 -0.183 0.000 1.043 93 V CA -0.322 61.922 62.300 -0.093 0.000 0.925 93 V CB 1.618 33.412 31.823 -0.047 0.000 0.985 93 V HN 0.841 nan 8.190 nan 0.000 0.466 94 S N 5.636 121.200 115.700 -0.227 0.000 2.608 94 S HA 0.273 4.749 4.470 0.011 0.000 0.261 94 S C -1.460 172.881 174.600 -0.431 0.000 1.314 94 S CA -0.981 57.112 58.200 -0.178 0.000 0.992 94 S CB 1.157 64.287 63.200 -0.116 0.000 0.935 94 S HN 0.627 nan 8.310 nan 0.000 0.564 95 P HA -0.014 nan 4.420 nan 0.000 0.220 95 P C 0.290 177.497 177.300 -0.155 0.000 1.152 95 P CA 0.749 63.775 63.100 -0.124 0.000 0.812 95 P CB -0.154 31.755 31.700 0.348 0.000 0.792 96 D N -0.852 119.487 120.400 -0.102 0.000 2.348 96 D HA 0.062 4.708 4.640 0.011 0.000 0.248 96 D C 1.268 177.493 176.300 -0.125 0.000 1.142 96 D CA 0.482 54.437 54.000 -0.077 0.000 0.904 96 D CB -1.484 39.289 40.800 -0.045 0.000 0.901 96 D HN 0.191 nan 8.370 nan 0.000 0.523 97 G N -0.754 107.911 108.800 -0.224 0.000 2.160 97 G HA2 -0.283 3.684 3.960 0.011 0.000 0.251 97 G HA3 -0.283 3.684 3.960 0.011 0.000 0.251 97 G C 0.280 175.035 174.900 -0.242 0.000 1.008 97 G CA 0.396 45.355 45.100 -0.235 0.000 0.724 97 G HN 0.508 nan 8.290 nan 0.000 0.514 98 T N 0.597 115.003 114.554 -0.246 0.000 2.749 98 T HA 0.492 4.849 4.350 0.011 0.000 0.295 98 T C 0.578 175.063 174.700 -0.359 0.000 0.936 98 T CA -0.159 61.784 62.100 -0.261 0.000 1.060 98 T CB 1.265 70.039 68.868 -0.157 0.000 0.904 98 T HN 0.420 nan 8.240 nan 0.000 0.500 99 V N 5.966 125.517 119.914 -0.605 0.000 2.439 99 V HA 0.406 4.532 4.120 0.011 0.000 0.282 99 V C 0.049 175.838 176.094 -0.509 0.000 1.039 99 V CA -0.799 61.076 62.300 -0.708 0.000 0.913 99 V CB 1.633 32.627 31.823 -1.383 0.000 0.983 99 V HN 0.690 nan 8.190 nan 0.000 0.460 100 Q N 3.683 123.337 119.800 -0.244 0.000 2.394 100 Q HA 0.384 4.730 4.340 0.011 0.000 0.259 100 Q C -1.421 174.597 176.000 0.031 0.000 1.021 100 Q CA -0.391 55.362 55.803 -0.083 0.000 0.805 100 Q CB 2.287 30.989 28.738 -0.060 0.000 1.226 100 Q HN 0.789 nan 8.270 nan 0.000 0.476 101 Y N 3.031 123.322 120.300 -0.015 0.000 2.409 101 Y HA 0.613 5.170 4.550 0.011 0.000 0.339 101 Y C -1.589 174.336 175.900 0.042 0.000 1.033 101 Y CA -1.102 57.035 58.100 0.062 0.000 1.094 101 Y CB 1.155 39.742 38.460 0.212 0.000 1.210 101 Y HN 0.549 nan 8.280 nan 0.000 0.456 102 L N 6.307 127.120 121.223 -0.682 0.000 2.505 102 L HA 0.443 4.790 4.340 0.011 0.000 0.266 102 L C -1.316 175.155 176.870 -0.665 0.000 0.954 102 L CA -0.245 54.252 54.840 -0.572 0.000 0.852 102 L CB 1.841 43.645 42.059 -0.424 0.000 1.282 102 L HN 0.835 nan 8.230 nan 0.000 0.403 103 E N 3.573 123.547 120.200 -0.377 0.000 2.370 103 E HA 0.641 4.997 4.350 0.011 0.000 0.259 103 E C -0.954 175.786 176.600 0.233 0.000 0.947 103 E CA -1.163 55.188 56.400 -0.081 0.000 0.809 103 E CB 1.831 31.566 29.700 0.059 0.000 1.300 103 E HN 0.390 nan 8.360 nan 0.000 0.419 104 R N 1.529 122.192 120.500 0.273 0.000 2.721 104 R HA 0.196 4.542 4.340 0.011 0.000 0.272 104 R C -1.466 174.901 176.300 0.111 0.000 1.721 104 R CA -0.450 55.821 56.100 0.285 0.000 1.325 104 R CB 0.215 30.695 30.300 0.301 0.000 1.271 104 R HN 0.579 nan 8.270 nan 0.000 0.556 105 F N 0.803 120.792 119.950 0.066 0.000 2.362 105 F HA 0.690 5.223 4.527 0.011 0.000 0.311 105 F C -0.088 175.694 175.800 -0.030 0.000 1.161 105 F CA -0.873 57.114 58.000 -0.021 0.000 1.085 105 F CB 0.980 39.908 39.000 -0.120 0.000 1.311 105 F HN 0.195 nan 8.300 nan 0.000 0.524 106 S N 0.526 116.251 115.700 0.042 0.000 2.750 106 S HA 0.834 5.311 4.470 0.011 0.000 0.276 106 S C -1.020 173.632 174.600 0.088 0.000 1.165 106 S CA -0.344 57.845 58.200 -0.018 0.000 1.047 106 S CB 0.690 63.890 63.200 0.000 0.000 1.056 106 S HN 1.292 nan 8.310 nan 0.000 0.481 107 A N 3.039 125.922 122.820 0.105 0.000 2.386 107 A HA 0.931 5.257 4.320 0.011 0.000 0.308 107 A C -0.082 177.426 177.584 -0.126 0.000 1.128 107 A CA -1.306 50.715 52.037 -0.028 0.000 0.789 107 A CB 1.255 20.188 19.000 -0.113 0.000 1.325 107 A HN 1.050 nan 8.150 nan 0.000 0.437 108 R N 0.370 120.779 120.500 -0.152 0.000 2.407 108 R HA 0.670 5.016 4.340 0.011 0.000 0.303 108 R C -1.569 174.567 176.300 -0.274 0.000 0.981 108 R CA -0.441 55.507 56.100 -0.253 0.000 0.905 108 R CB 1.104 31.300 30.300 -0.173 0.000 1.099 108 R HN 0.287 nan 8.270 nan 0.000 0.459 109 V N 4.687 124.300 119.914 -0.503 0.000 2.459 109 V HA 0.295 4.421 4.120 0.011 0.000 0.295 109 V C -0.027 175.909 176.094 -0.264 0.000 1.029 109 V CA -0.951 61.072 62.300 -0.462 0.000 0.874 109 V CB 1.599 32.881 31.823 -0.902 0.000 0.985 109 V HN 0.721 nan 8.190 nan 0.000 0.438 110 L N 4.113 125.288 121.223 -0.081 0.000 2.315 110 L HA 0.485 4.832 4.340 0.011 0.000 0.278 110 L C 0.286 177.197 176.870 0.069 0.000 1.088 110 L CA 0.337 55.182 54.840 0.009 0.000 0.899 110 L CB 0.859 42.931 42.059 0.020 0.000 1.277 110 L HN 0.780 nan 8.230 nan 0.000 0.431 111 S N 5.630 121.413 115.700 0.137 0.000 2.482 111 S HA 0.678 5.155 4.470 0.011 0.000 0.303 111 S C -2.541 172.127 174.600 0.112 0.000 1.091 111 S CA -1.521 56.771 58.200 0.154 0.000 1.057 111 S CB 1.561 64.893 63.200 0.220 0.000 1.031 111 S HN 0.315 nan 8.310 nan 0.000 0.485 112 P HA 0.412 nan 4.420 nan 0.000 0.276 112 P C -1.232 176.062 177.300 -0.010 0.000 1.244 112 P CA -0.507 62.629 63.100 0.061 0.000 0.801 112 P CB 0.638 32.373 31.700 0.060 0.000 1.006 113 L N 0.585 121.766 121.223 -0.070 0.000 2.354 113 L HA 0.513 4.859 4.340 0.011 0.000 0.264 113 L C -0.094 176.554 176.870 -0.371 0.000 1.008 113 L CA -0.665 54.003 54.840 -0.287 0.000 0.819 113 L CB 1.822 43.594 42.059 -0.478 0.000 1.339 113 L HN 0.206 nan 8.230 nan 0.000 0.420 114 D N 0.217 120.391 120.400 -0.378 0.000 2.477 114 D HA 0.347 4.993 4.640 0.011 0.000 0.239 114 D C -0.167 176.071 176.300 -0.104 0.000 1.102 114 D CA -0.260 53.613 54.000 -0.213 0.000 0.901 114 D CB 0.464 41.160 40.800 -0.173 0.000 1.026 114 D HN 0.289 nan 8.370 nan 0.000 0.515 115 F N 1.574 121.762 119.950 0.397 0.000 2.725 115 F HA 0.238 4.772 4.527 0.011 0.000 0.303 115 F C 2.245 178.337 175.800 0.486 0.000 1.167 115 F CA -0.256 57.974 58.000 0.385 0.000 1.403 115 F CB -0.008 39.118 39.000 0.210 0.000 1.077 115 F HN 0.252 nan 8.300 nan 0.000 0.537 116 R N 0.723 121.570 120.500 0.578 0.000 2.117 116 R HA -0.083 4.263 4.340 0.011 0.000 0.243 116 R C 1.148 177.733 176.300 0.476 0.000 1.143 116 R CA 1.306 57.683 56.100 0.462 0.000 0.968 116 R CB -0.035 30.317 30.300 0.086 0.000 0.863 116 R HN 0.217 nan 8.270 nan 0.000 0.444 117 R N -0.213 120.463 120.500 0.295 0.000 2.935 117 R HA 0.017 4.364 4.340 0.011 0.000 0.354 117 R C 0.250 176.794 176.300 0.408 0.000 1.206 117 R CA -0.323 55.906 56.100 0.215 0.000 1.082 117 R CB 0.227 30.336 30.300 -0.318 0.000 1.431 117 R HN 0.190 nan 8.270 nan 0.000 0.582 118 Y N 3.264 123.807 120.300 0.405 0.000 1.891 118 Y HA -0.305 4.251 4.550 0.010 0.000 0.206 118 Y C -1.113 174.882 175.900 0.158 0.000 1.161 118 Y CA 2.341 60.661 58.100 0.366 0.000 0.966 118 Y CB -1.509 37.167 38.460 0.360 0.000 0.784 118 Y HN 0.121 nan 8.280 nan 0.000 0.549 119 P HA -0.011 nan 4.420 nan 0.000 0.231 119 P C 0.259 176.964 177.300 -0.991 0.000 1.168 119 P CA 1.399 63.804 63.100 -1.158 0.000 0.779 119 P CB -0.257 30.722 31.700 -1.201 0.000 0.844 120 F N 0.912 120.814 119.950 -0.080 0.000 2.942 120 F HA 0.222 4.755 4.527 0.010 0.000 0.324 120 F C 0.454 176.236 175.800 -0.030 0.000 1.265 120 F CA -1.051 56.892 58.000 -0.094 0.000 1.255 120 F CB -0.089 38.924 39.000 0.021 0.000 1.048 120 F HN -0.133 nan 8.300 nan 0.000 0.512 121 D N -0.695 119.747 120.400 0.069 0.000 2.185 121 D HA 0.361 5.008 4.640 0.011 0.000 0.247 121 D C -0.447 175.931 176.300 0.131 0.000 1.027 121 D CA -0.486 53.571 54.000 0.095 0.000 0.861 121 D CB 2.034 42.931 40.800 0.161 0.000 1.202 121 D HN -0.116 nan 8.370 nan 0.000 0.453 122 S N 0.909 116.675 115.700 0.111 0.000 2.593 122 S HA 0.449 4.925 4.470 0.011 0.000 0.297 122 S C -0.492 174.173 174.600 0.108 0.000 1.112 122 S CA -0.699 57.591 58.200 0.150 0.000 1.043 122 S CB 1.406 64.658 63.200 0.086 0.000 1.054 122 S HN 0.376 nan 8.310 nan 0.000 0.516 123 Q N 0.853 120.710 119.800 0.096 0.000 2.458 123 Q HA 0.540 4.887 4.340 0.011 0.000 0.282 123 Q C -0.703 175.225 176.000 -0.121 0.000 1.106 123 Q CA -0.577 55.196 55.803 -0.049 0.000 0.814 123 Q CB 1.966 30.606 28.738 -0.163 0.000 1.425 123 Q HN 0.656 nan 8.270 nan 0.000 0.437 124 T N 0.738 115.197 114.554 -0.158 0.000 2.906 124 T HA 0.627 4.983 4.350 0.011 0.000 0.302 124 T C -0.772 173.730 174.700 -0.331 0.000 1.002 124 T CA -0.413 61.554 62.100 -0.221 0.000 0.988 124 T CB -0.011 68.767 68.868 -0.150 0.000 0.972 124 T HN 0.366 nan 8.240 nan 0.000 0.447 125 L N 4.698 125.666 121.223 -0.426 0.000 2.416 125 L HA 0.664 5.010 4.340 0.011 0.000 0.262 125 L C 0.393 176.965 176.870 -0.496 0.000 1.093 125 L CA -1.180 53.427 54.840 -0.388 0.000 0.801 125 L CB 1.039 42.748 42.059 -0.584 0.000 1.191 125 L HN 0.612 nan 8.230 nan 0.000 0.459 126 H N 1.730 120.768 119.070 -0.053 0.000 2.806 126 H HA 0.576 5.139 4.556 0.011 0.000 0.367 126 H C -0.997 174.181 175.328 -0.250 0.000 1.136 126 H CA -0.499 55.432 56.048 -0.195 0.000 1.178 126 H CB 2.728 32.228 29.762 -0.435 0.000 1.718 126 H HN 0.356 nan 8.280 nan 0.000 0.540 127 I N 1.786 122.274 120.570 -0.137 0.000 2.689 127 I HA 0.124 4.301 4.170 0.011 0.000 0.299 127 I C -0.439 175.533 176.117 -0.241 0.000 1.059 127 I CA -0.580 60.614 61.300 -0.175 0.000 1.055 127 I CB 2.039 40.046 38.000 0.011 0.000 1.243 127 I HN 0.484 nan 8.210 nan 0.000 0.425 128 Y N 3.407 123.595 120.300 -0.186 0.000 2.740 128 Y HA 0.378 4.934 4.550 0.011 0.000 0.257 128 Y C -0.041 175.754 175.900 -0.176 0.000 1.064 128 Y CA -0.288 57.751 58.100 -0.103 0.000 1.351 128 Y CB 0.139 38.587 38.460 -0.019 0.000 1.439 128 Y HN 0.261 nan 8.280 nan 0.000 0.488 129 L N 1.201 122.338 121.223 -0.144 0.000 2.895 129 L HA -0.203 4.143 4.340 0.011 0.000 0.661 129 L C -0.510 176.384 176.870 0.040 0.000 1.020 129 L CA 0.141 54.925 54.840 -0.095 0.000 1.342 129 L CB -2.026 39.959 42.059 -0.124 0.000 1.851 129 L HN 0.182 nan 8.230 nan 0.000 0.881 130 I N -0.750 119.852 120.570 0.054 0.000 3.223 130 I HA 0.858 5.034 4.170 0.011 0.000 0.317 130 I C 0.414 176.556 176.117 0.041 0.000 1.050 130 I CA -1.117 60.219 61.300 0.060 0.000 1.069 130 I CB 1.743 39.767 38.000 0.041 0.000 1.406 130 I HN 0.177 nan 8.210 nan 0.000 0.596 131 V N 2.206 122.145 119.914 0.040 0.000 2.719 131 V HA 0.336 4.462 4.120 0.011 0.000 0.289 131 V C -0.718 175.389 176.094 0.022 0.000 1.167 131 V CA -0.411 61.898 62.300 0.014 0.000 0.929 131 V CB 1.596 33.418 31.823 -0.002 0.000 1.050 131 V HN 0.845 nan 8.190 nan 0.000 0.448 132 R N 3.908 124.414 120.500 0.010 0.000 2.410 132 R HA 0.714 5.061 4.340 0.011 0.000 0.288 132 R C 0.010 176.323 176.300 0.021 0.000 1.051 132 R CA -0.101 56.009 56.100 0.017 0.000 1.021 132 R CB 1.475 31.778 30.300 0.005 0.000 1.032 132 R HN 0.785 nan 8.270 nan 0.000 0.481 133 S N 1.352 117.065 115.700 0.022 0.000 2.730 133 S HA 0.354 4.830 4.470 0.011 0.000 0.284 133 S C 0.567 175.177 174.600 0.017 0.000 1.153 133 S CA -1.004 57.209 58.200 0.022 0.000 0.995 133 S CB 1.889 65.097 63.200 0.012 0.000 1.058 133 S HN 0.502 nan 8.310 nan 0.000 0.552 134 V N 0.021 119.941 119.914 0.009 0.000 3.671 134 V HA 0.176 4.303 4.120 0.011 0.000 0.202 134 V C 0.903 176.989 176.094 -0.014 0.000 1.188 134 V CA 0.502 62.803 62.300 0.003 0.000 1.325 134 V CB -0.568 31.261 31.823 0.009 0.000 1.470 134 V HN 0.954 nan 8.190 nan 0.000 0.520 135 D N -0.562 119.819 120.400 -0.032 0.000 2.434 135 D HA 0.069 4.715 4.640 0.011 0.000 0.288 135 D C 0.491 176.762 176.300 -0.047 0.000 1.083 135 D CA 0.565 54.542 54.000 -0.038 0.000 0.903 135 D CB 0.512 41.284 40.800 -0.046 0.000 1.476 135 D HN 0.441 nan 8.370 nan 0.000 0.502 136 T N 1.898 116.412 114.554 -0.067 0.000 2.882 136 T HA 0.376 4.733 4.350 0.011 0.000 0.287 136 T C 0.318 174.991 174.700 -0.045 0.000 0.992 136 T CA -0.671 61.387 62.100 -0.070 0.000 1.076 136 T CB 2.125 70.924 68.868 -0.115 0.000 0.961 136 T HN -0.097 nan 8.240 nan 0.000 0.490 137 R N 2.218 122.699 120.500 -0.031 0.000 2.531 137 R HA 0.357 4.703 4.340 0.011 0.000 0.273 137 R C -0.383 175.912 176.300 -0.009 0.000 1.070 137 R CA -0.539 55.552 56.100 -0.015 0.000 1.112 137 R CB 0.089 30.381 30.300 -0.013 0.000 1.049 137 R HN 0.626 nan 8.270 nan 0.000 0.508 138 N N 0.880 119.583 118.700 0.006 0.000 2.407 138 N HA 0.387 5.133 4.740 0.011 0.000 0.277 138 N C -0.611 174.907 175.510 0.013 0.000 0.995 138 N CA -0.324 52.735 53.050 0.015 0.000 0.903 138 N CB 1.658 40.161 38.487 0.028 0.000 1.218 138 N HN 0.333 nan 8.380 nan 0.000 0.487 139 I N 2.287 122.865 120.570 0.013 0.000 2.385 139 I HA 0.322 4.498 4.170 0.011 0.000 0.294 139 I C 0.439 176.573 176.117 0.028 0.000 0.988 139 I CA -1.078 60.228 61.300 0.010 0.000 1.265 139 I CB 1.116 39.116 38.000 0.001 0.000 1.388 139 I HN 0.227 nan 8.210 nan 0.000 0.480 140 V N 5.034 124.965 119.914 0.028 0.000 3.170 140 V HA 0.677 4.804 4.120 0.011 0.000 0.309 140 V C -0.234 175.887 176.094 0.045 0.000 1.071 140 V CA -0.638 61.691 62.300 0.049 0.000 1.063 140 V CB 1.900 33.756 31.823 0.056 0.000 1.123 140 V HN 0.709 nan 8.190 nan 0.000 0.464 141 L N -0.037 121.225 121.223 0.065 0.000 2.869 141 L HA 0.714 5.060 4.340 0.011 0.000 0.265 141 L C -0.581 176.329 176.870 0.067 0.000 1.011 141 L CA -0.601 54.265 54.840 0.044 0.000 0.913 141 L CB 1.895 43.971 42.059 0.029 0.000 1.490 141 L HN 1.044 nan 8.230 nan 0.000 0.410 142 A N 1.764 124.600 122.820 0.027 0.000 2.320 142 A HA 0.618 4.944 4.320 0.011 0.000 0.287 142 A C -0.787 176.827 177.584 0.050 0.000 1.181 142 A CA -0.294 51.767 52.037 0.040 0.000 0.831 142 A CB 0.806 19.756 19.000 -0.083 0.000 1.102 142 A HN 0.330 nan 8.150 nan 0.000 0.513 143 V N 3.929 123.898 119.914 0.092 0.000 2.318 143 V HA 0.121 4.247 4.120 0.011 0.000 0.271 143 V C 0.076 176.218 176.094 0.080 0.000 1.030 143 V CA -0.241 62.106 62.300 0.079 0.000 0.844 143 V CB 0.911 32.788 31.823 0.091 0.000 1.015 143 V HN 0.944 nan 8.190 nan 0.000 0.460 144 D N 3.671 124.100 120.400 0.049 0.000 2.371 144 D HA -0.019 4.628 4.640 0.011 0.000 0.221 144 D C 1.770 178.109 176.300 0.064 0.000 0.986 144 D CA 0.714 54.739 54.000 0.042 0.000 0.899 144 D CB 0.405 41.211 40.800 0.009 0.000 0.902 144 D HN 0.500 nan 8.370 nan 0.000 0.530 145 L N 0.001 121.266 121.223 0.071 0.000 2.313 145 L HA -0.014 4.333 4.340 0.011 0.000 0.214 145 L C 1.533 178.470 176.870 0.112 0.000 1.119 145 L CA 0.830 55.717 54.840 0.078 0.000 0.809 145 L CB 0.088 42.180 42.059 0.056 0.000 0.933 145 L HN -0.181 nan 8.230 nan 0.000 0.449 146 E N -0.541 119.736 120.200 0.128 0.000 2.476 146 E HA -0.036 4.320 4.350 0.011 0.000 0.196 146 E C 1.621 178.369 176.600 0.246 0.000 1.029 146 E CA -0.015 56.490 56.400 0.175 0.000 0.896 146 E CB 0.361 30.149 29.700 0.146 0.000 1.012 146 E HN 0.092 nan 8.360 nan 0.000 0.475 147 K N 0.702 121.223 120.400 0.202 0.000 2.360 147 K HA 0.014 4.341 4.320 0.011 0.000 0.196 147 K C 1.157 177.827 176.600 0.117 0.000 1.049 147 K CA 0.624 57.019 56.287 0.180 0.000 1.049 147 K CB 0.526 33.106 32.500 0.132 0.000 0.881 147 K HN 0.136 nan 8.250 nan 0.000 0.542 148 V N 0.212 120.227 119.914 0.168 0.000 3.467 148 V HA 0.056 4.182 4.120 0.011 0.000 0.275 148 V C 0.965 177.183 176.094 0.207 0.000 1.230 148 V CA 0.564 62.966 62.300 0.169 0.000 1.196 148 V CB -1.991 29.947 31.823 0.191 0.000 0.884 148 V HN 0.209 nan 8.190 nan 0.000 0.548 149 G N 1.317 110.269 108.800 0.253 0.000 2.255 149 G HA2 0.324 4.290 3.960 0.011 0.000 0.267 149 G HA3 0.324 4.290 3.960 0.011 0.000 0.267 149 G C -0.053 174.781 174.900 -0.110 0.000 1.177 149 G CA 0.246 45.352 45.100 0.009 0.000 1.027 149 G HN 0.862 nan 8.290 nan 0.000 0.437 150 K N 2.468 122.412 120.400 -0.761 0.000 2.672 150 K HA -0.068 4.259 4.320 0.011 0.000 0.355 150 K C -0.917 175.426 176.600 -0.429 0.000 1.397 150 K CA -0.584 55.475 56.287 -0.379 0.000 1.169 150 K CB -0.367 32.095 32.500 -0.063 0.000 1.405 150 K HN 0.587 nan 8.250 nan 0.000 0.447 151 N N 1.248 119.757 118.700 -0.320 0.000 2.327 151 N HA 0.110 4.856 4.740 0.011 0.000 0.257 151 N C -0.109 175.390 175.510 -0.018 0.000 1.281 151 N CA -0.324 52.688 53.050 -0.064 0.000 0.942 151 N CB 0.513 39.021 38.487 0.035 0.000 1.199 151 N HN 0.426 nan 8.380 nan 0.000 0.532 152 D N 0.059 120.477 120.400 0.030 0.000 2.352 152 D HA 0.064 4.710 4.640 0.011 0.000 0.236 152 D C -0.471 175.819 176.300 -0.016 0.000 1.148 152 D CA 0.612 54.618 54.000 0.011 0.000 0.844 152 D CB 0.051 40.866 40.800 0.025 0.000 0.933 152 D HN 0.377 nan 8.370 nan 0.000 0.507 153 D N -1.093 119.291 120.400 -0.026 0.000 2.453 153 D HA 0.004 4.651 4.640 0.011 0.000 0.256 153 D C 0.372 176.642 176.300 -0.050 0.000 1.152 153 D CA 0.009 53.978 54.000 -0.052 0.000 0.818 153 D CB 1.114 41.892 40.800 -0.038 0.000 1.259 153 D HN -0.044 nan 8.370 nan 0.000 0.531 154 V N 1.563 121.461 119.914 -0.027 0.000 2.678 154 V HA -0.123 4.003 4.120 0.011 0.000 0.304 154 V C 1.409 177.559 176.094 0.093 0.000 1.086 154 V CA 0.436 62.743 62.300 0.012 0.000 1.246 154 V CB -0.240 31.563 31.823 -0.033 0.000 0.861 154 V HN 0.015 nan 8.190 nan 0.000 0.491 155 F N 3.500 123.455 119.950 0.009 0.000 2.173 155 F HA 0.295 4.828 4.527 0.011 0.000 0.271 155 F C 1.222 177.054 175.800 0.052 0.000 1.153 155 F CA 0.055 58.075 58.000 0.034 0.000 1.095 155 F CB 0.230 39.262 39.000 0.053 0.000 1.055 155 F HN 0.509 nan 8.300 nan 0.000 0.519 156 L N 2.551 123.946 121.223 0.287 0.000 3.639 156 L HA -0.175 4.171 4.340 0.011 0.000 0.648 156 L C -0.163 176.790 176.870 0.138 0.000 1.130 156 L CA 0.617 55.517 54.840 0.099 0.000 1.057 156 L CB -2.050 40.041 42.059 0.053 0.000 1.428 156 L HN 0.501 nan 8.230 nan 0.000 0.829 157 T N 0.482 114.925 114.554 -0.185 0.000 2.891 157 T HA 0.402 4.758 4.350 0.011 0.000 0.296 157 T C 1.532 176.327 174.700 0.158 0.000 1.025 157 T CA 0.248 62.279 62.100 -0.115 0.000 1.149 157 T CB 0.730 69.425 68.868 -0.288 0.000 1.007 157 T HN 2.135 nan 8.240 nan 0.000 0.528 158 G N 1.732 110.597 108.800 0.108 0.000 2.168 158 G HA2 -0.221 3.745 3.960 0.011 0.000 0.257 158 G HA3 -0.221 3.745 3.960 0.011 0.000 0.257 158 G C -0.335 174.420 174.900 -0.242 0.000 0.997 158 G CA -0.034 45.046 45.100 -0.033 0.000 0.708 158 G HN 0.841 nan 8.290 nan 0.000 0.520 159 W N 0.178 121.489 121.300 0.018 0.000 2.900 159 W HA 0.527 5.193 4.660 0.011 0.000 0.336 159 W C -0.646 175.875 176.519 0.004 0.000 1.064 159 W CA -1.004 56.341 57.345 -0.001 0.000 1.237 159 W CB 1.321 30.768 29.460 -0.022 0.000 1.391 159 W HN -0.043 nan 8.180 nan 0.000 0.468 160 D N 3.437 123.964 120.400 0.211 0.000 2.312 160 D HA 0.288 4.934 4.640 0.011 0.000 0.252 160 D C -0.152 176.238 176.300 0.150 0.000 1.150 160 D CA 0.018 54.099 54.000 0.135 0.000 0.870 160 D CB 1.434 42.276 40.800 0.069 0.000 1.153 160 D HN 0.207 nan 8.370 nan 0.000 0.457 161 I N 2.415 123.042 120.570 0.094 0.000 2.325 161 I HA 0.034 4.210 4.170 0.011 0.000 0.291 161 I C 1.381 177.516 176.117 0.030 0.000 1.019 161 I CA -0.200 61.125 61.300 0.041 0.000 1.302 161 I CB 1.327 39.330 38.000 0.005 0.000 1.401 161 I HN 0.238 nan 8.210 nan 0.000 0.485 162 E N 3.087 123.301 120.200 0.023 0.000 2.099 162 E HA 0.057 4.413 4.350 0.011 0.000 0.191 162 E C -0.202 176.415 176.600 0.028 0.000 0.962 162 E CA 0.588 57.004 56.400 0.028 0.000 0.826 162 E CB 0.446 30.163 29.700 0.030 0.000 0.788 162 E HN 0.700 nan 8.360 nan 0.000 0.461 163 S N -1.159 114.560 115.700 0.032 0.000 2.579 163 S HA 0.290 4.766 4.470 0.011 0.000 0.290 163 S C -1.333 173.352 174.600 0.142 0.000 1.123 163 S CA -0.892 57.347 58.200 0.066 0.000 0.894 163 S CB -0.222 63.003 63.200 0.042 0.000 1.095 163 S HN 0.147 nan 8.310 nan 0.000 0.450 164 F N 3.794 123.726 119.950 -0.029 0.000 2.347 164 F HA 0.609 5.142 4.527 0.011 0.000 0.366 164 F C 0.452 176.260 175.800 0.013 0.000 1.107 164 F CA -0.179 57.813 58.000 -0.013 0.000 1.058 164 F CB 1.052 40.048 39.000 -0.006 0.000 1.236 164 F HN 1.015 nan 8.300 nan 0.000 0.456 165 T N 2.321 116.818 114.554 -0.095 0.000 2.676 165 T HA 0.943 5.300 4.350 0.011 0.000 0.269 165 T C -0.739 173.750 174.700 -0.352 0.000 0.952 165 T CA -0.943 61.022 62.100 -0.226 0.000 1.040 165 T CB 1.780 70.586 68.868 -0.103 0.000 1.352 165 T HN 0.726 nan 8.240 nan 0.000 0.554 166 A N -0.089 122.533 122.820 -0.329 0.000 2.605 166 A HA 0.617 4.944 4.320 0.011 0.000 0.294 166 A C -1.141 176.273 177.584 -0.282 0.000 1.062 166 A CA -0.824 50.945 52.037 -0.447 0.000 0.682 166 A CB 1.300 19.700 19.000 -1.001 0.000 1.278 166 A HN 0.915 nan 8.150 nan 0.000 0.410 167 V N 3.658 123.441 119.914 -0.217 0.000 2.370 167 V HA 0.178 4.304 4.120 0.011 0.000 0.257 167 V C 1.846 177.860 176.094 -0.133 0.000 1.064 167 V CA 0.377 62.602 62.300 -0.125 0.000 0.975 167 V CB 0.086 31.874 31.823 -0.058 0.000 1.067 167 V HN 1.212 nan 8.190 nan 0.000 0.485 168 V N 2.682 122.526 119.914 -0.117 0.000 2.278 168 V HA -0.184 3.942 4.120 0.011 0.000 0.251 168 V C 1.187 177.237 176.094 -0.073 0.000 1.062 168 V CA 1.257 63.501 62.300 -0.095 0.000 1.038 168 V CB -0.751 31.031 31.823 -0.069 0.000 0.646 168 V HN 0.717 nan 8.190 nan 0.000 0.447 169 K N 2.829 123.189 120.400 -0.067 0.000 2.383 169 K HA 0.341 4.667 4.320 0.011 0.000 0.286 169 K C -2.187 174.368 176.600 -0.076 0.000 1.051 169 K CA -1.380 54.868 56.287 -0.065 0.000 0.974 169 K CB 0.554 33.015 32.500 -0.064 0.000 0.968 169 K HN 0.441 nan 8.250 nan 0.000 0.475 170 P HA 0.172 nan 4.420 nan 0.000 0.277 170 P C -1.088 176.117 177.300 -0.158 0.000 1.271 170 P CA -0.664 62.382 63.100 -0.090 0.000 0.795 170 P CB 0.739 32.401 31.700 -0.063 0.000 1.101 171 A N 1.338 124.016 122.820 -0.237 0.000 2.267 171 A HA 0.430 4.757 4.320 0.011 0.000 0.315 171 A C -0.498 176.716 177.584 -0.616 0.000 1.297 171 A CA -0.551 51.209 52.037 -0.463 0.000 0.865 171 A CB -0.393 18.248 19.000 -0.597 0.000 1.165 171 A HN 0.396 nan 8.150 nan 0.000 0.513 172 N N 2.358 120.775 118.700 -0.472 0.000 2.500 172 N HA 0.494 5.240 4.740 0.011 0.000 0.236 172 N C -0.897 174.404 175.510 -0.348 0.000 1.022 172 N CA 0.098 52.954 53.050 -0.324 0.000 0.935 172 N CB 0.218 38.612 38.487 -0.155 0.000 1.147 172 N HN 0.516 nan 8.380 nan 0.000 0.512 173 F N 0.515 120.438 119.950 -0.046 0.000 2.368 173 F HA 0.620 5.154 4.527 0.011 0.000 0.315 173 F C 1.125 176.903 175.800 -0.035 0.000 1.145 173 F CA -1.147 56.826 58.000 -0.045 0.000 1.095 173 F CB 0.716 39.684 39.000 -0.053 0.000 1.286 173 F HN 0.248 nan 8.300 nan 0.000 0.530 174 A N 1.790 124.724 122.820 0.189 0.000 2.288 174 A HA 0.690 5.017 4.320 0.011 0.000 0.320 174 A C -1.530 176.105 177.584 0.085 0.000 1.217 174 A CA -0.469 51.630 52.037 0.102 0.000 0.840 174 A CB 0.790 19.823 19.000 0.054 0.000 1.179 174 A HN 0.610 nan 8.150 nan 0.000 0.504 175 L N 2.217 123.469 121.223 0.048 0.000 2.485 175 L HA 0.441 4.788 4.340 0.011 0.000 0.260 175 L C -0.096 176.768 176.870 -0.009 0.000 0.998 175 L CA 0.268 55.106 54.840 -0.004 0.000 0.883 175 L CB -0.098 41.930 42.059 -0.051 0.000 1.196 175 L HN 0.952 nan 8.230 nan 0.000 0.443 176 E N 2.521 122.715 120.200 -0.010 0.000 2.305 176 E HA -0.248 4.108 4.350 0.011 0.000 0.242 176 E C -0.378 176.220 176.600 -0.004 0.000 1.143 176 E CA 0.757 57.151 56.400 -0.011 0.000 0.716 176 E CB -1.197 28.492 29.700 -0.018 0.000 1.255 176 E HN 0.894 nan 8.360 nan 0.000 0.391 177 D N -0.616 119.784 120.400 0.000 0.000 2.772 177 D HA -0.205 4.442 4.640 0.011 0.000 0.233 177 D C -0.343 175.959 176.300 0.003 0.000 1.143 177 D CA 1.539 55.540 54.000 0.001 0.000 0.700 177 D CB -0.233 40.566 40.800 -0.002 0.000 1.076 177 D HN 0.375 nan 8.370 nan 0.000 0.430 178 R N 0.013 120.518 120.500 0.008 0.000 2.658 178 R HA 0.247 4.593 4.340 0.011 0.000 0.287 178 R C -1.117 175.199 176.300 0.026 0.000 1.209 178 R CA -0.951 55.156 56.100 0.012 0.000 1.046 178 R CB 0.835 31.139 30.300 0.007 0.000 1.247 178 R HN 0.099 nan 8.270 nan 0.000 0.405 179 L N 1.225 122.465 121.223 0.029 0.000 2.453 179 L HA 0.360 4.707 4.340 0.011 0.000 0.272 179 L C -0.311 176.595 176.870 0.060 0.000 1.182 179 L CA 0.577 55.446 54.840 0.049 0.000 0.858 179 L CB 0.348 42.423 42.059 0.027 0.000 1.120 179 L HN 0.559 nan 8.230 nan 0.000 0.474 180 E N 2.008 122.276 120.200 0.113 0.000 2.249 180 E HA 0.579 4.935 4.350 0.011 0.000 0.263 180 E C -1.007 175.681 176.600 0.145 0.000 0.950 180 E CA -0.936 55.537 56.400 0.122 0.000 0.827 180 E CB 1.808 31.587 29.700 0.132 0.000 1.220 180 E HN 0.710 nan 8.360 nan 0.000 0.411 181 S N 1.029 116.791 115.700 0.103 0.000 2.647 181 S HA 0.259 4.735 4.470 0.011 0.000 0.300 181 S C -1.179 173.467 174.600 0.076 0.000 1.129 181 S CA -0.750 57.480 58.200 0.049 0.000 1.029 181 S CB 0.622 63.828 63.200 0.010 0.000 1.007 181 S HN 0.405 nan 8.310 nan 0.000 0.484 182 K N 5.783 126.225 120.400 0.070 0.000 2.292 182 K HA 0.574 4.901 4.320 0.011 0.000 0.257 182 K C -1.361 175.258 176.600 0.031 0.000 0.940 182 K CA -0.643 55.701 56.287 0.095 0.000 0.811 182 K CB 0.938 33.580 32.500 0.237 0.000 1.120 182 K HN 0.627 nan 8.250 nan 0.000 0.428 183 L N 1.897 123.173 121.223 0.088 0.000 2.322 183 L HA 0.370 4.717 4.340 0.011 0.000 0.269 183 L C -0.578 176.431 176.870 0.231 0.000 1.012 183 L CA -0.965 53.933 54.840 0.097 0.000 0.815 183 L CB 1.757 43.886 42.059 0.117 0.000 1.295 183 L HN 0.693 nan 8.230 nan 0.000 0.438 184 D N 0.551 121.048 120.400 0.162 0.000 2.462 184 D HA 0.253 4.899 4.640 0.011 0.000 0.245 184 D C -1.314 175.052 176.300 0.111 0.000 1.122 184 D CA -0.238 53.959 54.000 0.328 0.000 0.864 184 D CB 0.543 41.547 40.800 0.341 0.000 1.098 184 D HN 0.099 nan 8.370 nan 0.000 0.541 185 Y N 1.853 122.230 120.300 0.129 0.000 2.327 185 Y HA 0.338 4.894 4.550 0.011 0.000 0.336 185 Y C 0.622 176.619 175.900 0.162 0.000 1.035 185 Y CA -0.241 57.920 58.100 0.102 0.000 1.165 185 Y CB 1.331 39.889 38.460 0.163 0.000 1.181 185 Y HN 0.183 nan 8.280 nan 0.000 0.494 186 Q N 3.569 123.509 119.800 0.234 0.000 2.341 186 Q HA 0.375 4.721 4.340 0.011 0.000 0.268 186 Q C -1.554 174.573 176.000 0.212 0.000 1.013 186 Q CA -1.040 54.809 55.803 0.077 0.000 0.798 186 Q CB 2.071 30.790 28.738 -0.032 0.000 1.253 186 Q HN 0.456 nan 8.270 nan 0.000 0.457 187 L N 3.748 124.963 121.223 -0.013 0.000 2.276 187 L HA 0.383 4.729 4.340 0.011 0.000 0.286 187 L C -0.877 175.867 176.870 -0.210 0.000 1.024 187 L CA -0.094 54.675 54.840 -0.119 0.000 0.826 187 L CB 0.824 42.659 42.059 -0.373 0.000 1.211 187 L HN 0.437 nan 8.230 nan 0.000 0.422 188 R N 6.466 126.897 120.500 -0.116 0.000 2.294 188 R HA 0.642 4.989 4.340 0.011 0.000 0.319 188 R C -0.831 175.418 176.300 -0.086 0.000 0.984 188 R CA -0.487 55.549 56.100 -0.107 0.000 0.861 188 R CB 1.282 31.554 30.300 -0.047 0.000 1.104 188 R HN 0.784 nan 8.270 nan 0.000 0.451 189 I N -1.223 119.298 120.570 -0.081 0.000 2.769 189 I HA 0.489 4.666 4.170 0.011 0.000 0.298 189 I C -0.187 176.069 176.117 0.233 0.000 1.128 189 I CA -0.910 60.413 61.300 0.038 0.000 1.031 189 I CB 2.388 40.330 38.000 -0.096 0.000 1.235 189 I HN 0.411 nan 8.210 nan 0.000 0.423 190 S N 4.534 120.419 115.700 0.309 0.000 2.537 190 S HA 0.584 5.060 4.470 0.011 0.000 0.301 190 S C -0.357 174.404 174.600 0.269 0.000 1.092 190 S CA -0.826 57.547 58.200 0.289 0.000 1.048 190 S CB 2.050 65.349 63.200 0.165 0.000 1.053 190 S HN 0.881 nan 8.310 nan 0.000 0.501 191 R N 1.138 121.574 120.500 -0.106 0.000 2.582 191 R HA 0.206 4.552 4.340 0.011 0.000 0.271 191 R C -0.187 175.892 176.300 -0.369 0.000 1.078 191 R CA -0.222 55.439 56.100 -0.731 0.000 1.127 191 R CB 0.388 30.052 30.300 -1.061 0.000 1.038 191 R HN 0.783 nan 8.270 nan 0.000 0.500 192 Q N 4.017 123.523 119.800 -0.490 0.000 3.150 192 Q HA 0.053 4.400 4.340 0.011 0.000 0.297 192 Q C -1.071 174.654 176.000 -0.460 0.000 1.382 192 Q CA -0.329 55.241 55.803 -0.389 0.000 1.059 192 Q CB -0.033 28.550 28.738 -0.258 0.000 1.559 192 Q HN 0.428 nan 8.270 nan 0.000 0.548 193 Y N -0.998 119.014 120.300 -0.481 0.000 2.712 193 Y HA 0.140 4.696 4.550 0.011 0.000 0.333 193 Y C 0.345 176.213 175.900 -0.053 0.000 1.225 193 Y CA -0.196 57.544 58.100 -0.601 0.000 1.499 193 Y CB 0.225 38.288 38.460 -0.661 0.000 1.288 193 Y HN 0.466 nan 8.280 nan 0.000 0.575 194 F N 0.298 120.167 119.950 -0.135 0.000 1.771 194 F HA -0.183 4.350 4.527 0.011 0.000 0.252 194 F C 1.750 177.590 175.800 0.068 0.000 1.272 194 F CA 0.967 58.927 58.000 -0.067 0.000 1.227 194 F CB -1.032 37.832 39.000 -0.227 0.000 2.086 194 F HN 0.392 nan 8.300 nan 0.000 0.104 195 S N 0.801 116.655 115.700 0.257 0.000 2.440 195 S HA -0.210 4.266 4.470 0.011 0.000 0.240 195 S C 1.387 176.023 174.600 0.060 0.000 1.014 195 S CA 1.677 59.947 58.200 0.116 0.000 0.980 195 S CB -1.024 62.319 63.200 0.239 0.000 0.775 195 S HN 0.561 nan 8.310 nan 0.000 0.499 196 Y N 0.961 121.180 120.300 -0.135 0.000 2.632 196 Y HA 0.294 4.851 4.550 0.011 0.000 0.301 196 Y C 1.641 177.456 175.900 -0.142 0.000 1.172 196 Y CA -0.659 57.353 58.100 -0.146 0.000 1.328 196 Y CB -0.679 37.644 38.460 -0.229 0.000 1.016 196 Y HN 0.328 nan 8.280 nan 0.000 0.529 197 I N -0.344 120.187 120.570 -0.065 0.000 2.900 197 I HA -0.000 4.176 4.170 0.011 0.000 0.251 197 I C -0.738 175.268 176.117 -0.186 0.000 1.102 197 I CA -0.009 61.218 61.300 -0.121 0.000 1.457 197 I CB -0.782 37.129 38.000 -0.148 0.000 1.285 197 I HN -0.109 nan 8.210 nan 0.000 0.459 198 P HA -0.016 nan 4.420 nan 0.000 0.230 198 P C 0.688 177.926 177.300 -0.103 0.000 1.158 198 P CA 1.311 64.312 63.100 -0.166 0.000 0.769 198 P CB 0.006 31.603 31.700 -0.173 0.000 0.807 199 N N -1.790 116.850 118.700 -0.100 0.000 2.273 199 N HA 0.149 4.896 4.740 0.011 0.000 0.192 199 N C 0.910 176.434 175.510 0.022 0.000 1.132 199 N CA 0.369 53.394 53.050 -0.042 0.000 0.887 199 N CB 0.848 39.291 38.487 -0.074 0.000 1.048 199 N HN 0.091 nan 8.380 nan 0.000 0.490 200 I N 0.046 120.588 120.570 -0.046 0.000 3.680 200 I HA 0.076 4.252 4.170 0.011 0.000 0.261 200 I C 1.822 177.815 176.117 -0.207 0.000 1.121 200 I CA 0.027 61.310 61.300 -0.029 0.000 1.429 200 I CB -0.509 37.463 38.000 -0.047 0.000 1.719 200 I HN -0.197 nan 8.210 nan 0.000 0.413 201 I N 1.971 122.448 120.570 -0.156 0.000 2.076 201 I HA -0.257 3.919 4.170 0.011 0.000 0.237 201 I C 2.730 178.649 176.117 -0.330 0.000 1.059 201 I CA 1.812 63.011 61.300 -0.168 0.000 1.317 201 I CB -1.022 36.956 38.000 -0.035 0.000 1.037 201 I HN 0.154 nan 8.210 nan 0.000 0.398 202 L N 0.308 121.299 121.223 -0.387 0.000 1.961 202 L HA -0.174 4.173 4.340 0.011 0.000 0.210 202 L C 0.044 176.355 176.870 -0.932 0.000 1.072 202 L CA 1.838 56.253 54.840 -0.707 0.000 0.749 202 L CB -2.407 39.243 42.059 -0.682 0.000 0.889 202 L HN 0.128 nan 8.230 nan 0.000 0.432 203 P HA -0.272 nan 4.420 nan 0.000 0.219 203 P C 1.912 178.785 177.300 -0.711 0.000 1.158 203 P CA 1.868 64.688 63.100 -0.467 0.000 0.895 203 P CB -0.094 31.500 31.700 -0.177 0.000 0.792 204 M N -1.746 117.284 119.600 -0.950 0.000 2.108 204 M HA -0.180 4.307 4.480 0.011 0.000 0.261 204 M C 2.004 177.947 176.300 -0.596 0.000 1.066 204 M CA 1.830 56.590 55.300 -0.900 0.000 1.107 204 M CB -0.625 31.561 32.600 -0.690 0.000 1.356 204 M HN -0.068 nan 8.290 nan 0.000 0.406 205 L N -1.065 119.767 121.223 -0.652 0.000 1.988 205 L HA -0.217 4.129 4.340 0.011 0.000 0.207 205 L C 2.261 178.507 176.870 -1.041 0.000 1.071 205 L CA 1.519 55.847 54.840 -0.854 0.000 0.744 205 L CB -0.865 40.744 42.059 -0.750 0.000 0.893 205 L HN 0.265 nan 8.230 nan 0.000 0.433 206 F N 0.785 120.309 119.950 -0.711 0.000 2.048 206 F HA -0.389 4.145 4.527 0.011 0.000 0.296 206 F C 2.609 178.159 175.800 -0.417 0.000 1.109 206 F CA 1.643 59.361 58.000 -0.471 0.000 1.214 206 F CB -0.626 38.234 39.000 -0.234 0.000 0.963 206 F HN 0.163 nan 8.300 nan 0.000 0.491 207 I N -0.631 119.853 120.570 -0.144 0.000 2.315 207 I HA -0.266 3.910 4.170 0.011 0.000 0.251 207 I C 2.237 178.205 176.117 -0.249 0.000 1.125 207 I CA 1.473 62.702 61.300 -0.118 0.000 1.392 207 I CB -0.632 37.350 38.000 -0.030 0.000 1.065 207 I HN 0.202 nan 8.210 nan 0.000 0.424 208 L N 0.221 121.150 121.223 -0.489 0.000 2.156 208 L HA -0.039 4.308 4.340 0.011 0.000 0.208 208 L C 2.114 178.390 176.870 -0.991 0.000 1.095 208 L CA 1.682 56.035 54.840 -0.811 0.000 0.770 208 L CB -0.553 40.952 42.059 -0.923 0.000 0.914 208 L HN 0.108 nan 8.230 nan 0.000 0.439 209 F N 0.184 119.724 119.950 -0.684 0.000 2.074 209 F HA -0.053 4.480 4.527 0.010 0.000 0.293 209 F C 2.415 178.023 175.800 -0.321 0.000 1.116 209 F CA 1.046 58.742 58.000 -0.506 0.000 1.212 209 F CB -1.308 37.635 39.000 -0.095 0.000 0.998 209 F HN -0.022 nan 8.300 nan 0.000 0.471 210 I N 0.247 120.797 120.570 -0.033 0.000 2.236 210 I HA -0.398 3.778 4.170 0.011 0.000 0.249 210 I C 2.698 178.738 176.117 -0.129 0.000 1.102 210 I CA 1.671 62.932 61.300 -0.065 0.000 1.365 210 I CB -0.928 37.037 38.000 -0.060 0.000 1.051 210 I HN 0.246 nan 8.210 nan 0.000 0.420 211 S N 2.256 117.789 115.700 -0.277 0.000 2.369 211 S HA -0.240 4.237 4.470 0.011 0.000 0.225 211 S C 1.478 175.936 174.600 -0.236 0.000 1.043 211 S CA 2.034 60.032 58.200 -0.336 0.000 1.074 211 S CB -0.703 62.039 63.200 -0.763 0.000 0.962 211 S HN 0.681 nan 8.310 nan 0.000 0.433 212 W N 1.020 122.118 121.300 -0.337 0.000 3.305 212 W HA 0.581 5.246 4.660 0.009 0.000 0.392 212 W C 1.467 177.744 176.519 -0.404 0.000 1.121 212 W CA -0.584 56.361 57.345 -0.666 0.000 1.909 212 W CB -1.673 27.321 29.460 -0.777 0.000 1.065 212 W HN 0.095 nan 8.180 nan 0.000 0.714 213 T N 1.564 116.171 114.554 0.089 0.000 2.822 213 T HA -0.152 4.204 4.350 0.011 0.000 0.270 213 T C 1.852 176.656 174.700 0.174 0.000 1.064 213 T CA 2.260 64.409 62.100 0.082 0.000 1.131 213 T CB -0.185 68.685 68.868 0.004 0.000 0.858 213 T HN 0.342 nan 8.240 nan 0.000 0.483 214 A N -0.684 122.151 122.820 0.026 0.000 2.252 214 A HA 0.288 4.614 4.320 0.011 0.000 0.207 214 A C 1.569 179.288 177.584 0.224 0.000 1.194 214 A CA 0.169 52.253 52.037 0.078 0.000 0.809 214 A CB -0.792 18.213 19.000 0.009 0.000 0.814 214 A HN 0.674 nan 8.150 nan 0.000 0.482 215 F N -2.252 117.843 119.950 0.243 0.000 2.473 215 F HA -0.022 4.511 4.527 0.009 0.000 0.294 215 F C 1.555 177.273 175.800 -0.137 0.000 1.103 215 F CA -0.241 57.727 58.000 -0.054 0.000 1.442 215 F CB 0.106 38.912 39.000 -0.323 0.000 1.097 215 F HN 0.446 nan 8.300 nan 0.000 0.547 216 W N 0.926 122.307 121.300 0.136 0.000 3.391 216 W HA 0.240 4.905 4.660 0.009 0.000 0.372 216 W C 0.585 177.135 176.519 0.052 0.000 1.171 216 W CA 0.052 57.437 57.345 0.067 0.000 1.862 216 W CB 0.014 29.499 29.460 0.041 0.000 1.048 216 W HN -0.179 nan 8.180 nan 0.000 0.726 217 S N -0.648 115.193 115.700 0.234 0.000 2.634 217 S HA 0.534 5.010 4.470 0.011 0.000 0.296 217 S C 0.662 175.337 174.600 0.125 0.000 1.104 217 S CA -0.248 58.047 58.200 0.160 0.000 0.920 217 S CB 1.908 65.193 63.200 0.143 0.000 1.111 217 S HN -0.022 nan 8.310 nan 0.000 0.493 218 T N 0.440 115.061 114.554 0.111 0.000 2.966 218 T HA 0.173 4.530 4.350 0.011 0.000 0.254 218 T C 0.492 175.282 174.700 0.151 0.000 0.961 218 T CA 0.234 62.402 62.100 0.114 0.000 0.915 218 T CB -0.197 68.718 68.868 0.079 0.000 1.186 218 T HN 0.757 nan 8.240 nan 0.000 0.505 219 S N 2.176 117.954 115.700 0.130 0.000 2.498 219 S HA 0.149 4.626 4.470 0.011 0.000 0.281 219 S C 0.764 175.465 174.600 0.167 0.000 1.265 219 S CA -0.637 57.646 58.200 0.138 0.000 1.071 219 S CB 0.266 63.519 63.200 0.089 0.000 0.894 219 S HN 0.285 nan 8.310 nan 0.000 0.491 220 Y N 3.306 123.630 120.300 0.040 0.000 2.163 220 Y HA -0.059 4.495 4.550 0.007 0.000 0.288 220 Y C 2.092 177.969 175.900 -0.037 0.000 1.136 220 Y CA 1.830 59.902 58.100 -0.046 0.000 1.147 220 Y CB -0.424 37.876 38.460 -0.266 0.000 0.987 220 Y HN 0.836 nan 8.280 nan 0.000 0.509 221 E N -0.725 119.482 120.200 0.012 0.000 2.333 221 E HA -0.117 4.240 4.350 0.011 0.000 0.198 221 E C 1.624 178.189 176.600 -0.058 0.000 1.007 221 E CA 0.758 57.127 56.400 -0.051 0.000 0.845 221 E CB -0.135 29.578 29.700 0.020 0.000 0.766 221 E HN 0.487 nan 8.360 nan 0.000 0.507 222 A N 0.247 123.050 122.820 -0.027 0.000 2.431 222 A HA 0.131 4.457 4.320 0.011 0.000 0.239 222 A C 1.294 178.863 177.584 -0.026 0.000 1.230 222 A CA -0.177 51.849 52.037 -0.018 0.000 0.928 222 A CB 0.346 19.355 19.000 0.014 0.000 1.006 222 A HN 0.005 nan 8.150 nan 0.000 0.520 223 N N -0.420 118.247 118.700 -0.056 0.000 2.356 223 N HA -0.002 4.744 4.740 0.011 0.000 0.178 223 N C 1.673 177.104 175.510 -0.132 0.000 1.075 223 N CA 1.456 54.476 53.050 -0.050 0.000 0.889 223 N CB 0.629 39.129 38.487 0.023 0.000 0.999 223 N HN 0.434 nan 8.380 nan 0.000 0.464 224 V N -2.845 116.923 119.914 -0.243 0.000 2.575 224 V HA 0.100 4.227 4.120 0.011 0.000 0.242 224 V C 1.775 177.796 176.094 -0.121 0.000 1.045 224 V CA 1.143 63.300 62.300 -0.238 0.000 1.065 224 V CB -1.020 30.561 31.823 -0.404 0.000 0.717 224 V HN -0.044 nan 8.190 nan 0.000 0.467 225 T N 1.475 115.966 114.554 -0.105 0.000 2.996 225 T HA -0.011 4.345 4.350 0.011 0.000 0.271 225 T C 1.524 176.204 174.700 -0.034 0.000 1.126 225 T CA 1.671 63.738 62.100 -0.054 0.000 1.103 225 T CB -0.268 68.576 68.868 -0.040 0.000 0.870 225 T HN 0.279 nan 8.240 nan 0.000 0.528 226 L N 0.222 121.421 121.223 -0.041 0.000 2.327 226 L HA 0.176 4.523 4.340 0.011 0.000 0.192 226 L C 2.471 179.334 176.870 -0.013 0.000 1.158 226 L CA 1.110 55.935 54.840 -0.025 0.000 0.813 226 L CB -0.934 41.111 42.059 -0.024 0.000 1.021 226 L HN 0.072 nan 8.230 nan 0.000 0.481 227 V N -0.438 119.467 119.914 -0.015 0.000 2.427 227 V HA -0.191 3.935 4.120 0.011 0.000 0.248 227 V C 2.612 178.767 176.094 0.102 0.000 1.051 227 V CA 1.149 63.462 62.300 0.021 0.000 1.048 227 V CB -0.528 31.310 31.823 0.026 0.000 0.666 227 V HN 0.219 nan 8.190 nan 0.000 0.456 228 V N -0.149 119.793 119.914 0.048 0.000 2.270 228 V HA -0.218 3.909 4.120 0.011 0.000 0.245 228 V C 2.640 178.767 176.094 0.056 0.000 1.043 228 V CA 2.309 64.642 62.300 0.055 0.000 1.014 228 V CB -0.613 31.215 31.823 0.007 0.000 0.645 228 V HN 0.540 nan 8.190 nan 0.000 0.447 229 S N 0.327 116.046 115.700 0.031 0.000 2.387 229 S HA -0.239 4.237 4.470 0.011 0.000 0.230 229 S C 2.138 176.770 174.600 0.054 0.000 1.035 229 S CA 2.133 60.350 58.200 0.029 0.000 1.014 229 S CB -0.449 62.758 63.200 0.012 0.000 0.836 229 S HN 0.899 nan 8.310 nan 0.000 0.466 230 T N 0.248 114.856 114.554 0.091 0.000 2.942 230 T HA 0.058 4.415 4.350 0.011 0.000 0.265 230 T C 1.724 176.527 174.700 0.171 0.000 1.062 230 T CA 0.779 62.967 62.100 0.146 0.000 1.139 230 T CB -0.430 68.533 68.868 0.160 0.000 0.883 230 T HN 0.227 nan 8.240 nan 0.000 0.468 231 L N 1.020 122.334 121.223 0.152 0.000 2.083 231 L HA 0.171 4.517 4.340 0.011 0.000 0.209 231 L C 2.279 179.064 176.870 -0.142 0.000 1.083 231 L CA 1.172 55.872 54.840 -0.234 0.000 0.752 231 L CB -0.911 41.096 42.059 -0.086 0.000 0.899 231 L HN 0.312 nan 8.230 nan 0.000 0.433 232 I N -0.276 120.283 120.570 -0.018 0.000 2.091 232 I HA -0.409 3.767 4.170 0.011 0.000 0.239 232 I C 2.577 178.696 176.117 0.003 0.000 1.061 232 I CA 1.625 62.925 61.300 -0.001 0.000 1.317 232 I CB -0.568 37.440 38.000 0.012 0.000 1.031 232 I HN 0.412 nan 8.210 nan 0.000 0.401 233 A N -0.372 122.469 122.820 0.036 0.000 1.948 233 A HA -0.352 3.974 4.320 0.011 0.000 0.220 233 A C 2.095 179.781 177.584 0.170 0.000 1.177 233 A CA 2.391 54.486 52.037 0.096 0.000 0.636 233 A CB -1.134 17.954 19.000 0.145 0.000 0.815 233 A HN 0.629 nan 8.150 nan 0.000 0.449 234 H N -0.288 118.743 119.070 -0.065 0.000 2.387 234 H HA -0.020 4.542 4.556 0.011 0.000 0.299 234 H C 1.695 176.953 175.328 -0.118 0.000 1.090 234 H CA 1.927 57.871 56.048 -0.173 0.000 1.332 234 H CB -0.225 29.157 29.762 -0.634 0.000 1.386 234 H HN 0.473 nan 8.280 nan 0.000 0.516 235 I N 0.140 120.660 120.570 -0.083 0.000 2.286 235 I HA -0.237 3.939 4.170 0.011 0.000 0.248 235 I C 2.728 178.813 176.117 -0.054 0.000 1.115 235 I CA 0.913 62.204 61.300 -0.014 0.000 1.392 235 I CB -0.501 37.532 38.000 0.056 0.000 1.065 235 I HN 0.399 nan 8.210 nan 0.000 0.418 236 A N 0.907 123.682 122.820 -0.076 0.000 1.948 236 A HA -0.224 4.102 4.320 0.011 0.000 0.220 236 A C 2.062 179.454 177.584 -0.319 0.000 1.177 236 A CA 1.854 53.775 52.037 -0.193 0.000 0.636 236 A CB -0.910 17.943 19.000 -0.245 0.000 0.815 236 A HN 0.367 nan 8.150 nan 0.000 0.449 237 F N -0.672 119.148 119.950 -0.218 0.000 2.147 237 F HA -0.014 4.519 4.527 0.010 0.000 0.291 237 F C 2.139 177.799 175.800 -0.233 0.000 1.093 237 F CA 1.212 59.068 58.000 -0.241 0.000 1.263 237 F CB -0.812 38.003 39.000 -0.309 0.000 1.036 237 F HN 0.312 nan 8.300 nan 0.000 0.481 238 N N 0.788 119.412 118.700 -0.127 0.000 2.133 238 N HA -0.242 4.505 4.740 0.011 0.000 0.193 238 N C 1.669 177.175 175.510 -0.006 0.000 1.012 238 N CA 1.651 54.671 53.050 -0.050 0.000 0.871 238 N CB -0.316 38.222 38.487 0.085 0.000 1.011 238 N HN 0.286 nan 8.380 nan 0.000 0.435 239 I N -0.783 119.765 120.570 -0.037 0.000 2.400 239 I HA -0.108 4.068 4.170 0.011 0.000 0.248 239 I C 1.920 177.993 176.117 -0.073 0.000 1.109 239 I CA 0.211 61.483 61.300 -0.047 0.000 1.425 239 I CB -0.071 37.897 38.000 -0.053 0.000 1.094 239 I HN 0.220 nan 8.210 nan 0.000 0.425 240 L N 0.034 121.190 121.223 -0.111 0.000 2.079 240 L HA -0.209 4.137 4.340 0.011 0.000 0.210 240 L C 2.240 179.065 176.870 -0.076 0.000 1.081 240 L CA 1.821 56.586 54.840 -0.125 0.000 0.752 240 L CB -0.270 41.669 42.059 -0.201 0.000 0.896 240 L HN 0.008 nan 8.230 nan 0.000 0.433 241 V N -0.930 118.961 119.914 -0.037 0.000 2.446 241 V HA -0.179 3.948 4.120 0.011 0.000 0.244 241 V C 2.395 178.468 176.094 -0.035 0.000 1.039 241 V CA 1.534 63.838 62.300 0.007 0.000 1.045 241 V CB -0.405 31.458 31.823 0.066 0.000 0.681 241 V HN 0.527 nan 8.190 nan 0.000 0.459 242 E N -0.255 119.917 120.200 -0.046 0.000 2.333 242 E HA -0.209 4.148 4.350 0.011 0.000 0.198 242 E C 2.089 178.626 176.600 -0.105 0.000 1.007 242 E CA 1.472 57.824 56.400 -0.079 0.000 0.845 242 E CB 0.067 29.738 29.700 -0.049 0.000 0.766 242 E HN 0.555 nan 8.360 nan 0.000 0.507 243 T N 0.454 114.956 114.554 -0.087 0.000 2.770 243 T HA -0.011 4.345 4.350 0.011 0.000 0.258 243 T C 1.135 175.779 174.700 -0.093 0.000 1.039 243 T CA 0.548 62.599 62.100 -0.083 0.000 1.143 243 T CB -0.059 68.768 68.868 -0.069 0.000 0.866 243 T HN 0.161 nan 8.240 nan 0.000 0.428 244 N N 1.672 120.320 118.700 -0.088 0.000 2.652 244 N HA 0.210 4.956 4.740 0.011 0.000 0.259 244 N C -1.156 174.241 175.510 -0.188 0.000 1.240 244 N CA 0.122 53.127 53.050 -0.076 0.000 0.951 244 N CB 0.086 38.570 38.487 -0.005 0.000 1.281 244 N HN 0.162 nan 8.380 nan 0.000 0.507 245 L N 0.655 121.714 121.223 -0.274 0.000 2.666 245 L HA 0.353 4.699 4.340 0.011 0.000 0.259 245 L C -2.433 174.197 176.870 -0.401 0.000 0.919 245 L CA -1.424 53.105 54.840 -0.517 0.000 0.927 245 L CB 2.406 44.093 42.059 -0.620 0.000 1.423 245 L HN -0.041 nan 8.230 nan 0.000 0.426 246 P HA 0.217 nan 4.420 nan 0.000 0.277 246 P C -0.973 176.194 177.300 -0.222 0.000 1.271 246 P CA -0.519 62.437 63.100 -0.239 0.000 0.795 246 P CB 0.584 32.209 31.700 -0.126 0.000 1.101 247 K N 0.996 121.321 120.400 -0.126 0.000 2.278 247 K HA 0.115 4.442 4.320 0.011 0.000 0.237 247 K C 0.311 176.845 176.600 -0.110 0.000 1.229 247 K CA 0.138 56.355 56.287 -0.116 0.000 1.155 247 K CB -1.519 30.938 32.500 -0.071 0.000 1.590 247 K HN 0.528 nan 8.250 nan 0.000 0.290 248 T N -0.222 114.205 114.554 -0.212 0.000 2.891 248 T HA 0.020 4.377 4.350 0.011 0.000 0.296 248 T C -1.053 173.508 174.700 -0.232 0.000 1.025 248 T CA -0.816 61.067 62.100 -0.361 0.000 1.149 248 T CB 0.546 68.878 68.868 -0.893 0.000 1.007 248 T HN 0.240 nan 8.240 nan 0.000 0.528 249 P HA 0.143 nan 4.420 nan 0.000 0.249 249 P C -0.179 177.197 177.300 0.128 0.000 1.229 249 P CA 0.175 63.318 63.100 0.072 0.000 0.788 249 P CB -0.166 31.627 31.700 0.154 0.000 1.072 250 Y N -1.928 118.398 120.300 0.043 0.000 2.805 250 Y HA 0.790 5.347 4.550 0.011 0.000 0.321 250 Y C -0.095 175.848 175.900 0.073 0.000 1.203 250 Y CA -2.379 55.749 58.100 0.047 0.000 1.165 250 Y CB -0.012 38.477 38.460 0.050 0.000 1.371 250 Y HN -0.354 nan 8.280 nan 0.000 0.564 251 M N 2.318 122.064 119.600 0.243 0.000 2.205 251 M HA 0.417 4.904 4.480 0.011 0.000 0.344 251 M C -0.672 175.870 176.300 0.404 0.000 1.085 251 M CA -0.515 54.906 55.300 0.202 0.000 1.001 251 M CB 1.210 33.958 32.600 0.245 0.000 1.626 251 M HN 0.855 nan 8.290 nan 0.000 0.442 252 T N 2.486 117.213 114.554 0.289 0.000 2.860 252 T HA 0.109 4.465 4.350 0.011 0.000 0.299 252 T C 0.645 175.698 174.700 0.588 0.000 1.045 252 T CA -0.252 62.124 62.100 0.461 0.000 1.071 252 T CB 0.344 69.374 68.868 0.270 0.000 0.985 252 T HN 0.692 nan 8.240 nan 0.000 0.537 253 Y N 1.921 122.516 120.300 0.492 0.000 2.163 253 Y HA -0.080 4.477 4.550 0.011 0.000 0.288 253 Y C 2.646 178.536 175.900 -0.017 0.000 1.136 253 Y CA 2.104 60.169 58.100 -0.057 0.000 1.147 253 Y CB -1.016 37.577 38.460 0.222 0.000 0.987 253 Y HN 0.802 nan 8.280 nan 0.000 0.509 254 T N -2.303 112.311 114.554 0.100 0.000 3.055 254 T HA 0.080 4.437 4.350 0.011 0.000 0.265 254 T C 2.110 176.839 174.700 0.048 0.000 1.111 254 T CA 0.656 62.753 62.100 -0.004 0.000 1.118 254 T CB -0.806 68.192 68.868 0.216 0.000 0.909 254 T HN 0.415 nan 8.240 nan 0.000 0.501 255 G N 1.248 110.116 108.800 0.112 0.000 2.422 255 G HA2 0.130 4.096 3.960 0.011 0.000 0.218 255 G HA3 0.130 4.096 3.960 0.011 0.000 0.218 255 G C 1.682 176.652 174.900 0.117 0.000 1.140 255 G CA 0.594 45.760 45.100 0.110 0.000 0.775 255 G HN 0.642 nan 8.290 nan 0.000 0.545 256 A N 1.723 124.559 122.820 0.028 0.000 1.825 256 A HA 0.025 4.351 4.320 0.011 0.000 0.214 256 A C 2.433 180.028 177.584 0.019 0.000 1.206 256 A CA 1.598 53.642 52.037 0.011 0.000 0.609 256 A CB -0.658 18.221 19.000 -0.202 0.000 0.851 256 A HN 0.686 nan 8.150 nan 0.000 0.445 257 I N -2.029 118.415 120.570 -0.211 0.000 2.264 257 I HA -0.197 3.979 4.170 0.011 0.000 0.248 257 I C 2.262 178.384 176.117 0.008 0.000 1.111 257 I CA 1.958 63.152 61.300 -0.176 0.000 1.382 257 I CB -0.349 37.446 38.000 -0.342 0.000 1.060 257 I HN 0.336 nan 8.210 nan 0.000 0.418 258 I N 0.258 120.873 120.570 0.075 0.000 2.361 258 I HA -0.284 3.892 4.170 0.011 0.000 0.251 258 I C 2.341 178.701 176.117 0.405 0.000 1.133 258 I CA 1.612 63.039 61.300 0.211 0.000 1.413 258 I CB -0.068 38.035 38.000 0.172 0.000 1.073 258 I HN 0.381 nan 8.210 nan 0.000 0.424 259 F N 0.259 120.346 119.950 0.228 0.000 2.317 259 F HA -0.094 4.440 4.527 0.011 0.000 0.293 259 F C 2.262 178.213 175.800 0.250 0.000 1.085 259 F CA 0.943 59.127 58.000 0.306 0.000 1.390 259 F CB -0.178 38.910 39.000 0.146 0.000 1.077 259 F HN -0.073 nan 8.300 nan 0.000 0.517 260 M N 0.184 119.890 119.600 0.177 0.000 2.149 260 M HA -0.202 4.285 4.480 0.011 0.000 0.261 260 M C 1.806 178.137 176.300 0.052 0.000 1.064 260 M CA 1.685 57.034 55.300 0.081 0.000 1.102 260 M CB -0.414 32.217 32.600 0.052 0.000 1.369 260 M HN 0.195 nan 8.290 nan 0.000 0.408 261 I N 0.259 120.832 120.570 0.006 0.000 2.179 261 I HA -0.285 3.891 4.170 0.011 0.000 0.242 261 I C 2.178 178.272 176.117 -0.039 0.000 1.088 261 I CA 1.510 62.763 61.300 -0.078 0.000 1.357 261 I CB -1.968 35.877 38.000 -0.258 0.000 1.051 261 I HN 0.293 nan 8.210 nan 0.000 0.409 262 Y N 0.438 120.607 120.300 -0.218 0.000 2.173 262 Y HA -0.290 4.267 4.550 0.010 0.000 0.282 262 Y C 2.390 178.282 175.900 -0.014 0.000 1.192 262 Y CA 1.248 59.221 58.100 -0.212 0.000 1.176 262 Y CB -0.526 37.754 38.460 -0.300 0.000 0.969 262 Y HN 0.098 nan 8.280 nan 0.000 0.519 263 L N -1.796 119.516 121.223 0.149 0.000 2.017 263 L HA -0.205 4.141 4.340 0.011 0.000 0.208 263 L C 2.068 179.135 176.870 0.328 0.000 1.073 263 L CA 1.576 56.543 54.840 0.213 0.000 0.745 263 L CB -1.719 40.441 42.059 0.169 0.000 0.894 263 L HN 0.139 nan 8.230 nan 0.000 0.432 264 F N -1.798 118.218 119.950 0.111 0.000 2.408 264 F HA -0.202 4.331 4.527 0.011 0.000 0.300 264 F C 2.210 178.091 175.800 0.135 0.000 1.090 264 F CA 0.748 58.789 58.000 0.069 0.000 1.427 264 F CB -0.835 38.216 39.000 0.086 0.000 1.070 264 F HN 0.080 nan 8.300 nan 0.000 0.549 265 Y N -2.789 117.637 120.300 0.210 0.000 2.448 265 Y HA -0.059 4.497 4.550 0.010 0.000 0.289 265 Y C 2.175 178.223 175.900 0.246 0.000 1.114 265 Y CA 0.444 58.640 58.100 0.160 0.000 1.235 265 Y CB -0.511 37.965 38.460 0.027 0.000 1.045 265 Y HN 0.003 nan 8.280 nan 0.000 0.554 266 F N 0.190 120.298 119.950 0.263 0.000 2.053 266 F HA -0.162 4.372 4.527 0.012 0.000 0.292 266 F C 2.490 178.408 175.800 0.197 0.000 1.125 266 F CA 1.672 59.786 58.000 0.190 0.000 1.193 266 F CB -0.890 38.188 39.000 0.129 0.000 0.996 266 F HN -0.127 nan 8.300 nan 0.000 0.470 267 V N -0.444 119.632 119.914 0.270 0.000 2.568 267 V HA -0.147 3.979 4.120 0.011 0.000 0.253 267 V C 2.234 178.599 176.094 0.451 0.000 1.072 267 V CA 1.503 63.940 62.300 0.229 0.000 1.084 267 V CB -1.983 29.923 31.823 0.137 0.000 0.676 267 V HN 0.384 nan 8.190 nan 0.000 0.469 268 A N 0.531 123.691 122.820 0.567 0.000 1.845 268 A HA -0.100 4.227 4.320 0.011 0.000 0.215 268 A C 2.415 180.202 177.584 0.339 0.000 1.195 268 A CA 2.246 54.691 52.037 0.680 0.000 0.616 268 A CB -1.106 18.223 19.000 0.548 0.000 0.832 268 A HN 0.445 nan 8.150 nan 0.000 0.443 269 V N 0.396 120.427 119.914 0.195 0.000 2.392 269 V HA -0.257 3.869 4.120 0.011 0.000 0.249 269 V C 2.443 178.561 176.094 0.040 0.000 1.059 269 V CA 1.760 64.111 62.300 0.085 0.000 1.051 269 V CB -0.624 31.215 31.823 0.027 0.000 0.658 269 V HN 0.511 nan 8.190 nan 0.000 0.455 270 I N -0.156 120.397 120.570 -0.029 0.000 2.127 270 I HA -0.201 3.976 4.170 0.011 0.000 0.241 270 I C 2.607 178.758 176.117 0.057 0.000 1.075 270 I CA 1.717 62.992 61.300 -0.042 0.000 1.334 270 I CB -1.096 36.864 38.000 -0.066 0.000 1.040 270 I HN 0.459 nan 8.210 nan 0.000 0.405 271 E N 1.020 121.285 120.200 0.109 0.000 2.012 271 E HA -0.202 4.154 4.350 0.011 0.000 0.197 271 E C 2.311 178.977 176.600 0.110 0.000 1.007 271 E CA 2.545 58.982 56.400 0.062 0.000 0.816 271 E CB -0.380 29.301 29.700 -0.032 0.000 0.762 271 E HN 0.339 nan 8.360 nan 0.000 0.451 272 V N -0.137 119.892 119.914 0.191 0.000 2.453 272 V HA -0.235 3.891 4.120 0.011 0.000 0.252 272 V C 2.262 178.542 176.094 0.310 0.000 1.068 272 V CA 2.585 65.029 62.300 0.240 0.000 1.070 272 V CB -1.305 30.649 31.823 0.218 0.000 0.664 272 V HN 0.157 nan 8.190 nan 0.000 0.461 273 T N -0.196 114.517 114.554 0.266 0.000 2.777 273 T HA -0.081 4.275 4.350 0.011 0.000 0.266 273 T C 1.939 176.717 174.700 0.129 0.000 1.040 273 T CA 1.770 64.014 62.100 0.240 0.000 1.141 273 T CB -0.137 68.823 68.868 0.154 0.000 0.868 273 T HN 0.356 nan 8.240 nan 0.000 0.444 274 V N 1.551 121.526 119.914 0.102 0.000 2.307 274 V HA -0.082 4.045 4.120 0.011 0.000 0.245 274 V C 2.312 178.445 176.094 0.064 0.000 1.045 274 V CA 1.440 63.788 62.300 0.080 0.000 1.024 274 V CB -0.461 31.388 31.823 0.043 0.000 0.651 274 V HN 0.496 nan 8.190 nan 0.000 0.449 275 Q N -1.241 118.592 119.800 0.055 0.000 2.536 275 Q HA -0.218 4.128 4.340 0.011 0.000 0.207 275 Q C 1.162 177.211 176.000 0.082 0.000 0.940 275 Q CA 1.242 57.067 55.803 0.038 0.000 1.020 275 Q CB -0.154 28.605 28.738 0.035 0.000 1.019 275 Q HN 0.875 nan 8.270 nan 0.000 0.554 276 H N -1.943 117.091 119.070 -0.060 0.000 1.837 276 H HA 0.016 4.576 4.556 0.007 0.000 0.168 276 H C 0.146 175.427 175.328 -0.078 0.000 0.966 276 H CA -0.014 55.950 56.048 -0.141 0.000 1.037 276 H CB -0.123 29.392 29.762 -0.412 0.000 1.008 276 H HN 0.257 nan 8.280 nan 0.000 0.340 277 Y N 0.855 121.114 120.300 -0.069 0.000 2.506 277 Y HA 0.160 4.716 4.550 0.009 0.000 0.335 277 Y C 0.364 176.211 175.900 -0.089 0.000 1.218 277 Y CA 0.445 58.492 58.100 -0.088 0.000 1.260 277 Y CB 0.080 38.517 38.460 -0.038 0.000 1.085 277 Y HN 0.296 nan 8.280 nan 0.000 0.495 278 L N 0.009 121.168 121.223 -0.107 0.000 3.519 278 L HA 0.275 4.621 4.340 0.011 0.000 0.323 278 L C 0.513 177.296 176.870 -0.146 0.000 1.289 278 L CA 0.138 54.897 54.840 -0.135 0.000 1.039 278 L CB 0.254 42.277 42.059 -0.060 0.000 1.438 278 L HN 0.003 nan 8.230 nan 0.000 0.619 279 K N -1.568 118.714 120.400 -0.196 0.000 2.585 279 K HA 0.173 4.499 4.320 0.011 0.000 0.210 279 K C 1.148 177.597 176.600 -0.252 0.000 1.294 279 K CA 0.949 57.122 56.287 -0.190 0.000 1.025 279 K CB 0.898 33.309 32.500 -0.148 0.000 1.076 279 K HN 0.180 nan 8.250 nan 0.000 0.613 280 V N -1.424 118.295 119.914 -0.325 0.000 2.949 280 V HA 0.234 4.360 4.120 0.011 0.000 0.245 280 V C 0.370 176.308 176.094 -0.260 0.000 1.086 280 V CA 0.017 62.138 62.300 -0.299 0.000 1.097 280 V CB 0.073 31.698 31.823 -0.331 0.000 0.762 280 V HN 0.009 nan 8.190 nan 0.000 0.470 281 E N 2.133 122.135 120.200 -0.331 0.000 2.324 281 E HA 0.211 4.567 4.350 0.011 0.000 0.271 281 E C -0.038 176.439 176.600 -0.205 0.000 1.028 281 E CA 0.106 56.326 56.400 -0.301 0.000 0.890 281 E CB 1.300 30.764 29.700 -0.392 0.000 1.004 281 E HN 0.359 nan 8.360 nan 0.000 0.431 282 S N 3.212 118.818 115.700 -0.156 0.000 4.027 282 S HA -0.053 4.424 4.470 0.011 0.000 0.188 282 S C 0.588 175.124 174.600 -0.107 0.000 1.230 282 S CA 0.397 58.526 58.200 -0.118 0.000 0.920 282 S CB -0.379 62.766 63.200 -0.093 0.000 1.577 282 S HN 0.378 nan 8.310 nan 0.000 0.445 283 Q N 1.611 121.341 119.800 -0.116 0.000 2.632 283 Q HA 0.218 4.564 4.340 0.011 0.000 0.352 283 Q C -2.450 173.495 176.000 -0.092 0.000 0.821 283 Q CA -1.409 54.336 55.803 -0.098 0.000 1.060 283 Q CB 0.633 29.310 28.738 -0.102 0.000 1.429 283 Q HN 0.230 nan 8.270 nan 0.000 0.391 284 P HA -0.018 nan 4.420 nan 0.000 0.239 284 P C 0.891 178.148 177.300 -0.073 0.000 1.184 284 P CA 0.872 63.925 63.100 -0.079 0.000 0.760 284 P CB 0.190 31.848 31.700 -0.071 0.000 0.884 285 A N 0.214 122.992 122.820 -0.070 0.000 1.892 285 A HA -0.256 4.070 4.320 0.011 0.000 0.218 285 A C 2.381 179.922 177.584 -0.072 0.000 1.188 285 A CA 1.971 53.969 52.037 -0.065 0.000 0.631 285 A CB -0.896 18.068 19.000 -0.060 0.000 0.822 285 A HN 0.058 nan 8.150 nan 0.000 0.447 286 R N -0.922 119.533 120.500 -0.076 0.000 2.100 286 R HA 0.235 4.582 4.340 0.011 0.000 0.220 286 R C 2.326 178.571 176.300 -0.091 0.000 1.091 286 R CA 1.258 57.310 56.100 -0.079 0.000 0.986 286 R CB -0.645 29.612 30.300 -0.072 0.000 0.888 286 R HN 0.452 nan 8.270 nan 0.000 0.444 287 A N 0.657 123.424 122.820 -0.088 0.000 1.837 287 A HA -0.162 4.164 4.320 0.011 0.000 0.216 287 A C 2.057 179.574 177.584 -0.112 0.000 1.210 287 A CA 2.014 53.997 52.037 -0.091 0.000 0.632 287 A CB -1.354 17.600 19.000 -0.077 0.000 0.843 287 A HN 0.402 nan 8.150 nan 0.000 0.448 288 A N -1.198 121.558 122.820 -0.106 0.000 2.258 288 A HA 0.266 4.592 4.320 0.011 0.000 0.206 288 A C 1.965 179.463 177.584 -0.144 0.000 1.222 288 A CA 1.403 53.364 52.037 -0.127 0.000 0.822 288 A CB -0.587 18.353 19.000 -0.101 0.000 0.804 288 A HN 0.507 nan 8.150 nan 0.000 0.483 289 S N -0.645 114.973 115.700 -0.136 0.000 2.438 289 S HA 0.070 4.546 4.470 0.011 0.000 0.220 289 S C 1.817 176.311 174.600 -0.178 0.000 1.045 289 S CA 0.613 58.730 58.200 -0.139 0.000 0.940 289 S CB -0.309 62.827 63.200 -0.107 0.000 0.863 289 S HN 0.500 nan 8.310 nan 0.000 0.539 290 I N 1.608 122.073 120.570 -0.175 0.000 2.069 290 I HA -0.229 3.947 4.170 0.011 0.000 0.237 290 I C 2.502 178.415 176.117 -0.340 0.000 1.053 290 I CA 1.749 62.916 61.300 -0.223 0.000 1.311 290 I CB -0.888 37.004 38.000 -0.180 0.000 1.030 290 I HN 0.340 nan 8.210 nan 0.000 0.398 291 T N 0.382 114.743 114.554 -0.323 0.000 2.685 291 T HA -0.256 4.100 4.350 0.011 0.000 0.268 291 T C 2.070 176.451 174.700 -0.531 0.000 1.034 291 T CA 1.277 63.125 62.100 -0.421 0.000 1.149 291 T CB -0.320 68.395 68.868 -0.256 0.000 0.860 291 T HN 0.171 nan 8.240 nan 0.000 0.449 292 R N 0.959 121.218 120.500 -0.402 0.000 2.120 292 R HA 0.072 4.418 4.340 0.011 0.000 0.234 292 R C 2.502 178.560 176.300 -0.403 0.000 1.123 292 R CA 1.536 57.397 56.100 -0.398 0.000 0.975 292 R CB -0.947 29.197 30.300 -0.259 0.000 0.866 292 R HN 0.487 nan 8.270 nan 0.000 0.446 293 A N -0.367 122.228 122.820 -0.374 0.000 1.843 293 A HA -0.062 4.265 4.320 0.011 0.000 0.213 293 A C 2.313 179.637 177.584 -0.433 0.000 1.202 293 A CA 1.494 53.337 52.037 -0.324 0.000 0.607 293 A CB -0.721 18.129 19.000 -0.250 0.000 0.847 293 A HN 0.317 nan 8.150 nan 0.000 0.445 294 S N 0.021 115.322 115.700 -0.665 0.000 2.389 294 S HA -0.283 4.193 4.470 0.011 0.000 0.231 294 S C 1.929 175.974 174.600 -0.924 0.000 1.052 294 S CA 1.824 59.385 58.200 -1.064 0.000 1.053 294 S CB -0.482 61.532 63.200 -1.978 0.000 0.886 294 S HN 0.584 nan 8.310 nan 0.000 0.456 295 R N -0.046 119.959 120.500 -0.825 0.000 2.244 295 R HA -0.123 4.223 4.340 0.011 0.000 0.252 295 R C 1.525 177.730 176.300 -0.158 0.000 1.177 295 R CA 1.205 57.023 56.100 -0.470 0.000 1.004 295 R CB -0.276 29.565 30.300 -0.765 0.000 0.873 295 R HN 0.378 nan 8.270 nan 0.000 0.469 296 I N -1.197 119.252 120.570 -0.201 0.000 3.136 296 I HA 0.080 4.256 4.170 0.011 0.000 0.262 296 I C 2.346 178.436 176.117 -0.044 0.000 1.132 296 I CA 0.652 61.900 61.300 -0.086 0.000 1.450 296 I CB -1.347 36.608 38.000 -0.076 0.000 1.315 296 I HN 0.023 nan 8.210 nan 0.000 0.460 297 A N 1.455 124.242 122.820 -0.054 0.000 1.881 297 A HA -0.277 4.049 4.320 0.011 0.000 0.219 297 A C 2.332 180.023 177.584 0.180 0.000 1.215 297 A CA 1.997 54.069 52.037 0.059 0.000 0.648 297 A CB -1.383 17.662 19.000 0.076 0.000 0.832 297 A HN 0.331 nan 8.150 nan 0.000 0.455 298 F N 0.152 119.990 119.950 -0.186 0.000 2.025 298 F HA -0.175 4.359 4.527 0.012 0.000 0.297 298 F C -0.079 175.678 175.800 -0.073 0.000 1.132 298 F CA 1.900 59.788 58.000 -0.187 0.000 1.191 298 F CB -1.255 37.524 39.000 -0.368 0.000 0.963 298 F HN 0.211 nan 8.300 nan 0.000 0.481 299 P HA -0.132 nan 4.420 nan 0.000 0.218 299 P C 1.653 179.117 177.300 0.274 0.000 1.148 299 P CA 1.168 64.311 63.100 0.070 0.000 0.822 299 P CB -0.017 31.644 31.700 -0.064 0.000 0.784 300 V N -0.457 119.569 119.914 0.186 0.000 2.239 300 V HA -0.186 3.941 4.120 0.011 0.000 0.242 300 V C 2.458 178.693 176.094 0.234 0.000 1.038 300 V CA 1.655 64.061 62.300 0.175 0.000 1.002 300 V CB -1.244 30.639 31.823 0.100 0.000 0.641 300 V HN -0.087 nan 8.190 nan 0.000 0.449 301 V N -0.133 119.923 119.914 0.237 0.000 2.313 301 V HA -0.357 3.769 4.120 0.011 0.000 0.253 301 V C 2.120 178.489 176.094 0.459 0.000 1.070 301 V CA 2.760 65.218 62.300 0.264 0.000 1.057 301 V CB -0.874 31.041 31.823 0.153 0.000 0.653 301 V HN 0.553 nan 8.190 nan 0.000 0.450 302 F N 0.302 120.571 119.950 0.531 0.000 2.000 302 F HA -0.198 4.336 4.527 0.012 0.000 0.295 302 F C 2.241 178.145 175.800 0.174 0.000 1.159 302 F CA 2.159 60.379 58.000 0.366 0.000 1.171 302 F CB -0.576 38.667 39.000 0.406 0.000 0.971 302 F HN 0.066 nan 8.300 nan 0.000 0.479 303 L N -0.193 121.240 121.223 0.351 0.000 2.129 303 L HA -0.227 4.120 4.340 0.011 0.000 0.212 303 L C 2.200 179.095 176.870 0.041 0.000 1.087 303 L CA 1.344 56.278 54.840 0.157 0.000 0.757 303 L CB -0.526 41.675 42.059 0.236 0.000 0.896 303 L HN 0.382 nan 8.230 nan 0.000 0.434 304 L N -0.161 121.115 121.223 0.089 0.000 2.027 304 L HA -0.134 4.213 4.340 0.011 0.000 0.206 304 L C 2.645 179.529 176.870 0.024 0.000 1.074 304 L CA 1.983 56.858 54.840 0.059 0.000 0.745 304 L CB -0.695 41.416 42.059 0.088 0.000 0.898 304 L HN 0.304 nan 8.230 nan 0.000 0.433 305 A N -0.974 121.859 122.820 0.021 0.000 1.972 305 A HA -0.217 4.109 4.320 0.011 0.000 0.219 305 A C 2.048 179.570 177.584 -0.105 0.000 1.169 305 A CA 1.995 54.029 52.037 -0.006 0.000 0.635 305 A CB -0.800 18.234 19.000 0.057 0.000 0.810 305 A HN 0.574 nan 8.150 nan 0.000 0.446 306 N N -0.332 118.221 118.700 -0.244 0.000 2.171 306 N HA -0.006 4.740 4.740 0.011 0.000 0.184 306 N C 1.483 176.964 175.510 -0.048 0.000 1.021 306 N CA 1.201 54.117 53.050 -0.223 0.000 0.854 306 N CB -0.298 37.980 38.487 -0.347 0.000 0.994 306 N HN 0.500 nan 8.380 nan 0.000 0.426 307 I N 0.416 120.973 120.570 -0.022 0.000 2.163 307 I HA -0.256 3.921 4.170 0.011 0.000 0.243 307 I C 1.483 177.662 176.117 0.103 0.000 1.085 307 I CA 0.722 62.044 61.300 0.038 0.000 1.347 307 I CB -0.165 37.845 38.000 0.017 0.000 1.044 307 I HN 0.135 nan 8.210 nan 0.000 0.408 308 I N -0.184 120.430 120.570 0.074 0.000 2.127 308 I HA -0.285 3.892 4.170 0.011 0.000 0.241 308 I C 2.430 178.682 176.117 0.226 0.000 1.075 308 I CA 1.640 63.013 61.300 0.121 0.000 1.334 308 I CB -1.367 36.683 38.000 0.084 0.000 1.040 308 I HN 0.194 nan 8.210 nan 0.000 0.405 309 L N 0.932 122.250 121.223 0.159 0.000 1.973 309 L HA -0.105 4.241 4.340 0.011 0.000 0.208 309 L C 2.648 179.709 176.870 0.319 0.000 1.073 309 L CA 2.293 57.247 54.840 0.191 0.000 0.746 309 L CB -1.197 40.876 42.059 0.023 0.000 0.891 309 L HN 0.243 nan 8.230 nan 0.000 0.433 310 A N -0.769 122.214 122.820 0.272 0.000 1.896 310 A HA -0.369 3.958 4.320 0.011 0.000 0.220 310 A C 2.346 180.115 177.584 0.308 0.000 1.206 310 A CA 2.469 54.667 52.037 0.269 0.000 0.647 310 A CB -1.476 17.548 19.000 0.040 0.000 0.828 310 A HN 0.561 nan 8.150 nan 0.000 0.455 311 F N 0.037 120.081 119.950 0.157 0.000 2.065 311 F HA -0.209 4.324 4.527 0.011 0.000 0.298 311 F C 1.850 177.816 175.800 0.276 0.000 1.112 311 F CA 2.020 60.123 58.000 0.173 0.000 1.212 311 F CB -0.433 38.635 39.000 0.113 0.000 0.975 311 F HN 0.188 nan 8.300 nan 0.000 0.476 312 L N -0.455 121.013 121.223 0.409 0.000 2.137 312 L HA -0.261 4.085 4.340 0.011 0.000 0.213 312 L C 1.871 178.920 176.870 0.299 0.000 1.085 312 L CA 1.869 56.900 54.840 0.318 0.000 0.760 312 L CB -1.151 41.179 42.059 0.451 0.000 0.893 312 L HN 0.224 nan 8.230 nan 0.000 0.434 313 F N -2.667 117.393 119.950 0.183 0.000 2.222 313 F HA 0.032 4.566 4.527 0.011 0.000 0.285 313 F C 2.023 177.832 175.800 0.016 0.000 1.068 313 F CA 0.916 59.017 58.000 0.168 0.000 1.265 313 F CB -0.704 38.492 39.000 0.326 0.000 1.087 313 F HN -0.082 nan 8.300 nan 0.000 0.511 314 F N -0.211 119.770 119.950 0.051 0.000 2.220 314 F HA 0.185 4.718 4.527 0.011 0.000 0.290 314 F C 2.585 178.300 175.800 -0.142 0.000 1.080 314 F CA 0.973 58.925 58.000 -0.079 0.000 1.318 314 F CB -1.506 37.400 39.000 -0.157 0.000 1.063 314 F HN -0.074 nan 8.300 nan 0.000 0.498 315 G N -1.270 107.509 108.800 -0.035 0.000 2.882 315 G HA2 -0.029 3.938 3.960 0.011 0.000 0.206 315 G HA3 -0.029 3.938 3.960 0.011 0.000 0.206 315 G C -0.076 174.580 174.900 -0.407 0.000 1.155 315 G CA 0.362 45.291 45.100 -0.285 0.000 0.800 315 G HN 0.229 nan 8.290 nan 0.000 0.524 316 F N 0.000 119.704 119.950 -0.410 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.827 58.000 -0.288 0.000 1.383 316 F CB 0.000 38.828 39.000 -0.287 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574