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 2xq4_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 0.000 177.210 177.300 -0.149 0.000 1.155 7 P CA 0.000 63.144 63.100 0.073 0.000 0.800 7 P CB 0.000 31.759 31.700 0.099 0.000 0.726 8 P HA 0.296 nan 4.420 nan 0.000 0.276 8 P C -2.517 174.269 177.300 -0.857 0.000 1.252 8 P CA -1.726 60.505 63.100 -1.448 0.000 0.802 8 P CB -0.202 30.944 31.700 -0.924 0.000 1.035 9 P HA 0.264 nan 4.420 nan 0.000 0.286 9 P C 0.120 177.243 177.300 -0.295 0.000 1.321 9 P CA -0.203 62.643 63.100 -0.423 0.000 0.790 9 P CB 0.079 31.604 31.700 -0.291 0.000 0.897 10 I N 2.777 123.230 120.570 -0.195 0.000 2.849 10 I HA 0.023 4.200 4.170 0.011 0.000 0.288 10 I C 1.259 177.316 176.117 -0.100 0.000 1.156 10 I CA 0.205 61.424 61.300 -0.135 0.000 1.394 10 I CB -0.413 37.530 38.000 -0.095 0.000 1.462 10 I HN 0.354 nan 8.210 nan 0.000 0.587 11 A N 5.645 128.405 122.820 -0.101 0.000 2.298 11 A HA 0.453 4.779 4.320 0.011 0.000 0.302 11 A C 0.552 178.106 177.584 -0.050 0.000 1.177 11 A CA -0.523 51.474 52.037 -0.067 0.000 0.912 11 A CB 0.608 19.568 19.000 -0.066 0.000 1.331 11 A HN 0.672 nan 8.150 nan 0.000 0.504 12 D N -1.164 119.215 120.400 -0.034 0.000 2.479 12 D HA 0.217 4.863 4.640 0.011 0.000 0.216 12 D C 0.000 176.285 176.300 -0.025 0.000 1.110 12 D CA 0.430 54.413 54.000 -0.028 0.000 0.841 12 D CB 0.775 41.563 40.800 -0.021 0.000 1.040 12 D HN 0.442 nan 8.370 nan 0.000 0.505 13 E N -0.256 119.930 120.200 -0.024 0.000 2.408 13 E HA 0.368 4.725 4.350 0.011 0.000 0.266 13 E C -2.652 173.935 176.600 -0.020 0.000 1.025 13 E CA -1.808 54.580 56.400 -0.020 0.000 0.881 13 E CB 0.448 30.140 29.700 -0.013 0.000 1.660 13 E HN -0.283 nan 8.360 nan 0.000 0.458 14 P HA 0.022 nan 4.420 nan 0.000 0.258 14 P C -0.289 177.012 177.300 0.001 0.000 1.187 14 P CA -0.062 63.032 63.100 -0.010 0.000 0.767 14 P CB -0.079 31.617 31.700 -0.007 0.000 0.770 15 L N 4.815 126.037 121.223 -0.001 0.000 2.477 15 L HA 0.140 4.487 4.340 0.011 0.000 0.272 15 L C -0.021 176.880 176.870 0.053 0.000 1.157 15 L CA 0.870 55.726 54.840 0.027 0.000 0.889 15 L CB -0.275 41.788 42.059 0.007 0.000 1.158 15 L HN 0.219 nan 8.230 nan 0.000 0.473 16 T N 5.274 119.873 114.554 0.075 0.000 2.794 16 T HA 0.398 4.754 4.350 0.011 0.000 0.296 16 T C -0.197 174.586 174.700 0.139 0.000 0.949 16 T CA -0.276 61.874 62.100 0.083 0.000 1.101 16 T CB 0.662 69.573 68.868 0.071 0.000 0.905 16 T HN 0.448 nan 8.240 nan 0.000 0.516 17 V N 5.711 125.696 119.914 0.119 0.000 2.394 17 V HA 0.340 4.466 4.120 0.011 0.000 0.282 17 V C 0.274 176.457 176.094 0.149 0.000 1.031 17 V CA -1.018 61.379 62.300 0.162 0.000 0.881 17 V CB 1.396 33.262 31.823 0.072 0.000 0.982 17 V HN 0.781 nan 8.190 nan 0.000 0.451 18 N N 3.274 122.088 118.700 0.191 0.000 2.437 18 N HA 0.391 5.138 4.740 0.011 0.000 0.259 18 N C 0.078 175.688 175.510 0.166 0.000 0.983 18 N CA -0.173 52.968 53.050 0.152 0.000 0.937 18 N CB 2.144 40.709 38.487 0.130 0.000 1.122 18 N HN 0.842 nan 8.380 nan 0.000 0.499 19 T N -1.056 113.593 114.554 0.158 0.000 2.923 19 T HA 0.861 5.218 4.350 0.011 0.000 0.281 19 T C 0.428 175.257 174.700 0.215 0.000 0.995 19 T CA -0.944 61.267 62.100 0.185 0.000 0.985 19 T CB 2.087 71.073 68.868 0.197 0.000 1.114 19 T HN 0.447 nan 8.240 nan 0.000 0.548 20 G N -0.027 108.895 108.800 0.204 0.000 2.503 20 G HA2 0.497 4.463 3.960 0.011 0.000 0.305 20 G HA3 0.497 4.463 3.960 0.011 0.000 0.305 20 G C -1.639 173.340 174.900 0.132 0.000 1.575 20 G CA -0.932 44.291 45.100 0.205 0.000 0.890 20 G HN 0.872 nan 8.290 nan 0.000 0.612 21 I N 1.747 122.375 120.570 0.097 0.000 2.439 21 I HA 0.268 4.445 4.170 0.011 0.000 0.285 21 I C -1.201 175.171 176.117 0.425 0.000 1.021 21 I CA -0.872 60.562 61.300 0.223 0.000 1.091 21 I CB 2.271 40.306 38.000 0.058 0.000 1.242 21 I HN 0.565 nan 8.210 nan 0.000 0.439 22 Y N 7.490 128.003 120.300 0.355 0.000 2.700 22 Y HA 0.434 4.991 4.550 0.011 0.000 0.333 22 Y C 0.018 176.031 175.900 0.188 0.000 1.036 22 Y CA -0.588 57.700 58.100 0.313 0.000 1.287 22 Y CB 0.460 39.140 38.460 0.366 0.000 1.132 22 Y HN 0.399 nan 8.280 nan 0.000 0.510 23 L N 7.039 128.275 121.223 0.022 0.000 2.667 23 L HA -0.121 4.226 4.340 0.011 0.000 0.278 23 L C 0.879 177.600 176.870 -0.248 0.000 1.217 23 L CA 0.783 55.539 54.840 -0.140 0.000 0.935 23 L CB 0.269 42.189 42.059 -0.233 0.000 1.193 23 L HN 0.747 nan 8.230 nan 0.000 0.493 24 I N 0.787 121.253 120.570 -0.173 0.000 3.039 24 I HA 0.116 4.292 4.170 0.011 0.000 0.270 24 I C 0.635 176.703 176.117 -0.082 0.000 1.150 24 I CA 0.607 61.827 61.300 -0.132 0.000 1.448 24 I CB 0.340 38.211 38.000 -0.216 0.000 1.197 24 I HN 0.562 nan 8.210 nan 0.000 0.450 25 E N -0.029 120.139 120.200 -0.053 0.000 2.308 25 E HA 0.398 4.755 4.350 0.011 0.000 0.275 25 E C -1.723 174.976 176.600 0.166 0.000 0.890 25 E CA -0.358 56.087 56.400 0.074 0.000 0.754 25 E CB 2.778 32.522 29.700 0.073 0.000 1.207 25 E HN -0.014 nan 8.360 nan 0.000 0.426 26 C N 2.754 122.184 119.300 0.216 0.000 2.561 26 C HA 0.897 5.364 4.460 0.011 0.000 0.319 26 C C -1.023 174.160 174.990 0.322 0.000 1.198 26 C CA -0.447 58.658 59.018 0.145 0.000 1.665 26 C CB 0.076 27.814 27.740 -0.002 0.000 2.258 26 C HN 0.802 nan 8.230 nan 0.000 0.493 27 Y N -1.549 118.748 120.300 -0.006 0.000 2.891 27 Y HA 0.459 5.015 4.550 0.011 0.000 0.361 27 Y C 0.252 176.143 175.900 -0.015 0.000 1.255 27 Y CA -0.723 57.342 58.100 -0.059 0.000 1.103 27 Y CB -0.131 38.279 38.460 -0.082 0.000 1.454 27 Y HN 0.465 nan 8.280 nan 0.000 0.449 28 S N 0.690 116.458 115.700 0.113 0.000 3.410 28 S HA -0.230 4.246 4.470 0.011 0.000 0.369 28 S C -0.353 174.258 174.600 0.018 0.000 0.961 28 S CA 0.818 59.054 58.200 0.061 0.000 1.248 28 S CB -1.196 62.064 63.200 0.100 0.000 0.914 28 S HN 0.673 nan 8.310 nan 0.000 0.497 29 L N 1.952 123.191 121.223 0.027 0.000 2.418 29 L HA 0.182 4.528 4.340 0.011 0.000 0.274 29 L C 0.304 177.239 176.870 0.109 0.000 1.135 29 L CA 0.236 55.092 54.840 0.027 0.000 0.870 29 L CB 0.446 42.402 42.059 -0.171 0.000 1.154 29 L HN 0.198 nan 8.230 nan 0.000 0.462 30 D N 3.710 124.177 120.400 0.111 0.000 2.462 30 D HA 0.093 4.739 4.640 0.011 0.000 0.249 30 D C 0.370 176.772 176.300 0.170 0.000 1.117 30 D CA -0.360 53.715 54.000 0.125 0.000 0.900 30 D CB 1.170 42.017 40.800 0.079 0.000 1.039 30 D HN 0.625 nan 8.370 nan 0.000 0.516 31 D N 1.978 122.524 120.400 0.243 0.000 2.116 31 D HA -0.196 4.450 4.640 0.011 0.000 0.193 31 D C 1.920 178.359 176.300 0.233 0.000 0.998 31 D CA 1.119 55.337 54.000 0.363 0.000 0.836 31 D CB 0.452 41.488 40.800 0.393 0.000 0.951 31 D HN 0.265 nan 8.370 nan 0.000 0.449 32 K N 0.373 120.823 120.400 0.083 0.000 2.020 32 K HA -0.092 4.234 4.320 0.011 0.000 0.212 32 K C 2.081 178.720 176.600 0.064 0.000 1.050 32 K CA 1.366 57.662 56.287 0.015 0.000 0.929 32 K CB -0.485 32.009 32.500 -0.010 0.000 0.714 32 K HN 0.179 nan 8.250 nan 0.000 0.443 33 A N 0.624 123.491 122.820 0.078 0.000 2.123 33 A HA -0.058 4.268 4.320 0.011 0.000 0.214 33 A C 0.135 177.777 177.584 0.097 0.000 1.152 33 A CA 0.492 52.571 52.037 0.069 0.000 0.728 33 A CB -0.049 18.980 19.000 0.047 0.000 0.814 33 A HN 0.445 nan 8.150 nan 0.000 0.464 34 E N 0.086 120.373 120.200 0.145 0.000 2.340 34 E HA -0.163 4.193 4.350 0.011 0.000 0.240 34 E C 0.108 176.781 176.600 0.121 0.000 1.154 34 E CA 0.782 57.275 56.400 0.155 0.000 0.717 34 E CB -2.469 27.326 29.700 0.159 0.000 1.250 34 E HN 0.854 nan 8.360 nan 0.000 0.386 35 T N -2.132 112.491 114.554 0.115 0.000 2.804 35 T HA 0.859 5.216 4.350 0.011 0.000 0.290 35 T C -0.587 174.213 174.700 0.167 0.000 1.099 35 T CA -0.603 61.553 62.100 0.094 0.000 1.011 35 T CB 2.414 71.282 68.868 -0.000 0.000 1.291 35 T HN 0.445 nan 8.240 nan 0.000 0.523 36 F N -1.775 118.094 119.950 -0.135 0.000 2.744 36 F HA 0.767 5.300 4.527 0.011 0.000 0.311 36 F C -1.903 173.725 175.800 -0.286 0.000 1.144 36 F CA -1.313 56.555 58.000 -0.219 0.000 0.938 36 F CB 1.092 39.931 39.000 -0.268 0.000 1.292 36 F HN 0.712 nan 8.300 nan 0.000 0.444 37 K N 2.164 122.272 120.400 -0.488 0.000 2.182 37 K HA 0.758 5.085 4.320 0.011 0.000 0.262 37 K C -1.377 174.711 176.600 -0.853 0.000 0.957 37 K CA -1.140 54.671 56.287 -0.792 0.000 0.842 37 K CB 2.419 34.390 32.500 -0.881 0.000 1.099 37 K HN 0.652 nan 8.250 nan 0.000 0.438 38 V N 2.070 121.637 119.914 -0.578 0.000 3.001 38 V HA 0.537 4.664 4.120 0.011 0.000 0.314 38 V C -1.715 174.232 176.094 -0.245 0.000 1.099 38 V CA -0.641 61.478 62.300 -0.302 0.000 0.989 38 V CB 2.162 33.913 31.823 -0.120 0.000 1.040 38 V HN 0.867 nan 8.190 nan 0.000 0.434 39 N N 3.614 122.205 118.700 -0.182 0.000 2.549 39 N HA 0.803 5.549 4.740 0.011 0.000 0.281 39 N C -0.879 174.375 175.510 -0.427 0.000 1.084 39 N CA 0.403 53.269 53.050 -0.306 0.000 0.862 39 N CB 1.686 40.134 38.487 -0.065 0.000 1.333 39 N HN 1.092 nan 8.380 nan 0.000 0.523 40 A N 1.847 124.196 122.820 -0.786 0.000 2.524 40 A HA 0.767 5.093 4.320 0.011 0.000 0.286 40 A C -1.450 175.990 177.584 -0.240 0.000 1.203 40 A CA -0.499 51.262 52.037 -0.460 0.000 0.736 40 A CB 0.691 19.590 19.000 -0.168 0.000 1.322 40 A HN 0.370 nan 8.150 nan 0.000 0.424 41 F N -0.197 119.863 119.950 0.184 0.000 2.385 41 F HA 0.605 5.139 4.527 0.011 0.000 0.336 41 F C -0.051 176.006 175.800 0.427 0.000 1.100 41 F CA -0.992 57.164 58.000 0.260 0.000 1.116 41 F CB 1.710 40.837 39.000 0.211 0.000 1.166 41 F HN 0.308 nan 8.300 nan 0.000 0.511 42 L N 2.760 124.336 121.223 0.588 0.000 2.319 42 L HA 0.523 4.870 4.340 0.011 0.000 0.281 42 L C -0.728 176.265 176.870 0.205 0.000 1.005 42 L CA -0.247 54.816 54.840 0.371 0.000 0.828 42 L CB 1.177 43.416 42.059 0.299 0.000 1.227 42 L HN 0.443 nan 8.230 nan 0.000 0.415 43 S N 6.276 122.089 115.700 0.189 0.000 2.456 43 S HA 0.772 5.248 4.470 0.011 0.000 0.316 43 S C -0.468 174.265 174.600 0.221 0.000 1.089 43 S CA -0.529 57.757 58.200 0.144 0.000 1.101 43 S CB 0.966 64.228 63.200 0.104 0.000 0.995 43 S HN 0.535 nan 8.310 nan 0.000 0.468 44 L N 2.412 123.832 121.223 0.328 0.000 2.323 44 L HA 0.859 5.205 4.340 0.011 0.000 0.265 44 L C -0.159 176.937 176.870 0.377 0.000 1.012 44 L CA -0.611 54.456 54.840 0.379 0.000 0.820 44 L CB 2.209 44.548 42.059 0.467 0.000 1.334 44 L HN 0.805 nan 8.230 nan 0.000 0.427 45 S N 0.140 116.085 115.700 0.409 0.000 2.558 45 S HA 0.727 5.204 4.470 0.011 0.000 0.277 45 S C -1.915 172.958 174.600 0.456 0.000 1.143 45 S CA -0.849 57.537 58.200 0.309 0.000 0.865 45 S CB 1.451 64.716 63.200 0.110 0.000 1.102 45 S HN 0.784 nan 8.310 nan 0.000 0.454 46 W N 1.143 122.482 121.300 0.065 0.000 3.161 46 W HA 0.644 5.310 4.660 0.011 0.000 0.314 46 W C -1.720 174.823 176.519 0.041 0.000 1.245 46 W CA -0.920 56.464 57.345 0.065 0.000 1.191 46 W CB 0.688 30.218 29.460 0.118 0.000 1.392 46 W HN 0.911 nan 8.180 nan 0.000 0.568 47 K N 2.199 122.685 120.400 0.144 0.000 2.284 47 K HA 0.245 4.572 4.320 0.011 0.000 0.287 47 K C -0.803 175.853 176.600 0.092 0.000 1.081 47 K CA -0.223 56.070 56.287 0.009 0.000 0.910 47 K CB 1.275 33.783 32.500 0.013 0.000 1.088 47 K HN 0.453 nan 8.250 nan 0.000 0.478 48 D N 5.001 125.382 120.400 -0.032 0.000 2.736 48 D HA 0.091 4.738 4.640 0.011 0.000 0.293 48 D C 1.115 177.386 176.300 -0.048 0.000 1.241 48 D CA -0.639 53.386 54.000 0.041 0.000 0.965 48 D CB 0.436 41.308 40.800 0.120 0.000 0.992 48 D HN 0.722 nan 8.370 nan 0.000 0.510 49 R N 0.979 121.454 120.500 -0.041 0.000 2.204 49 R HA -0.212 4.135 4.340 0.011 0.000 0.253 49 R C 1.776 178.047 176.300 -0.048 0.000 1.172 49 R CA 0.788 56.858 56.100 -0.050 0.000 0.994 49 R CB -0.399 29.882 30.300 -0.032 0.000 0.874 49 R HN 0.162 nan 8.270 nan 0.000 0.462 50 R N 1.713 122.187 120.500 -0.043 0.000 2.249 50 R HA -0.072 4.274 4.340 0.011 0.000 0.230 50 R C 1.045 177.326 176.300 -0.033 0.000 1.121 50 R CA 1.390 57.469 56.100 -0.035 0.000 0.997 50 R CB -0.098 30.178 30.300 -0.040 0.000 0.867 50 R HN 0.534 nan 8.270 nan 0.000 0.465 51 L N -3.160 118.025 121.223 -0.064 0.000 3.193 51 L HA 0.598 4.944 4.340 0.011 0.000 0.305 51 L C -0.230 176.556 176.870 -0.140 0.000 1.299 51 L CA -0.845 53.956 54.840 -0.066 0.000 0.904 51 L CB 0.967 42.964 42.059 -0.103 0.000 1.331 51 L HN -0.175 nan 8.230 nan 0.000 0.588 52 A N 1.250 124.008 122.820 -0.104 0.000 2.406 52 A HA 0.583 4.909 4.320 0.011 0.000 0.243 52 A C 0.032 177.672 177.584 0.093 0.000 1.082 52 A CA 0.047 52.016 52.037 -0.113 0.000 0.786 52 A CB 0.169 19.149 19.000 -0.034 0.000 1.029 52 A HN 0.671 nan 8.150 nan 0.000 0.495 53 F N -0.308 119.657 119.950 0.025 0.000 2.470 53 F HA 0.342 4.875 4.527 0.011 0.000 0.383 53 F C -0.437 175.373 175.800 0.017 0.000 1.510 53 F CA -1.789 56.229 58.000 0.029 0.000 1.085 53 F CB -1.718 37.313 39.000 0.051 0.000 1.466 53 F HN 0.683 nan 8.300 nan 0.000 0.517 54 D N 0.551 121.096 120.400 0.241 0.000 3.142 54 D HA -0.213 4.433 4.640 0.011 0.000 0.221 54 D C -1.844 174.429 176.300 -0.046 0.000 1.193 54 D CA 0.602 54.647 54.000 0.074 0.000 0.900 54 D CB -0.868 39.955 40.800 0.040 0.000 0.886 54 D HN 0.318 nan 8.370 nan 0.000 0.399 55 P HA -0.306 nan 4.420 nan 0.000 0.216 55 P C 1.652 178.874 177.300 -0.130 0.000 1.167 55 P CA 1.322 64.340 63.100 -0.136 0.000 0.914 55 P CB 0.094 31.780 31.700 -0.023 0.000 0.793 56 V N 1.204 121.078 119.914 -0.066 0.000 2.261 56 V HA -0.222 3.905 4.120 0.011 0.000 0.246 56 V C 2.798 178.854 176.094 -0.063 0.000 1.047 56 V CA 1.961 64.227 62.300 -0.056 0.000 1.015 56 V CB -1.297 30.508 31.823 -0.030 0.000 0.642 56 V HN 0.026 nan 8.190 nan 0.000 0.446 57 R N 1.251 121.721 120.500 -0.051 0.000 2.185 57 R HA -0.098 4.248 4.340 0.011 0.000 0.247 57 R C 1.095 177.359 176.300 -0.061 0.000 1.159 57 R CA 1.573 57.647 56.100 -0.042 0.000 0.988 57 R CB -0.611 29.676 30.300 -0.022 0.000 0.871 57 R HN 0.723 nan 8.270 nan 0.000 0.458 58 S N -2.826 112.812 115.700 -0.103 0.000 2.615 58 S HA 0.526 5.003 4.470 0.011 0.000 0.269 58 S C 0.516 175.005 174.600 -0.185 0.000 1.161 58 S CA -0.207 57.922 58.200 -0.118 0.000 0.817 58 S CB 1.716 64.857 63.200 -0.098 0.000 1.131 58 S HN 0.355 nan 8.310 nan 0.000 0.467 59 G N 0.693 109.397 108.800 -0.161 0.000 2.660 59 G HA2 -0.127 3.839 3.960 0.011 0.000 0.338 59 G HA3 -0.127 3.839 3.960 0.011 0.000 0.338 59 G C 0.558 175.343 174.900 -0.191 0.000 1.336 59 G CA 2.353 47.343 45.100 -0.183 0.000 0.990 59 G HN 2.189 nan 8.290 nan 0.000 0.537 60 V N -3.774 116.000 119.914 -0.234 0.000 3.329 60 V HA 0.754 4.880 4.120 0.011 0.000 0.308 60 V C 1.751 177.731 176.094 -0.190 0.000 1.375 60 V CA 0.645 62.843 62.300 -0.171 0.000 1.015 60 V CB 0.896 32.658 31.823 -0.101 0.000 1.155 60 V HN 0.966 nan 8.190 nan 0.000 0.479 61 R N -0.586 119.867 120.500 -0.079 0.000 2.073 61 R HA 0.117 4.463 4.340 0.011 0.000 0.234 61 R C -0.090 176.272 176.300 0.103 0.000 1.134 61 R CA 1.997 58.093 56.100 -0.005 0.000 0.952 61 R CB -0.002 30.304 30.300 0.010 0.000 0.850 61 R HN 0.654 nan 8.270 nan 0.000 0.433 62 V N 0.502 120.482 119.914 0.110 0.000 2.888 62 V HA 0.235 4.362 4.120 0.011 0.000 0.309 62 V C -1.399 174.808 176.094 0.189 0.000 1.114 62 V CA -1.072 61.382 62.300 0.257 0.000 0.940 62 V CB 1.926 33.831 31.823 0.138 0.000 1.021 62 V HN 0.078 nan 8.190 nan 0.000 0.426 63 K N 1.669 122.272 120.400 0.338 0.000 2.307 63 K HA 0.578 4.905 4.320 0.011 0.000 0.263 63 K C -0.429 176.153 176.600 -0.030 0.000 0.973 63 K CA -0.011 56.361 56.287 0.141 0.000 0.846 63 K CB 1.638 34.310 32.500 0.286 0.000 1.100 63 K HN 0.705 nan 8.250 nan 0.000 0.438 64 T N 4.498 118.980 114.554 -0.118 0.000 2.794 64 T HA 0.289 4.645 4.350 0.011 0.000 0.296 64 T C -0.929 173.641 174.700 -0.216 0.000 0.949 64 T CA 0.271 62.319 62.100 -0.087 0.000 1.101 64 T CB -0.077 68.766 68.868 -0.041 0.000 0.905 64 T HN 0.381 nan 8.240 nan 0.000 0.516 65 Y N 1.500 121.835 120.300 0.058 0.000 2.549 65 Y HA 0.505 5.061 4.550 0.011 0.000 0.339 65 Y C 0.514 176.455 175.900 0.069 0.000 1.053 65 Y CA -1.184 56.955 58.100 0.065 0.000 1.105 65 Y CB 1.441 39.942 38.460 0.069 0.000 1.258 65 Y HN 0.477 nan 8.280 nan 0.000 0.478 66 E N 2.321 122.671 120.200 0.250 0.000 2.277 66 E HA 0.279 4.636 4.350 0.011 0.000 0.274 66 E C -1.936 174.772 176.600 0.180 0.000 1.022 66 E CA -2.176 54.329 56.400 0.174 0.000 0.853 66 E CB 1.103 30.878 29.700 0.125 0.000 1.086 66 E HN 0.226 nan 8.360 nan 0.000 0.397 67 P HA -0.223 nan 4.420 nan 0.000 0.217 67 P C 0.380 177.723 177.300 0.073 0.000 1.148 67 P CA 1.261 64.431 63.100 0.116 0.000 0.834 67 P CB 0.218 31.984 31.700 0.109 0.000 0.783 68 E N -0.273 119.973 120.200 0.077 0.000 2.153 68 E HA -0.140 4.216 4.350 0.011 0.000 0.194 68 E C 1.986 178.627 176.600 0.069 0.000 0.988 68 E CA 1.489 57.926 56.400 0.060 0.000 0.811 68 E CB -1.264 28.473 29.700 0.061 0.000 0.746 68 E HN 0.234 nan 8.360 nan 0.000 0.466 69 A N 1.716 124.594 122.820 0.097 0.000 1.873 69 A HA -0.011 4.315 4.320 0.011 0.000 0.215 69 A C 1.403 178.987 177.584 0.000 0.000 1.186 69 A CA 0.602 52.693 52.037 0.090 0.000 0.616 69 A CB -0.158 18.978 19.000 0.226 0.000 0.823 69 A HN 0.086 nan 8.150 nan 0.000 0.442 70 I N -2.486 118.069 120.570 -0.026 0.000 2.713 70 I HA 0.175 4.351 4.170 0.011 0.000 0.300 70 I C -0.018 176.178 176.117 0.132 0.000 1.009 70 I CA -1.682 59.611 61.300 -0.013 0.000 1.305 70 I CB 0.352 38.337 38.000 -0.024 0.000 1.430 70 I HN 0.566 nan 8.210 nan 0.000 0.546 71 W N 6.265 127.584 121.300 0.032 0.000 2.356 71 W HA 0.443 5.110 4.660 0.011 0.000 0.311 71 W C -0.790 175.753 176.519 0.040 0.000 1.328 71 W CA -0.225 57.130 57.345 0.017 0.000 1.251 71 W CB 0.443 29.902 29.460 -0.003 0.000 1.280 71 W HN 0.182 nan 8.180 nan 0.000 0.524 72 I N 8.244 128.318 120.570 -0.827 0.000 2.530 72 I HA 0.354 4.530 4.170 0.011 0.000 0.297 72 I C -2.125 172.996 176.117 -1.661 0.000 1.011 72 I CA -2.529 58.132 61.300 -1.065 0.000 1.107 72 I CB 1.385 39.042 38.000 -0.571 0.000 1.285 72 I HN 0.287 nan 8.210 nan 0.000 0.436 73 P HA 0.267 nan 4.420 nan 0.000 0.281 73 P C -0.794 176.121 177.300 -0.642 0.000 1.252 73 P CA -0.365 62.055 63.100 -1.134 0.000 0.778 73 P CB 0.514 31.694 31.700 -0.867 0.000 0.895 74 E N 2.594 122.531 120.200 -0.438 0.000 2.166 74 E HA 0.157 4.513 4.350 0.011 0.000 0.279 74 E C -0.178 176.315 176.600 -0.178 0.000 1.095 74 E CA -0.073 56.169 56.400 -0.262 0.000 0.888 74 E CB 0.227 29.818 29.700 -0.180 0.000 1.041 74 E HN 0.296 nan 8.360 nan 0.000 0.414 75 I N 4.866 125.356 120.570 -0.135 0.000 2.412 75 I HA 0.184 4.361 4.170 0.011 0.000 0.279 75 I C 0.227 176.359 176.117 0.024 0.000 1.063 75 I CA -0.328 60.934 61.300 -0.063 0.000 1.193 75 I CB 0.315 38.283 38.000 -0.054 0.000 1.370 75 I HN 0.336 nan 8.210 nan 0.000 0.479 76 R N 4.141 124.656 120.500 0.024 0.000 2.459 76 R HA 0.476 4.823 4.340 0.011 0.000 0.281 76 R C -0.831 175.561 176.300 0.152 0.000 1.050 76 R CA -0.501 55.656 56.100 0.095 0.000 1.055 76 R CB 0.998 31.321 30.300 0.037 0.000 1.045 76 R HN 0.111 nan 8.270 nan 0.000 0.495 77 F N 0.932 120.849 119.950 -0.055 0.000 2.394 77 F HA 0.109 4.643 4.527 0.011 0.000 0.340 77 F C 1.360 177.172 175.800 0.020 0.000 1.105 77 F CA -0.687 57.299 58.000 -0.024 0.000 1.124 77 F CB 1.256 40.216 39.000 -0.067 0.000 1.145 77 F HN 0.244 nan 8.300 nan 0.000 0.505 78 V N 2.211 122.242 119.914 0.196 0.000 2.256 78 V HA -0.225 3.901 4.120 0.011 0.000 0.240 78 V C 0.849 177.034 176.094 0.153 0.000 1.036 78 V CA 1.502 63.884 62.300 0.137 0.000 1.008 78 V CB -0.745 31.136 31.823 0.097 0.000 0.648 78 V HN 0.795 nan 8.190 nan 0.000 0.453 79 N N 1.070 119.917 118.700 0.244 0.000 3.050 79 N HA 0.315 5.061 4.740 0.011 0.000 0.289 79 N C -0.947 174.641 175.510 0.131 0.000 1.209 79 N CA -0.134 53.030 53.050 0.191 0.000 1.154 79 N CB 0.353 39.004 38.487 0.273 0.000 1.444 79 N HN 0.255 nan 8.380 nan 0.000 0.529 80 V N 0.802 120.771 119.914 0.092 0.000 2.656 80 V HA 0.154 4.280 4.120 0.011 0.000 0.307 80 V C 0.985 177.080 176.094 0.001 0.000 1.051 80 V CA -0.862 61.456 62.300 0.031 0.000 0.893 80 V CB 1.901 33.741 31.823 0.028 0.000 0.999 80 V HN 0.440 nan 8.190 nan 0.000 0.426 81 E N 2.785 122.968 120.200 -0.029 0.000 2.002 81 E HA -0.153 4.203 4.350 0.011 0.000 0.205 81 E C 0.191 176.778 176.600 -0.022 0.000 1.020 81 E CA 1.578 57.963 56.400 -0.025 0.000 0.856 81 E CB 0.081 29.758 29.700 -0.039 0.000 0.788 81 E HN 0.803 nan 8.360 nan 0.000 0.477 82 N N -0.315 118.365 118.700 -0.032 0.000 2.643 82 N HA 0.394 5.140 4.740 0.011 0.000 0.305 82 N C -0.738 174.752 175.510 -0.033 0.000 1.283 82 N CA -0.249 52.785 53.050 -0.028 0.000 0.946 82 N CB 0.416 38.887 38.487 -0.027 0.000 1.149 82 N HN 0.169 nan 8.380 nan 0.000 0.600 83 A N 0.472 123.274 122.820 -0.029 0.000 2.548 83 A HA 0.058 4.385 4.320 0.011 0.000 0.247 83 A C 0.092 177.641 177.584 -0.058 0.000 1.067 83 A CA -0.076 51.940 52.037 -0.035 0.000 0.757 83 A CB -0.404 18.582 19.000 -0.024 0.000 0.996 83 A HN 0.554 nan 8.150 nan 0.000 0.504 84 R N 2.324 122.764 120.500 -0.101 0.000 2.644 84 R HA -0.019 4.328 4.340 0.011 0.000 0.265 84 R C -0.735 175.526 176.300 -0.065 0.000 0.985 84 R CA 0.140 56.146 56.100 -0.157 0.000 1.097 84 R CB 0.334 30.433 30.300 -0.336 0.000 0.931 84 R HN 0.639 nan 8.270 nan 0.000 0.419 85 D N 1.229 121.615 120.400 -0.023 0.000 2.460 85 D HA 0.329 4.976 4.640 0.011 0.000 0.268 85 D C -1.224 175.105 176.300 0.049 0.000 1.153 85 D CA -0.273 53.731 54.000 0.006 0.000 0.929 85 D CB 0.903 41.698 40.800 -0.009 0.000 1.015 85 D HN 0.615 nan 8.370 nan 0.000 0.502 86 A N 2.751 125.613 122.820 0.071 0.000 2.330 86 A HA 0.574 4.900 4.320 0.011 0.000 0.327 86 A C -0.603 177.039 177.584 0.096 0.000 1.155 86 A CA -0.761 51.349 52.037 0.122 0.000 0.803 86 A CB 1.141 20.243 19.000 0.169 0.000 1.208 86 A HN 0.276 nan 8.150 nan 0.000 0.477 87 D N 1.328 121.785 120.400 0.094 0.000 2.217 87 D HA 0.429 5.076 4.640 0.011 0.000 0.243 87 D C -0.314 176.035 176.300 0.082 0.000 1.054 87 D CA -0.114 53.933 54.000 0.078 0.000 0.838 87 D CB 1.881 42.716 40.800 0.058 0.000 1.162 87 D HN 0.179 nan 8.370 nan 0.000 0.472 88 V N 2.625 122.583 119.914 0.073 0.000 2.488 88 V HA 0.037 4.163 4.120 0.011 0.000 0.277 88 V C 1.325 177.420 176.094 0.001 0.000 1.046 88 V CA -0.177 62.143 62.300 0.034 0.000 0.986 88 V CB 1.646 33.532 31.823 0.106 0.000 0.989 88 V HN 0.413 nan 8.190 nan 0.000 0.475 89 V N 3.107 122.979 119.914 -0.069 0.000 2.685 89 V HA 0.184 4.310 4.120 0.011 0.000 0.244 89 V C 0.275 176.326 176.094 -0.071 0.000 1.054 89 V CA 1.291 63.558 62.300 -0.054 0.000 1.076 89 V CB 0.409 32.192 31.823 -0.067 0.000 0.725 89 V HN 1.062 nan 8.190 nan 0.000 0.467 90 D N -1.751 118.587 120.400 -0.104 0.000 2.722 90 D HA 0.335 4.982 4.640 0.011 0.000 0.231 90 D C -1.466 174.825 176.300 -0.015 0.000 1.218 90 D CA -0.306 53.662 54.000 -0.052 0.000 0.753 90 D CB 1.238 41.995 40.800 -0.073 0.000 1.471 90 D HN 0.056 nan 8.370 nan 0.000 0.455 91 I N 1.573 122.180 120.570 0.063 0.000 2.447 91 I HA 0.443 4.620 4.170 0.011 0.000 0.287 91 I C -0.555 175.621 176.117 0.098 0.000 1.023 91 I CA -0.710 60.666 61.300 0.125 0.000 1.083 91 I CB 2.125 40.259 38.000 0.224 0.000 1.245 91 I HN 0.131 nan 8.210 nan 0.000 0.434 92 S N 4.896 120.629 115.700 0.055 0.000 2.664 92 S HA 0.345 4.822 4.470 0.011 0.000 0.262 92 S C -0.280 174.322 174.600 0.003 0.000 1.229 92 S CA -0.443 57.782 58.200 0.042 0.000 1.151 92 S CB 1.481 64.688 63.200 0.012 0.000 1.054 92 S HN 0.303 nan 8.310 nan 0.000 0.483 93 V N 3.353 123.295 119.914 0.046 0.000 2.508 93 V HA 0.277 4.403 4.120 0.011 0.000 0.281 93 V C 0.852 176.834 176.094 -0.188 0.000 1.041 93 V CA 0.032 62.271 62.300 -0.102 0.000 1.016 93 V CB 1.502 33.289 31.823 -0.059 0.000 0.984 93 V HN 0.793 nan 8.190 nan 0.000 0.478 94 S N 6.182 121.739 115.700 -0.238 0.000 2.632 94 S HA 0.332 4.808 4.470 0.011 0.000 0.267 94 S C -1.337 173.020 174.600 -0.404 0.000 1.276 94 S CA -1.203 56.894 58.200 -0.172 0.000 0.998 94 S CB 1.251 64.390 63.200 -0.102 0.000 0.953 94 S HN 0.583 nan 8.310 nan 0.000 0.547 95 P HA -0.188 nan 4.420 nan 0.000 0.212 95 P C 0.798 178.029 177.300 -0.114 0.000 1.174 95 P CA 1.831 64.976 63.100 0.075 0.000 0.934 95 P CB -0.272 31.562 31.700 0.224 0.000 0.791 96 D N -1.882 118.478 120.400 -0.068 0.000 2.354 96 D HA -0.054 4.593 4.640 0.011 0.000 0.216 96 D C 1.332 177.564 176.300 -0.114 0.000 0.970 96 D CA 1.462 55.424 54.000 -0.063 0.000 0.905 96 D CB -1.128 39.647 40.800 -0.041 0.000 0.903 96 D HN 0.410 nan 8.370 nan 0.000 0.508 97 G N -1.670 107.004 108.800 -0.210 0.000 2.154 97 G HA2 -0.209 3.758 3.960 0.011 0.000 0.186 97 G HA3 -0.209 3.758 3.960 0.011 0.000 0.186 97 G C 0.227 174.974 174.900 -0.256 0.000 1.000 97 G CA 0.026 44.987 45.100 -0.233 0.000 0.664 97 G HN 0.447 nan 8.290 nan 0.000 0.513 98 T N 1.187 115.594 114.554 -0.245 0.000 2.851 98 T HA 0.499 4.855 4.350 0.011 0.000 0.298 98 T C 0.575 175.057 174.700 -0.365 0.000 0.977 98 T CA 0.156 62.097 62.100 -0.265 0.000 1.126 98 T CB 1.568 70.341 68.868 -0.158 0.000 0.916 98 T HN 0.537 nan 8.240 nan 0.000 0.529 99 V N 5.106 124.671 119.914 -0.581 0.000 2.483 99 V HA 0.435 4.562 4.120 0.011 0.000 0.295 99 V C -0.039 175.807 176.094 -0.413 0.000 1.035 99 V CA -0.876 61.029 62.300 -0.658 0.000 0.896 99 V CB 1.756 32.757 31.823 -1.370 0.000 0.986 99 V HN 0.680 nan 8.190 nan 0.000 0.447 100 Q N 3.378 123.059 119.800 -0.199 0.000 2.413 100 Q HA 0.368 4.714 4.340 0.011 0.000 0.258 100 Q C -1.503 174.527 176.000 0.050 0.000 1.037 100 Q CA -0.376 55.395 55.803 -0.054 0.000 0.764 100 Q CB 2.160 30.870 28.738 -0.046 0.000 1.217 100 Q HN 0.806 nan 8.270 nan 0.000 0.490 101 Y N 3.027 123.325 120.300 -0.004 0.000 2.387 101 Y HA 0.601 5.157 4.550 0.011 0.000 0.336 101 Y C -1.507 174.421 175.900 0.046 0.000 1.067 101 Y CA -1.094 57.045 58.100 0.065 0.000 1.114 101 Y CB 1.049 39.630 38.460 0.202 0.000 1.208 101 Y HN 0.523 nan 8.280 nan 0.000 0.458 102 L N 6.403 127.243 121.223 -0.637 0.000 2.516 102 L HA 0.431 4.777 4.340 0.011 0.000 0.267 102 L C -1.498 175.007 176.870 -0.608 0.000 0.957 102 L CA -0.249 54.263 54.840 -0.546 0.000 0.860 102 L CB 1.759 43.582 42.059 -0.393 0.000 1.265 102 L HN 0.826 nan 8.230 nan 0.000 0.403 103 E N 3.548 123.508 120.200 -0.399 0.000 2.339 103 E HA 0.616 4.973 4.350 0.011 0.000 0.262 103 E C -0.888 175.871 176.600 0.265 0.000 0.934 103 E CA -1.133 55.211 56.400 -0.093 0.000 0.802 103 E CB 1.857 31.550 29.700 -0.013 0.000 1.275 103 E HN 0.402 nan 8.360 nan 0.000 0.427 104 R N 1.996 122.668 120.500 0.287 0.000 2.585 104 R HA 0.188 4.534 4.340 0.011 0.000 0.278 104 R C -1.279 175.104 176.300 0.138 0.000 1.663 104 R CA -0.502 55.773 56.100 0.291 0.000 1.592 104 R CB 0.049 30.493 30.300 0.240 0.000 1.200 104 R HN 0.582 nan 8.270 nan 0.000 0.611 105 F N 0.832 120.806 119.950 0.039 0.000 2.399 105 F HA 0.614 5.148 4.527 0.011 0.000 0.313 105 F C -0.101 175.653 175.800 -0.076 0.000 1.202 105 F CA -0.916 57.053 58.000 -0.052 0.000 1.192 105 F CB 0.848 39.760 39.000 -0.146 0.000 1.256 105 F HN 0.190 nan 8.300 nan 0.000 0.558 106 S N 0.877 116.478 115.700 -0.164 0.000 2.668 106 S HA 0.854 5.330 4.470 0.011 0.000 0.277 106 S C -1.190 173.361 174.600 -0.083 0.000 1.170 106 S CA -0.159 57.902 58.200 -0.231 0.000 0.994 106 S CB 0.827 63.954 63.200 -0.121 0.000 1.051 106 S HN 1.677 nan 8.310 nan 0.000 0.484 107 A N 3.057 125.813 122.820 -0.106 0.000 2.549 107 A HA 0.830 5.157 4.320 0.011 0.000 0.297 107 A C -0.362 177.088 177.584 -0.224 0.000 1.061 107 A CA -1.167 50.793 52.037 -0.129 0.000 0.690 107 A CB 1.334 20.244 19.000 -0.150 0.000 1.287 107 A HN 1.161 nan 8.150 nan 0.000 0.402 108 R N 1.281 121.650 120.500 -0.218 0.000 2.347 108 R HA 0.549 4.896 4.340 0.011 0.000 0.304 108 R C -1.118 174.990 176.300 -0.321 0.000 1.072 108 R CA -0.244 55.666 56.100 -0.316 0.000 0.980 108 R CB 0.467 30.636 30.300 -0.219 0.000 0.986 108 R HN 0.289 nan 8.270 nan 0.000 0.448 109 V N 5.070 124.647 119.914 -0.562 0.000 2.532 109 V HA 0.253 4.380 4.120 0.011 0.000 0.295 109 V C 0.246 176.191 176.094 -0.248 0.000 1.041 109 V CA -0.985 61.051 62.300 -0.440 0.000 0.926 109 V CB 1.623 33.000 31.823 -0.744 0.000 0.992 109 V HN 0.743 nan 8.190 nan 0.000 0.457 110 L N 3.818 125.017 121.223 -0.039 0.000 2.417 110 L HA 0.471 4.817 4.340 0.011 0.000 0.258 110 L C 0.190 177.141 176.870 0.136 0.000 1.088 110 L CA 0.227 55.096 54.840 0.049 0.000 0.975 110 L CB 0.840 42.929 42.059 0.050 0.000 1.341 110 L HN 0.776 nan 8.230 nan 0.000 0.431 111 S N 5.248 121.065 115.700 0.195 0.000 2.475 111 S HA 0.663 5.140 4.470 0.011 0.000 0.298 111 S C -2.448 172.231 174.600 0.131 0.000 1.119 111 S CA -1.463 56.862 58.200 0.208 0.000 1.085 111 S CB 1.477 64.814 63.200 0.229 0.000 1.028 111 S HN 0.365 nan 8.310 nan 0.000 0.489 112 P HA 0.383 nan 4.420 nan 0.000 0.274 112 P C -1.244 176.038 177.300 -0.031 0.000 1.237 112 P CA -0.466 62.673 63.100 0.064 0.000 0.793 112 P CB 0.531 32.278 31.700 0.078 0.000 0.977 113 L N 0.590 121.748 121.223 -0.108 0.000 2.388 113 L HA 0.483 4.830 4.340 0.011 0.000 0.264 113 L C -0.074 176.559 176.870 -0.395 0.000 0.998 113 L CA -0.683 53.957 54.840 -0.333 0.000 0.817 113 L CB 1.890 43.605 42.059 -0.573 0.000 1.338 113 L HN 0.214 nan 8.230 nan 0.000 0.414 114 D N 0.626 120.806 120.400 -0.366 0.000 2.473 114 D HA 0.310 4.957 4.640 0.011 0.000 0.226 114 D C -0.069 176.142 176.300 -0.148 0.000 1.089 114 D CA -0.194 53.665 54.000 -0.235 0.000 0.883 114 D CB 0.518 41.199 40.800 -0.198 0.000 1.029 114 D HN 0.298 nan 8.370 nan 0.000 0.517 115 F N 1.799 121.923 119.950 0.291 0.000 2.769 115 F HA 0.222 4.756 4.527 0.011 0.000 0.304 115 F C 2.275 178.282 175.800 0.345 0.000 1.158 115 F CA -0.274 57.916 58.000 0.316 0.000 1.398 115 F CB 0.102 39.231 39.000 0.215 0.000 1.094 115 F HN 0.272 nan 8.300 nan 0.000 0.553 116 R N 0.647 121.361 120.500 0.357 0.000 2.127 116 R HA -0.065 4.281 4.340 0.011 0.000 0.238 116 R C 1.365 177.655 176.300 -0.017 0.000 1.134 116 R CA 1.198 57.376 56.100 0.130 0.000 0.975 116 R CB 0.001 30.211 30.300 -0.150 0.000 0.865 116 R HN 0.223 nan 8.270 nan 0.000 0.447 117 R N -0.547 119.985 120.500 0.054 0.000 2.609 117 R HA 0.009 4.356 4.340 0.011 0.000 0.326 117 R C 0.413 176.943 176.300 0.383 0.000 1.090 117 R CA -0.266 55.902 56.100 0.112 0.000 1.072 117 R CB 0.100 30.213 30.300 -0.313 0.000 1.330 117 R HN 0.173 nan 8.270 nan 0.000 0.572 118 Y N 3.287 123.787 120.300 0.333 0.000 1.971 118 Y HA -0.342 4.215 4.550 0.011 0.000 0.181 118 Y C -1.164 174.839 175.900 0.172 0.000 1.167 118 Y CA 2.571 60.874 58.100 0.338 0.000 0.869 118 Y CB -1.720 36.948 38.460 0.347 0.000 0.693 118 Y HN 0.071 nan 8.280 nan 0.000 0.587 119 P HA -0.073 nan 4.420 nan 0.000 0.225 119 P C 0.107 176.800 177.300 -1.012 0.000 1.148 119 P CA 1.732 64.179 63.100 -1.088 0.000 0.779 119 P CB -0.272 30.847 31.700 -0.969 0.000 0.780 120 F N 0.435 120.314 119.950 -0.117 0.000 2.739 120 F HA 0.241 4.774 4.527 0.011 0.000 0.345 120 F C 0.324 176.023 175.800 -0.169 0.000 1.373 120 F CA -1.146 56.762 58.000 -0.154 0.000 1.160 120 F CB 0.013 38.976 39.000 -0.062 0.000 1.137 120 F HN -0.148 nan 8.300 nan 0.000 0.524 121 D N -0.926 119.467 120.400 -0.011 0.000 2.299 121 D HA 0.516 5.162 4.640 0.011 0.000 0.243 121 D C -0.520 175.815 176.300 0.057 0.000 0.982 121 D CA -0.740 53.264 54.000 0.008 0.000 0.924 121 D CB 2.018 42.874 40.800 0.095 0.000 1.238 121 D HN -0.089 nan 8.370 nan 0.000 0.484 122 S N 0.213 115.939 115.700 0.043 0.000 2.532 122 S HA 0.479 4.955 4.470 0.011 0.000 0.301 122 S C -0.818 173.815 174.600 0.055 0.000 1.083 122 S CA -0.747 57.511 58.200 0.097 0.000 1.025 122 S CB 1.454 64.668 63.200 0.024 0.000 1.056 122 S HN 0.347 nan 8.310 nan 0.000 0.494 123 Q N 1.108 120.935 119.800 0.044 0.000 2.433 123 Q HA 0.502 4.849 4.340 0.011 0.000 0.279 123 Q C -0.619 175.265 176.000 -0.193 0.000 1.105 123 Q CA -0.557 55.175 55.803 -0.120 0.000 0.815 123 Q CB 1.956 30.534 28.738 -0.267 0.000 1.403 123 Q HN 0.660 nan 8.270 nan 0.000 0.435 124 T N 1.249 115.661 114.554 -0.236 0.000 3.064 124 T HA 0.531 4.888 4.350 0.011 0.000 0.367 124 T C -0.496 173.889 174.700 -0.525 0.000 1.202 124 T CA -0.428 61.487 62.100 -0.310 0.000 1.133 124 T CB -0.509 68.240 68.868 -0.198 0.000 1.074 124 T HN 0.373 nan 8.240 nan 0.000 0.519 125 L N 4.854 125.750 121.223 -0.546 0.000 2.436 125 L HA 0.540 4.886 4.340 0.011 0.000 0.265 125 L C 0.705 177.229 176.870 -0.576 0.000 1.168 125 L CA -0.841 53.687 54.840 -0.521 0.000 0.815 125 L CB 0.532 42.167 42.059 -0.706 0.000 1.109 125 L HN 0.554 nan 8.230 nan 0.000 0.462 126 H N 2.807 121.856 119.070 -0.035 0.000 2.622 126 H HA 0.615 5.178 4.556 0.011 0.000 0.363 126 H C -0.716 174.500 175.328 -0.187 0.000 1.151 126 H CA -0.560 55.370 56.048 -0.195 0.000 1.184 126 H CB 2.626 32.110 29.762 -0.463 0.000 1.643 126 H HN 0.386 nan 8.280 nan 0.000 0.531 127 I N 1.498 121.989 120.570 -0.132 0.000 2.647 127 I HA 0.111 4.287 4.170 0.011 0.000 0.295 127 I C -0.446 175.515 176.117 -0.261 0.000 1.078 127 I CA -0.520 60.745 61.300 -0.058 0.000 1.048 127 I CB 2.074 40.174 38.000 0.167 0.000 1.239 127 I HN 0.482 nan 8.210 nan 0.000 0.421 128 Y N 3.597 123.896 120.300 -0.002 0.000 2.740 128 Y HA 0.394 4.950 4.550 0.011 0.000 0.257 128 Y C -0.134 175.689 175.900 -0.128 0.000 1.064 128 Y CA -0.113 57.979 58.100 -0.014 0.000 1.351 128 Y CB 0.268 38.744 38.460 0.025 0.000 1.439 128 Y HN 0.260 nan 8.280 nan 0.000 0.488 129 L N 1.194 122.322 121.223 -0.158 0.000 2.706 129 L HA -0.188 4.159 4.340 0.011 0.000 0.666 129 L C -0.644 176.214 176.870 -0.019 0.000 1.021 129 L CA 0.103 54.816 54.840 -0.213 0.000 1.360 129 L CB -1.818 40.099 42.059 -0.237 0.000 1.957 129 L HN 0.203 nan 8.230 nan 0.000 0.920 130 I N -0.617 119.950 120.570 -0.006 0.000 3.210 130 I HA 0.924 5.101 4.170 0.011 0.000 0.316 130 I C 0.281 176.397 176.117 -0.002 0.000 1.067 130 I CA -1.237 60.076 61.300 0.022 0.000 1.047 130 I CB 1.995 39.998 38.000 0.004 0.000 1.352 130 I HN 0.179 nan 8.210 nan 0.000 0.565 131 V N 1.852 121.771 119.914 0.008 0.000 2.823 131 V HA 0.393 4.520 4.120 0.011 0.000 0.296 131 V C -1.058 175.037 176.094 0.001 0.000 1.250 131 V CA -0.424 61.867 62.300 -0.016 0.000 0.939 131 V CB 1.950 33.754 31.823 -0.032 0.000 1.062 131 V HN 0.864 nan 8.190 nan 0.000 0.433 132 R N 3.651 124.145 120.500 -0.010 0.000 2.486 132 R HA 0.749 5.095 4.340 0.011 0.000 0.286 132 R C -0.064 176.244 176.300 0.013 0.000 0.999 132 R CA -0.254 55.847 56.100 0.003 0.000 0.993 132 R CB 1.733 32.028 30.300 -0.009 0.000 1.084 132 R HN 0.839 nan 8.270 nan 0.000 0.487 133 S N 1.078 116.789 115.700 0.018 0.000 2.693 133 S HA 0.305 4.781 4.470 0.011 0.000 0.276 133 S C 0.540 175.151 174.600 0.018 0.000 1.192 133 S CA -0.960 57.252 58.200 0.020 0.000 0.994 133 S CB 1.902 65.110 63.200 0.012 0.000 1.012 133 S HN 0.483 nan 8.310 nan 0.000 0.550 134 V N 0.161 120.084 119.914 0.015 0.000 3.449 134 V HA 0.190 4.317 4.120 0.011 0.000 0.208 134 V C 0.727 176.816 176.094 -0.009 0.000 1.269 134 V CA 0.623 62.930 62.300 0.012 0.000 1.301 134 V CB -0.411 31.435 31.823 0.038 0.000 1.306 134 V HN 0.960 nan 8.190 nan 0.000 0.531 135 D N -1.589 118.794 120.400 -0.028 0.000 2.368 135 D HA 0.079 4.726 4.640 0.011 0.000 0.305 135 D C 0.279 176.548 176.300 -0.052 0.000 1.143 135 D CA 0.397 54.374 54.000 -0.038 0.000 0.847 135 D CB 0.299 41.072 40.800 -0.045 0.000 1.357 135 D HN 0.364 nan 8.370 nan 0.000 0.526 136 T N 0.907 115.420 114.554 -0.069 0.000 2.859 136 T HA 0.510 4.866 4.350 0.011 0.000 0.281 136 T C -0.219 174.455 174.700 -0.042 0.000 1.005 136 T CA -0.845 61.213 62.100 -0.070 0.000 1.025 136 T CB 1.765 70.563 68.868 -0.118 0.000 0.977 136 T HN -0.076 nan 8.240 nan 0.000 0.458 137 R N 2.412 122.895 120.500 -0.029 0.000 2.490 137 R HA 0.335 4.681 4.340 0.011 0.000 0.280 137 R C -0.421 175.875 176.300 -0.006 0.000 1.077 137 R CA -0.433 55.660 56.100 -0.013 0.000 1.065 137 R CB -0.027 30.267 30.300 -0.011 0.000 1.003 137 R HN 0.600 nan 8.270 nan 0.000 0.470 138 N N 1.593 120.297 118.700 0.007 0.000 2.417 138 N HA 0.397 5.143 4.740 0.011 0.000 0.274 138 N C -0.606 174.913 175.510 0.014 0.000 0.987 138 N CA -0.295 52.764 53.050 0.016 0.000 0.912 138 N CB 1.574 40.076 38.487 0.025 0.000 1.177 138 N HN 0.351 nan 8.380 nan 0.000 0.490 139 I N 2.216 122.796 120.570 0.016 0.000 2.412 139 I HA 0.374 4.551 4.170 0.011 0.000 0.296 139 I C 0.099 176.231 176.117 0.025 0.000 0.987 139 I CA -1.171 60.137 61.300 0.013 0.000 1.180 139 I CB 1.314 39.317 38.000 0.006 0.000 1.340 139 I HN 0.206 nan 8.210 nan 0.000 0.455 140 V N 4.988 124.917 119.914 0.025 0.000 2.973 140 V HA 0.716 4.843 4.120 0.011 0.000 0.314 140 V C -0.330 175.785 176.094 0.035 0.000 1.066 140 V CA -0.683 61.640 62.300 0.038 0.000 1.021 140 V CB 1.970 33.818 31.823 0.041 0.000 1.076 140 V HN 0.684 nan 8.190 nan 0.000 0.462 141 L N 0.616 121.869 121.223 0.050 0.000 2.794 141 L HA 0.753 5.100 4.340 0.011 0.000 0.261 141 L C -0.391 176.511 176.870 0.054 0.000 0.989 141 L CA -0.574 54.286 54.840 0.033 0.000 0.900 141 L CB 2.023 44.095 42.059 0.021 0.000 1.473 141 L HN 1.049 nan 8.230 nan 0.000 0.414 142 A N 1.562 124.395 122.820 0.022 0.000 2.327 142 A HA 0.668 4.995 4.320 0.011 0.000 0.283 142 A C -0.890 176.724 177.584 0.050 0.000 1.127 142 A CA -0.324 51.740 52.037 0.045 0.000 0.810 142 A CB 1.077 20.043 19.000 -0.056 0.000 1.066 142 A HN 0.338 nan 8.150 nan 0.000 0.492 143 V N 3.409 123.373 119.914 0.084 0.000 2.313 143 V HA 0.153 4.279 4.120 0.011 0.000 0.278 143 V C -0.090 176.047 176.094 0.071 0.000 1.017 143 V CA -0.408 61.933 62.300 0.069 0.000 0.823 143 V CB 1.067 32.935 31.823 0.076 0.000 1.010 143 V HN 0.966 nan 8.190 nan 0.000 0.443 144 D N 3.930 124.357 120.400 0.044 0.000 2.392 144 D HA -0.043 4.603 4.640 0.011 0.000 0.228 144 D C 1.609 177.944 176.300 0.059 0.000 1.003 144 D CA 0.732 54.755 54.000 0.039 0.000 0.917 144 D CB 0.464 41.271 40.800 0.012 0.000 0.890 144 D HN 0.496 nan 8.370 nan 0.000 0.532 145 L N -0.124 121.137 121.223 0.063 0.000 2.446 145 L HA 0.062 4.409 4.340 0.011 0.000 0.219 145 L C 1.446 178.370 176.870 0.090 0.000 1.116 145 L CA 0.605 55.484 54.840 0.066 0.000 0.844 145 L CB 0.198 42.282 42.059 0.043 0.000 0.970 145 L HN -0.213 nan 8.230 nan 0.000 0.457 146 E N -0.544 119.721 120.200 0.107 0.000 2.501 146 E HA -0.006 4.351 4.350 0.011 0.000 0.201 146 E C 1.575 178.305 176.600 0.216 0.000 1.016 146 E CA -0.051 56.438 56.400 0.147 0.000 0.920 146 E CB 0.439 30.208 29.700 0.114 0.000 1.023 146 E HN 0.062 nan 8.360 nan 0.000 0.474 147 K N 0.730 121.236 120.400 0.177 0.000 2.360 147 K HA 0.017 4.344 4.320 0.011 0.000 0.196 147 K C 1.267 177.924 176.600 0.095 0.000 1.049 147 K CA 0.650 57.026 56.287 0.147 0.000 1.049 147 K CB 0.596 33.164 32.500 0.113 0.000 0.881 147 K HN 0.147 nan 8.250 nan 0.000 0.542 148 V N 0.285 120.292 119.914 0.154 0.000 3.437 148 V HA 0.038 4.164 4.120 0.011 0.000 0.276 148 V C 0.946 177.182 176.094 0.236 0.000 1.233 148 V CA 0.632 63.034 62.300 0.171 0.000 1.205 148 V CB -2.072 29.864 31.823 0.190 0.000 0.893 148 V HN 0.206 nan 8.190 nan 0.000 0.562 149 G N 1.232 110.193 108.800 0.268 0.000 2.209 149 G HA2 0.273 4.240 3.960 0.011 0.000 0.271 149 G HA3 0.273 4.240 3.960 0.011 0.000 0.271 149 G C -0.061 174.861 174.900 0.035 0.000 1.111 149 G CA 0.408 45.586 45.100 0.131 0.000 1.092 149 G HN 0.867 nan 8.290 nan 0.000 0.416 150 K N 2.322 122.351 120.400 -0.618 0.000 2.815 150 K HA -0.058 4.269 4.320 0.011 0.000 0.322 150 K C -0.633 175.678 176.600 -0.481 0.000 1.266 150 K CA -0.625 55.456 56.287 -0.343 0.000 1.076 150 K CB -0.053 32.433 32.500 -0.023 0.000 1.371 150 K HN 0.601 nan 8.250 nan 0.000 0.431 151 N N 1.141 119.619 118.700 -0.370 0.000 2.290 151 N HA 0.080 4.826 4.740 0.011 0.000 0.269 151 N C -0.220 175.273 175.510 -0.028 0.000 1.295 151 N CA -0.261 52.736 53.050 -0.088 0.000 0.932 151 N CB 0.464 38.952 38.487 0.003 0.000 1.128 151 N HN 0.429 nan 8.380 nan 0.000 0.532 152 D N -0.099 120.312 120.400 0.019 0.000 2.395 152 D HA 0.122 4.768 4.640 0.011 0.000 0.226 152 D C -0.660 175.624 176.300 -0.026 0.000 1.146 152 D CA 0.423 54.425 54.000 0.003 0.000 0.830 152 D CB 0.138 40.950 40.800 0.020 0.000 0.958 152 D HN 0.367 nan 8.370 nan 0.000 0.501 153 D N -0.260 120.118 120.400 -0.036 0.000 2.562 153 D HA 0.027 4.674 4.640 0.011 0.000 0.246 153 D C 0.365 176.632 176.300 -0.055 0.000 1.347 153 D CA -0.039 53.920 54.000 -0.069 0.000 0.800 153 D CB 1.368 42.133 40.800 -0.058 0.000 1.111 153 D HN -0.029 nan 8.370 nan 0.000 0.508 154 V N 0.956 120.850 119.914 -0.032 0.000 2.475 154 V HA 0.046 4.173 4.120 0.011 0.000 0.292 154 V C 1.388 177.536 176.094 0.089 0.000 1.003 154 V CA 0.011 62.314 62.300 0.004 0.000 1.120 154 V CB -0.358 31.436 31.823 -0.048 0.000 0.937 154 V HN -0.000 nan 8.190 nan 0.000 0.476 155 F N 3.907 123.854 119.950 -0.005 0.000 2.123 155 F HA 0.276 4.809 4.527 0.011 0.000 0.276 155 F C 1.200 177.022 175.800 0.035 0.000 1.198 155 F CA 0.211 58.223 58.000 0.021 0.000 1.102 155 F CB 0.243 39.267 39.000 0.039 0.000 1.023 155 F HN 0.518 nan 8.300 nan 0.000 0.506 156 L N 2.440 123.830 121.223 0.277 0.000 3.423 156 L HA -0.166 4.181 4.340 0.011 0.000 0.671 156 L C -0.194 176.776 176.870 0.166 0.000 1.083 156 L CA 0.621 55.518 54.840 0.095 0.000 1.201 156 L CB -1.985 40.084 42.059 0.017 0.000 1.578 156 L HN 0.532 nan 8.230 nan 0.000 0.839 157 T N 0.780 115.297 114.554 -0.062 0.000 2.933 157 T HA 0.439 4.795 4.350 0.011 0.000 0.306 157 T C 1.528 176.354 174.700 0.210 0.000 1.045 157 T CA 0.186 62.290 62.100 0.006 0.000 1.143 157 T CB 0.967 69.730 68.868 -0.175 0.000 1.003 157 T HN 2.233 nan 8.240 nan 0.000 0.540 158 G N 1.472 110.353 108.800 0.135 0.000 2.179 158 G HA2 -0.214 3.752 3.960 0.011 0.000 0.257 158 G HA3 -0.214 3.752 3.960 0.011 0.000 0.257 158 G C -0.348 174.420 174.900 -0.220 0.000 1.010 158 G CA 0.070 45.159 45.100 -0.018 0.000 0.736 158 G HN 0.856 nan 8.290 nan 0.000 0.513 159 W N -0.288 121.014 121.300 0.002 0.000 3.129 159 W HA 0.513 5.180 4.660 0.011 0.000 0.333 159 W C -0.679 175.828 176.519 -0.019 0.000 1.141 159 W CA -0.989 56.342 57.345 -0.023 0.000 1.224 159 W CB 1.296 30.730 29.460 -0.044 0.000 1.393 159 W HN -0.040 nan 8.180 nan 0.000 0.499 160 D N 3.207 123.728 120.400 0.201 0.000 2.277 160 D HA 0.318 4.964 4.640 0.011 0.000 0.249 160 D C -0.206 176.166 176.300 0.120 0.000 1.134 160 D CA -0.060 54.009 54.000 0.115 0.000 0.863 160 D CB 1.458 42.288 40.800 0.051 0.000 1.143 160 D HN 0.207 nan 8.370 nan 0.000 0.458 161 I N 2.537 123.150 120.570 0.070 0.000 2.301 161 I HA 0.027 4.203 4.170 0.011 0.000 0.292 161 I C 1.354 177.479 176.117 0.013 0.000 1.046 161 I CA -0.198 61.114 61.300 0.020 0.000 1.282 161 I CB 1.194 39.186 38.000 -0.013 0.000 1.409 161 I HN 0.246 nan 8.210 nan 0.000 0.484 162 E N 3.239 123.444 120.200 0.009 0.000 2.102 162 E HA 0.027 4.383 4.350 0.011 0.000 0.190 162 E C -0.252 176.360 176.600 0.020 0.000 0.971 162 E CA 0.597 57.006 56.400 0.015 0.000 0.821 162 E CB 0.424 30.133 29.700 0.014 0.000 0.777 162 E HN 0.723 nan 8.360 nan 0.000 0.460 163 S N -1.176 114.539 115.700 0.025 0.000 2.583 163 S HA 0.273 4.749 4.470 0.011 0.000 0.294 163 S C -1.226 173.462 174.600 0.146 0.000 1.121 163 S CA -0.871 57.368 58.200 0.065 0.000 0.910 163 S CB -0.228 62.999 63.200 0.045 0.000 1.102 163 S HN 0.157 nan 8.310 nan 0.000 0.451 164 F N 3.684 123.620 119.950 -0.023 0.000 2.361 164 F HA 0.610 5.144 4.527 0.011 0.000 0.364 164 F C 0.546 176.361 175.800 0.026 0.000 1.117 164 F CA -0.116 57.883 58.000 -0.003 0.000 1.071 164 F CB 0.982 39.984 39.000 0.002 0.000 1.188 164 F HN 1.004 nan 8.300 nan 0.000 0.464 165 T N 2.422 116.983 114.554 0.013 0.000 2.693 165 T HA 0.932 5.288 4.350 0.011 0.000 0.278 165 T C -0.867 173.676 174.700 -0.262 0.000 0.994 165 T CA -0.946 61.066 62.100 -0.147 0.000 1.033 165 T CB 1.823 70.660 68.868 -0.052 0.000 1.342 165 T HN 0.763 nan 8.240 nan 0.000 0.538 166 A N -0.037 122.617 122.820 -0.276 0.000 2.594 166 A HA 0.620 4.946 4.320 0.011 0.000 0.296 166 A C -1.056 176.360 177.584 -0.280 0.000 1.061 166 A CA -0.794 50.996 52.037 -0.411 0.000 0.689 166 A CB 1.321 19.733 19.000 -0.980 0.000 1.280 166 A HN 0.942 nan 8.150 nan 0.000 0.406 167 V N 3.773 123.550 119.914 -0.228 0.000 2.381 167 V HA 0.136 4.262 4.120 0.011 0.000 0.257 167 V C 1.904 177.909 176.094 -0.148 0.000 1.057 167 V CA 0.551 62.771 62.300 -0.133 0.000 1.013 167 V CB 0.069 31.851 31.823 -0.068 0.000 1.069 167 V HN 1.248 nan 8.190 nan 0.000 0.484 168 V N 2.974 122.813 119.914 -0.124 0.000 2.250 168 V HA -0.173 3.954 4.120 0.011 0.000 0.250 168 V C 1.218 177.266 176.094 -0.077 0.000 1.060 168 V CA 1.237 63.476 62.300 -0.102 0.000 1.030 168 V CB -0.650 31.130 31.823 -0.072 0.000 0.643 168 V HN 0.685 nan 8.190 nan 0.000 0.445 169 K N 2.870 123.230 120.400 -0.067 0.000 2.383 169 K HA 0.326 4.652 4.320 0.011 0.000 0.286 169 K C -2.215 174.345 176.600 -0.066 0.000 1.051 169 K CA -1.329 54.922 56.287 -0.060 0.000 0.974 169 K CB 0.559 33.023 32.500 -0.059 0.000 0.968 169 K HN 0.473 nan 8.250 nan 0.000 0.475 170 P HA 0.178 nan 4.420 nan 0.000 0.276 170 P C -1.148 176.082 177.300 -0.118 0.000 1.261 170 P CA -0.659 62.402 63.100 -0.065 0.000 0.800 170 P CB 0.863 32.538 31.700 -0.041 0.000 1.066 171 A N 1.710 124.428 122.820 -0.171 0.000 2.285 171 A HA 0.451 4.777 4.320 0.011 0.000 0.310 171 A C -0.558 176.715 177.584 -0.517 0.000 1.266 171 A CA -0.558 51.264 52.037 -0.359 0.000 0.832 171 A CB -0.410 18.332 19.000 -0.429 0.000 1.163 171 A HN 0.427 nan 8.150 nan 0.000 0.499 172 N N 2.127 120.576 118.700 -0.419 0.000 2.439 172 N HA 0.554 5.301 4.740 0.011 0.000 0.249 172 N C -0.878 174.429 175.510 -0.338 0.000 1.003 172 N CA 0.016 52.894 53.050 -0.288 0.000 0.942 172 N CB 0.381 38.794 38.487 -0.124 0.000 1.115 172 N HN 0.495 nan 8.380 nan 0.000 0.505 173 F N 0.495 120.421 119.950 -0.040 0.000 2.368 173 F HA 0.632 5.166 4.527 0.011 0.000 0.315 173 F C 1.022 176.802 175.800 -0.032 0.000 1.145 173 F CA -1.240 56.736 58.000 -0.040 0.000 1.095 173 F CB 0.730 39.702 39.000 -0.048 0.000 1.286 173 F HN 0.287 nan 8.300 nan 0.000 0.530 174 A N 2.088 125.019 122.820 0.185 0.000 2.267 174 A HA 0.653 4.979 4.320 0.011 0.000 0.315 174 A C -1.514 176.120 177.584 0.083 0.000 1.297 174 A CA -0.450 51.646 52.037 0.099 0.000 0.865 174 A CB 0.406 19.438 19.000 0.053 0.000 1.165 174 A HN 0.624 nan 8.150 nan 0.000 0.513 175 L N 2.302 123.555 121.223 0.050 0.000 2.353 175 L HA 0.474 4.820 4.340 0.011 0.000 0.270 175 L C 0.026 176.888 176.870 -0.013 0.000 1.003 175 L CA 0.312 55.149 54.840 -0.006 0.000 0.862 175 L CB -0.029 41.989 42.059 -0.068 0.000 1.221 175 L HN 0.910 nan 8.230 nan 0.000 0.430 176 E N 2.804 122.997 120.200 -0.012 0.000 2.298 176 E HA -0.255 4.101 4.350 0.011 0.000 0.235 176 E C -0.427 176.170 176.600 -0.006 0.000 1.167 176 E CA 0.765 57.158 56.400 -0.013 0.000 0.708 176 E CB -1.262 28.426 29.700 -0.021 0.000 1.236 176 E HN 0.916 nan 8.360 nan 0.000 0.386 177 D N -0.569 119.831 120.400 -0.000 0.000 2.746 177 D HA -0.201 4.446 4.640 0.011 0.000 0.236 177 D C -0.326 175.976 176.300 0.002 0.000 1.129 177 D CA 1.560 55.560 54.000 0.001 0.000 0.691 177 D CB -0.252 40.546 40.800 -0.003 0.000 1.077 177 D HN 0.404 nan 8.370 nan 0.000 0.432 178 R N -0.014 120.491 120.500 0.007 0.000 3.008 178 R HA 0.222 4.568 4.340 0.011 0.000 0.284 178 R C -1.223 175.090 176.300 0.022 0.000 1.187 178 R CA -0.894 55.212 56.100 0.009 0.000 1.139 178 R CB 0.669 30.972 30.300 0.004 0.000 1.273 178 R HN 0.109 nan 8.270 nan 0.000 0.410 179 L N 1.164 122.403 121.223 0.026 0.000 2.453 179 L HA 0.403 4.749 4.340 0.011 0.000 0.272 179 L C -0.260 176.645 176.870 0.058 0.000 1.182 179 L CA 0.593 55.461 54.840 0.047 0.000 0.858 179 L CB 0.469 42.545 42.059 0.030 0.000 1.120 179 L HN 0.554 nan 8.230 nan 0.000 0.474 180 E N 1.819 122.085 120.200 0.110 0.000 2.259 180 E HA 0.641 4.998 4.350 0.011 0.000 0.257 180 E C -1.000 175.695 176.600 0.158 0.000 0.998 180 E CA -0.992 55.480 56.400 0.121 0.000 0.866 180 E CB 1.768 31.534 29.700 0.111 0.000 1.220 180 E HN 0.720 nan 8.360 nan 0.000 0.415 181 S N 0.668 116.444 115.700 0.127 0.000 2.672 181 S HA 0.289 4.766 4.470 0.011 0.000 0.291 181 S C -1.369 173.302 174.600 0.117 0.000 1.145 181 S CA -0.753 57.501 58.200 0.090 0.000 1.013 181 S CB 0.715 63.935 63.200 0.033 0.000 1.017 181 S HN 0.406 nan 8.310 nan 0.000 0.487 182 K N 5.382 125.869 120.400 0.145 0.000 2.316 182 K HA 0.628 4.955 4.320 0.011 0.000 0.251 182 K C -1.327 175.338 176.600 0.109 0.000 0.934 182 K CA -0.696 55.692 56.287 0.169 0.000 0.802 182 K CB 1.025 33.724 32.500 0.332 0.000 1.171 182 K HN 0.635 nan 8.250 nan 0.000 0.426 183 L N 1.533 122.842 121.223 0.143 0.000 2.304 183 L HA 0.402 4.749 4.340 0.011 0.000 0.268 183 L C -0.698 176.315 176.870 0.238 0.000 1.010 183 L CA -0.950 53.962 54.840 0.119 0.000 0.813 183 L CB 1.761 43.879 42.059 0.097 0.000 1.315 183 L HN 0.702 nan 8.230 nan 0.000 0.445 184 D N 0.243 120.705 120.400 0.103 0.000 2.440 184 D HA 0.253 4.900 4.640 0.011 0.000 0.252 184 D C -1.442 174.842 176.300 -0.026 0.000 1.180 184 D CA -0.250 53.848 54.000 0.163 0.000 0.894 184 D CB 0.593 41.525 40.800 0.220 0.000 1.111 184 D HN 0.111 nan 8.370 nan 0.000 0.544 185 Y N 1.955 122.268 120.300 0.022 0.000 2.341 185 Y HA 0.324 4.880 4.550 0.011 0.000 0.340 185 Y C 0.615 176.637 175.900 0.202 0.000 0.997 185 Y CA -0.359 57.796 58.100 0.093 0.000 1.149 185 Y CB 1.308 39.870 38.460 0.171 0.000 1.171 185 Y HN 0.152 nan 8.280 nan 0.000 0.494 186 Q N 3.692 123.670 119.800 0.296 0.000 2.347 186 Q HA 0.352 4.698 4.340 0.011 0.000 0.262 186 Q C -1.353 174.794 176.000 0.245 0.000 0.980 186 Q CA -1.010 54.884 55.803 0.153 0.000 0.867 186 Q CB 1.914 30.692 28.738 0.067 0.000 1.242 186 Q HN 0.477 nan 8.270 nan 0.000 0.453 187 L N 4.018 125.223 121.223 -0.028 0.000 2.277 187 L HA 0.323 4.669 4.340 0.011 0.000 0.284 187 L C -0.778 175.945 176.870 -0.245 0.000 1.028 187 L CA -0.032 54.704 54.840 -0.174 0.000 0.835 187 L CB 0.590 42.381 42.059 -0.446 0.000 1.215 187 L HN 0.424 nan 8.230 nan 0.000 0.425 188 R N 6.535 126.955 120.500 -0.135 0.000 2.265 188 R HA 0.616 4.962 4.340 0.011 0.000 0.319 188 R C -0.867 175.371 176.300 -0.103 0.000 1.006 188 R CA -0.458 55.567 56.100 -0.126 0.000 0.880 188 R CB 1.114 31.379 30.300 -0.059 0.000 1.077 188 R HN 0.758 nan 8.270 nan 0.000 0.454 189 I N -0.984 119.525 120.570 -0.101 0.000 2.619 189 I HA 0.426 4.602 4.170 0.011 0.000 0.292 189 I C 0.050 176.295 176.117 0.214 0.000 1.100 189 I CA -0.929 60.383 61.300 0.020 0.000 1.043 189 I CB 2.299 40.236 38.000 -0.106 0.000 1.239 189 I HN 0.401 nan 8.210 nan 0.000 0.420 190 S N 4.378 120.227 115.700 0.248 0.000 2.654 190 S HA 0.635 5.112 4.470 0.011 0.000 0.283 190 S C -0.199 174.534 174.600 0.222 0.000 1.180 190 S CA -0.766 57.571 58.200 0.228 0.000 1.021 190 S CB 1.865 65.133 63.200 0.114 0.000 1.018 190 S HN 0.880 nan 8.310 nan 0.000 0.532 191 R N 0.623 121.044 120.500 -0.132 0.000 2.531 191 R HA 0.249 4.596 4.340 0.011 0.000 0.273 191 R C -0.278 175.782 176.300 -0.400 0.000 1.070 191 R CA -0.220 55.449 56.100 -0.719 0.000 1.112 191 R CB 0.412 30.112 30.300 -1.000 0.000 1.049 191 R HN 0.797 nan 8.270 nan 0.000 0.508 192 Q N 3.869 123.357 119.800 -0.521 0.000 3.006 192 Q HA 0.084 4.430 4.340 0.011 0.000 0.260 192 Q C -1.083 174.612 176.000 -0.508 0.000 1.356 192 Q CA -0.400 55.150 55.803 -0.421 0.000 1.070 192 Q CB -0.009 28.556 28.738 -0.289 0.000 1.507 192 Q HN 0.488 nan 8.270 nan 0.000 0.568 193 Y N -0.942 119.049 120.300 -0.515 0.000 2.597 193 Y HA 0.161 4.717 4.550 0.011 0.000 0.336 193 Y C 0.389 176.209 175.900 -0.133 0.000 1.216 193 Y CA -0.235 57.459 58.100 -0.677 0.000 1.463 193 Y CB 0.265 38.285 38.460 -0.732 0.000 1.303 193 Y HN 0.481 nan 8.280 nan 0.000 0.576 194 F N 0.142 119.965 119.950 -0.211 0.000 1.778 194 F HA -0.204 4.330 4.527 0.011 0.000 0.253 194 F C 1.732 177.568 175.800 0.060 0.000 1.274 194 F CA 0.974 58.922 58.000 -0.086 0.000 1.218 194 F CB -1.104 37.747 39.000 -0.249 0.000 2.095 194 F HN 0.411 nan 8.300 nan 0.000 0.102 195 S N 0.888 116.715 115.700 0.212 0.000 2.488 195 S HA -0.196 4.281 4.470 0.011 0.000 0.246 195 S C 1.367 176.021 174.600 0.090 0.000 0.992 195 S CA 1.638 59.895 58.200 0.094 0.000 0.963 195 S CB -0.968 62.377 63.200 0.241 0.000 0.754 195 S HN 0.575 nan 8.310 nan 0.000 0.519 196 Y N 0.752 120.961 120.300 -0.153 0.000 2.561 196 Y HA 0.327 4.884 4.550 0.011 0.000 0.291 196 Y C 1.747 177.565 175.900 -0.137 0.000 1.141 196 Y CA -0.837 57.175 58.100 -0.147 0.000 1.303 196 Y CB -0.559 37.767 38.460 -0.225 0.000 1.015 196 Y HN 0.300 nan 8.280 nan 0.000 0.547 197 I N -0.163 120.380 120.570 -0.045 0.000 2.522 197 I HA -0.029 4.148 4.170 0.011 0.000 0.240 197 I C -0.662 175.355 176.117 -0.167 0.000 1.078 197 I CA 0.158 61.400 61.300 -0.095 0.000 1.422 197 I CB -1.194 36.747 38.000 -0.098 0.000 1.188 197 I HN -0.121 nan 8.210 nan 0.000 0.442 198 P HA -0.094 nan 4.420 nan 0.000 0.223 198 P C 0.708 177.949 177.300 -0.099 0.000 1.144 198 P CA 1.438 64.436 63.100 -0.171 0.000 0.783 198 P CB -0.027 31.551 31.700 -0.203 0.000 0.771 199 N N -2.333 116.312 118.700 -0.090 0.000 2.273 199 N HA 0.132 4.879 4.740 0.011 0.000 0.192 199 N C 0.932 176.471 175.510 0.048 0.000 1.132 199 N CA 0.369 53.404 53.050 -0.026 0.000 0.887 199 N CB 0.800 39.250 38.487 -0.061 0.000 1.048 199 N HN 0.105 nan 8.380 nan 0.000 0.490 200 I N 0.110 120.675 120.570 -0.008 0.000 3.685 200 I HA 0.085 4.262 4.170 0.011 0.000 0.258 200 I C 1.824 177.874 176.117 -0.111 0.000 1.135 200 I CA 0.040 61.361 61.300 0.035 0.000 1.436 200 I CB -0.480 37.511 38.000 -0.015 0.000 1.670 200 I HN -0.195 nan 8.210 nan 0.000 0.424 201 I N 1.751 122.264 120.570 -0.094 0.000 2.113 201 I HA -0.240 3.936 4.170 0.011 0.000 0.238 201 I C 2.725 178.673 176.117 -0.282 0.000 1.070 201 I CA 1.698 62.927 61.300 -0.118 0.000 1.332 201 I CB -0.974 37.025 38.000 -0.002 0.000 1.044 201 I HN 0.146 nan 8.210 nan 0.000 0.402 202 L N 0.412 121.432 121.223 -0.338 0.000 1.970 202 L HA -0.176 4.170 4.340 0.011 0.000 0.212 202 L C 0.005 176.353 176.870 -0.870 0.000 1.071 202 L CA 2.066 56.514 54.840 -0.653 0.000 0.751 202 L CB -2.370 39.324 42.059 -0.608 0.000 0.889 202 L HN 0.156 nan 8.230 nan 0.000 0.432 203 P HA -0.218 nan 4.420 nan 0.000 0.216 203 P C 1.914 178.805 177.300 -0.681 0.000 1.150 203 P CA 1.622 64.467 63.100 -0.425 0.000 0.843 203 P CB -0.042 31.576 31.700 -0.137 0.000 0.787 204 M N -1.510 117.601 119.600 -0.815 0.000 2.086 204 M HA -0.156 4.331 4.480 0.011 0.000 0.261 204 M C 2.002 177.963 176.300 -0.565 0.000 1.067 204 M CA 1.812 56.644 55.300 -0.779 0.000 1.116 204 M CB -0.665 31.614 32.600 -0.534 0.000 1.348 204 M HN -0.079 nan 8.290 nan 0.000 0.407 205 L N -0.859 119.998 121.223 -0.610 0.000 1.994 205 L HA -0.251 4.096 4.340 0.011 0.000 0.208 205 L C 2.292 178.576 176.870 -0.977 0.000 1.071 205 L CA 1.670 56.003 54.840 -0.845 0.000 0.745 205 L CB -0.805 40.813 42.059 -0.736 0.000 0.892 205 L HN 0.285 nan 8.230 nan 0.000 0.431 206 F N 0.538 120.122 119.950 -0.611 0.000 2.085 206 F HA -0.363 4.171 4.527 0.011 0.000 0.299 206 F C 2.561 178.153 175.800 -0.347 0.000 1.096 206 F CA 1.512 59.293 58.000 -0.364 0.000 1.227 206 F CB -0.500 38.390 39.000 -0.183 0.000 0.983 206 F HN 0.182 nan 8.300 nan 0.000 0.482 207 I N -0.938 119.541 120.570 -0.151 0.000 2.361 207 I HA -0.228 3.948 4.170 0.011 0.000 0.251 207 I C 2.274 178.239 176.117 -0.252 0.000 1.133 207 I CA 1.277 62.495 61.300 -0.137 0.000 1.413 207 I CB -0.620 37.328 38.000 -0.087 0.000 1.073 207 I HN 0.166 nan 8.210 nan 0.000 0.424 208 L N 0.595 121.525 121.223 -0.489 0.000 2.083 208 L HA -0.114 4.232 4.340 0.011 0.000 0.209 208 L C 2.218 178.496 176.870 -0.988 0.000 1.083 208 L CA 1.853 56.189 54.840 -0.839 0.000 0.752 208 L CB -0.593 40.848 42.059 -1.030 0.000 0.899 208 L HN 0.103 nan 8.230 nan 0.000 0.433 209 F N 0.201 119.759 119.950 -0.653 0.000 2.039 209 F HA -0.127 4.406 4.527 0.010 0.000 0.294 209 F C 2.470 178.092 175.800 -0.298 0.000 1.130 209 F CA 1.202 58.928 58.000 -0.457 0.000 1.189 209 F CB -1.322 37.631 39.000 -0.077 0.000 0.983 209 F HN -0.015 nan 8.300 nan 0.000 0.471 210 I N 0.208 120.775 120.570 -0.004 0.000 2.181 210 I HA -0.437 3.739 4.170 0.011 0.000 0.247 210 I C 2.710 178.760 176.117 -0.110 0.000 1.081 210 I CA 1.835 63.106 61.300 -0.049 0.000 1.340 210 I CB -0.878 37.092 38.000 -0.049 0.000 1.036 210 I HN 0.267 nan 8.210 nan 0.000 0.417 211 S N 1.765 117.306 115.700 -0.265 0.000 2.372 211 S HA -0.232 4.245 4.470 0.011 0.000 0.227 211 S C 1.391 175.859 174.600 -0.219 0.000 1.044 211 S CA 2.020 60.021 58.200 -0.332 0.000 1.050 211 S CB -0.568 62.162 63.200 -0.782 0.000 0.901 211 S HN 0.664 nan 8.310 nan 0.000 0.447 212 W N 0.705 121.832 121.300 -0.289 0.000 3.067 212 W HA 0.594 5.260 4.660 0.009 0.000 0.417 212 W C 1.381 177.724 176.519 -0.292 0.000 1.029 212 W CA -0.569 56.450 57.345 -0.543 0.000 1.992 212 W CB -1.509 27.603 29.460 -0.579 0.000 1.122 212 W HN 0.073 nan 8.180 nan 0.000 0.681 213 T N 1.262 115.902 114.554 0.143 0.000 2.977 213 T HA -0.012 4.345 4.350 0.011 0.000 0.271 213 T C 1.736 176.570 174.700 0.222 0.000 1.105 213 T CA 1.834 64.002 62.100 0.113 0.000 1.116 213 T CB -0.149 68.719 68.868 0.001 0.000 0.878 213 T HN 0.296 nan 8.240 nan 0.000 0.509 214 A N -0.586 122.281 122.820 0.079 0.000 2.310 214 A HA 0.355 4.681 4.320 0.011 0.000 0.230 214 A C 1.394 179.129 177.584 0.252 0.000 1.294 214 A CA -0.088 52.020 52.037 0.118 0.000 0.898 214 A CB -0.877 18.145 19.000 0.037 0.000 0.917 214 A HN 0.671 nan 8.150 nan 0.000 0.491 215 F N -2.040 118.098 119.950 0.314 0.000 2.446 215 F HA -0.007 4.525 4.527 0.009 0.000 0.292 215 F C 1.374 177.126 175.800 -0.080 0.000 1.096 215 F CA -0.259 57.749 58.000 0.014 0.000 1.438 215 F CB 0.146 39.004 39.000 -0.238 0.000 1.107 215 F HN 0.476 nan 8.300 nan 0.000 0.546 216 W N 1.230 122.624 121.300 0.155 0.000 3.314 216 W HA 0.253 4.918 4.660 0.008 0.000 0.419 216 W C 0.456 177.013 176.519 0.063 0.000 1.021 216 W CA 0.042 57.434 57.345 0.078 0.000 1.935 216 W CB -0.069 29.422 29.460 0.052 0.000 1.008 216 W HN -0.177 nan 8.180 nan 0.000 0.803 217 S N -0.688 115.161 115.700 0.248 0.000 2.627 217 S HA 0.527 5.004 4.470 0.011 0.000 0.283 217 S C 0.563 175.246 174.600 0.138 0.000 1.127 217 S CA -0.281 58.024 58.200 0.175 0.000 0.863 217 S CB 1.896 65.193 63.200 0.162 0.000 1.121 217 S HN -0.016 nan 8.310 nan 0.000 0.479 218 T N 0.617 115.244 114.554 0.121 0.000 2.966 218 T HA 0.160 4.517 4.350 0.011 0.000 0.254 218 T C 0.394 175.190 174.700 0.159 0.000 0.961 218 T CA 0.198 62.372 62.100 0.123 0.000 0.915 218 T CB -0.062 68.857 68.868 0.085 0.000 1.186 218 T HN 0.737 nan 8.240 nan 0.000 0.505 219 S N 2.396 118.179 115.700 0.138 0.000 2.429 219 S HA 0.175 4.651 4.470 0.011 0.000 0.292 219 S C 0.800 175.502 174.600 0.170 0.000 1.183 219 S CA -0.676 57.611 58.200 0.146 0.000 1.088 219 S CB 0.092 63.350 63.200 0.097 0.000 1.018 219 S HN 0.289 nan 8.310 nan 0.000 0.511 220 Y N 3.018 123.347 120.300 0.048 0.000 2.165 220 Y HA -0.158 4.396 4.550 0.007 0.000 0.286 220 Y C 2.361 178.241 175.900 -0.035 0.000 1.155 220 Y CA 2.186 60.255 58.100 -0.052 0.000 1.164 220 Y CB -0.267 38.010 38.460 -0.304 0.000 0.978 220 Y HN 0.745 nan 8.280 nan 0.000 0.513 221 E N 0.386 120.619 120.200 0.055 0.000 2.058 221 E HA -0.193 4.164 4.350 0.011 0.000 0.194 221 E C 2.025 178.592 176.600 -0.055 0.000 0.997 221 E CA 1.466 57.852 56.400 -0.024 0.000 0.801 221 E CB -0.514 29.207 29.700 0.034 0.000 0.746 221 E HN 0.468 nan 8.360 nan 0.000 0.450 222 A N 0.097 122.912 122.820 -0.009 0.000 2.251 222 A HA 0.044 4.370 4.320 0.011 0.000 0.209 222 A C 1.552 179.127 177.584 -0.016 0.000 1.187 222 A CA 0.318 52.352 52.037 -0.007 0.000 0.823 222 A CB -0.132 18.881 19.000 0.022 0.000 0.846 222 A HN 0.105 nan 8.150 nan 0.000 0.486 223 N N -0.468 118.205 118.700 -0.045 0.000 2.439 223 N HA -0.045 4.702 4.740 0.011 0.000 0.176 223 N C 1.874 177.314 175.510 -0.117 0.000 1.029 223 N CA 1.519 54.545 53.050 -0.041 0.000 0.886 223 N CB -0.012 38.487 38.487 0.020 0.000 1.057 223 N HN 0.389 nan 8.380 nan 0.000 0.437 224 V N -1.398 118.363 119.914 -0.256 0.000 2.323 224 V HA -0.058 4.069 4.120 0.011 0.000 0.244 224 V C 1.834 177.858 176.094 -0.116 0.000 1.041 224 V CA 1.763 63.918 62.300 -0.243 0.000 1.025 224 V CB -1.328 30.245 31.823 -0.417 0.000 0.656 224 V HN 0.070 nan 8.190 nan 0.000 0.451 225 T N 0.904 115.398 114.554 -0.100 0.000 2.918 225 T HA -0.070 4.286 4.350 0.011 0.000 0.271 225 T C 1.641 176.325 174.700 -0.027 0.000 1.104 225 T CA 1.889 63.961 62.100 -0.048 0.000 1.114 225 T CB -0.278 68.570 68.868 -0.034 0.000 0.855 225 T HN 0.335 nan 8.240 nan 0.000 0.518 226 L N 0.335 121.538 121.223 -0.033 0.000 2.208 226 L HA 0.098 4.444 4.340 0.011 0.000 0.196 226 L C 2.545 179.410 176.870 -0.008 0.000 1.130 226 L CA 1.095 55.925 54.840 -0.017 0.000 0.791 226 L CB -0.906 41.144 42.059 -0.014 0.000 0.969 226 L HN 0.104 nan 8.230 nan 0.000 0.468 227 V N -0.428 119.478 119.914 -0.012 0.000 2.392 227 V HA -0.232 3.895 4.120 0.011 0.000 0.249 227 V C 2.562 178.715 176.094 0.100 0.000 1.059 227 V CA 1.286 63.595 62.300 0.016 0.000 1.051 227 V CB -0.655 31.184 31.823 0.026 0.000 0.658 227 V HN 0.229 nan 8.190 nan 0.000 0.455 228 V N -0.420 119.529 119.914 0.058 0.000 2.346 228 V HA -0.180 3.946 4.120 0.011 0.000 0.244 228 V C 2.625 178.760 176.094 0.069 0.000 1.037 228 V CA 2.089 64.432 62.300 0.072 0.000 1.029 228 V CB -0.349 31.489 31.823 0.024 0.000 0.663 228 V HN 0.534 nan 8.190 nan 0.000 0.454 229 S N 0.529 116.255 115.700 0.043 0.000 2.372 229 S HA -0.277 4.199 4.470 0.011 0.000 0.227 229 S C 2.200 176.838 174.600 0.064 0.000 1.044 229 S CA 2.341 60.565 58.200 0.040 0.000 1.050 229 S CB -0.550 62.664 63.200 0.023 0.000 0.901 229 S HN 0.890 nan 8.310 nan 0.000 0.447 230 T N 0.872 115.484 114.554 0.096 0.000 2.788 230 T HA -0.068 4.289 4.350 0.011 0.000 0.268 230 T C 1.757 176.550 174.700 0.155 0.000 1.044 230 T CA 1.272 63.462 62.100 0.151 0.000 1.139 230 T CB -0.617 68.351 68.868 0.166 0.000 0.867 230 T HN 0.234 nan 8.240 nan 0.000 0.454 231 L N 0.904 122.215 121.223 0.148 0.000 2.042 231 L HA 0.084 4.431 4.340 0.011 0.000 0.210 231 L C 2.404 179.204 176.870 -0.116 0.000 1.076 231 L CA 1.351 56.051 54.840 -0.234 0.000 0.749 231 L CB -0.771 41.280 42.059 -0.013 0.000 0.893 231 L HN 0.322 nan 8.230 nan 0.000 0.432 232 I N -0.301 120.271 120.570 0.003 0.000 2.069 232 I HA -0.414 3.762 4.170 0.011 0.000 0.237 232 I C 2.589 178.725 176.117 0.031 0.000 1.053 232 I CA 1.666 62.980 61.300 0.023 0.000 1.311 232 I CB -0.657 37.360 38.000 0.029 0.000 1.030 232 I HN 0.421 nan 8.210 nan 0.000 0.398 233 A N -0.386 122.468 122.820 0.056 0.000 1.997 233 A HA -0.352 3.974 4.320 0.011 0.000 0.221 233 A C 2.079 179.784 177.584 0.201 0.000 1.172 233 A CA 2.482 54.593 52.037 0.124 0.000 0.645 233 A CB -1.137 17.945 19.000 0.138 0.000 0.813 233 A HN 0.671 nan 8.150 nan 0.000 0.454 234 H N -0.643 118.381 119.070 -0.077 0.000 2.403 234 H HA 0.081 4.644 4.556 0.011 0.000 0.298 234 H C 1.703 176.958 175.328 -0.122 0.000 1.059 234 H CA 1.557 57.485 56.048 -0.198 0.000 1.363 234 H CB -0.196 29.188 29.762 -0.631 0.000 1.410 234 H HN 0.441 nan 8.280 nan 0.000 0.528 235 I N 0.446 120.984 120.570 -0.053 0.000 2.208 235 I HA -0.280 3.897 4.170 0.011 0.000 0.245 235 I C 2.663 178.757 176.117 -0.037 0.000 1.097 235 I CA 1.134 62.442 61.300 0.013 0.000 1.363 235 I CB -0.519 37.531 38.000 0.084 0.000 1.051 235 I HN 0.415 nan 8.210 nan 0.000 0.413 236 A N 0.236 123.039 122.820 -0.028 0.000 2.084 236 A HA -0.208 4.118 4.320 0.011 0.000 0.221 236 A C 1.994 179.421 177.584 -0.262 0.000 1.161 236 A CA 1.763 53.727 52.037 -0.121 0.000 0.653 236 A CB -0.795 18.132 19.000 -0.120 0.000 0.802 236 A HN 0.410 nan 8.150 nan 0.000 0.457 237 F N -1.122 118.694 119.950 -0.223 0.000 2.374 237 F HA 0.083 4.616 4.527 0.010 0.000 0.291 237 F C 2.045 177.687 175.800 -0.264 0.000 1.084 237 F CA 0.842 58.692 58.000 -0.250 0.000 1.413 237 F CB -0.464 38.355 39.000 -0.301 0.000 1.099 237 F HN 0.305 nan 8.300 nan 0.000 0.534 238 N N 0.945 119.544 118.700 -0.168 0.000 2.149 238 N HA -0.186 4.560 4.740 0.011 0.000 0.188 238 N C 1.762 177.246 175.510 -0.044 0.000 1.019 238 N CA 1.442 54.428 53.050 -0.108 0.000 0.857 238 N CB -0.226 38.249 38.487 -0.021 0.000 0.997 238 N HN 0.254 nan 8.380 nan 0.000 0.426 239 I N -0.446 120.087 120.570 -0.061 0.000 2.333 239 I HA -0.148 4.028 4.170 0.011 0.000 0.246 239 I C 1.995 178.054 176.117 -0.096 0.000 1.106 239 I CA 0.317 61.578 61.300 -0.065 0.000 1.411 239 I CB -0.093 37.869 38.000 -0.064 0.000 1.082 239 I HN 0.248 nan 8.210 nan 0.000 0.420 240 L N 0.099 121.239 121.223 -0.140 0.000 2.042 240 L HA -0.214 4.133 4.340 0.011 0.000 0.210 240 L C 2.320 179.122 176.870 -0.113 0.000 1.076 240 L CA 1.780 56.523 54.840 -0.161 0.000 0.749 240 L CB -0.318 41.585 42.059 -0.260 0.000 0.893 240 L HN -0.021 nan 8.230 nan 0.000 0.432 241 V N -0.581 119.288 119.914 -0.075 0.000 2.453 241 V HA -0.227 3.899 4.120 0.011 0.000 0.247 241 V C 2.483 178.537 176.094 -0.067 0.000 1.048 241 V CA 1.796 64.077 62.300 -0.031 0.000 1.049 241 V CB -0.331 31.514 31.823 0.036 0.000 0.672 241 V HN 0.587 nan 8.190 nan 0.000 0.457 242 E N -0.774 119.382 120.200 -0.072 0.000 2.268 242 E HA -0.188 4.168 4.350 0.011 0.000 0.195 242 E C 2.141 178.668 176.600 -0.122 0.000 0.995 242 E CA 1.365 57.707 56.400 -0.096 0.000 0.836 242 E CB 0.078 29.742 29.700 -0.060 0.000 0.763 242 E HN 0.522 nan 8.360 nan 0.000 0.491 243 T N 0.439 114.929 114.554 -0.106 0.000 2.851 243 T HA 0.017 4.373 4.350 0.011 0.000 0.262 243 T C 1.089 175.723 174.700 -0.109 0.000 1.043 243 T CA 0.473 62.513 62.100 -0.100 0.000 1.140 243 T CB -0.017 68.800 68.868 -0.084 0.000 0.872 243 T HN 0.125 nan 8.240 nan 0.000 0.446 244 N N 1.716 120.349 118.700 -0.113 0.000 2.623 244 N HA 0.244 4.991 4.740 0.011 0.000 0.263 244 N C -1.172 174.212 175.510 -0.209 0.000 1.218 244 N CA 0.119 53.108 53.050 -0.102 0.000 0.949 244 N CB 0.309 38.771 38.487 -0.041 0.000 1.270 244 N HN 0.193 nan 8.380 nan 0.000 0.507 245 L N 0.781 121.829 121.223 -0.292 0.000 2.735 245 L HA 0.327 4.673 4.340 0.011 0.000 0.258 245 L C -2.441 174.173 176.870 -0.427 0.000 0.920 245 L CA -1.290 53.230 54.840 -0.533 0.000 0.958 245 L CB 2.362 44.029 42.059 -0.653 0.000 1.499 245 L HN -0.028 nan 8.230 nan 0.000 0.441 246 P HA 0.251 nan 4.420 nan 0.000 0.277 246 P C -1.010 176.146 177.300 -0.240 0.000 1.271 246 P CA -0.536 62.404 63.100 -0.265 0.000 0.795 246 P CB 0.622 32.230 31.700 -0.154 0.000 1.101 247 K N 1.001 121.318 120.400 -0.139 0.000 2.155 247 K HA 0.138 4.464 4.320 0.011 0.000 0.240 247 K C 0.368 176.896 176.600 -0.121 0.000 1.193 247 K CA 0.117 56.329 56.287 -0.125 0.000 1.104 247 K CB -1.391 31.063 32.500 -0.077 0.000 1.558 247 K HN 0.528 nan 8.250 nan 0.000 0.313 248 T N -0.473 113.944 114.554 -0.229 0.000 2.946 248 T HA 0.080 4.437 4.350 0.011 0.000 0.311 248 T C -1.007 173.547 174.700 -0.244 0.000 1.063 248 T CA -0.881 61.000 62.100 -0.365 0.000 1.139 248 T CB 0.674 68.948 68.868 -0.990 0.000 0.994 248 T HN 0.242 nan 8.240 nan 0.000 0.547 249 P HA 0.147 nan 4.420 nan 0.000 0.255 249 P C -0.234 177.140 177.300 0.123 0.000 1.248 249 P CA 0.147 63.284 63.100 0.063 0.000 0.807 249 P CB -0.159 31.634 31.700 0.155 0.000 1.150 250 Y N -1.786 118.542 120.300 0.047 0.000 2.772 250 Y HA 0.778 5.334 4.550 0.011 0.000 0.324 250 Y C -0.025 175.915 175.900 0.066 0.000 1.169 250 Y CA -2.416 55.717 58.100 0.055 0.000 1.198 250 Y CB 0.031 38.524 38.460 0.055 0.000 1.402 250 Y HN -0.351 nan 8.280 nan 0.000 0.577 251 M N 2.309 122.043 119.600 0.224 0.000 2.149 251 M HA 0.405 4.891 4.480 0.011 0.000 0.342 251 M C -0.754 175.689 176.300 0.239 0.000 1.068 251 M CA -0.319 55.080 55.300 0.164 0.000 0.991 251 M CB 1.059 33.801 32.600 0.238 0.000 1.596 251 M HN 0.846 nan 8.290 nan 0.000 0.439 252 T N 3.051 117.693 114.554 0.147 0.000 2.791 252 T HA -0.004 4.352 4.350 0.011 0.000 0.323 252 T C 0.599 175.592 174.700 0.487 0.000 1.082 252 T CA -0.048 62.212 62.100 0.267 0.000 1.084 252 T CB 0.239 69.235 68.868 0.214 0.000 0.992 252 T HN 0.706 nan 8.240 nan 0.000 0.547 253 Y N 1.747 122.318 120.300 0.451 0.000 2.130 253 Y HA -0.091 4.466 4.550 0.011 0.000 0.287 253 Y C 2.710 178.932 175.900 0.537 0.000 1.124 253 Y CA 2.090 60.667 58.100 0.795 0.000 1.118 253 Y CB -1.139 37.790 38.460 0.781 0.000 0.994 253 Y HN 0.747 nan 8.280 nan 0.000 0.497 254 T N -1.071 113.716 114.554 0.387 0.000 3.007 254 T HA -0.040 4.316 4.350 0.011 0.000 0.270 254 T C 2.018 176.817 174.700 0.165 0.000 1.107 254 T CA 0.939 63.155 62.100 0.193 0.000 1.118 254 T CB -0.879 68.200 68.868 0.352 0.000 0.889 254 T HN 0.511 nan 8.240 nan 0.000 0.506 255 G N 0.969 109.902 108.800 0.222 0.000 2.430 255 G HA2 0.190 4.156 3.960 0.011 0.000 0.216 255 G HA3 0.190 4.156 3.960 0.011 0.000 0.216 255 G C 1.670 176.685 174.900 0.193 0.000 1.146 255 G CA 0.539 45.746 45.100 0.179 0.000 0.793 255 G HN 0.600 nan 8.290 nan 0.000 0.537 256 A N 1.743 124.674 122.820 0.184 0.000 1.825 256 A HA 0.040 4.366 4.320 0.011 0.000 0.214 256 A C 2.418 180.059 177.584 0.096 0.000 1.206 256 A CA 1.534 53.649 52.037 0.131 0.000 0.609 256 A CB -0.668 18.363 19.000 0.052 0.000 0.851 256 A HN 0.672 nan 8.150 nan 0.000 0.445 257 I N -1.874 118.640 120.570 -0.092 0.000 2.264 257 I HA -0.195 3.981 4.170 0.011 0.000 0.248 257 I C 2.230 178.360 176.117 0.023 0.000 1.111 257 I CA 2.001 63.227 61.300 -0.123 0.000 1.382 257 I CB -0.291 37.540 38.000 -0.283 0.000 1.060 257 I HN 0.351 nan 8.210 nan 0.000 0.418 258 I N 0.142 120.764 120.570 0.087 0.000 2.454 258 I HA -0.269 3.907 4.170 0.011 0.000 0.254 258 I C 2.254 178.538 176.117 0.278 0.000 1.156 258 I CA 1.501 62.893 61.300 0.153 0.000 1.433 258 I CB -0.039 38.026 38.000 0.108 0.000 1.082 258 I HN 0.414 nan 8.210 nan 0.000 0.432 259 F N 0.265 120.320 119.950 0.176 0.000 2.374 259 F HA -0.059 4.475 4.527 0.012 0.000 0.291 259 F C 2.235 178.166 175.800 0.217 0.000 1.084 259 F CA 0.771 58.946 58.000 0.292 0.000 1.413 259 F CB -0.131 38.989 39.000 0.201 0.000 1.099 259 F HN -0.085 nan 8.300 nan 0.000 0.534 260 M N 0.377 120.123 119.600 0.243 0.000 2.202 260 M HA -0.180 4.307 4.480 0.011 0.000 0.262 260 M C 1.705 178.000 176.300 -0.008 0.000 1.063 260 M CA 1.585 56.943 55.300 0.098 0.000 1.097 260 M CB -0.397 32.217 32.600 0.024 0.000 1.382 260 M HN 0.206 nan 8.290 nan 0.000 0.413 261 I N 0.170 120.712 120.570 -0.046 0.000 2.226 261 I HA -0.280 3.896 4.170 0.011 0.000 0.245 261 I C 2.119 178.158 176.117 -0.130 0.000 1.100 261 I CA 1.464 62.679 61.300 -0.142 0.000 1.374 261 I CB -1.925 35.890 38.000 -0.309 0.000 1.057 261 I HN 0.281 nan 8.210 nan 0.000 0.413 262 Y N 0.466 120.638 120.300 -0.213 0.000 2.298 262 Y HA -0.232 4.324 4.550 0.010 0.000 0.287 262 Y C 2.317 178.179 175.900 -0.063 0.000 1.164 262 Y CA 1.028 58.984 58.100 -0.239 0.000 1.229 262 Y CB -0.423 37.817 38.460 -0.367 0.000 0.977 262 Y HN 0.083 nan 8.280 nan 0.000 0.538 263 L N -2.055 119.249 121.223 0.135 0.000 2.044 263 L HA -0.132 4.214 4.340 0.011 0.000 0.205 263 L C 1.784 178.866 176.870 0.353 0.000 1.075 263 L CA 1.390 56.381 54.840 0.252 0.000 0.747 263 L CB -1.567 40.659 42.059 0.278 0.000 0.903 263 L HN 0.079 nan 8.230 nan 0.000 0.435 264 F N -1.974 117.999 119.950 0.039 0.000 2.722 264 F HA -0.136 4.397 4.527 0.011 0.000 0.298 264 F C 1.652 177.395 175.800 -0.094 0.000 1.175 264 F CA 0.439 58.389 58.000 -0.083 0.000 1.462 264 F CB -0.953 38.020 39.000 -0.045 0.000 1.111 264 F HN 0.101 nan 8.300 nan 0.000 0.592 265 Y N -3.466 116.910 120.300 0.127 0.000 2.430 265 Y HA 0.070 4.627 4.550 0.010 0.000 0.248 265 Y C 1.871 177.907 175.900 0.227 0.000 1.108 265 Y CA -0.183 57.977 58.100 0.100 0.000 1.264 265 Y CB -0.088 38.373 38.460 0.002 0.000 1.172 265 Y HN -0.005 nan 8.280 nan 0.000 0.520 266 F N -0.038 120.034 119.950 0.204 0.000 2.164 266 F HA -0.060 4.474 4.527 0.012 0.000 0.287 266 F C 2.346 178.241 175.800 0.158 0.000 1.086 266 F CA 1.331 59.423 58.000 0.153 0.000 1.249 266 F CB -0.796 38.267 39.000 0.105 0.000 1.059 266 F HN -0.149 nan 8.300 nan 0.000 0.490 267 V N -0.323 119.682 119.914 0.152 0.000 2.490 267 V HA -0.114 4.013 4.120 0.011 0.000 0.250 267 V C 2.369 178.695 176.094 0.387 0.000 1.061 267 V CA 1.528 63.909 62.300 0.135 0.000 1.064 267 V CB -2.069 29.804 31.823 0.084 0.000 0.670 267 V HN 0.334 nan 8.190 nan 0.000 0.461 268 A N 0.467 123.562 122.820 0.458 0.000 1.865 268 A HA -0.136 4.190 4.320 0.011 0.000 0.217 268 A C 2.423 180.207 177.584 0.333 0.000 1.191 268 A CA 2.405 54.824 52.037 0.637 0.000 0.623 268 A CB -1.089 18.148 19.000 0.394 0.000 0.826 268 A HN 0.459 nan 8.150 nan 0.000 0.444 269 V N 0.169 120.195 119.914 0.187 0.000 2.626 269 V HA -0.190 3.937 4.120 0.011 0.000 0.252 269 V C 2.372 178.487 176.094 0.036 0.000 1.067 269 V CA 1.391 63.750 62.300 0.098 0.000 1.081 269 V CB -0.533 31.341 31.823 0.084 0.000 0.686 269 V HN 0.495 nan 8.190 nan 0.000 0.468 270 I N -0.132 120.412 120.570 -0.043 0.000 2.142 270 I HA -0.158 4.018 4.170 0.011 0.000 0.240 270 I C 2.572 178.714 176.117 0.042 0.000 1.078 270 I CA 1.534 62.787 61.300 -0.078 0.000 1.343 270 I CB -1.067 36.847 38.000 -0.144 0.000 1.046 270 I HN 0.420 nan 8.210 nan 0.000 0.405 271 E N 1.198 121.462 120.200 0.108 0.000 2.005 271 E HA -0.205 4.152 4.350 0.011 0.000 0.198 271 E C 2.235 178.912 176.600 0.129 0.000 1.010 271 E CA 2.762 59.207 56.400 0.076 0.000 0.825 271 E CB -0.356 29.357 29.700 0.021 0.000 0.769 271 E HN 0.314 nan 8.360 nan 0.000 0.456 272 V N -0.352 119.690 119.914 0.214 0.000 2.439 272 V HA -0.246 3.881 4.120 0.011 0.000 0.253 272 V C 2.354 178.638 176.094 0.315 0.000 1.074 272 V CA 2.493 64.942 62.300 0.249 0.000 1.076 272 V CB -1.505 30.446 31.823 0.214 0.000 0.664 272 V HN 0.137 nan 8.190 nan 0.000 0.461 273 T N -0.395 114.320 114.554 0.269 0.000 2.857 273 T HA -0.026 4.331 4.350 0.011 0.000 0.266 273 T C 1.909 176.697 174.700 0.146 0.000 1.048 273 T CA 1.623 63.887 62.100 0.273 0.000 1.139 273 T CB 0.026 69.002 68.868 0.180 0.000 0.874 273 T HN 0.342 nan 8.240 nan 0.000 0.455 274 V N 1.609 121.589 119.914 0.110 0.000 2.719 274 V HA -0.017 4.110 4.120 0.011 0.000 0.252 274 V C 2.402 178.541 176.094 0.076 0.000 1.065 274 V CA 1.114 63.466 62.300 0.088 0.000 1.086 274 V CB -0.353 31.496 31.823 0.042 0.000 0.700 274 V HN 0.480 nan 8.190 nan 0.000 0.467 275 Q N -0.979 118.868 119.800 0.078 0.000 2.615 275 Q HA -0.240 4.106 4.340 0.011 0.000 0.220 275 Q C 1.467 177.523 176.000 0.094 0.000 0.981 275 Q CA 1.711 57.550 55.803 0.060 0.000 0.939 275 Q CB -0.017 28.753 28.738 0.053 0.000 0.982 275 Q HN 0.882 nan 8.270 nan 0.000 0.550 276 H N -2.016 117.027 119.070 -0.045 0.000 2.089 276 H HA 0.018 4.579 4.556 0.007 0.000 0.206 276 H C 0.310 175.587 175.328 -0.084 0.000 0.872 276 H CA -0.044 55.935 56.048 -0.115 0.000 0.979 276 H CB -0.151 29.427 29.762 -0.306 0.000 1.266 276 H HN 0.218 nan 8.280 nan 0.000 0.389 277 Y N 0.712 120.982 120.300 -0.049 0.000 2.663 277 Y HA 0.085 4.642 4.550 0.010 0.000 0.342 277 Y C 0.607 176.455 175.900 -0.086 0.000 1.224 277 Y CA 0.636 58.688 58.100 -0.079 0.000 1.268 277 Y CB -0.032 38.408 38.460 -0.033 0.000 1.070 277 Y HN 0.348 nan 8.280 nan 0.000 0.491 278 L N -1.056 120.084 121.223 -0.137 0.000 3.699 278 L HA 0.226 4.572 4.340 0.011 0.000 0.344 278 L C 1.185 177.958 176.870 -0.161 0.000 1.196 278 L CA 0.204 54.957 54.840 -0.146 0.000 1.202 278 L CB 0.218 42.242 42.059 -0.057 0.000 1.592 278 L HN -0.090 nan 8.230 nan 0.000 0.631 279 K N -1.028 119.254 120.400 -0.196 0.000 2.373 279 K HA 0.170 4.497 4.320 0.011 0.000 0.200 279 K C 1.390 177.838 176.600 -0.254 0.000 1.054 279 K CA 0.954 57.126 56.287 -0.191 0.000 1.065 279 K CB 0.828 33.242 32.500 -0.144 0.000 0.886 279 K HN 0.258 nan 8.250 nan 0.000 0.546 280 V N -1.473 118.238 119.914 -0.339 0.000 2.795 280 V HA 0.145 4.271 4.120 0.011 0.000 0.243 280 V C 0.404 176.334 176.094 -0.273 0.000 1.069 280 V CA 0.007 62.123 62.300 -0.306 0.000 1.089 280 V CB -0.061 31.558 31.823 -0.340 0.000 0.756 280 V HN -0.012 nan 8.190 nan 0.000 0.471 281 E N 2.189 122.183 120.200 -0.344 0.000 2.406 281 E HA 0.138 4.495 4.350 0.011 0.000 0.258 281 E C 0.146 176.622 176.600 -0.207 0.000 1.043 281 E CA 0.261 56.477 56.400 -0.308 0.000 0.929 281 E CB 1.166 30.638 29.700 -0.379 0.000 0.969 281 E HN 0.367 nan 8.360 nan 0.000 0.462 282 S N 3.193 118.798 115.700 -0.159 0.000 4.053 282 S HA -0.047 4.429 4.470 0.011 0.000 0.184 282 S C 0.693 175.229 174.600 -0.106 0.000 1.324 282 S CA 0.324 58.452 58.200 -0.121 0.000 0.956 282 S CB -0.332 62.811 63.200 -0.095 0.000 1.503 282 S HN 0.375 nan 8.310 nan 0.000 0.440 283 Q N 1.047 120.777 119.800 -0.116 0.000 2.144 283 Q HA 0.230 4.576 4.340 0.011 0.000 0.305 283 Q C -2.141 173.804 176.000 -0.092 0.000 0.876 283 Q CA -1.317 54.427 55.803 -0.098 0.000 1.130 283 Q CB 0.464 29.140 28.738 -0.104 0.000 1.267 283 Q HN 0.257 nan 8.270 nan 0.000 0.433 284 P HA -0.130 nan 4.420 nan 0.000 0.229 284 P C 0.847 178.103 177.300 -0.073 0.000 1.150 284 P CA 1.141 64.193 63.100 -0.080 0.000 0.765 284 P CB 0.111 31.768 31.700 -0.071 0.000 0.783 285 A N 0.083 122.861 122.820 -0.070 0.000 1.869 285 A HA -0.286 4.040 4.320 0.011 0.000 0.218 285 A C 2.394 179.933 177.584 -0.074 0.000 1.203 285 A CA 2.208 54.205 52.037 -0.067 0.000 0.638 285 A CB -1.040 17.923 19.000 -0.062 0.000 0.831 285 A HN 0.053 nan 8.150 nan 0.000 0.450 286 R N -0.728 119.727 120.500 -0.076 0.000 2.057 286 R HA 0.138 4.485 4.340 0.011 0.000 0.229 286 R C 2.388 178.633 176.300 -0.091 0.000 1.136 286 R CA 1.578 57.630 56.100 -0.081 0.000 0.952 286 R CB -1.007 29.249 30.300 -0.073 0.000 0.848 286 R HN 0.465 nan 8.270 nan 0.000 0.430 287 A N 0.639 123.407 122.820 -0.086 0.000 1.877 287 A HA -0.256 4.070 4.320 0.011 0.000 0.218 287 A C 2.148 179.669 177.584 -0.106 0.000 1.301 287 A CA 2.480 54.466 52.037 -0.084 0.000 0.699 287 A CB -1.563 17.395 19.000 -0.069 0.000 0.844 287 A HN 0.470 nan 8.150 nan 0.000 0.464 288 A N -1.320 121.441 122.820 -0.099 0.000 2.264 288 A HA 0.178 4.504 4.320 0.011 0.000 0.207 288 A C 2.079 179.577 177.584 -0.144 0.000 1.196 288 A CA 1.633 53.599 52.037 -0.119 0.000 0.778 288 A CB -0.671 18.274 19.000 -0.093 0.000 0.779 288 A HN 0.566 nan 8.150 nan 0.000 0.483 289 S N -0.536 115.081 115.700 -0.138 0.000 2.355 289 S HA 0.015 4.491 4.470 0.011 0.000 0.216 289 S C 1.842 176.325 174.600 -0.196 0.000 1.037 289 S CA 0.827 58.938 58.200 -0.148 0.000 0.955 289 S CB -0.326 62.803 63.200 -0.118 0.000 0.877 289 S HN 0.525 nan 8.310 nan 0.000 0.488 290 I N 1.477 121.931 120.570 -0.194 0.000 2.091 290 I HA -0.234 3.943 4.170 0.011 0.000 0.239 290 I C 2.497 178.391 176.117 -0.371 0.000 1.061 290 I CA 1.777 62.926 61.300 -0.253 0.000 1.317 290 I CB -0.774 37.102 38.000 -0.207 0.000 1.031 290 I HN 0.368 nan 8.210 nan 0.000 0.401 291 T N 0.305 114.659 114.554 -0.332 0.000 2.665 291 T HA -0.255 4.101 4.350 0.011 0.000 0.268 291 T C 2.073 176.447 174.700 -0.542 0.000 1.035 291 T CA 1.165 63.014 62.100 -0.419 0.000 1.151 291 T CB -0.353 68.375 68.868 -0.233 0.000 0.862 291 T HN 0.179 nan 8.240 nan 0.000 0.438 292 R N 1.228 121.479 120.500 -0.415 0.000 2.103 292 R HA -0.027 4.319 4.340 0.011 0.000 0.242 292 R C 2.605 178.628 176.300 -0.461 0.000 1.142 292 R CA 1.873 57.719 56.100 -0.423 0.000 0.960 292 R CB -1.100 29.031 30.300 -0.280 0.000 0.858 292 R HN 0.499 nan 8.270 nan 0.000 0.439 293 A N -0.361 122.202 122.820 -0.428 0.000 1.872 293 A HA -0.078 4.249 4.320 0.011 0.000 0.214 293 A C 2.352 179.608 177.584 -0.547 0.000 1.187 293 A CA 1.643 53.442 52.037 -0.396 0.000 0.614 293 A CB -0.576 18.235 19.000 -0.314 0.000 0.826 293 A HN 0.351 nan 8.150 nan 0.000 0.442 294 S N 0.091 115.292 115.700 -0.832 0.000 2.392 294 S HA -0.230 4.246 4.470 0.011 0.000 0.232 294 S C 1.835 175.801 174.600 -1.057 0.000 1.041 294 S CA 1.633 59.042 58.200 -1.319 0.000 1.026 294 S CB -0.429 61.375 63.200 -2.327 0.000 0.845 294 S HN 0.618 nan 8.310 nan 0.000 0.465 295 R N 0.071 120.041 120.500 -0.885 0.000 2.371 295 R HA -0.014 4.332 4.340 0.011 0.000 0.226 295 R C 1.184 177.350 176.300 -0.223 0.000 1.132 295 R CA 0.726 56.513 56.100 -0.522 0.000 1.027 295 R CB -0.201 29.512 30.300 -0.978 0.000 0.848 295 R HN 0.370 nan 8.270 nan 0.000 0.479 296 I N -1.378 119.025 120.570 -0.278 0.000 3.650 296 I HA 0.096 4.272 4.170 0.011 0.000 0.261 296 I C 2.224 178.277 176.117 -0.106 0.000 1.154 296 I CA 0.626 61.841 61.300 -0.143 0.000 1.418 296 I CB -1.256 36.671 38.000 -0.122 0.000 1.539 296 I HN 0.011 nan 8.210 nan 0.000 0.449 297 A N 1.492 124.226 122.820 -0.145 0.000 1.896 297 A HA -0.262 4.065 4.320 0.011 0.000 0.220 297 A C 2.307 179.987 177.584 0.160 0.000 1.206 297 A CA 1.896 53.923 52.037 -0.017 0.000 0.647 297 A CB -1.267 17.695 19.000 -0.063 0.000 0.828 297 A HN 0.346 nan 8.150 nan 0.000 0.455 298 F N 0.051 119.861 119.950 -0.233 0.000 1.997 298 F HA -0.161 4.373 4.527 0.012 0.000 0.296 298 F C -0.034 175.688 175.800 -0.130 0.000 1.160 298 F CA 1.559 59.401 58.000 -0.263 0.000 1.176 298 F CB -1.333 37.397 39.000 -0.450 0.000 0.964 298 F HN 0.186 nan 8.300 nan 0.000 0.484 299 P HA -0.141 nan 4.420 nan 0.000 0.218 299 P C 1.613 179.091 177.300 0.297 0.000 1.148 299 P CA 1.187 64.339 63.100 0.086 0.000 0.822 299 P CB -0.065 31.600 31.700 -0.059 0.000 0.784 300 V N -0.342 119.682 119.914 0.185 0.000 2.229 300 V HA -0.205 3.921 4.120 0.011 0.000 0.243 300 V C 2.455 178.702 176.094 0.255 0.000 1.042 300 V CA 1.877 64.285 62.300 0.181 0.000 1.000 300 V CB -1.361 30.521 31.823 0.098 0.000 0.637 300 V HN -0.072 nan 8.190 nan 0.000 0.446 301 V N -0.266 119.813 119.914 0.274 0.000 2.439 301 V HA -0.322 3.804 4.120 0.011 0.000 0.253 301 V C 2.073 178.476 176.094 0.515 0.000 1.074 301 V CA 2.545 65.036 62.300 0.320 0.000 1.076 301 V CB -0.904 31.069 31.823 0.250 0.000 0.664 301 V HN 0.542 nan 8.190 nan 0.000 0.461 302 F N 0.668 120.959 119.950 0.568 0.000 2.009 302 F HA -0.174 4.360 4.527 0.012 0.000 0.293 302 F C 2.221 178.113 175.800 0.153 0.000 1.156 302 F CA 2.097 60.294 58.000 0.329 0.000 1.168 302 F CB -0.618 38.651 39.000 0.448 0.000 0.981 302 F HN 0.085 nan 8.300 nan 0.000 0.475 303 L N -0.041 121.385 121.223 0.339 0.000 2.270 303 L HA -0.220 4.127 4.340 0.011 0.000 0.217 303 L C 2.014 178.901 176.870 0.028 0.000 1.107 303 L CA 1.395 56.316 54.840 0.136 0.000 0.772 303 L CB -0.495 41.711 42.059 0.245 0.000 0.902 303 L HN 0.427 nan 8.230 nan 0.000 0.439 304 L N -0.157 121.112 121.223 0.077 0.000 2.068 304 L HA 0.020 4.367 4.340 0.011 0.000 0.204 304 L C 2.576 179.446 176.870 -0.000 0.000 1.076 304 L CA 1.740 56.608 54.840 0.047 0.000 0.753 304 L CB -0.539 41.572 42.059 0.086 0.000 0.910 304 L HN 0.264 nan 8.230 nan 0.000 0.439 305 A N -1.213 121.604 122.820 -0.005 0.000 2.168 305 A HA -0.123 4.203 4.320 0.011 0.000 0.215 305 A C 1.909 179.390 177.584 -0.171 0.000 1.152 305 A CA 1.429 53.437 52.037 -0.048 0.000 0.716 305 A CB -0.670 18.345 19.000 0.026 0.000 0.794 305 A HN 0.528 nan 8.150 nan 0.000 0.465 306 N N -0.551 117.983 118.700 -0.277 0.000 2.376 306 N HA 0.107 4.853 4.740 0.011 0.000 0.177 306 N C 1.378 176.810 175.510 -0.129 0.000 1.024 306 N CA 0.703 53.572 53.050 -0.301 0.000 0.893 306 N CB -0.168 38.047 38.487 -0.452 0.000 0.980 306 N HN 0.486 nan 8.380 nan 0.000 0.439 307 I N 0.104 120.628 120.570 -0.077 0.000 2.333 307 I HA -0.154 4.022 4.170 0.011 0.000 0.246 307 I C 1.366 177.501 176.117 0.030 0.000 1.106 307 I CA 0.498 61.789 61.300 -0.016 0.000 1.411 307 I CB -0.009 37.981 38.000 -0.017 0.000 1.082 307 I HN 0.099 nan 8.210 nan 0.000 0.420 308 I N 0.004 120.573 120.570 -0.002 0.000 2.179 308 I HA -0.260 3.916 4.170 0.011 0.000 0.242 308 I C 2.440 178.595 176.117 0.063 0.000 1.088 308 I CA 1.614 62.931 61.300 0.028 0.000 1.357 308 I CB -1.211 36.790 38.000 0.002 0.000 1.051 308 I HN 0.196 nan 8.210 nan 0.000 0.409 309 L N 1.029 122.236 121.223 -0.025 0.000 1.988 309 L HA -0.065 4.281 4.340 0.011 0.000 0.207 309 L C 2.653 179.508 176.870 -0.024 0.000 1.071 309 L CA 2.187 56.967 54.840 -0.100 0.000 0.744 309 L CB -1.066 40.885 42.059 -0.180 0.000 0.893 309 L HN 0.213 nan 8.230 nan 0.000 0.433 310 A N -0.876 121.978 122.820 0.057 0.000 1.903 310 A HA -0.350 3.977 4.320 0.011 0.000 0.219 310 A C 2.341 179.967 177.584 0.070 0.000 1.191 310 A CA 2.336 54.413 52.037 0.066 0.000 0.638 310 A CB -1.378 17.572 19.000 -0.083 0.000 0.823 310 A HN 0.553 nan 8.150 nan 0.000 0.451 311 F N -0.069 119.878 119.950 -0.004 0.000 2.134 311 F HA -0.146 4.388 4.527 0.011 0.000 0.299 311 F C 1.771 177.660 175.800 0.148 0.000 1.097 311 F CA 1.749 59.785 58.000 0.061 0.000 1.264 311 F CB -0.261 38.758 39.000 0.032 0.000 1.001 311 F HN 0.186 nan 8.300 nan 0.000 0.479 312 L N -0.626 120.695 121.223 0.164 0.000 2.187 312 L HA -0.190 4.156 4.340 0.011 0.000 0.213 312 L C 1.688 178.714 176.870 0.261 0.000 1.100 312 L CA 1.649 56.551 54.840 0.104 0.000 0.765 312 L CB -0.932 41.148 42.059 0.035 0.000 0.904 312 L HN 0.143 nan 8.230 nan 0.000 0.437 313 F N -2.300 117.765 119.950 0.190 0.000 2.289 313 F HA 0.083 4.616 4.527 0.011 0.000 0.280 313 F C 2.138 178.074 175.800 0.227 0.000 1.045 313 F CA 0.486 58.655 58.000 0.282 0.000 1.236 313 F CB -1.196 38.098 39.000 0.490 0.000 1.116 313 F HN -0.083 nan 8.300 nan 0.000 0.550 314 F N 0.556 120.529 119.950 0.038 0.000 2.098 314 F HA 0.101 4.634 4.527 0.011 0.000 0.294 314 F C 2.718 178.420 175.800 -0.162 0.000 1.107 314 F CA 1.090 59.025 58.000 -0.107 0.000 1.234 314 F CB -1.713 37.176 39.000 -0.185 0.000 1.002 314 F HN -0.008 nan 8.300 nan 0.000 0.472 315 G N -1.475 107.282 108.800 -0.071 0.000 2.498 315 G HA2 -0.159 3.807 3.960 0.011 0.000 0.219 315 G HA3 -0.159 3.807 3.960 0.011 0.000 0.219 315 G C 0.312 174.982 174.900 -0.383 0.000 1.119 315 G CA 0.409 45.321 45.100 -0.314 0.000 0.766 315 G HN 0.231 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.671 119.950 -0.465 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.838 58.000 -0.269 0.000 1.383 316 F CB 0.000 38.850 39.000 -0.250 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574