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 2xq6_1_A 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 0.000 177.183 177.300 -0.196 0.000 1.155 7 P CA 0.000 63.142 63.100 0.070 0.000 0.800 7 P CB 0.000 31.762 31.700 0.103 0.000 0.726 8 P HA 0.180 nan 4.420 nan 0.000 0.271 8 P C -2.325 174.462 177.300 -0.855 0.000 1.218 8 P CA -1.248 61.007 63.100 -1.410 0.000 0.780 8 P CB -0.256 30.911 31.700 -0.889 0.000 0.901 9 P HA 0.151 nan 4.420 nan 0.000 0.269 9 P C 0.252 177.380 177.300 -0.287 0.000 1.263 9 P CA 0.048 62.901 63.100 -0.412 0.000 0.813 9 P CB -0.067 31.469 31.700 -0.273 0.000 0.868 10 I N 2.585 123.039 120.570 -0.194 0.000 2.907 10 I HA 0.007 4.184 4.170 0.011 0.000 0.285 10 I C 1.249 177.306 176.117 -0.100 0.000 1.189 10 I CA 0.284 61.502 61.300 -0.136 0.000 1.376 10 I CB -0.339 37.605 38.000 -0.094 0.000 1.420 10 I HN 0.359 nan 8.210 nan 0.000 0.544 11 A N 5.747 128.506 122.820 -0.100 0.000 2.452 11 A HA 0.532 4.859 4.320 0.011 0.000 0.285 11 A C 0.449 178.003 177.584 -0.050 0.000 1.209 11 A CA -0.501 51.495 52.037 -0.069 0.000 0.940 11 A CB 0.790 19.745 19.000 -0.074 0.000 1.440 11 A HN 0.679 nan 8.150 nan 0.000 0.480 12 D N -1.270 119.109 120.400 -0.036 0.000 2.489 12 D HA 0.212 4.858 4.640 0.011 0.000 0.231 12 D C -0.236 176.048 176.300 -0.027 0.000 1.114 12 D CA 0.413 54.396 54.000 -0.029 0.000 0.842 12 D CB 0.857 41.644 40.800 -0.021 0.000 1.133 12 D HN 0.433 nan 8.370 nan 0.000 0.506 13 E N 0.018 120.202 120.200 -0.027 0.000 2.460 13 E HA 0.375 4.732 4.350 0.011 0.000 0.277 13 E C -2.654 173.930 176.600 -0.027 0.000 1.010 13 E CA -1.911 54.475 56.400 -0.024 0.000 0.838 13 E CB 0.714 30.404 29.700 -0.016 0.000 1.448 13 E HN -0.290 nan 8.360 nan 0.000 0.462 14 P HA 0.018 nan 4.420 nan 0.000 0.256 14 P C -0.242 177.051 177.300 -0.010 0.000 1.189 14 P CA -0.034 63.053 63.100 -0.022 0.000 0.808 14 P CB -0.204 31.486 31.700 -0.017 0.000 0.793 15 L N 4.381 125.594 121.223 -0.017 0.000 2.534 15 L HA 0.109 4.455 4.340 0.011 0.000 0.271 15 L C 0.180 177.074 176.870 0.040 0.000 1.178 15 L CA 0.877 55.724 54.840 0.011 0.000 0.907 15 L CB -0.149 41.901 42.059 -0.015 0.000 1.164 15 L HN 0.192 nan 8.230 nan 0.000 0.482 16 T N 4.912 119.505 114.554 0.066 0.000 2.851 16 T HA 0.391 4.748 4.350 0.011 0.000 0.298 16 T C -0.319 174.465 174.700 0.140 0.000 0.977 16 T CA -0.236 61.912 62.100 0.079 0.000 1.126 16 T CB 0.619 69.527 68.868 0.067 0.000 0.916 16 T HN 0.457 nan 8.240 nan 0.000 0.529 17 V N 5.905 125.894 119.914 0.124 0.000 2.417 17 V HA 0.367 4.493 4.120 0.011 0.000 0.291 17 V C 0.065 176.253 176.094 0.157 0.000 1.024 17 V CA -1.045 61.364 62.300 0.182 0.000 0.861 17 V CB 1.722 33.603 31.823 0.097 0.000 0.985 17 V HN 0.781 nan 8.190 nan 0.000 0.436 18 N N 3.372 122.190 118.700 0.196 0.000 2.457 18 N HA 0.338 5.085 4.740 0.011 0.000 0.250 18 N C 0.178 175.788 175.510 0.167 0.000 0.982 18 N CA -0.153 52.989 53.050 0.152 0.000 0.941 18 N CB 1.996 40.558 38.487 0.126 0.000 1.120 18 N HN 0.847 nan 8.380 nan 0.000 0.505 19 T N -0.957 113.693 114.554 0.161 0.000 2.884 19 T HA 0.839 5.195 4.350 0.011 0.000 0.277 19 T C 0.509 175.341 174.700 0.220 0.000 0.976 19 T CA -0.859 61.355 62.100 0.191 0.000 0.956 19 T CB 1.870 70.859 68.868 0.202 0.000 1.113 19 T HN 0.444 nan 8.240 nan 0.000 0.554 20 G N -0.157 108.777 108.800 0.223 0.000 2.318 20 G HA2 0.462 4.428 3.960 0.011 0.000 0.306 20 G HA3 0.462 4.428 3.960 0.011 0.000 0.306 20 G C -1.593 173.392 174.900 0.142 0.000 1.696 20 G CA -0.963 44.266 45.100 0.214 0.000 0.905 20 G HN 0.862 nan 8.290 nan 0.000 0.700 21 I N 1.893 122.497 120.570 0.057 0.000 2.410 21 I HA 0.271 4.447 4.170 0.011 0.000 0.286 21 I C -1.088 175.208 176.117 0.298 0.000 1.009 21 I CA -0.854 60.531 61.300 0.141 0.000 1.111 21 I CB 2.182 40.133 38.000 -0.081 0.000 1.262 21 I HN 0.585 nan 8.210 nan 0.000 0.443 22 Y N 7.516 127.981 120.300 0.275 0.000 2.880 22 Y HA 0.406 4.962 4.550 0.011 0.000 0.329 22 Y C 0.141 176.105 175.900 0.106 0.000 1.156 22 Y CA -0.597 57.638 58.100 0.225 0.000 1.348 22 Y CB 0.373 39.007 38.460 0.289 0.000 1.280 22 Y HN 0.397 nan 8.280 nan 0.000 0.516 23 L N 6.723 127.945 121.223 -0.003 0.000 2.771 23 L HA -0.184 4.163 4.340 0.011 0.000 0.278 23 L C 1.005 177.756 176.870 -0.199 0.000 1.175 23 L CA 0.715 55.498 54.840 -0.095 0.000 0.973 23 L CB 0.098 42.099 42.059 -0.097 0.000 1.286 23 L HN 0.749 nan 8.230 nan 0.000 0.481 24 I N 0.983 121.460 120.570 -0.154 0.000 2.429 24 I HA 0.036 4.213 4.170 0.011 0.000 0.247 24 I C 0.964 177.042 176.117 -0.064 0.000 1.099 24 I CA 0.887 62.115 61.300 -0.120 0.000 1.422 24 I CB 0.148 38.019 38.000 -0.215 0.000 1.112 24 I HN 0.562 nan 8.210 nan 0.000 0.430 25 E N -0.210 119.972 120.200 -0.030 0.000 2.288 25 E HA 0.429 4.785 4.350 0.011 0.000 0.268 25 E C -1.669 175.042 176.600 0.186 0.000 0.885 25 E CA -0.459 55.997 56.400 0.093 0.000 0.767 25 E CB 2.743 32.494 29.700 0.086 0.000 1.220 25 E HN -0.009 nan 8.360 nan 0.000 0.427 26 C N 2.971 122.425 119.300 0.257 0.000 2.547 26 C HA 0.806 5.272 4.460 0.011 0.000 0.313 26 C C -1.399 173.785 174.990 0.324 0.000 1.191 26 C CA -0.541 58.594 59.018 0.195 0.000 1.474 26 C CB -0.124 27.635 27.740 0.031 0.000 2.081 26 C HN 0.741 nan 8.230 nan 0.000 0.476 27 Y N -0.068 120.240 120.300 0.013 0.000 2.677 27 Y HA 0.596 5.152 4.550 0.011 0.000 0.334 27 Y C 0.230 176.122 175.900 -0.014 0.000 1.196 27 Y CA -0.836 57.239 58.100 -0.041 0.000 1.059 27 Y CB 0.479 38.912 38.460 -0.045 0.000 1.315 27 Y HN 0.474 nan 8.280 nan 0.000 0.455 28 S N 0.971 116.723 115.700 0.087 0.000 3.524 28 S HA -0.222 4.255 4.470 0.011 0.000 0.377 28 S C -0.461 174.147 174.600 0.014 0.000 0.949 28 S CA 0.613 58.844 58.200 0.051 0.000 1.264 28 S CB -1.074 62.183 63.200 0.095 0.000 0.918 28 S HN 0.720 nan 8.310 nan 0.000 0.517 29 L N 1.980 123.205 121.223 0.005 0.000 2.433 29 L HA 0.220 4.567 4.340 0.011 0.000 0.275 29 L C 0.265 177.191 176.870 0.094 0.000 1.128 29 L CA 0.087 54.919 54.840 -0.012 0.000 0.875 29 L CB 0.485 42.377 42.059 -0.278 0.000 1.171 29 L HN 0.180 nan 8.230 nan 0.000 0.463 30 D N 3.695 124.155 120.400 0.100 0.000 2.493 30 D HA 0.097 4.743 4.640 0.011 0.000 0.235 30 D C 0.653 177.059 176.300 0.176 0.000 1.117 30 D CA -0.290 53.784 54.000 0.124 0.000 0.930 30 D CB 1.030 41.878 40.800 0.081 0.000 1.010 30 D HN 0.618 nan 8.370 nan 0.000 0.514 31 D N 1.628 122.187 120.400 0.265 0.000 2.157 31 D HA -0.218 4.429 4.640 0.011 0.000 0.191 31 D C 1.836 178.291 176.300 0.260 0.000 1.004 31 D CA 1.206 55.451 54.000 0.407 0.000 0.854 31 D CB 0.455 41.516 40.800 0.435 0.000 0.936 31 D HN 0.262 nan 8.370 nan 0.000 0.446 32 K N 0.038 120.494 120.400 0.093 0.000 2.002 32 K HA -0.017 4.310 4.320 0.011 0.000 0.209 32 K C 2.051 178.686 176.600 0.059 0.000 1.048 32 K CA 1.221 57.516 56.287 0.014 0.000 0.930 32 K CB -0.281 32.209 32.500 -0.017 0.000 0.714 32 K HN 0.159 nan 8.250 nan 0.000 0.438 33 A N 0.781 123.645 122.820 0.074 0.000 2.123 33 A HA -0.055 4.272 4.320 0.011 0.000 0.214 33 A C -0.052 177.589 177.584 0.096 0.000 1.152 33 A CA 0.501 52.578 52.037 0.067 0.000 0.728 33 A CB -0.083 18.945 19.000 0.047 0.000 0.814 33 A HN 0.463 nan 8.150 nan 0.000 0.464 34 E N 0.279 120.564 120.200 0.141 0.000 2.257 34 E HA -0.156 4.200 4.350 0.011 0.000 0.217 34 E C -0.070 176.602 176.600 0.119 0.000 1.248 34 E CA 0.632 57.124 56.400 0.153 0.000 0.691 34 E CB -2.578 27.222 29.700 0.167 0.000 1.185 34 E HN 0.815 nan 8.360 nan 0.000 0.377 35 T N -1.795 112.827 114.554 0.114 0.000 2.841 35 T HA 0.828 5.184 4.350 0.011 0.000 0.296 35 T C -0.649 174.152 174.700 0.169 0.000 1.166 35 T CA -0.899 61.263 62.100 0.104 0.000 1.007 35 T CB 2.178 71.056 68.868 0.018 0.000 1.253 35 T HN 0.428 nan 8.240 nan 0.000 0.511 36 F N -1.368 118.498 119.950 -0.140 0.000 2.654 36 F HA 0.841 5.375 4.527 0.011 0.000 0.308 36 F C -1.347 174.281 175.800 -0.286 0.000 1.108 36 F CA -1.381 56.485 58.000 -0.223 0.000 0.957 36 F CB 1.312 40.146 39.000 -0.276 0.000 1.309 36 F HN 0.698 nan 8.300 nan 0.000 0.446 37 K N 1.679 121.771 120.400 -0.513 0.000 2.110 37 K HA 0.776 5.103 4.320 0.011 0.000 0.263 37 K C -1.516 174.551 176.600 -0.889 0.000 0.975 37 K CA -1.198 54.615 56.287 -0.789 0.000 0.895 37 K CB 2.328 34.296 32.500 -0.886 0.000 1.060 37 K HN 0.646 nan 8.250 nan 0.000 0.448 38 V N 2.416 121.962 119.914 -0.613 0.000 2.733 38 V HA 0.350 4.476 4.120 0.011 0.000 0.306 38 V C -1.739 174.222 176.094 -0.222 0.000 1.084 38 V CA -0.719 61.390 62.300 -0.318 0.000 0.905 38 V CB 1.997 33.727 31.823 -0.155 0.000 1.010 38 V HN 0.809 nan 8.190 nan 0.000 0.424 39 N N 4.567 123.218 118.700 -0.081 0.000 2.400 39 N HA 0.896 5.643 4.740 0.011 0.000 0.288 39 N C -0.680 174.603 175.510 -0.378 0.000 1.024 39 N CA 0.413 53.327 53.050 -0.227 0.000 0.894 39 N CB 1.973 40.438 38.487 -0.037 0.000 1.173 39 N HN 1.160 nan 8.380 nan 0.000 0.487 40 A N 2.009 124.419 122.820 -0.683 0.000 2.601 40 A HA 0.569 4.895 4.320 0.011 0.000 0.291 40 A C -1.585 175.805 177.584 -0.324 0.000 1.075 40 A CA -0.621 51.121 52.037 -0.492 0.000 0.671 40 A CB 0.434 19.239 19.000 -0.326 0.000 1.277 40 A HN 0.391 nan 8.150 nan 0.000 0.417 41 F N -0.117 119.882 119.950 0.081 0.000 2.382 41 F HA 0.620 5.153 4.527 0.011 0.000 0.331 41 F C 0.194 176.215 175.800 0.369 0.000 1.121 41 F CA -0.770 57.344 58.000 0.190 0.000 1.183 41 F CB 1.595 40.705 39.000 0.183 0.000 1.207 41 F HN 0.370 nan 8.300 nan 0.000 0.555 42 L N 2.408 123.986 121.223 0.591 0.000 2.415 42 L HA 0.452 4.799 4.340 0.011 0.000 0.268 42 L C -0.855 176.199 176.870 0.307 0.000 0.984 42 L CA -0.265 54.850 54.840 0.458 0.000 0.853 42 L CB 0.989 43.334 42.059 0.477 0.000 1.215 42 L HN 0.426 nan 8.230 nan 0.000 0.419 43 S N 6.175 122.023 115.700 0.246 0.000 2.438 43 S HA 0.760 5.236 4.470 0.011 0.000 0.293 43 S C -0.259 174.492 174.600 0.251 0.000 1.141 43 S CA -0.516 57.798 58.200 0.191 0.000 1.080 43 S CB 0.699 63.974 63.200 0.125 0.000 0.978 43 S HN 0.539 nan 8.310 nan 0.000 0.479 44 L N 2.356 123.791 121.223 0.353 0.000 2.303 44 L HA 0.854 5.200 4.340 0.011 0.000 0.266 44 L C -0.035 177.029 176.870 0.323 0.000 1.011 44 L CA -0.630 54.420 54.840 0.351 0.000 0.818 44 L CB 2.098 44.381 42.059 0.373 0.000 1.326 44 L HN 0.799 nan 8.230 nan 0.000 0.435 45 S N -0.233 115.680 115.700 0.355 0.000 2.558 45 S HA 0.725 5.201 4.470 0.011 0.000 0.277 45 S C -1.861 172.967 174.600 0.380 0.000 1.143 45 S CA -0.901 57.423 58.200 0.207 0.000 0.865 45 S CB 1.307 64.534 63.200 0.046 0.000 1.102 45 S HN 0.791 nan 8.310 nan 0.000 0.454 46 W N 0.889 122.225 121.300 0.060 0.000 3.153 46 W HA 0.671 5.337 4.660 0.011 0.000 0.316 46 W C -1.760 174.785 176.519 0.043 0.000 1.255 46 W CA -0.976 56.407 57.345 0.063 0.000 1.192 46 W CB 0.648 30.176 29.460 0.113 0.000 1.400 46 W HN 0.891 nan 8.180 nan 0.000 0.568 47 K N 1.822 122.349 120.400 0.211 0.000 2.267 47 K HA 0.294 4.620 4.320 0.011 0.000 0.282 47 K C -0.827 175.881 176.600 0.180 0.000 1.078 47 K CA -0.283 56.052 56.287 0.081 0.000 0.903 47 K CB 1.502 34.029 32.500 0.045 0.000 1.111 47 K HN 0.442 nan 8.250 nan 0.000 0.475 48 D N 4.778 125.231 120.400 0.089 0.000 2.683 48 D HA 0.081 4.727 4.640 0.011 0.000 0.309 48 D C 1.035 177.346 176.300 0.017 0.000 1.238 48 D CA -0.637 53.444 54.000 0.136 0.000 0.936 48 D CB 0.439 41.388 40.800 0.248 0.000 1.001 48 D HN 0.706 nan 8.370 nan 0.000 0.505 49 R N 0.599 121.102 120.500 0.004 0.000 2.294 49 R HA -0.182 4.165 4.340 0.011 0.000 0.250 49 R C 1.645 177.938 176.300 -0.011 0.000 1.181 49 R CA 0.665 56.757 56.100 -0.013 0.000 1.016 49 R CB -0.356 29.940 30.300 -0.007 0.000 0.869 49 R HN 0.153 nan 8.270 nan 0.000 0.476 50 R N 1.658 122.154 120.500 -0.007 0.000 2.237 50 R HA -0.006 4.340 4.340 0.011 0.000 0.219 50 R C 1.353 177.654 176.300 0.002 0.000 1.080 50 R CA 1.020 57.117 56.100 -0.004 0.000 0.995 50 R CB 0.012 30.305 30.300 -0.012 0.000 0.875 50 R HN 0.500 nan 8.270 nan 0.000 0.462 51 L N -3.154 118.058 121.223 -0.019 0.000 3.288 51 L HA 0.598 4.945 4.340 0.011 0.000 0.293 51 L C -0.128 176.706 176.870 -0.061 0.000 1.294 51 L CA -0.800 54.031 54.840 -0.015 0.000 1.006 51 L CB 0.847 42.864 42.059 -0.070 0.000 1.407 51 L HN -0.185 nan 8.230 nan 0.000 0.592 52 A N 1.428 124.222 122.820 -0.044 0.000 2.483 52 A HA 0.449 4.776 4.320 0.011 0.000 0.238 52 A C 0.073 177.747 177.584 0.151 0.000 1.070 52 A CA 0.242 52.255 52.037 -0.039 0.000 0.770 52 A CB 0.019 19.021 19.000 0.003 0.000 1.008 52 A HN 0.656 nan 8.150 nan 0.000 0.497 53 F N 0.168 120.139 119.950 0.035 0.000 2.470 53 F HA 0.344 4.877 4.527 0.011 0.000 0.383 53 F C -0.383 175.431 175.800 0.023 0.000 1.510 53 F CA -1.734 56.289 58.000 0.039 0.000 1.085 53 F CB -1.662 37.376 39.000 0.064 0.000 1.466 53 F HN 0.704 nan 8.300 nan 0.000 0.517 54 D N 0.712 121.269 120.400 0.260 0.000 3.142 54 D HA -0.216 4.430 4.640 0.011 0.000 0.221 54 D C -1.755 174.505 176.300 -0.066 0.000 1.193 54 D CA 0.628 54.671 54.000 0.070 0.000 0.900 54 D CB -0.955 39.862 40.800 0.028 0.000 0.886 54 D HN 0.328 nan 8.370 nan 0.000 0.399 55 P HA -0.348 nan 4.420 nan 0.000 0.214 55 P C 1.641 178.866 177.300 -0.124 0.000 1.164 55 P CA 1.566 64.603 63.100 -0.106 0.000 0.942 55 P CB 0.034 31.735 31.700 0.003 0.000 0.791 56 V N 1.127 121.003 119.914 -0.064 0.000 2.261 56 V HA -0.236 3.890 4.120 0.011 0.000 0.246 56 V C 2.841 178.894 176.094 -0.069 0.000 1.047 56 V CA 2.117 64.383 62.300 -0.057 0.000 1.015 56 V CB -1.286 30.519 31.823 -0.030 0.000 0.642 56 V HN 0.038 nan 8.190 nan 0.000 0.446 57 R N 1.363 121.826 120.500 -0.061 0.000 2.154 57 R HA -0.112 4.235 4.340 0.011 0.000 0.248 57 R C 1.103 177.357 176.300 -0.077 0.000 1.155 57 R CA 1.646 57.712 56.100 -0.055 0.000 0.979 57 R CB -0.717 29.560 30.300 -0.038 0.000 0.869 57 R HN 0.733 nan 8.270 nan 0.000 0.452 58 S N -3.023 112.601 115.700 -0.128 0.000 2.625 58 S HA 0.551 5.028 4.470 0.011 0.000 0.271 58 S C 0.600 175.074 174.600 -0.210 0.000 1.161 58 S CA -0.249 57.864 58.200 -0.146 0.000 0.820 58 S CB 1.921 65.040 63.200 -0.136 0.000 1.137 58 S HN 0.354 nan 8.310 nan 0.000 0.470 59 G N 0.748 109.442 108.800 -0.176 0.000 2.698 59 G HA2 -0.149 3.818 3.960 0.011 0.000 0.346 59 G HA3 -0.149 3.818 3.960 0.011 0.000 0.346 59 G C 0.485 175.277 174.900 -0.180 0.000 1.287 59 G CA 2.438 47.427 45.100 -0.185 0.000 0.990 59 G HN 2.258 nan 8.290 nan 0.000 0.545 60 V N -3.959 115.825 119.914 -0.217 0.000 3.069 60 V HA 0.768 4.895 4.120 0.011 0.000 0.312 60 V C 1.571 177.595 176.094 -0.116 0.000 1.369 60 V CA 0.555 62.774 62.300 -0.135 0.000 1.047 60 V CB 1.037 32.815 31.823 -0.075 0.000 1.098 60 V HN 0.952 nan 8.190 nan 0.000 0.473 61 R N -0.551 119.936 120.500 -0.022 0.000 2.094 61 R HA 0.008 4.354 4.340 0.011 0.000 0.239 61 R C 0.033 176.446 176.300 0.188 0.000 1.137 61 R CA 2.285 58.416 56.100 0.052 0.000 0.943 61 R CB -0.107 30.214 30.300 0.035 0.000 0.850 61 R HN 0.678 nan 8.270 nan 0.000 0.433 62 V N 0.409 120.434 119.914 0.185 0.000 2.841 62 V HA 0.208 4.334 4.120 0.011 0.000 0.310 62 V C -1.237 175.006 176.094 0.247 0.000 1.090 62 V CA -1.071 61.403 62.300 0.290 0.000 0.930 62 V CB 1.877 33.767 31.823 0.111 0.000 1.014 62 V HN 0.080 nan 8.190 nan 0.000 0.425 63 K N 1.880 122.511 120.400 0.386 0.000 2.213 63 K HA 0.509 4.836 4.320 0.011 0.000 0.270 63 K C -0.233 176.328 176.600 -0.064 0.000 1.002 63 K CA 0.095 56.474 56.287 0.154 0.000 0.868 63 K CB 1.380 34.058 32.500 0.297 0.000 1.093 63 K HN 0.718 nan 8.250 nan 0.000 0.454 64 T N 4.691 119.168 114.554 -0.128 0.000 2.779 64 T HA 0.234 4.590 4.350 0.011 0.000 0.296 64 T C -0.832 173.741 174.700 -0.212 0.000 0.938 64 T CA 0.260 62.302 62.100 -0.096 0.000 1.119 64 T CB -0.139 68.698 68.868 -0.053 0.000 0.891 64 T HN 0.387 nan 8.240 nan 0.000 0.526 65 Y N 1.483 121.809 120.300 0.044 0.000 2.602 65 Y HA 0.553 5.110 4.550 0.011 0.000 0.330 65 Y C 0.599 176.533 175.900 0.056 0.000 1.114 65 Y CA -1.197 56.937 58.100 0.055 0.000 1.182 65 Y CB 1.334 39.833 38.460 0.064 0.000 1.305 65 Y HN 0.443 nan 8.280 nan 0.000 0.502 66 E N 1.223 121.587 120.200 0.272 0.000 2.222 66 E HA 0.329 4.685 4.350 0.011 0.000 0.272 66 E C -2.006 174.697 176.600 0.170 0.000 0.982 66 E CA -2.320 54.184 56.400 0.173 0.000 0.842 66 E CB 1.315 31.091 29.700 0.128 0.000 1.144 66 E HN 0.176 nan 8.360 nan 0.000 0.397 67 P HA -0.233 nan 4.420 nan 0.000 0.217 67 P C 0.512 177.859 177.300 0.078 0.000 1.151 67 P CA 1.363 64.535 63.100 0.121 0.000 0.849 67 P CB 0.206 31.973 31.700 0.112 0.000 0.787 68 E N -0.201 120.046 120.200 0.077 0.000 2.153 68 E HA -0.151 4.206 4.350 0.011 0.000 0.194 68 E C 1.963 178.602 176.600 0.066 0.000 0.988 68 E CA 1.474 57.911 56.400 0.060 0.000 0.811 68 E CB -1.243 28.494 29.700 0.061 0.000 0.746 68 E HN 0.196 nan 8.360 nan 0.000 0.466 69 A N 2.275 125.149 122.820 0.090 0.000 1.835 69 A HA -0.045 4.282 4.320 0.011 0.000 0.215 69 A C 1.462 179.038 177.584 -0.013 0.000 1.199 69 A CA 0.781 52.859 52.037 0.068 0.000 0.615 69 A CB -0.411 18.697 19.000 0.181 0.000 0.838 69 A HN 0.128 nan 8.150 nan 0.000 0.444 70 I N -2.139 118.408 120.570 -0.038 0.000 2.720 70 I HA 0.100 4.276 4.170 0.011 0.000 0.287 70 I C 0.141 176.334 176.117 0.128 0.000 1.090 70 I CA -1.361 59.936 61.300 -0.004 0.000 1.384 70 I CB -0.131 37.885 38.000 0.026 0.000 1.420 70 I HN 0.593 nan 8.210 nan 0.000 0.575 71 W N 6.713 128.036 121.300 0.039 0.000 2.304 71 W HA 0.460 5.126 4.660 0.011 0.000 0.313 71 W C -0.590 175.946 176.519 0.028 0.000 1.323 71 W CA -0.291 57.061 57.345 0.013 0.000 1.223 71 W CB 0.464 29.913 29.460 -0.018 0.000 1.237 71 W HN 0.232 nan 8.180 nan 0.000 0.535 72 I N 6.995 126.919 120.570 -1.076 0.000 2.545 72 I HA 0.401 4.577 4.170 0.011 0.000 0.292 72 I C -2.433 172.634 176.117 -1.749 0.000 1.040 72 I CA -2.727 57.853 61.300 -1.200 0.000 1.068 72 I CB 1.352 39.014 38.000 -0.563 0.000 1.251 72 I HN 0.277 nan 8.210 nan 0.000 0.424 73 P HA 0.274 nan 4.420 nan 0.000 0.282 73 P C -0.747 176.164 177.300 -0.648 0.000 1.262 73 P CA -0.233 62.177 63.100 -1.150 0.000 0.773 73 P CB 0.489 31.691 31.700 -0.830 0.000 0.879 74 E N 3.011 122.949 120.200 -0.437 0.000 2.081 74 E HA 0.119 4.476 4.350 0.011 0.000 0.270 74 E C -0.134 176.354 176.600 -0.186 0.000 1.180 74 E CA -0.091 56.148 56.400 -0.269 0.000 0.926 74 E CB 0.061 29.653 29.700 -0.180 0.000 1.035 74 E HN 0.301 nan 8.360 nan 0.000 0.418 75 I N 4.752 125.222 120.570 -0.168 0.000 2.307 75 I HA 0.179 4.355 4.170 0.011 0.000 0.287 75 I C 0.317 176.415 176.117 -0.031 0.000 1.054 75 I CA -0.283 60.954 61.300 -0.105 0.000 1.218 75 I CB 0.341 38.277 38.000 -0.106 0.000 1.398 75 I HN 0.315 nan 8.210 nan 0.000 0.475 76 R N 4.831 125.320 120.500 -0.018 0.000 2.474 76 R HA 0.549 4.896 4.340 0.011 0.000 0.295 76 R C -0.869 175.479 176.300 0.080 0.000 0.980 76 R CA -0.684 55.449 56.100 0.055 0.000 0.934 76 R CB 1.381 31.692 30.300 0.018 0.000 1.101 76 R HN 0.124 nan 8.270 nan 0.000 0.469 77 F N 0.796 120.703 119.950 -0.072 0.000 2.384 77 F HA 0.100 4.634 4.527 0.011 0.000 0.338 77 F C 1.406 177.211 175.800 0.008 0.000 1.103 77 F CA -0.451 57.525 58.000 -0.040 0.000 1.157 77 F CB 1.206 40.149 39.000 -0.094 0.000 1.167 77 F HN 0.239 nan 8.300 nan 0.000 0.529 78 V N 1.960 121.996 119.914 0.203 0.000 2.283 78 V HA -0.196 3.931 4.120 0.011 0.000 0.239 78 V C 0.879 177.054 176.094 0.134 0.000 1.035 78 V CA 1.448 63.818 62.300 0.117 0.000 1.018 78 V CB -0.577 31.269 31.823 0.037 0.000 0.658 78 V HN 0.800 nan 8.190 nan 0.000 0.459 79 N N 0.851 119.697 118.700 0.242 0.000 3.303 79 N HA 0.298 5.045 4.740 0.011 0.000 0.304 79 N C -0.943 174.645 175.510 0.130 0.000 1.302 79 N CA -0.102 53.062 53.050 0.190 0.000 1.213 79 N CB 0.400 39.060 38.487 0.289 0.000 1.481 79 N HN 0.232 nan 8.380 nan 0.000 0.546 80 V N 0.688 120.653 119.914 0.085 0.000 2.735 80 V HA 0.156 4.283 4.120 0.011 0.000 0.310 80 V C 1.044 177.134 176.094 -0.006 0.000 1.061 80 V CA -0.842 61.469 62.300 0.017 0.000 0.913 80 V CB 1.938 33.755 31.823 -0.009 0.000 1.005 80 V HN 0.413 nan 8.190 nan 0.000 0.428 81 E N 2.450 122.631 120.200 -0.032 0.000 2.049 81 E HA -0.154 4.203 4.350 0.011 0.000 0.198 81 E C 0.170 176.756 176.600 -0.025 0.000 1.007 81 E CA 1.502 57.886 56.400 -0.027 0.000 0.809 81 E CB 0.165 29.842 29.700 -0.037 0.000 0.749 81 E HN 0.747 nan 8.360 nan 0.000 0.450 82 N N -1.225 117.453 118.700 -0.036 0.000 2.453 82 N HA 0.407 5.154 4.740 0.011 0.000 0.290 82 N C -1.220 174.269 175.510 -0.035 0.000 1.250 82 N CA -0.383 52.649 53.050 -0.031 0.000 0.815 82 N CB 1.544 40.013 38.487 -0.030 0.000 1.381 82 N HN 0.046 nan 8.380 nan 0.000 0.510 83 A N 1.348 124.153 122.820 -0.024 0.000 2.558 83 A HA -0.077 4.249 4.320 0.011 0.000 0.262 83 A C 0.173 177.731 177.584 -0.043 0.000 1.049 83 A CA 0.315 52.338 52.037 -0.024 0.000 0.804 83 A CB -0.627 18.365 19.000 -0.013 0.000 0.957 83 A HN 0.593 nan 8.150 nan 0.000 0.520 84 R N 2.643 123.095 120.500 -0.080 0.000 2.644 84 R HA -0.035 4.311 4.340 0.011 0.000 0.265 84 R C -0.489 175.786 176.300 -0.041 0.000 0.985 84 R CA 0.117 56.137 56.100 -0.132 0.000 1.097 84 R CB 0.413 30.554 30.300 -0.266 0.000 0.931 84 R HN 0.629 nan 8.270 nan 0.000 0.419 85 D N 1.370 121.769 120.400 -0.002 0.000 2.772 85 D HA 0.270 4.917 4.640 0.011 0.000 0.273 85 D C -0.944 175.405 176.300 0.082 0.000 1.233 85 D CA -0.210 53.809 54.000 0.032 0.000 0.984 85 D CB 0.433 41.241 40.800 0.013 0.000 1.000 85 D HN 0.598 nan 8.370 nan 0.000 0.514 86 A N 1.857 124.744 122.820 0.112 0.000 2.312 86 A HA 0.572 4.898 4.320 0.011 0.000 0.326 86 A C -0.384 177.271 177.584 0.119 0.000 1.172 86 A CA -0.667 51.468 52.037 0.163 0.000 0.821 86 A CB 1.115 20.264 19.000 0.247 0.000 1.166 86 A HN 0.237 nan 8.150 nan 0.000 0.493 87 D N 0.754 121.221 120.400 0.112 0.000 2.350 87 D HA 0.457 5.104 4.640 0.011 0.000 0.245 87 D C -0.480 175.866 176.300 0.076 0.000 1.036 87 D CA -0.158 53.891 54.000 0.082 0.000 0.848 87 D CB 1.927 42.763 40.800 0.060 0.000 1.307 87 D HN 0.188 nan 8.370 nan 0.000 0.469 88 V N 2.272 122.217 119.914 0.051 0.000 2.530 88 V HA 0.069 4.196 4.120 0.011 0.000 0.282 88 V C 1.293 177.352 176.094 -0.057 0.000 1.048 88 V CA -0.201 62.085 62.300 -0.023 0.000 0.997 88 V CB 1.654 33.486 31.823 0.014 0.000 0.987 88 V HN 0.411 nan 8.190 nan 0.000 0.477 89 V N 2.809 122.637 119.914 -0.142 0.000 2.581 89 V HA 0.185 4.311 4.120 0.011 0.000 0.240 89 V C 0.308 176.318 176.094 -0.140 0.000 1.054 89 V CA 1.361 63.588 62.300 -0.122 0.000 1.076 89 V CB 0.541 32.269 31.823 -0.159 0.000 0.748 89 V HN 1.053 nan 8.190 nan 0.000 0.474 90 D N -2.063 118.216 120.400 -0.202 0.000 2.663 90 D HA 0.419 5.066 4.640 0.011 0.000 0.233 90 D C -1.480 174.745 176.300 -0.125 0.000 1.240 90 D CA -0.298 53.622 54.000 -0.134 0.000 0.774 90 D CB 1.600 42.327 40.800 -0.122 0.000 1.443 90 D HN 0.063 nan 8.370 nan 0.000 0.441 91 I N 1.427 121.981 120.570 -0.026 0.000 2.499 91 I HA 0.450 4.627 4.170 0.011 0.000 0.288 91 I C -0.699 175.442 176.117 0.041 0.000 1.048 91 I CA -0.588 60.737 61.300 0.042 0.000 1.062 91 I CB 2.112 40.203 38.000 0.152 0.000 1.238 91 I HN 0.110 nan 8.210 nan 0.000 0.426 92 S N 4.750 120.453 115.700 0.006 0.000 2.707 92 S HA 0.422 4.898 4.470 0.011 0.000 0.303 92 S C -0.497 174.080 174.600 -0.039 0.000 1.132 92 S CA -0.504 57.696 58.200 0.000 0.000 1.046 92 S CB 2.050 65.236 63.200 -0.023 0.000 1.004 92 S HN 0.271 nan 8.310 nan 0.000 0.483 93 V N 3.485 123.394 119.914 -0.008 0.000 2.368 93 V HA 0.345 4.472 4.120 0.011 0.000 0.266 93 V C 0.815 176.741 176.094 -0.280 0.000 1.045 93 V CA -0.267 61.946 62.300 -0.146 0.000 0.899 93 V CB 1.335 33.117 31.823 -0.067 0.000 1.006 93 V HN 0.889 nan 8.190 nan 0.000 0.470 94 S N 6.683 122.230 115.700 -0.255 0.000 2.580 94 S HA 0.187 4.664 4.470 0.011 0.000 0.266 94 S C -1.291 173.057 174.600 -0.421 0.000 1.354 94 S CA -0.692 57.381 58.200 -0.211 0.000 1.008 94 S CB 1.018 64.141 63.200 -0.129 0.000 0.898 94 S HN 0.603 nan 8.310 nan 0.000 0.555 95 P HA -0.053 nan 4.420 nan 0.000 0.217 95 P C 0.643 177.895 177.300 -0.080 0.000 1.151 95 P CA 1.044 64.122 63.100 -0.036 0.000 0.828 95 P CB -0.167 31.718 31.700 0.310 0.000 0.788 96 D N -1.215 119.147 120.400 -0.064 0.000 2.392 96 D HA -0.007 4.640 4.640 0.011 0.000 0.228 96 D C 1.366 177.615 176.300 -0.084 0.000 1.003 96 D CA 1.060 55.032 54.000 -0.047 0.000 0.917 96 D CB -1.166 39.615 40.800 -0.030 0.000 0.890 96 D HN 0.268 nan 8.370 nan 0.000 0.532 97 G N -1.284 107.415 108.800 -0.168 0.000 2.144 97 G HA2 -0.234 3.732 3.960 0.011 0.000 0.218 97 G HA3 -0.234 3.732 3.960 0.011 0.000 0.218 97 G C 0.250 175.031 174.900 -0.198 0.000 0.988 97 G CA 0.118 45.115 45.100 -0.171 0.000 0.659 97 G HN 0.477 nan 8.290 nan 0.000 0.522 98 T N 1.062 115.489 114.554 -0.212 0.000 2.794 98 T HA 0.507 4.863 4.350 0.011 0.000 0.296 98 T C 0.588 175.074 174.700 -0.357 0.000 0.949 98 T CA 0.060 62.013 62.100 -0.245 0.000 1.101 98 T CB 1.391 70.168 68.868 -0.152 0.000 0.905 98 T HN 0.493 nan 8.240 nan 0.000 0.516 99 V N 5.452 125.010 119.914 -0.593 0.000 2.532 99 V HA 0.456 4.582 4.120 0.011 0.000 0.295 99 V C -0.048 175.745 176.094 -0.502 0.000 1.041 99 V CA -0.878 61.008 62.300 -0.690 0.000 0.926 99 V CB 1.802 32.817 31.823 -1.346 0.000 0.992 99 V HN 0.685 nan 8.190 nan 0.000 0.457 100 Q N 3.121 122.756 119.800 -0.275 0.000 2.339 100 Q HA 0.404 4.750 4.340 0.011 0.000 0.268 100 Q C -1.559 174.433 176.000 -0.013 0.000 1.027 100 Q CA -0.380 55.351 55.803 -0.119 0.000 0.759 100 Q CB 2.524 31.210 28.738 -0.088 0.000 1.244 100 Q HN 0.809 nan 8.270 nan 0.000 0.464 101 Y N 2.853 123.114 120.300 -0.064 0.000 2.446 101 Y HA 0.646 5.202 4.550 0.011 0.000 0.338 101 Y C -1.533 174.372 175.900 0.009 0.000 1.055 101 Y CA -1.083 57.026 58.100 0.016 0.000 1.101 101 Y CB 1.244 39.794 38.460 0.150 0.000 1.221 101 Y HN 0.562 nan 8.280 nan 0.000 0.460 102 L N 5.952 126.769 121.223 -0.677 0.000 2.580 102 L HA 0.379 4.725 4.340 0.011 0.000 0.266 102 L C -1.334 175.154 176.870 -0.637 0.000 0.955 102 L CA -0.202 54.319 54.840 -0.531 0.000 0.886 102 L CB 1.638 43.438 42.059 -0.432 0.000 1.263 102 L HN 0.835 nan 8.230 nan 0.000 0.406 103 E N 3.566 123.565 120.200 -0.336 0.000 2.390 103 E HA 0.626 4.982 4.350 0.011 0.000 0.249 103 E C -0.733 176.024 176.600 0.260 0.000 0.981 103 E CA -1.138 55.233 56.400 -0.048 0.000 0.860 103 E CB 1.601 31.381 29.700 0.134 0.000 1.278 103 E HN 0.391 nan 8.360 nan 0.000 0.416 104 R N 1.304 121.982 120.500 0.297 0.000 2.718 104 R HA 0.168 4.514 4.340 0.011 0.000 0.266 104 R C -1.243 175.145 176.300 0.146 0.000 1.776 104 R CA -0.404 55.886 56.100 0.316 0.000 1.567 104 R CB 0.120 30.614 30.300 0.323 0.000 1.336 104 R HN 0.573 nan 8.270 nan 0.000 0.619 105 F N 0.834 120.844 119.950 0.101 0.000 2.426 105 F HA 0.547 5.081 4.527 0.011 0.000 0.309 105 F C 0.061 175.837 175.800 -0.040 0.000 1.246 105 F CA -0.547 57.455 58.000 0.003 0.000 1.229 105 F CB 0.798 39.761 39.000 -0.062 0.000 1.255 105 F HN 0.196 nan 8.300 nan 0.000 0.558 106 S N 0.377 116.054 115.700 -0.039 0.000 2.357 106 S HA 0.722 5.199 4.470 0.011 0.000 0.209 106 S C -1.035 173.550 174.600 -0.025 0.000 0.981 106 S CA -0.290 57.833 58.200 -0.128 0.000 1.106 106 S CB 0.090 63.248 63.200 -0.070 0.000 1.266 106 S HN 1.369 nan 8.310 nan 0.000 0.410 107 A N 2.884 125.682 122.820 -0.037 0.000 2.386 107 A HA 0.948 5.274 4.320 0.011 0.000 0.308 107 A C -0.034 177.416 177.584 -0.222 0.000 1.128 107 A CA -1.320 50.639 52.037 -0.129 0.000 0.789 107 A CB 1.222 20.092 19.000 -0.217 0.000 1.325 107 A HN 0.983 nan 8.150 nan 0.000 0.437 108 R N 0.513 120.881 120.500 -0.220 0.000 2.312 108 R HA 0.622 4.968 4.340 0.011 0.000 0.311 108 R C -1.230 174.879 176.300 -0.318 0.000 1.004 108 R CA -0.471 55.441 56.100 -0.313 0.000 0.902 108 R CB 0.771 30.939 30.300 -0.220 0.000 1.073 108 R HN 0.292 nan 8.270 nan 0.000 0.457 109 V N 4.054 123.643 119.914 -0.541 0.000 2.539 109 V HA 0.257 4.384 4.120 0.011 0.000 0.292 109 V C 0.279 176.255 176.094 -0.198 0.000 1.045 109 V CA -0.978 61.072 62.300 -0.417 0.000 0.945 109 V CB 1.468 32.855 31.823 -0.727 0.000 0.993 109 V HN 0.729 nan 8.190 nan 0.000 0.464 110 L N 3.667 124.882 121.223 -0.014 0.000 2.494 110 L HA 0.422 4.769 4.340 0.011 0.000 0.251 110 L C 0.382 177.341 176.870 0.147 0.000 1.119 110 L CA 0.265 55.142 54.840 0.062 0.000 1.026 110 L CB 0.746 42.837 42.059 0.053 0.000 1.370 110 L HN 0.805 nan 8.230 nan 0.000 0.426 111 S N 4.587 120.412 115.700 0.208 0.000 2.462 111 S HA 0.619 5.095 4.470 0.011 0.000 0.294 111 S C -2.406 172.274 174.600 0.134 0.000 1.144 111 S CA -1.442 56.887 58.200 0.216 0.000 1.088 111 S CB 1.164 64.509 63.200 0.242 0.000 1.009 111 S HN 0.312 nan 8.310 nan 0.000 0.484 112 P HA 0.352 nan 4.420 nan 0.000 0.274 112 P C -1.169 176.128 177.300 -0.005 0.000 1.231 112 P CA -0.459 62.689 63.100 0.079 0.000 0.790 112 P CB 0.587 32.343 31.700 0.094 0.000 0.951 113 L N 0.992 122.173 121.223 -0.069 0.000 2.341 113 L HA 0.508 4.855 4.340 0.011 0.000 0.267 113 L C 0.100 176.775 176.870 -0.325 0.000 1.009 113 L CA -0.723 53.949 54.840 -0.280 0.000 0.819 113 L CB 1.671 43.428 42.059 -0.503 0.000 1.323 113 L HN 0.229 nan 8.230 nan 0.000 0.425 114 D N 0.462 120.656 120.400 -0.343 0.000 2.454 114 D HA 0.311 4.958 4.640 0.011 0.000 0.225 114 D C -0.285 175.900 176.300 -0.192 0.000 1.081 114 D CA -0.206 53.657 54.000 -0.228 0.000 0.864 114 D CB 0.577 41.251 40.800 -0.210 0.000 1.040 114 D HN 0.279 nan 8.370 nan 0.000 0.517 115 F N 2.143 122.258 119.950 0.274 0.000 2.676 115 F HA 0.265 4.798 4.527 0.011 0.000 0.300 115 F C 2.194 178.177 175.800 0.305 0.000 1.160 115 F CA -0.337 57.851 58.000 0.313 0.000 1.401 115 F CB 0.143 39.300 39.000 0.261 0.000 1.037 115 F HN 0.281 nan 8.300 nan 0.000 0.522 116 R N 0.561 121.178 120.500 0.196 0.000 2.120 116 R HA -0.006 4.340 4.340 0.011 0.000 0.234 116 R C 1.161 177.354 176.300 -0.178 0.000 1.123 116 R CA 1.104 57.182 56.100 -0.036 0.000 0.975 116 R CB 0.078 30.203 30.300 -0.293 0.000 0.866 116 R HN 0.208 nan 8.270 nan 0.000 0.446 117 R N -0.372 120.071 120.500 -0.095 0.000 2.791 117 R HA 0.024 4.371 4.340 0.011 0.000 0.357 117 R C 0.228 176.660 176.300 0.221 0.000 1.173 117 R CA -0.281 55.760 56.100 -0.098 0.000 1.060 117 R CB 0.203 30.228 30.300 -0.459 0.000 1.406 117 R HN 0.171 nan 8.270 nan 0.000 0.580 118 Y N 3.681 124.132 120.300 0.251 0.000 1.891 118 Y HA -0.317 4.240 4.550 0.011 0.000 0.206 118 Y C -1.061 174.928 175.900 0.149 0.000 1.161 118 Y CA 2.457 60.740 58.100 0.304 0.000 0.966 118 Y CB -1.525 37.134 38.460 0.332 0.000 0.784 118 Y HN 0.096 nan 8.280 nan 0.000 0.549 119 P HA -0.049 nan 4.420 nan 0.000 0.225 119 P C 0.045 176.760 177.300 -0.976 0.000 1.156 119 P CA 1.507 63.984 63.100 -1.038 0.000 0.787 119 P CB -0.231 30.944 31.700 -0.875 0.000 0.802 120 F N 1.191 121.048 119.950 -0.155 0.000 2.550 120 F HA 0.260 4.793 4.527 0.011 0.000 0.312 120 F C 0.378 176.073 175.800 -0.175 0.000 1.256 120 F CA -1.175 56.716 58.000 -0.182 0.000 1.182 120 F CB -0.126 38.812 39.000 -0.103 0.000 1.383 120 F HN -0.133 nan 8.300 nan 0.000 0.541 121 D N -0.813 119.552 120.400 -0.059 0.000 2.342 121 D HA 0.451 5.097 4.640 0.011 0.000 0.243 121 D C -0.587 175.718 176.300 0.009 0.000 1.019 121 D CA -0.625 53.352 54.000 -0.038 0.000 0.864 121 D CB 2.077 42.898 40.800 0.035 0.000 1.315 121 D HN -0.040 nan 8.370 nan 0.000 0.468 122 S N 0.530 116.235 115.700 0.009 0.000 2.578 122 S HA 0.500 4.976 4.470 0.011 0.000 0.301 122 S C -0.747 173.879 174.600 0.043 0.000 1.091 122 S CA -0.674 57.566 58.200 0.067 0.000 1.032 122 S CB 1.360 64.571 63.200 0.018 0.000 1.064 122 S HN 0.370 nan 8.310 nan 0.000 0.508 123 Q N 0.992 120.821 119.800 0.049 0.000 2.433 123 Q HA 0.511 4.858 4.340 0.011 0.000 0.279 123 Q C -0.755 175.141 176.000 -0.172 0.000 1.105 123 Q CA -0.546 55.202 55.803 -0.092 0.000 0.815 123 Q CB 1.978 30.594 28.738 -0.203 0.000 1.403 123 Q HN 0.670 nan 8.270 nan 0.000 0.435 124 T N 1.164 115.585 114.554 -0.222 0.000 2.963 124 T HA 0.609 4.965 4.350 0.011 0.000 0.328 124 T C -0.649 173.789 174.700 -0.436 0.000 1.048 124 T CA -0.426 61.500 62.100 -0.290 0.000 1.033 124 T CB -0.225 68.519 68.868 -0.208 0.000 1.010 124 T HN 0.375 nan 8.240 nan 0.000 0.469 125 L N 4.555 125.477 121.223 -0.501 0.000 2.439 125 L HA 0.644 4.990 4.340 0.011 0.000 0.259 125 L C 0.486 177.045 176.870 -0.519 0.000 1.129 125 L CA -1.162 53.395 54.840 -0.471 0.000 0.803 125 L CB 0.861 42.506 42.059 -0.689 0.000 1.161 125 L HN 0.584 nan 8.230 nan 0.000 0.462 126 H N 1.765 120.828 119.070 -0.012 0.000 2.717 126 H HA 0.600 5.163 4.556 0.011 0.000 0.366 126 H C -0.926 174.331 175.328 -0.119 0.000 1.132 126 H CA -0.483 55.480 56.048 -0.143 0.000 1.180 126 H CB 2.725 32.302 29.762 -0.308 0.000 1.678 126 H HN 0.369 nan 8.280 nan 0.000 0.537 127 I N 1.683 122.203 120.570 -0.084 0.000 2.730 127 I HA 0.117 4.294 4.170 0.011 0.000 0.298 127 I C -0.419 175.566 176.117 -0.220 0.000 1.089 127 I CA -0.504 60.803 61.300 0.013 0.000 1.041 127 I CB 2.174 40.325 38.000 0.252 0.000 1.235 127 I HN 0.494 nan 8.210 nan 0.000 0.423 128 Y N 3.432 123.749 120.300 0.029 0.000 2.697 128 Y HA 0.329 4.885 4.550 0.011 0.000 0.268 128 Y C 0.148 175.950 175.900 -0.163 0.000 1.092 128 Y CA -0.068 58.018 58.100 -0.025 0.000 1.304 128 Y CB 0.251 38.724 38.460 0.022 0.000 1.446 128 Y HN 0.259 nan 8.280 nan 0.000 0.491 129 L N 1.479 122.550 121.223 -0.254 0.000 3.546 129 L HA -0.216 4.131 4.340 0.011 0.000 0.668 129 L C -0.316 176.529 176.870 -0.042 0.000 1.139 129 L CA 0.211 54.898 54.840 -0.256 0.000 1.122 129 L CB -2.132 39.769 42.059 -0.262 0.000 1.545 129 L HN 0.186 nan 8.230 nan 0.000 0.851 130 I N -1.604 118.956 120.570 -0.018 0.000 3.211 130 I HA 0.739 4.916 4.170 0.011 0.000 0.297 130 I C 0.573 176.681 176.117 -0.015 0.000 1.095 130 I CA -0.823 60.483 61.300 0.011 0.000 1.239 130 I CB 1.446 39.444 38.000 -0.003 0.000 1.455 130 I HN 0.118 nan 8.210 nan 0.000 0.630 131 V N 2.489 122.403 119.914 0.000 0.000 2.697 131 V HA 0.379 4.506 4.120 0.011 0.000 0.296 131 V C -0.683 175.410 176.094 -0.002 0.000 1.140 131 V CA -0.507 61.780 62.300 -0.021 0.000 0.921 131 V CB 1.685 33.483 31.823 -0.041 0.000 1.036 131 V HN 0.898 nan 8.190 nan 0.000 0.438 132 R N 3.962 124.456 120.500 -0.009 0.000 2.459 132 R HA 0.697 5.043 4.340 0.011 0.000 0.281 132 R C 0.124 176.431 176.300 0.010 0.000 1.050 132 R CA -0.111 55.991 56.100 0.003 0.000 1.055 132 R CB 1.462 31.758 30.300 -0.006 0.000 1.045 132 R HN 0.840 nan 8.270 nan 0.000 0.495 133 S N 0.987 116.694 115.700 0.013 0.000 2.707 133 S HA 0.324 4.801 4.470 0.011 0.000 0.276 133 S C 0.418 175.024 174.600 0.011 0.000 1.179 133 S CA -0.993 57.215 58.200 0.012 0.000 0.992 133 S CB 1.803 65.005 63.200 0.003 0.000 1.030 133 S HN 0.487 nan 8.310 nan 0.000 0.554 134 V N 0.183 120.098 119.914 0.001 0.000 4.508 134 V HA 0.205 4.332 4.120 0.011 0.000 0.169 134 V C 0.599 176.680 176.094 -0.022 0.000 1.084 134 V CA 0.475 62.773 62.300 -0.003 0.000 1.371 134 V CB -0.429 31.401 31.823 0.012 0.000 1.878 134 V HN 0.957 nan 8.190 nan 0.000 0.506 135 D N -1.180 119.193 120.400 -0.044 0.000 2.401 135 D HA 0.093 4.739 4.640 0.011 0.000 0.269 135 D C 0.317 176.578 176.300 -0.064 0.000 1.117 135 D CA 0.374 54.344 54.000 -0.050 0.000 0.829 135 D CB 0.202 40.970 40.800 -0.053 0.000 1.350 135 D HN 0.408 nan 8.370 nan 0.000 0.529 136 T N 0.906 115.406 114.554 -0.089 0.000 2.875 136 T HA 0.483 4.840 4.350 0.011 0.000 0.284 136 T C 0.010 174.672 174.700 -0.064 0.000 0.995 136 T CA -0.855 61.190 62.100 -0.092 0.000 1.060 136 T CB 1.664 70.442 68.868 -0.150 0.000 0.967 136 T HN -0.078 nan 8.240 nan 0.000 0.476 137 R N 2.236 122.709 120.500 -0.046 0.000 2.490 137 R HA 0.375 4.721 4.340 0.011 0.000 0.278 137 R C -0.436 175.851 176.300 -0.023 0.000 1.069 137 R CA -0.607 55.477 56.100 -0.027 0.000 1.080 137 R CB 0.083 30.370 30.300 -0.022 0.000 1.030 137 R HN 0.604 nan 8.270 nan 0.000 0.491 138 N N 1.109 119.804 118.700 -0.007 0.000 2.443 138 N HA 0.394 5.141 4.740 0.011 0.000 0.269 138 N C -0.725 174.787 175.510 0.004 0.000 0.985 138 N CA -0.256 52.796 53.050 0.003 0.000 0.921 138 N CB 1.603 40.099 38.487 0.015 0.000 1.195 138 N HN 0.352 nan 8.380 nan 0.000 0.492 139 I N 2.622 123.196 120.570 0.007 0.000 2.354 139 I HA 0.346 4.523 4.170 0.011 0.000 0.292 139 I C 0.029 176.158 176.117 0.020 0.000 0.989 139 I CA -1.093 60.211 61.300 0.006 0.000 1.188 139 I CB 1.251 39.250 38.000 -0.001 0.000 1.342 139 I HN 0.218 nan 8.210 nan 0.000 0.457 140 V N 5.447 125.373 119.914 0.020 0.000 2.997 140 V HA 0.683 4.809 4.120 0.011 0.000 0.311 140 V C -0.269 175.844 176.094 0.032 0.000 1.066 140 V CA -0.603 61.718 62.300 0.034 0.000 1.039 140 V CB 1.866 33.710 31.823 0.034 0.000 1.081 140 V HN 0.673 nan 8.190 nan 0.000 0.467 141 L N 0.606 121.859 121.223 0.049 0.000 2.794 141 L HA 0.722 5.068 4.340 0.011 0.000 0.261 141 L C -0.513 176.389 176.870 0.053 0.000 0.989 141 L CA -0.568 54.291 54.840 0.032 0.000 0.900 141 L CB 2.031 44.104 42.059 0.023 0.000 1.473 141 L HN 1.036 nan 8.230 nan 0.000 0.414 142 A N 1.594 124.429 122.820 0.023 0.000 2.301 142 A HA 0.713 5.039 4.320 0.011 0.000 0.312 142 A C -0.875 176.740 177.584 0.051 0.000 1.182 142 A CA -0.385 51.681 52.037 0.049 0.000 0.826 142 A CB 1.157 20.133 19.000 -0.040 0.000 1.134 142 A HN 0.326 nan 8.150 nan 0.000 0.501 143 V N 3.385 123.349 119.914 0.083 0.000 2.294 143 V HA 0.153 4.279 4.120 0.011 0.000 0.272 143 V C -0.139 175.994 176.094 0.066 0.000 1.027 143 V CA -0.468 61.872 62.300 0.065 0.000 0.823 143 V CB 0.835 32.700 31.823 0.070 0.000 1.030 143 V HN 0.919 nan 8.190 nan 0.000 0.457 144 D N 3.535 123.959 120.400 0.041 0.000 2.390 144 D HA -0.047 4.600 4.640 0.011 0.000 0.235 144 D C 1.561 177.892 176.300 0.052 0.000 1.040 144 D CA 0.691 54.712 54.000 0.035 0.000 0.923 144 D CB 0.440 41.245 40.800 0.009 0.000 0.886 144 D HN 0.506 nan 8.370 nan 0.000 0.532 145 L N -0.162 121.096 121.223 0.059 0.000 2.307 145 L HA 0.026 4.372 4.340 0.011 0.000 0.211 145 L C 1.827 178.754 176.870 0.096 0.000 1.099 145 L CA 0.681 55.561 54.840 0.066 0.000 0.816 145 L CB 0.137 42.223 42.059 0.045 0.000 0.952 145 L HN -0.206 nan 8.230 nan 0.000 0.455 146 E N -0.328 119.936 120.200 0.107 0.000 2.474 146 E HA -0.060 4.296 4.350 0.011 0.000 0.194 146 E C 1.746 178.471 176.600 0.207 0.000 1.041 146 E CA 0.109 56.599 56.400 0.150 0.000 0.874 146 E CB 0.320 30.094 29.700 0.124 0.000 0.914 146 E HN 0.086 nan 8.360 nan 0.000 0.498 147 K N 0.778 121.270 120.400 0.154 0.000 2.354 147 K HA 0.013 4.339 4.320 0.011 0.000 0.194 147 K C 1.198 177.807 176.600 0.015 0.000 1.038 147 K CA 0.580 56.931 56.287 0.106 0.000 1.052 147 K CB 0.553 33.111 32.500 0.096 0.000 0.861 147 K HN 0.143 nan 8.250 nan 0.000 0.535 148 V N -0.067 119.904 119.914 0.095 0.000 3.440 148 V HA 0.102 4.228 4.120 0.011 0.000 0.274 148 V C 1.016 177.172 176.094 0.104 0.000 1.207 148 V CA 0.397 62.752 62.300 0.091 0.000 1.183 148 V CB -1.836 30.060 31.823 0.122 0.000 0.837 148 V HN 0.192 nan 8.190 nan 0.000 0.532 149 G N 1.349 110.215 108.800 0.110 0.000 2.138 149 G HA2 0.265 4.231 3.960 0.011 0.000 0.263 149 G HA3 0.265 4.231 3.960 0.011 0.000 0.263 149 G C -0.010 174.769 174.900 -0.201 0.000 1.103 149 G CA 0.418 45.398 45.100 -0.200 0.000 1.014 149 G HN 0.849 nan 8.290 nan 0.000 0.418 150 K N 2.550 122.529 120.400 -0.702 0.000 2.399 150 K HA -0.064 4.263 4.320 0.011 0.000 0.362 150 K C -0.603 175.785 176.600 -0.354 0.000 1.480 150 K CA -0.576 55.536 56.287 -0.291 0.000 1.220 150 K CB -0.383 32.124 32.500 0.011 0.000 1.430 150 K HN 0.598 nan 8.250 nan 0.000 0.456 151 N N 1.231 119.752 118.700 -0.298 0.000 2.288 151 N HA 0.044 4.791 4.740 0.011 0.000 0.237 151 N C -0.083 175.417 175.510 -0.015 0.000 1.311 151 N CA 0.039 53.060 53.050 -0.050 0.000 0.909 151 N CB 0.481 38.991 38.487 0.039 0.000 1.167 151 N HN 0.405 nan 8.380 nan 0.000 0.476 152 D N 0.136 120.550 120.400 0.024 0.000 2.413 152 D HA 0.070 4.716 4.640 0.011 0.000 0.237 152 D C -0.476 175.814 176.300 -0.016 0.000 1.171 152 D CA 0.532 54.536 54.000 0.007 0.000 0.839 152 D CB 0.057 40.869 40.800 0.019 0.000 0.950 152 D HN 0.381 nan 8.370 nan 0.000 0.499 153 D N -0.575 119.810 120.400 -0.024 0.000 2.525 153 D HA 0.019 4.666 4.640 0.011 0.000 0.231 153 D C 0.526 176.803 176.300 -0.039 0.000 1.216 153 D CA -0.010 53.959 54.000 -0.051 0.000 0.813 153 D CB 1.399 42.172 40.800 -0.044 0.000 1.108 153 D HN 0.005 nan 8.370 nan 0.000 0.524 154 V N 0.483 120.390 119.914 -0.012 0.000 2.814 154 V HA 0.028 4.154 4.120 0.011 0.000 0.307 154 V C 1.289 177.449 176.094 0.109 0.000 1.089 154 V CA 0.077 62.397 62.300 0.033 0.000 1.212 154 V CB 0.487 32.303 31.823 -0.012 0.000 0.912 154 V HN -0.002 nan 8.190 nan 0.000 0.497 155 F N 2.830 122.785 119.950 0.008 0.000 2.414 155 F HA 0.380 4.913 4.527 0.011 0.000 0.255 155 F C 0.929 176.757 175.800 0.046 0.000 1.032 155 F CA -0.351 57.666 58.000 0.029 0.000 1.049 155 F CB 0.318 39.346 39.000 0.047 0.000 1.140 155 F HN 0.500 nan 8.300 nan 0.000 0.643 156 L N 2.782 124.154 121.223 0.249 0.000 3.639 156 L HA -0.169 4.178 4.340 0.011 0.000 0.648 156 L C -0.216 176.709 176.870 0.092 0.000 1.130 156 L CA 0.684 55.564 54.840 0.066 0.000 1.057 156 L CB -2.181 39.896 42.059 0.030 0.000 1.428 156 L HN 0.509 nan 8.230 nan 0.000 0.829 157 T N 0.009 114.427 114.554 -0.227 0.000 2.849 157 T HA 0.396 4.752 4.350 0.011 0.000 0.289 157 T C 1.535 176.308 174.700 0.123 0.000 1.010 157 T CA 0.279 62.279 62.100 -0.167 0.000 1.161 157 T CB 0.732 69.404 68.868 -0.326 0.000 0.989 157 T HN 2.020 nan 8.240 nan 0.000 0.523 158 G N 1.756 110.602 108.800 0.076 0.000 2.155 158 G HA2 -0.220 3.747 3.960 0.011 0.000 0.257 158 G HA3 -0.220 3.747 3.960 0.011 0.000 0.257 158 G C -0.333 174.402 174.900 -0.275 0.000 0.983 158 G CA -0.084 44.980 45.100 -0.060 0.000 0.676 158 G HN 0.811 nan 8.290 nan 0.000 0.528 159 W N 0.507 121.785 121.300 -0.035 0.000 2.839 159 W HA 0.576 5.243 4.660 0.011 0.000 0.334 159 W C -0.496 176.000 176.519 -0.040 0.000 1.064 159 W CA -1.053 56.260 57.345 -0.053 0.000 1.236 159 W CB 1.212 30.628 29.460 -0.075 0.000 1.405 159 W HN -0.055 nan 8.180 nan 0.000 0.478 160 D N 3.083 123.568 120.400 0.141 0.000 2.304 160 D HA 0.330 4.977 4.640 0.011 0.000 0.250 160 D C -0.187 176.184 176.300 0.118 0.000 1.107 160 D CA 0.049 54.102 54.000 0.088 0.000 0.885 160 D CB 1.424 42.238 40.800 0.023 0.000 1.192 160 D HN 0.199 nan 8.370 nan 0.000 0.436 161 I N 1.823 122.435 120.570 0.069 0.000 2.354 161 I HA 0.111 4.287 4.170 0.011 0.000 0.292 161 I C 1.150 177.277 176.117 0.016 0.000 0.989 161 I CA -0.408 60.908 61.300 0.027 0.000 1.188 161 I CB 1.724 39.724 38.000 -0.001 0.000 1.342 161 I HN 0.205 nan 8.210 nan 0.000 0.457 162 E N 2.811 123.015 120.200 0.007 0.000 2.162 162 E HA 0.092 4.448 4.350 0.011 0.000 0.193 162 E C -0.298 176.314 176.600 0.019 0.000 0.953 162 E CA 0.532 56.940 56.400 0.013 0.000 0.849 162 E CB 0.522 30.228 29.700 0.011 0.000 0.810 162 E HN 0.712 nan 8.360 nan 0.000 0.470 163 S N -1.093 114.620 115.700 0.022 0.000 2.604 163 S HA 0.251 4.727 4.470 0.011 0.000 0.296 163 S C -1.295 173.389 174.600 0.140 0.000 1.097 163 S CA -0.868 57.371 58.200 0.064 0.000 0.883 163 S CB -0.385 62.844 63.200 0.048 0.000 1.081 163 S HN 0.145 nan 8.310 nan 0.000 0.448 164 F N 3.935 123.873 119.950 -0.020 0.000 2.332 164 F HA 0.566 5.100 4.527 0.011 0.000 0.368 164 F C 0.542 176.358 175.800 0.027 0.000 1.110 164 F CA -0.231 57.769 58.000 0.001 0.000 1.087 164 F CB 0.948 39.950 39.000 0.003 0.000 1.235 164 F HN 0.994 nan 8.300 nan 0.000 0.470 165 T N 2.330 116.988 114.554 0.174 0.000 2.762 165 T HA 0.927 5.284 4.350 0.011 0.000 0.272 165 T C -0.755 173.874 174.700 -0.118 0.000 0.982 165 T CA -0.999 61.081 62.100 -0.033 0.000 1.013 165 T CB 1.917 70.784 68.868 -0.001 0.000 1.309 165 T HN 0.704 nan 8.240 nan 0.000 0.572 166 A N 0.005 122.715 122.820 -0.184 0.000 2.582 166 A HA 0.586 4.913 4.320 0.011 0.000 0.297 166 A C -0.949 176.490 177.584 -0.243 0.000 1.059 166 A CA -0.826 51.018 52.037 -0.323 0.000 0.705 166 A CB 1.189 19.692 19.000 -0.828 0.000 1.279 166 A HN 0.885 nan 8.150 nan 0.000 0.404 167 V N 4.209 124.006 119.914 -0.194 0.000 2.377 167 V HA 0.098 4.224 4.120 0.011 0.000 0.254 167 V C 1.971 177.989 176.094 -0.127 0.000 1.060 167 V CA 0.595 62.828 62.300 -0.111 0.000 1.068 167 V CB -0.211 31.584 31.823 -0.048 0.000 1.113 167 V HN 1.275 nan 8.190 nan 0.000 0.484 168 V N 2.857 122.706 119.914 -0.108 0.000 2.250 168 V HA -0.210 3.917 4.120 0.011 0.000 0.253 168 V C 1.193 177.246 176.094 -0.068 0.000 1.065 168 V CA 1.311 63.558 62.300 -0.089 0.000 1.039 168 V CB -0.696 31.090 31.823 -0.062 0.000 0.647 168 V HN 0.718 nan 8.190 nan 0.000 0.446 169 K N 2.982 123.348 120.400 -0.057 0.000 2.349 169 K HA 0.347 4.674 4.320 0.011 0.000 0.289 169 K C -2.175 174.391 176.600 -0.056 0.000 1.064 169 K CA -1.340 54.916 56.287 -0.052 0.000 0.947 169 K CB 0.636 33.107 32.500 -0.048 0.000 1.007 169 K HN 0.480 nan 8.250 nan 0.000 0.478 170 P HA 0.159 nan 4.420 nan 0.000 0.277 170 P C -1.089 176.146 177.300 -0.107 0.000 1.271 170 P CA -0.637 62.429 63.100 -0.056 0.000 0.795 170 P CB 0.784 32.461 31.700 -0.039 0.000 1.101 171 A N 1.478 124.205 122.820 -0.155 0.000 2.273 171 A HA 0.447 4.774 4.320 0.011 0.000 0.315 171 A C -0.470 176.827 177.584 -0.478 0.000 1.256 171 A CA -0.592 51.232 52.037 -0.356 0.000 0.851 171 A CB -0.296 18.428 19.000 -0.460 0.000 1.172 171 A HN 0.429 nan 8.150 nan 0.000 0.508 172 N N 1.991 120.449 118.700 -0.402 0.000 2.426 172 N HA 0.527 5.274 4.740 0.011 0.000 0.257 172 N C -0.990 174.308 175.510 -0.352 0.000 1.002 172 N CA 0.118 53.003 53.050 -0.276 0.000 0.942 172 N CB 0.419 38.826 38.487 -0.134 0.000 1.112 172 N HN 0.514 nan 8.380 nan 0.000 0.499 173 F N 0.412 120.340 119.950 -0.036 0.000 2.380 173 F HA 0.594 5.128 4.527 0.011 0.000 0.321 173 F C 0.940 176.720 175.800 -0.033 0.000 1.103 173 F CA -1.141 56.835 58.000 -0.039 0.000 1.067 173 F CB 0.967 39.938 39.000 -0.048 0.000 1.265 173 F HN 0.332 nan 8.300 nan 0.000 0.517 174 A N 2.633 125.577 122.820 0.207 0.000 2.412 174 A HA 0.605 4.931 4.320 0.011 0.000 0.334 174 A C -1.400 176.237 177.584 0.088 0.000 1.419 174 A CA -0.364 51.736 52.037 0.104 0.000 0.930 174 A CB 0.025 19.061 19.000 0.061 0.000 1.149 174 A HN 0.556 nan 8.150 nan 0.000 0.515 175 L N 2.212 123.471 121.223 0.061 0.000 2.384 175 L HA 0.429 4.776 4.340 0.011 0.000 0.261 175 L C -0.042 176.825 176.870 -0.004 0.000 1.024 175 L CA 0.210 55.053 54.840 0.005 0.000 0.899 175 L CB -0.349 41.688 42.059 -0.037 0.000 1.243 175 L HN 0.867 nan 8.230 nan 0.000 0.449 176 E N 2.823 123.019 120.200 -0.006 0.000 2.266 176 E HA -0.263 4.093 4.350 0.011 0.000 0.209 176 E C 0.042 176.640 176.600 -0.004 0.000 1.286 176 E CA 0.719 57.114 56.400 -0.009 0.000 0.677 176 E CB -1.049 28.641 29.700 -0.017 0.000 1.173 176 E HN 0.878 nan 8.360 nan 0.000 0.384 177 D N -0.907 119.493 120.400 -0.000 0.000 3.070 177 D HA -0.235 4.412 4.640 0.011 0.000 0.220 177 D C -0.223 176.078 176.300 0.000 0.000 1.176 177 D CA 1.889 55.889 54.000 -0.001 0.000 0.924 177 D CB -0.096 40.702 40.800 -0.004 0.000 1.124 177 D HN 0.405 nan 8.370 nan 0.000 0.411 178 R N -0.440 120.063 120.500 0.005 0.000 2.564 178 R HA 0.459 4.805 4.340 0.011 0.000 0.284 178 R C -1.078 175.233 176.300 0.020 0.000 1.031 178 R CA -1.054 55.051 56.100 0.007 0.000 0.904 178 R CB 1.293 31.594 30.300 0.003 0.000 1.199 178 R HN 0.059 nan 8.270 nan 0.000 0.443 179 L N 0.038 121.274 121.223 0.022 0.000 2.371 179 L HA 0.523 4.869 4.340 0.011 0.000 0.272 179 L C -0.344 176.554 176.870 0.048 0.000 1.124 179 L CA 0.212 55.076 54.840 0.041 0.000 0.816 179 L CB 0.780 42.853 42.059 0.024 0.000 1.129 179 L HN 0.557 nan 8.230 nan 0.000 0.448 180 E N 1.355 121.610 120.200 0.091 0.000 2.264 180 E HA 0.634 4.990 4.350 0.011 0.000 0.260 180 E C -1.094 175.576 176.600 0.116 0.000 0.961 180 E CA -1.018 55.438 56.400 0.093 0.000 0.834 180 E CB 1.897 31.654 29.700 0.095 0.000 1.230 180 E HN 0.693 nan 8.360 nan 0.000 0.412 181 S N 0.882 116.634 115.700 0.086 0.000 2.647 181 S HA 0.268 4.744 4.470 0.011 0.000 0.300 181 S C -1.241 173.412 174.600 0.087 0.000 1.129 181 S CA -0.759 57.477 58.200 0.060 0.000 1.029 181 S CB 0.623 63.832 63.200 0.015 0.000 1.007 181 S HN 0.405 nan 8.310 nan 0.000 0.484 182 K N 5.759 126.232 120.400 0.121 0.000 2.292 182 K HA 0.568 4.894 4.320 0.011 0.000 0.257 182 K C -1.392 175.285 176.600 0.128 0.000 0.940 182 K CA -0.636 55.749 56.287 0.165 0.000 0.811 182 K CB 0.935 33.630 32.500 0.325 0.000 1.120 182 K HN 0.633 nan 8.250 nan 0.000 0.428 183 L N 2.067 123.382 121.223 0.154 0.000 2.322 183 L HA 0.344 4.691 4.340 0.011 0.000 0.269 183 L C -0.598 176.402 176.870 0.218 0.000 1.012 183 L CA -0.919 53.994 54.840 0.122 0.000 0.815 183 L CB 1.789 43.897 42.059 0.081 0.000 1.295 183 L HN 0.701 nan 8.230 nan 0.000 0.438 184 D N 0.686 121.139 120.400 0.088 0.000 2.464 184 D HA 0.225 4.872 4.640 0.011 0.000 0.243 184 D C -1.260 175.024 176.300 -0.027 0.000 1.104 184 D CA -0.236 53.821 54.000 0.096 0.000 0.883 184 D CB 0.404 41.305 40.800 0.169 0.000 1.050 184 D HN 0.111 nan 8.370 nan 0.000 0.524 185 Y N 2.088 122.404 120.300 0.026 0.000 2.404 185 Y HA 0.265 4.821 4.550 0.011 0.000 0.344 185 Y C 0.716 176.747 175.900 0.218 0.000 0.995 185 Y CA -0.194 57.996 58.100 0.150 0.000 1.201 185 Y CB 1.030 39.641 38.460 0.252 0.000 1.151 185 Y HN 0.187 nan 8.280 nan 0.000 0.517 186 Q N 3.721 123.717 119.800 0.326 0.000 2.314 186 Q HA 0.358 4.705 4.340 0.011 0.000 0.259 186 Q C -1.355 174.760 176.000 0.192 0.000 0.951 186 Q CA -0.980 54.906 55.803 0.138 0.000 0.909 186 Q CB 1.767 30.535 28.738 0.051 0.000 1.236 186 Q HN 0.479 nan 8.270 nan 0.000 0.444 187 L N 3.845 125.004 121.223 -0.107 0.000 2.294 187 L HA 0.369 4.715 4.340 0.011 0.000 0.283 187 L C -0.931 175.777 176.870 -0.270 0.000 1.015 187 L CA -0.145 54.544 54.840 -0.252 0.000 0.831 187 L CB 0.831 42.575 42.059 -0.525 0.000 1.217 187 L HN 0.426 nan 8.230 nan 0.000 0.420 188 R N 6.345 126.751 120.500 -0.157 0.000 2.265 188 R HA 0.648 4.994 4.340 0.011 0.000 0.319 188 R C -0.747 175.484 176.300 -0.115 0.000 1.006 188 R CA -0.466 55.553 56.100 -0.136 0.000 0.880 188 R CB 1.277 31.538 30.300 -0.065 0.000 1.077 188 R HN 0.822 nan 8.270 nan 0.000 0.454 189 I N -1.640 118.868 120.570 -0.104 0.000 2.865 189 I HA 0.530 4.707 4.170 0.011 0.000 0.302 189 I C -0.366 175.856 176.117 0.175 0.000 1.140 189 I CA -0.902 60.407 61.300 0.016 0.000 1.021 189 I CB 2.445 40.399 38.000 -0.076 0.000 1.233 189 I HN 0.408 nan 8.210 nan 0.000 0.427 190 S N 3.412 119.257 115.700 0.242 0.000 2.503 190 S HA 0.581 5.058 4.470 0.011 0.000 0.301 190 S C -0.431 174.240 174.600 0.119 0.000 1.087 190 S CA -0.804 57.511 58.200 0.193 0.000 1.042 190 S CB 1.900 65.154 63.200 0.090 0.000 1.043 190 S HN 0.892 nan 8.310 nan 0.000 0.489 191 R N 1.967 122.323 120.500 -0.240 0.000 2.539 191 R HA 0.219 4.566 4.340 0.011 0.000 0.275 191 R C -0.182 175.823 176.300 -0.492 0.000 1.077 191 R CA -0.096 55.490 56.100 -0.857 0.000 1.097 191 R CB 0.338 29.953 30.300 -1.141 0.000 1.018 191 R HN 0.777 nan 8.270 nan 0.000 0.483 192 Q N 4.246 123.694 119.800 -0.587 0.000 2.837 192 Q HA 0.051 4.397 4.340 0.011 0.000 0.235 192 Q C -1.064 174.589 176.000 -0.578 0.000 1.348 192 Q CA -0.306 55.209 55.803 -0.481 0.000 0.990 192 Q CB -0.011 28.526 28.738 -0.335 0.000 1.570 192 Q HN 0.471 nan 8.270 nan 0.000 0.575 193 Y N -0.622 119.334 120.300 -0.574 0.000 2.497 193 Y HA 0.229 4.785 4.550 0.011 0.000 0.334 193 Y C 0.316 176.125 175.900 -0.151 0.000 1.199 193 Y CA -0.349 57.316 58.100 -0.726 0.000 1.425 193 Y CB 0.320 38.304 38.460 -0.793 0.000 1.291 193 Y HN 0.509 nan 8.280 nan 0.000 0.562 194 F N 0.407 120.244 119.950 -0.189 0.000 1.771 194 F HA -0.173 4.361 4.527 0.011 0.000 0.252 194 F C 1.676 177.519 175.800 0.072 0.000 1.272 194 F CA 0.914 58.873 58.000 -0.069 0.000 1.227 194 F CB -1.021 37.835 39.000 -0.239 0.000 2.086 194 F HN 0.409 nan 8.300 nan 0.000 0.104 195 S N 0.866 116.740 115.700 0.289 0.000 2.528 195 S HA -0.161 4.315 4.470 0.011 0.000 0.244 195 S C 1.390 176.085 174.600 0.159 0.000 0.982 195 S CA 1.476 59.787 58.200 0.186 0.000 0.953 195 S CB -0.959 62.416 63.200 0.293 0.000 0.754 195 S HN 0.569 nan 8.310 nan 0.000 0.529 196 Y N 0.950 121.175 120.300 -0.124 0.000 2.457 196 Y HA 0.274 4.831 4.550 0.011 0.000 0.292 196 Y C 1.898 177.722 175.900 -0.128 0.000 1.125 196 Y CA -0.649 57.373 58.100 -0.130 0.000 1.254 196 Y CB -0.526 37.808 38.460 -0.210 0.000 1.012 196 Y HN 0.287 nan 8.280 nan 0.000 0.555 197 I N 0.071 120.622 120.570 -0.031 0.000 2.270 197 I HA -0.101 4.075 4.170 0.011 0.000 0.239 197 I C -0.690 175.328 176.117 -0.166 0.000 1.080 197 I CA 0.667 61.905 61.300 -0.102 0.000 1.383 197 I CB -1.287 36.633 38.000 -0.135 0.000 1.097 197 I HN -0.045 nan 8.210 nan 0.000 0.420 198 P HA -0.015 nan 4.420 nan 0.000 0.234 198 P C 0.599 177.853 177.300 -0.077 0.000 1.167 198 P CA 1.230 64.245 63.100 -0.143 0.000 0.763 198 P CB 0.018 31.627 31.700 -0.152 0.000 0.835 199 N N -1.851 116.804 118.700 -0.075 0.000 2.382 199 N HA 0.151 4.898 4.740 0.011 0.000 0.200 199 N C 0.999 176.532 175.510 0.037 0.000 1.122 199 N CA 0.422 53.466 53.050 -0.011 0.000 0.870 199 N CB 0.798 39.268 38.487 -0.029 0.000 1.176 199 N HN 0.081 nan 8.380 nan 0.000 0.474 200 I N 0.272 120.805 120.570 -0.061 0.000 3.990 200 I HA 0.115 4.292 4.170 0.011 0.000 0.275 200 I C 1.814 177.793 176.117 -0.230 0.000 1.157 200 I CA 0.125 61.382 61.300 -0.073 0.000 1.338 200 I CB -0.273 37.687 38.000 -0.066 0.000 1.588 200 I HN -0.187 nan 8.210 nan 0.000 0.441 201 I N 1.562 122.040 120.570 -0.153 0.000 2.110 201 I HA -0.205 3.972 4.170 0.011 0.000 0.236 201 I C 2.744 178.673 176.117 -0.314 0.000 1.068 201 I CA 1.512 62.720 61.300 -0.152 0.000 1.333 201 I CB -1.020 36.971 38.000 -0.015 0.000 1.054 201 I HN 0.143 nan 8.210 nan 0.000 0.402 202 L N 0.639 121.656 121.223 -0.342 0.000 1.970 202 L HA -0.181 4.165 4.340 0.011 0.000 0.212 202 L C 0.114 176.517 176.870 -0.778 0.000 1.071 202 L CA 2.301 56.783 54.840 -0.596 0.000 0.751 202 L CB -2.336 39.419 42.059 -0.507 0.000 0.889 202 L HN 0.152 nan 8.230 nan 0.000 0.432 203 P HA -0.218 nan 4.420 nan 0.000 0.216 203 P C 1.939 178.794 177.300 -0.741 0.000 1.153 203 P CA 1.597 64.407 63.100 -0.483 0.000 0.858 203 P CB -0.043 31.459 31.700 -0.331 0.000 0.789 204 M N -1.659 117.375 119.600 -0.944 0.000 2.149 204 M HA -0.168 4.318 4.480 0.011 0.000 0.261 204 M C 1.928 177.903 176.300 -0.543 0.000 1.064 204 M CA 1.724 56.542 55.300 -0.803 0.000 1.102 204 M CB -0.574 31.676 32.600 -0.584 0.000 1.369 204 M HN -0.063 nan 8.290 nan 0.000 0.408 205 L N -1.099 119.752 121.223 -0.620 0.000 2.005 205 L HA -0.203 4.144 4.340 0.011 0.000 0.207 205 L C 2.205 178.472 176.870 -1.004 0.000 1.072 205 L CA 1.496 55.840 54.840 -0.826 0.000 0.744 205 L CB -0.655 40.965 42.059 -0.733 0.000 0.895 205 L HN 0.255 nan 8.230 nan 0.000 0.433 206 F N 0.542 120.123 119.950 -0.614 0.000 2.087 206 F HA -0.347 4.187 4.527 0.011 0.000 0.299 206 F C 2.514 178.097 175.800 -0.362 0.000 1.100 206 F CA 1.438 59.201 58.000 -0.394 0.000 1.226 206 F CB -0.499 38.388 39.000 -0.187 0.000 0.983 206 F HN 0.160 nan 8.300 nan 0.000 0.479 207 I N -1.031 119.459 120.570 -0.134 0.000 2.361 207 I HA -0.234 3.942 4.170 0.011 0.000 0.251 207 I C 2.248 178.217 176.117 -0.246 0.000 1.133 207 I CA 1.292 62.529 61.300 -0.106 0.000 1.413 207 I CB -0.661 37.332 38.000 -0.012 0.000 1.073 207 I HN 0.148 nan 8.210 nan 0.000 0.424 208 L N 0.405 121.336 121.223 -0.487 0.000 2.141 208 L HA -0.083 4.263 4.340 0.011 0.000 0.209 208 L C 2.114 178.376 176.870 -1.013 0.000 1.094 208 L CA 1.826 56.168 54.840 -0.830 0.000 0.763 208 L CB -0.600 40.861 42.059 -0.998 0.000 0.908 208 L HN 0.122 nan 8.230 nan 0.000 0.437 209 F N -0.084 119.474 119.950 -0.653 0.000 2.118 209 F HA -0.020 4.513 4.527 0.010 0.000 0.293 209 F C 2.372 177.981 175.800 -0.319 0.000 1.102 209 F CA 0.928 58.627 58.000 -0.502 0.000 1.247 209 F CB -1.152 37.800 39.000 -0.080 0.000 1.017 209 F HN -0.011 nan 8.300 nan 0.000 0.475 210 I N -0.038 120.505 120.570 -0.045 0.000 2.248 210 I HA -0.354 3.822 4.170 0.011 0.000 0.248 210 I C 2.689 178.726 176.117 -0.133 0.000 1.107 210 I CA 1.541 62.799 61.300 -0.070 0.000 1.373 210 I CB -0.790 37.176 38.000 -0.056 0.000 1.055 210 I HN 0.209 nan 8.210 nan 0.000 0.418 211 S N 2.060 117.597 115.700 -0.272 0.000 2.372 211 S HA -0.233 4.243 4.470 0.011 0.000 0.227 211 S C 1.423 175.890 174.600 -0.222 0.000 1.044 211 S CA 2.001 60.005 58.200 -0.326 0.000 1.050 211 S CB -0.540 62.206 63.200 -0.757 0.000 0.901 211 S HN 0.683 nan 8.310 nan 0.000 0.447 212 W N 0.733 121.840 121.300 -0.321 0.000 3.067 212 W HA 0.595 5.260 4.660 0.009 0.000 0.417 212 W C 1.244 177.502 176.519 -0.435 0.000 1.029 212 W CA -0.563 56.423 57.345 -0.598 0.000 1.992 212 W CB -1.482 27.654 29.460 -0.540 0.000 1.122 212 W HN 0.067 nan 8.180 nan 0.000 0.681 213 T N 1.178 115.742 114.554 0.015 0.000 3.051 213 T HA 0.026 4.383 4.350 0.011 0.000 0.269 213 T C 1.751 176.498 174.700 0.078 0.000 1.127 213 T CA 1.745 63.821 62.100 -0.041 0.000 1.107 213 T CB -0.121 68.706 68.868 -0.069 0.000 0.898 213 T HN 0.313 nan 8.240 nan 0.000 0.517 214 A N -0.676 122.127 122.820 -0.030 0.000 2.278 214 A HA 0.347 4.673 4.320 0.011 0.000 0.212 214 A C 1.453 179.163 177.584 0.211 0.000 1.213 214 A CA -0.039 52.028 52.037 0.050 0.000 0.840 214 A CB -0.691 18.303 19.000 -0.010 0.000 0.866 214 A HN 0.665 nan 8.150 nan 0.000 0.489 215 F N -2.137 118.037 119.950 0.374 0.000 2.569 215 F HA -0.003 4.530 4.527 0.009 0.000 0.295 215 F C 1.328 177.188 175.800 0.099 0.000 1.115 215 F CA -0.237 57.863 58.000 0.166 0.000 1.450 215 F CB 0.158 39.179 39.000 0.035 0.000 1.107 215 F HN 0.444 nan 8.300 nan 0.000 0.563 216 W N 1.169 122.549 121.300 0.134 0.000 3.121 216 W HA 0.315 4.980 4.660 0.009 0.000 0.441 216 W C 0.357 176.909 176.519 0.055 0.000 0.878 216 W CA -0.102 57.286 57.345 0.072 0.000 2.101 216 W CB 0.233 29.722 29.460 0.048 0.000 1.067 216 W HN -0.211 nan 8.180 nan 0.000 0.834 217 S N -0.848 114.998 115.700 0.244 0.000 2.556 217 S HA 0.417 4.894 4.470 0.011 0.000 0.271 217 S C 0.599 175.278 174.600 0.133 0.000 1.135 217 S CA -0.305 57.995 58.200 0.167 0.000 0.858 217 S CB 1.865 65.157 63.200 0.153 0.000 1.114 217 S HN -0.038 nan 8.310 nan 0.000 0.468 218 T N 1.582 116.203 114.554 0.111 0.000 3.042 218 T HA 0.142 4.499 4.350 0.011 0.000 0.245 218 T C 0.803 175.592 174.700 0.150 0.000 1.029 218 T CA 0.624 62.789 62.100 0.107 0.000 1.120 218 T CB -0.250 68.663 68.868 0.074 0.000 0.917 218 T HN 0.831 nan 8.240 nan 0.000 0.467 219 S N 1.728 117.510 115.700 0.138 0.000 2.525 219 S HA 0.110 4.586 4.470 0.011 0.000 0.285 219 S C 0.631 175.349 174.600 0.198 0.000 1.283 219 S CA -0.611 57.682 58.200 0.156 0.000 1.072 219 S CB 0.318 63.580 63.200 0.103 0.000 0.867 219 S HN 0.303 nan 8.310 nan 0.000 0.492 220 Y N 2.503 122.838 120.300 0.058 0.000 2.243 220 Y HA 0.020 4.575 4.550 0.007 0.000 0.293 220 Y C 2.355 178.239 175.900 -0.027 0.000 1.124 220 Y CA 1.617 59.699 58.100 -0.030 0.000 1.159 220 Y CB -0.361 37.952 38.460 -0.245 0.000 1.008 220 Y HN 0.799 nan 8.280 nan 0.000 0.527 221 E N 0.467 120.686 120.200 0.033 0.000 2.130 221 E HA -0.181 4.175 4.350 0.011 0.000 0.196 221 E C 1.912 178.476 176.600 -0.060 0.000 0.998 221 E CA 1.374 57.749 56.400 -0.041 0.000 0.806 221 E CB -0.337 29.377 29.700 0.024 0.000 0.738 221 E HN 0.476 nan 8.360 nan 0.000 0.459 222 A N -0.245 122.568 122.820 -0.012 0.000 2.308 222 A HA 0.094 4.420 4.320 0.011 0.000 0.217 222 A C 1.456 179.032 177.584 -0.014 0.000 1.216 222 A CA 0.106 52.138 52.037 -0.008 0.000 0.864 222 A CB 0.026 19.038 19.000 0.021 0.000 0.902 222 A HN 0.065 nan 8.150 nan 0.000 0.499 223 N N -0.593 118.090 118.700 -0.028 0.000 2.280 223 N HA 0.033 4.780 4.740 0.011 0.000 0.192 223 N C 1.478 176.930 175.510 -0.096 0.000 1.109 223 N CA 1.199 54.241 53.050 -0.013 0.000 0.855 223 N CB 0.705 39.243 38.487 0.085 0.000 0.974 223 N HN 0.427 nan 8.380 nan 0.000 0.482 224 V N -3.567 116.226 119.914 -0.201 0.000 2.627 224 V HA 0.098 4.225 4.120 0.011 0.000 0.239 224 V C 1.741 177.775 176.094 -0.100 0.000 1.077 224 V CA 0.946 63.124 62.300 -0.203 0.000 1.103 224 V CB -1.034 30.575 31.823 -0.358 0.000 0.802 224 V HN -0.044 nan 8.190 nan 0.000 0.482 225 T N 1.751 116.250 114.554 -0.092 0.000 2.946 225 T HA -0.090 4.267 4.350 0.011 0.000 0.270 225 T C 1.597 176.282 174.700 -0.026 0.000 1.129 225 T CA 1.914 63.986 62.100 -0.047 0.000 1.103 225 T CB -0.314 68.531 68.868 -0.038 0.000 0.839 225 T HN 0.290 nan 8.240 nan 0.000 0.544 226 L N 0.198 121.403 121.223 -0.030 0.000 2.327 226 L HA 0.138 4.485 4.340 0.011 0.000 0.192 226 L C 2.541 179.408 176.870 -0.005 0.000 1.158 226 L CA 0.965 55.794 54.840 -0.018 0.000 0.813 226 L CB -0.841 41.206 42.059 -0.019 0.000 1.021 226 L HN 0.105 nan 8.230 nan 0.000 0.481 227 V N -0.446 119.466 119.914 -0.004 0.000 2.407 227 V HA -0.208 3.919 4.120 0.011 0.000 0.248 227 V C 2.555 178.720 176.094 0.117 0.000 1.055 227 V CA 1.176 63.495 62.300 0.031 0.000 1.049 227 V CB -0.589 31.262 31.823 0.046 0.000 0.662 227 V HN 0.212 nan 8.190 nan 0.000 0.455 228 V N -0.368 119.586 119.914 0.066 0.000 2.283 228 V HA -0.194 3.933 4.120 0.011 0.000 0.243 228 V C 2.639 178.774 176.094 0.069 0.000 1.039 228 V CA 2.200 64.544 62.300 0.073 0.000 1.016 228 V CB -0.471 31.364 31.823 0.020 0.000 0.650 228 V HN 0.531 nan 8.190 nan 0.000 0.449 229 S N 0.259 115.984 115.700 0.041 0.000 2.387 229 S HA -0.236 4.241 4.470 0.011 0.000 0.230 229 S C 2.157 176.795 174.600 0.063 0.000 1.035 229 S CA 2.144 60.366 58.200 0.036 0.000 1.014 229 S CB -0.396 62.815 63.200 0.017 0.000 0.836 229 S HN 0.902 nan 8.310 nan 0.000 0.466 230 T N 0.347 114.964 114.554 0.106 0.000 2.812 230 T HA 0.026 4.382 4.350 0.011 0.000 0.264 230 T C 1.749 176.557 174.700 0.180 0.000 1.042 230 T CA 0.935 63.137 62.100 0.169 0.000 1.140 230 T CB -0.587 68.397 68.868 0.194 0.000 0.870 230 T HN 0.223 nan 8.240 nan 0.000 0.445 231 L N 0.992 122.315 121.223 0.167 0.000 2.079 231 L HA 0.059 4.405 4.340 0.011 0.000 0.210 231 L C 2.361 179.172 176.870 -0.098 0.000 1.081 231 L CA 1.318 56.026 54.840 -0.220 0.000 0.752 231 L CB -0.797 41.222 42.059 -0.066 0.000 0.896 231 L HN 0.334 nan 8.230 nan 0.000 0.433 232 I N -0.548 120.023 120.570 0.001 0.000 2.069 232 I HA -0.396 3.780 4.170 0.011 0.000 0.237 232 I C 2.528 178.651 176.117 0.009 0.000 1.053 232 I CA 1.590 62.895 61.300 0.009 0.000 1.311 232 I CB -0.635 37.374 38.000 0.014 0.000 1.030 232 I HN 0.391 nan 8.210 nan 0.000 0.398 233 A N -0.464 122.380 122.820 0.040 0.000 2.093 233 A HA -0.341 3.985 4.320 0.011 0.000 0.222 233 A C 2.045 179.727 177.584 0.163 0.000 1.162 233 A CA 2.381 54.470 52.037 0.086 0.000 0.655 233 A CB -1.080 18.000 19.000 0.133 0.000 0.805 233 A HN 0.650 nan 8.150 nan 0.000 0.461 234 H N -0.447 118.593 119.070 -0.049 0.000 2.372 234 H HA 0.075 4.638 4.556 0.011 0.000 0.301 234 H C 1.698 176.960 175.328 -0.110 0.000 1.065 234 H CA 1.655 57.625 56.048 -0.130 0.000 1.364 234 H CB -0.203 29.232 29.762 -0.546 0.000 1.406 234 H HN 0.432 nan 8.280 nan 0.000 0.521 235 I N 0.487 121.008 120.570 -0.081 0.000 2.264 235 I HA -0.277 3.900 4.170 0.011 0.000 0.248 235 I C 2.704 178.752 176.117 -0.114 0.000 1.111 235 I CA 1.056 62.328 61.300 -0.047 0.000 1.382 235 I CB -0.537 37.485 38.000 0.038 0.000 1.060 235 I HN 0.396 nan 8.210 nan 0.000 0.418 236 A N 0.785 123.518 122.820 -0.145 0.000 1.948 236 A HA -0.217 4.109 4.320 0.011 0.000 0.220 236 A C 2.065 179.379 177.584 -0.450 0.000 1.177 236 A CA 1.842 53.706 52.037 -0.289 0.000 0.636 236 A CB -0.940 17.851 19.000 -0.348 0.000 0.815 236 A HN 0.406 nan 8.150 nan 0.000 0.449 237 F N -0.736 119.069 119.950 -0.242 0.000 2.270 237 F HA 0.018 4.551 4.527 0.010 0.000 0.295 237 F C 2.127 177.756 175.800 -0.286 0.000 1.087 237 F CA 1.027 58.863 58.000 -0.273 0.000 1.365 237 F CB -0.515 38.297 39.000 -0.314 0.000 1.056 237 F HN 0.311 nan 8.300 nan 0.000 0.506 238 N N 0.959 119.531 118.700 -0.214 0.000 2.104 238 N HA -0.188 4.559 4.740 0.011 0.000 0.190 238 N C 1.689 177.162 175.510 -0.061 0.000 1.024 238 N CA 1.431 54.407 53.050 -0.123 0.000 0.853 238 N CB -0.268 38.208 38.487 -0.018 0.000 1.008 238 N HN 0.248 nan 8.380 nan 0.000 0.424 239 I N -0.545 119.972 120.570 -0.088 0.000 2.584 239 I HA -0.085 4.092 4.170 0.011 0.000 0.255 239 I C 1.754 177.808 176.117 -0.106 0.000 1.145 239 I CA 0.197 61.448 61.300 -0.082 0.000 1.462 239 I CB 0.037 37.988 38.000 -0.082 0.000 1.102 239 I HN 0.226 nan 8.210 nan 0.000 0.433 240 L N -0.239 120.899 121.223 -0.142 0.000 2.141 240 L HA -0.136 4.210 4.340 0.011 0.000 0.209 240 L C 2.097 178.907 176.870 -0.100 0.000 1.094 240 L CA 1.683 56.435 54.840 -0.146 0.000 0.763 240 L CB -0.111 41.820 42.059 -0.214 0.000 0.908 240 L HN -0.003 nan 8.230 nan 0.000 0.437 241 V N -1.322 118.548 119.914 -0.073 0.000 2.575 241 V HA -0.093 4.033 4.120 0.011 0.000 0.242 241 V C 2.261 178.294 176.094 -0.101 0.000 1.045 241 V CA 1.151 63.420 62.300 -0.050 0.000 1.065 241 V CB -0.257 31.575 31.823 0.016 0.000 0.717 241 V HN 0.452 nan 8.190 nan 0.000 0.467 242 E N -0.071 120.077 120.200 -0.087 0.000 2.396 242 E HA -0.206 4.150 4.350 0.011 0.000 0.200 242 E C 2.004 178.525 176.600 -0.132 0.000 1.023 242 E CA 1.443 57.779 56.400 -0.106 0.000 0.857 242 E CB 0.121 29.783 29.700 -0.063 0.000 0.775 242 E HN 0.555 nan 8.360 nan 0.000 0.525 243 T N 0.137 114.620 114.554 -0.119 0.000 2.837 243 T HA 0.021 4.377 4.350 0.011 0.000 0.248 243 T C 1.107 175.733 174.700 -0.123 0.000 1.033 243 T CA 0.263 62.297 62.100 -0.109 0.000 1.150 243 T CB 0.010 68.825 68.868 -0.088 0.000 0.865 243 T HN 0.118 nan 8.240 nan 0.000 0.425 244 N N 1.837 120.465 118.700 -0.120 0.000 2.906 244 N HA 0.216 4.962 4.740 0.011 0.000 0.282 244 N C -1.202 174.174 175.510 -0.223 0.000 1.293 244 N CA 0.146 53.134 53.050 -0.103 0.000 1.059 244 N CB -0.003 38.468 38.487 -0.027 0.000 1.388 244 N HN 0.165 nan 8.380 nan 0.000 0.533 245 L N 0.663 121.699 121.223 -0.312 0.000 2.666 245 L HA 0.337 4.684 4.340 0.011 0.000 0.259 245 L C -2.451 174.160 176.870 -0.433 0.000 0.919 245 L CA -1.349 53.153 54.840 -0.563 0.000 0.927 245 L CB 2.372 44.003 42.059 -0.714 0.000 1.423 245 L HN -0.025 nan 8.230 nan 0.000 0.426 246 P HA 0.185 nan 4.420 nan 0.000 0.274 246 P C -0.990 176.159 177.300 -0.251 0.000 1.246 246 P CA -0.500 62.440 63.100 -0.267 0.000 0.795 246 P CB 0.548 32.153 31.700 -0.159 0.000 1.006 247 K N 1.309 121.613 120.400 -0.160 0.000 2.081 247 K HA 0.103 4.429 4.320 0.011 0.000 0.230 247 K C 0.364 176.862 176.600 -0.170 0.000 1.199 247 K CA 0.247 56.444 56.287 -0.150 0.000 1.130 247 K CB -1.548 30.894 32.500 -0.097 0.000 1.386 247 K HN 0.521 nan 8.250 nan 0.000 0.280 248 T N -0.392 113.990 114.554 -0.287 0.000 2.934 248 T HA 0.094 4.451 4.350 0.011 0.000 0.306 248 T C -1.083 173.385 174.700 -0.387 0.000 1.042 248 T CA -1.007 60.799 62.100 -0.490 0.000 1.145 248 T CB 0.745 69.049 68.868 -0.939 0.000 0.982 248 T HN 0.229 nan 8.240 nan 0.000 0.544 249 P HA 0.145 nan 4.420 nan 0.000 0.249 249 P C -0.305 177.019 177.300 0.040 0.000 1.229 249 P CA 0.113 63.189 63.100 -0.041 0.000 0.788 249 P CB -0.203 31.545 31.700 0.079 0.000 1.072 250 Y N -1.982 118.345 120.300 0.046 0.000 2.772 250 Y HA 0.784 5.340 4.550 0.011 0.000 0.324 250 Y C 0.023 175.963 175.900 0.067 0.000 1.169 250 Y CA -2.264 55.870 58.100 0.058 0.000 1.198 250 Y CB 0.105 38.604 38.460 0.066 0.000 1.402 250 Y HN -0.357 nan 8.280 nan 0.000 0.577 251 M N 2.023 121.816 119.600 0.322 0.000 2.205 251 M HA 0.431 4.918 4.480 0.011 0.000 0.344 251 M C -0.823 175.699 176.300 0.370 0.000 1.085 251 M CA -0.309 55.142 55.300 0.251 0.000 1.001 251 M CB 1.442 34.181 32.600 0.233 0.000 1.626 251 M HN 0.847 nan 8.290 nan 0.000 0.442 252 T N 2.604 117.321 114.554 0.272 0.000 2.860 252 T HA 0.087 4.444 4.350 0.011 0.000 0.299 252 T C 0.600 175.588 174.700 0.481 0.000 1.045 252 T CA -0.287 62.004 62.100 0.319 0.000 1.071 252 T CB 0.375 69.391 68.868 0.246 0.000 0.985 252 T HN 0.701 nan 8.240 nan 0.000 0.537 253 Y N 1.915 122.437 120.300 0.370 0.000 2.163 253 Y HA -0.130 4.427 4.550 0.011 0.000 0.288 253 Y C 2.640 178.865 175.900 0.543 0.000 1.136 253 Y CA 2.191 60.720 58.100 0.714 0.000 1.147 253 Y CB -1.132 37.718 38.460 0.650 0.000 0.987 253 Y HN 0.772 nan 8.280 nan 0.000 0.509 254 T N -1.328 113.456 114.554 0.383 0.000 2.867 254 T HA -0.049 4.308 4.350 0.011 0.000 0.268 254 T C 2.094 176.896 174.700 0.170 0.000 1.057 254 T CA 1.025 63.257 62.100 0.221 0.000 1.136 254 T CB -1.017 68.088 68.868 0.395 0.000 0.874 254 T HN 0.491 nan 8.240 nan 0.000 0.466 255 G N 0.963 109.891 108.800 0.212 0.000 2.484 255 G HA2 0.154 4.121 3.960 0.011 0.000 0.218 255 G HA3 0.154 4.121 3.960 0.011 0.000 0.218 255 G C 1.643 176.662 174.900 0.198 0.000 1.130 255 G CA 0.635 45.839 45.100 0.174 0.000 0.784 255 G HN 0.620 nan 8.290 nan 0.000 0.543 256 A N 1.687 124.618 122.820 0.186 0.000 1.826 256 A HA 0.076 4.403 4.320 0.011 0.000 0.214 256 A C 2.388 180.042 177.584 0.118 0.000 1.212 256 A CA 1.404 53.526 52.037 0.142 0.000 0.605 256 A CB -0.601 18.459 19.000 0.100 0.000 0.861 256 A HN 0.679 nan 8.150 nan 0.000 0.447 257 I N -2.284 118.257 120.570 -0.049 0.000 2.567 257 I HA -0.112 4.065 4.170 0.011 0.000 0.257 257 I C 2.082 178.237 176.117 0.063 0.000 1.184 257 I CA 1.562 62.826 61.300 -0.060 0.000 1.451 257 I CB -0.202 37.674 38.000 -0.207 0.000 1.089 257 I HN 0.316 nan 8.210 nan 0.000 0.441 258 I N 0.008 120.651 120.570 0.121 0.000 2.830 258 I HA -0.190 3.987 4.170 0.011 0.000 0.263 258 I C 2.054 178.362 176.117 0.318 0.000 1.230 258 I CA 1.119 62.525 61.300 0.177 0.000 1.480 258 I CB 0.069 38.146 38.000 0.128 0.000 1.095 258 I HN 0.397 nan 8.210 nan 0.000 0.455 259 F N -0.069 120.003 119.950 0.203 0.000 2.559 259 F HA 0.028 4.562 4.527 0.012 0.000 0.286 259 F C 2.147 178.089 175.800 0.235 0.000 1.108 259 F CA 0.403 58.597 58.000 0.323 0.000 1.436 259 F CB 0.014 39.141 39.000 0.211 0.000 1.130 259 F HN -0.121 nan 8.300 nan 0.000 0.584 260 M N 0.309 120.103 119.600 0.324 0.000 2.213 260 M HA -0.171 4.315 4.480 0.011 0.000 0.263 260 M C 1.711 178.029 176.300 0.029 0.000 1.062 260 M CA 1.537 56.941 55.300 0.172 0.000 1.105 260 M CB -0.317 32.326 32.600 0.072 0.000 1.385 260 M HN 0.193 nan 8.290 nan 0.000 0.417 261 I N 0.094 120.646 120.570 -0.030 0.000 2.179 261 I HA -0.276 3.901 4.170 0.011 0.000 0.242 261 I C 2.118 178.183 176.117 -0.087 0.000 1.088 261 I CA 1.456 62.667 61.300 -0.147 0.000 1.357 261 I CB -1.877 35.945 38.000 -0.296 0.000 1.051 261 I HN 0.269 nan 8.210 nan 0.000 0.409 262 Y N 0.507 120.679 120.300 -0.213 0.000 2.219 262 Y HA -0.273 4.284 4.550 0.010 0.000 0.283 262 Y C 2.357 178.243 175.900 -0.023 0.000 1.191 262 Y CA 1.186 59.142 58.100 -0.239 0.000 1.199 262 Y CB -0.518 37.709 38.460 -0.389 0.000 0.972 262 Y HN 0.097 nan 8.280 nan 0.000 0.527 263 L N -2.003 119.336 121.223 0.192 0.000 2.023 263 L HA -0.153 4.194 4.340 0.011 0.000 0.205 263 L C 1.943 179.055 176.870 0.403 0.000 1.073 263 L CA 1.445 56.465 54.840 0.299 0.000 0.745 263 L CB -1.705 40.545 42.059 0.318 0.000 0.900 263 L HN 0.110 nan 8.230 nan 0.000 0.435 264 F N -1.763 118.233 119.950 0.076 0.000 2.664 264 F HA -0.177 4.357 4.527 0.011 0.000 0.297 264 F C 1.967 177.771 175.800 0.005 0.000 1.164 264 F CA 0.517 58.497 58.000 -0.034 0.000 1.472 264 F CB -1.005 37.983 39.000 -0.021 0.000 1.108 264 F HN 0.105 nan 8.300 nan 0.000 0.596 265 Y N -3.295 117.115 120.300 0.183 0.000 2.524 265 Y HA 0.033 4.590 4.550 0.010 0.000 0.270 265 Y C 2.078 178.119 175.900 0.235 0.000 1.094 265 Y CA 0.061 58.248 58.100 0.145 0.000 1.276 265 Y CB -0.372 38.110 38.460 0.038 0.000 1.130 265 Y HN -0.010 nan 8.280 nan 0.000 0.536 266 F N 0.056 120.156 119.950 0.251 0.000 2.149 266 F HA -0.094 4.441 4.527 0.013 0.000 0.294 266 F C 2.314 178.224 175.800 0.184 0.000 1.095 266 F CA 1.372 59.481 58.000 0.182 0.000 1.276 266 F CB -0.561 38.513 39.000 0.124 0.000 1.023 266 F HN -0.118 nan 8.300 nan 0.000 0.480 267 V N -1.127 118.913 119.914 0.210 0.000 2.809 267 V HA 0.049 4.175 4.120 0.011 0.000 0.256 267 V C 2.274 178.631 176.094 0.439 0.000 1.080 267 V CA 1.288 63.700 62.300 0.187 0.000 1.102 267 V CB -1.673 30.224 31.823 0.123 0.000 0.705 267 V HN 0.279 nan 8.190 nan 0.000 0.475 268 A N 0.437 123.571 122.820 0.523 0.000 1.877 268 A HA -0.072 4.255 4.320 0.011 0.000 0.216 268 A C 2.328 180.130 177.584 0.364 0.000 1.186 268 A CA 2.089 54.549 52.037 0.705 0.000 0.620 268 A CB -0.877 18.443 19.000 0.533 0.000 0.822 268 A HN 0.451 nan 8.150 nan 0.000 0.443 269 V N 0.201 120.238 119.914 0.206 0.000 3.141 269 V HA -0.126 4.001 4.120 0.011 0.000 0.265 269 V C 2.178 178.292 176.094 0.034 0.000 1.126 269 V CA 0.946 63.309 62.300 0.106 0.000 1.141 269 V CB -0.422 31.444 31.823 0.071 0.000 0.743 269 V HN 0.466 nan 8.190 nan 0.000 0.492 270 I N -0.124 120.440 120.570 -0.011 0.000 2.235 270 I HA -0.088 4.089 4.170 0.011 0.000 0.241 270 I C 2.583 178.737 176.117 0.062 0.000 1.085 270 I CA 1.379 62.651 61.300 -0.047 0.000 1.378 270 I CB -0.991 36.957 38.000 -0.087 0.000 1.076 270 I HN 0.369 nan 8.210 nan 0.000 0.415 271 E N 1.352 121.628 120.200 0.126 0.000 2.038 271 E HA -0.196 4.160 4.350 0.011 0.000 0.195 271 E C 2.142 178.822 176.600 0.133 0.000 1.000 271 E CA 2.516 58.968 56.400 0.088 0.000 0.803 271 E CB -0.191 29.519 29.700 0.016 0.000 0.750 271 E HN 0.337 nan 8.360 nan 0.000 0.448 272 V N -0.785 119.262 119.914 0.222 0.000 2.594 272 V HA -0.156 3.971 4.120 0.011 0.000 0.253 272 V C 2.351 178.615 176.094 0.283 0.000 1.069 272 V CA 2.140 64.597 62.300 0.262 0.000 1.082 272 V CB -1.281 30.707 31.823 0.276 0.000 0.680 272 V HN 0.089 nan 8.190 nan 0.000 0.469 273 T N -0.099 114.595 114.554 0.233 0.000 2.857 273 T HA -0.035 4.321 4.350 0.011 0.000 0.266 273 T C 1.901 176.639 174.700 0.064 0.000 1.048 273 T CA 1.692 63.889 62.100 0.161 0.000 1.139 273 T CB 0.005 68.949 68.868 0.127 0.000 0.874 273 T HN 0.330 nan 8.240 nan 0.000 0.455 274 V N 1.473 121.431 119.914 0.074 0.000 2.951 274 V HA 0.022 4.149 4.120 0.011 0.000 0.255 274 V C 2.220 178.341 176.094 0.044 0.000 1.088 274 V CA 1.062 63.399 62.300 0.061 0.000 1.109 274 V CB -0.289 31.555 31.823 0.034 0.000 0.724 274 V HN 0.468 nan 8.190 nan 0.000 0.471 275 Q N -1.217 118.613 119.800 0.051 0.000 2.452 275 Q HA -0.153 4.194 4.340 0.011 0.000 0.214 275 Q C 1.298 177.331 176.000 0.056 0.000 0.966 275 Q CA 0.946 56.770 55.803 0.035 0.000 0.964 275 Q CB 0.031 28.800 28.738 0.052 0.000 0.992 275 Q HN 0.844 nan 8.270 nan 0.000 0.517 276 H N -1.830 117.186 119.070 -0.091 0.000 2.089 276 H HA 0.041 4.601 4.556 0.007 0.000 0.206 276 H C 0.063 175.344 175.328 -0.080 0.000 0.872 276 H CA 0.021 55.973 56.048 -0.160 0.000 0.979 276 H CB 0.099 29.595 29.762 -0.443 0.000 1.266 276 H HN 0.252 nan 8.280 nan 0.000 0.389 277 Y N 0.828 121.090 120.300 -0.064 0.000 2.487 277 Y HA 0.206 4.761 4.550 0.009 0.000 0.339 277 Y C 0.200 176.049 175.900 -0.086 0.000 1.191 277 Y CA 0.351 58.402 58.100 -0.082 0.000 1.279 277 Y CB 0.020 38.458 38.460 -0.037 0.000 1.122 277 Y HN 0.282 nan 8.280 nan 0.000 0.500 278 L N 0.295 121.438 121.223 -0.133 0.000 3.631 278 L HA 0.258 4.605 4.340 0.011 0.000 0.346 278 L C 0.231 177.011 176.870 -0.149 0.000 1.329 278 L CA 0.112 54.862 54.840 -0.150 0.000 1.018 278 L CB 0.197 42.213 42.059 -0.071 0.000 1.412 278 L HN 0.033 nan 8.230 nan 0.000 0.618 279 K N -1.272 119.010 120.400 -0.196 0.000 2.618 279 K HA 0.171 4.498 4.320 0.011 0.000 0.205 279 K C 0.875 177.328 176.600 -0.245 0.000 1.445 279 K CA 0.957 57.133 56.287 -0.185 0.000 1.034 279 K CB 0.843 33.258 32.500 -0.143 0.000 1.209 279 K HN 0.170 nan 8.250 nan 0.000 0.627 280 V N -1.789 117.939 119.914 -0.309 0.000 3.379 280 V HA 0.298 4.424 4.120 0.011 0.000 0.249 280 V C 0.292 176.236 176.094 -0.248 0.000 1.184 280 V CA -0.070 62.060 62.300 -0.283 0.000 1.106 280 V CB 0.243 31.878 31.823 -0.314 0.000 0.826 280 V HN 0.025 nan 8.190 nan 0.000 0.465 281 E N 2.140 122.150 120.200 -0.318 0.000 2.180 281 E HA 0.276 4.633 4.350 0.011 0.000 0.283 281 E C -0.178 176.300 176.600 -0.204 0.000 1.061 281 E CA 0.013 56.234 56.400 -0.299 0.000 0.861 281 E CB 1.428 30.877 29.700 -0.419 0.000 1.056 281 E HN 0.338 nan 8.360 nan 0.000 0.407 282 S N 3.209 118.817 115.700 -0.154 0.000 4.027 282 S HA -0.049 4.427 4.470 0.011 0.000 0.188 282 S C 0.650 175.187 174.600 -0.106 0.000 1.230 282 S CA 0.378 58.507 58.200 -0.118 0.000 0.920 282 S CB -0.380 62.764 63.200 -0.092 0.000 1.577 282 S HN 0.396 nan 8.310 nan 0.000 0.445 283 Q N 1.222 120.953 119.800 -0.115 0.000 2.215 283 Q HA 0.214 4.561 4.340 0.011 0.000 0.337 283 Q C -2.285 173.659 176.000 -0.093 0.000 0.887 283 Q CA -1.526 54.217 55.803 -0.099 0.000 1.134 283 Q CB 0.490 29.164 28.738 -0.106 0.000 1.303 283 Q HN 0.234 nan 8.270 nan 0.000 0.421 284 P HA -0.079 nan 4.420 nan 0.000 0.236 284 P C 0.896 178.152 177.300 -0.074 0.000 1.172 284 P CA 1.021 64.073 63.100 -0.080 0.000 0.759 284 P CB 0.138 31.795 31.700 -0.071 0.000 0.843 285 A N 0.267 123.044 122.820 -0.072 0.000 1.884 285 A HA -0.276 4.051 4.320 0.011 0.000 0.219 285 A C 2.388 179.927 177.584 -0.075 0.000 1.197 285 A CA 2.167 54.163 52.037 -0.068 0.000 0.637 285 A CB -0.981 17.981 19.000 -0.063 0.000 0.827 285 A HN 0.061 nan 8.150 nan 0.000 0.450 286 R N -0.968 119.485 120.500 -0.078 0.000 2.140 286 R HA 0.273 4.620 4.340 0.011 0.000 0.213 286 R C 2.239 178.485 176.300 -0.090 0.000 1.059 286 R CA 1.241 57.292 56.100 -0.082 0.000 1.000 286 R CB -0.675 29.580 30.300 -0.075 0.000 0.910 286 R HN 0.462 nan 8.270 nan 0.000 0.455 287 A N 0.502 123.270 122.820 -0.087 0.000 1.834 287 A HA -0.069 4.257 4.320 0.011 0.000 0.216 287 A C 1.983 179.508 177.584 -0.099 0.000 1.203 287 A CA 1.757 53.744 52.037 -0.084 0.000 0.621 287 A CB -1.234 17.721 19.000 -0.074 0.000 0.841 287 A HN 0.354 nan 8.150 nan 0.000 0.446 288 A N -1.063 121.699 122.820 -0.096 0.000 2.250 288 A HA 0.303 4.629 4.320 0.011 0.000 0.208 288 A C 1.890 179.391 177.584 -0.139 0.000 1.254 288 A CA 1.252 53.219 52.037 -0.116 0.000 0.858 288 A CB -0.569 18.374 19.000 -0.096 0.000 0.820 288 A HN 0.452 nan 8.150 nan 0.000 0.484 289 S N -0.676 114.943 115.700 -0.134 0.000 2.433 289 S HA 0.092 4.569 4.470 0.011 0.000 0.216 289 S C 1.819 176.310 174.600 -0.181 0.000 1.031 289 S CA 0.504 58.619 58.200 -0.142 0.000 0.931 289 S CB -0.300 62.832 63.200 -0.113 0.000 0.875 289 S HN 0.511 nan 8.310 nan 0.000 0.553 290 I N 1.644 122.110 120.570 -0.173 0.000 2.068 290 I HA -0.274 3.903 4.170 0.011 0.000 0.238 290 I C 2.436 178.359 176.117 -0.322 0.000 1.046 290 I CA 1.793 62.962 61.300 -0.218 0.000 1.306 290 I CB -0.930 36.966 38.000 -0.173 0.000 1.023 290 I HN 0.343 nan 8.210 nan 0.000 0.399 291 T N 0.356 114.737 114.554 -0.289 0.000 2.680 291 T HA -0.268 4.089 4.350 0.011 0.000 0.268 291 T C 2.055 176.465 174.700 -0.483 0.000 1.033 291 T CA 1.353 63.241 62.100 -0.354 0.000 1.152 291 T CB -0.308 68.447 68.868 -0.188 0.000 0.859 291 T HN 0.190 nan 8.240 nan 0.000 0.452 292 R N 0.840 121.105 120.500 -0.393 0.000 2.092 292 R HA 0.105 4.452 4.340 0.011 0.000 0.231 292 R C 2.574 178.615 176.300 -0.433 0.000 1.119 292 R CA 1.526 57.374 56.100 -0.419 0.000 0.970 292 R CB -0.944 29.182 30.300 -0.290 0.000 0.864 292 R HN 0.465 nan 8.270 nan 0.000 0.440 293 A N -0.144 122.443 122.820 -0.389 0.000 1.855 293 A HA -0.090 4.236 4.320 0.011 0.000 0.215 293 A C 2.302 179.595 177.584 -0.485 0.000 1.191 293 A CA 1.705 53.530 52.037 -0.353 0.000 0.613 293 A CB -0.687 18.147 19.000 -0.277 0.000 0.829 293 A HN 0.334 nan 8.150 nan 0.000 0.442 294 S N -0.075 115.182 115.700 -0.738 0.000 2.407 294 S HA -0.237 4.239 4.470 0.011 0.000 0.235 294 S C 1.859 175.827 174.600 -1.052 0.000 1.036 294 S CA 1.621 59.081 58.200 -1.233 0.000 1.013 294 S CB -0.432 61.515 63.200 -2.089 0.000 0.820 294 S HN 0.601 nan 8.310 nan 0.000 0.476 295 R N 0.015 120.057 120.500 -0.763 0.000 2.249 295 R HA 0.001 4.347 4.340 0.011 0.000 0.230 295 R C 1.265 177.497 176.300 -0.113 0.000 1.121 295 R CA 0.828 56.716 56.100 -0.354 0.000 0.997 295 R CB -0.155 29.688 30.300 -0.761 0.000 0.867 295 R HN 0.387 nan 8.270 nan 0.000 0.465 296 I N -1.312 119.131 120.570 -0.213 0.000 3.673 296 I HA 0.106 4.282 4.170 0.011 0.000 0.281 296 I C 2.271 178.338 176.117 -0.083 0.000 1.182 296 I CA 0.535 61.772 61.300 -0.105 0.000 1.391 296 I CB -1.265 36.680 38.000 -0.092 0.000 1.383 296 I HN -0.011 nan 8.210 nan 0.000 0.456 297 A N 1.721 124.463 122.820 -0.130 0.000 1.909 297 A HA -0.275 4.052 4.320 0.011 0.000 0.221 297 A C 2.307 179.984 177.584 0.155 0.000 1.223 297 A CA 2.065 54.092 52.037 -0.016 0.000 0.658 297 A CB -1.317 17.638 19.000 -0.076 0.000 0.831 297 A HN 0.347 nan 8.150 nan 0.000 0.462 298 F N -0.056 119.741 119.950 -0.256 0.000 2.014 298 F HA -0.113 4.421 4.527 0.012 0.000 0.295 298 F C -0.101 175.615 175.800 -0.140 0.000 1.145 298 F CA 1.316 59.145 58.000 -0.287 0.000 1.178 298 F CB -1.253 37.455 39.000 -0.487 0.000 0.972 298 F HN 0.188 nan 8.300 nan 0.000 0.476 299 P HA -0.133 nan 4.420 nan 0.000 0.219 299 P C 1.479 178.964 177.300 0.309 0.000 1.146 299 P CA 1.145 64.319 63.100 0.123 0.000 0.808 299 P CB -0.019 31.668 31.700 -0.021 0.000 0.779 300 V N -0.931 119.103 119.914 0.200 0.000 2.331 300 V HA -0.138 3.988 4.120 0.011 0.000 0.242 300 V C 2.414 178.650 176.094 0.237 0.000 1.034 300 V CA 1.351 63.761 62.300 0.184 0.000 1.027 300 V CB -1.162 30.719 31.823 0.097 0.000 0.667 300 V HN -0.077 nan 8.190 nan 0.000 0.457 301 V N -0.101 119.962 119.914 0.248 0.000 2.453 301 V HA -0.300 3.826 4.120 0.011 0.000 0.252 301 V C 2.124 178.513 176.094 0.491 0.000 1.068 301 V CA 2.495 64.957 62.300 0.269 0.000 1.070 301 V CB -0.780 31.128 31.823 0.141 0.000 0.664 301 V HN 0.552 nan 8.190 nan 0.000 0.461 302 F N 0.375 120.667 119.950 0.570 0.000 2.022 302 F HA -0.142 4.392 4.527 0.012 0.000 0.293 302 F C 2.174 178.123 175.800 0.249 0.000 1.142 302 F CA 1.971 60.293 58.000 0.538 0.000 1.177 302 F CB -0.604 38.803 39.000 0.678 0.000 0.982 302 F HN 0.052 nan 8.300 nan 0.000 0.473 303 L N -0.152 121.250 121.223 0.298 0.000 2.197 303 L HA -0.226 4.120 4.340 0.011 0.000 0.215 303 L C 2.093 178.970 176.870 0.013 0.000 1.095 303 L CA 1.299 56.196 54.840 0.095 0.000 0.764 303 L CB -0.418 41.765 42.059 0.208 0.000 0.897 303 L HN 0.405 nan 8.230 nan 0.000 0.436 304 L N -0.722 120.544 121.223 0.072 0.000 2.095 304 L HA 0.016 4.362 4.340 0.011 0.000 0.204 304 L C 2.536 179.415 176.870 0.015 0.000 1.080 304 L CA 1.588 56.456 54.840 0.046 0.000 0.759 304 L CB -0.435 41.673 42.059 0.080 0.000 0.914 304 L HN 0.224 nan 8.230 nan 0.000 0.439 305 A N -0.988 121.849 122.820 0.027 0.000 2.121 305 A HA -0.162 4.164 4.320 0.011 0.000 0.218 305 A C 1.947 179.457 177.584 -0.124 0.000 1.154 305 A CA 1.742 53.781 52.037 0.003 0.000 0.679 305 A CB -0.713 18.355 19.000 0.113 0.000 0.795 305 A HN 0.559 nan 8.150 nan 0.000 0.458 306 N N -0.681 117.869 118.700 -0.249 0.000 2.395 306 N HA 0.120 4.867 4.740 0.011 0.000 0.175 306 N C 1.397 176.848 175.510 -0.097 0.000 1.029 306 N CA 0.634 53.529 53.050 -0.259 0.000 0.897 306 N CB -0.144 38.076 38.487 -0.445 0.000 0.991 306 N HN 0.477 nan 8.380 nan 0.000 0.441 307 I N 0.209 120.742 120.570 -0.062 0.000 2.353 307 I HA -0.159 4.017 4.170 0.011 0.000 0.248 307 I C 1.316 177.466 176.117 0.055 0.000 1.119 307 I CA 0.509 61.806 61.300 -0.005 0.000 1.417 307 I CB -0.002 37.987 38.000 -0.018 0.000 1.078 307 I HN 0.148 nan 8.210 nan 0.000 0.421 308 I N -0.066 120.523 120.570 0.032 0.000 2.202 308 I HA -0.225 3.952 4.170 0.011 0.000 0.242 308 I C 2.408 178.577 176.117 0.085 0.000 1.091 308 I CA 1.516 62.859 61.300 0.072 0.000 1.368 308 I CB -1.049 36.976 38.000 0.040 0.000 1.058 308 I HN 0.192 nan 8.210 nan 0.000 0.410 309 L N 0.996 122.227 121.223 0.013 0.000 2.005 309 L HA -0.053 4.293 4.340 0.011 0.000 0.207 309 L C 2.635 179.546 176.870 0.068 0.000 1.072 309 L CA 2.104 56.922 54.840 -0.037 0.000 0.744 309 L CB -1.037 40.966 42.059 -0.094 0.000 0.895 309 L HN 0.200 nan 8.230 nan 0.000 0.433 310 A N -0.778 122.123 122.820 0.136 0.000 1.859 310 A HA -0.341 3.986 4.320 0.011 0.000 0.217 310 A C 2.329 179.998 177.584 0.141 0.000 1.198 310 A CA 2.218 54.338 52.037 0.137 0.000 0.629 310 A CB -1.408 17.567 19.000 -0.042 0.000 0.830 310 A HN 0.520 nan 8.150 nan 0.000 0.446 311 F N 0.132 120.096 119.950 0.023 0.000 2.154 311 F HA -0.188 4.345 4.527 0.011 0.000 0.301 311 F C 1.748 177.637 175.800 0.149 0.000 1.087 311 F CA 1.788 59.829 58.000 0.068 0.000 1.274 311 F CB -0.277 38.743 39.000 0.034 0.000 1.009 311 F HN 0.195 nan 8.300 nan 0.000 0.485 312 L N -0.834 120.413 121.223 0.040 0.000 2.191 312 L HA -0.158 4.188 4.340 0.011 0.000 0.212 312 L C 1.702 178.651 176.870 0.133 0.000 1.103 312 L CA 1.699 56.509 54.840 -0.051 0.000 0.769 312 L CB -1.019 40.998 42.059 -0.070 0.000 0.908 312 L HN 0.156 nan 8.230 nan 0.000 0.438 313 F N -2.394 117.663 119.950 0.178 0.000 2.419 313 F HA 0.117 4.651 4.527 0.011 0.000 0.283 313 F C 2.002 177.909 175.800 0.179 0.000 1.044 313 F CA 0.502 58.658 58.000 0.259 0.000 1.376 313 F CB -0.677 38.608 39.000 0.476 0.000 1.131 313 F HN -0.040 nan 8.300 nan 0.000 0.585 314 F N -0.311 119.675 119.950 0.060 0.000 2.317 314 F HA 0.263 4.797 4.527 0.011 0.000 0.290 314 F C 2.560 178.305 175.800 -0.091 0.000 1.075 314 F CA 0.755 58.717 58.000 -0.064 0.000 1.380 314 F CB -1.529 37.388 39.000 -0.139 0.000 1.093 314 F HN -0.087 nan 8.300 nan 0.000 0.524 315 G N -1.149 107.681 108.800 0.051 0.000 2.956 315 G HA2 0.021 3.988 3.960 0.011 0.000 0.207 315 G HA3 0.021 3.988 3.960 0.011 0.000 0.207 315 G C -0.093 174.677 174.900 -0.216 0.000 1.162 315 G CA 0.355 45.387 45.100 -0.114 0.000 0.796 315 G HN 0.215 nan 8.290 nan 0.000 0.527 316 F N 0.000 119.778 119.950 -0.287 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.881 58.000 -0.198 0.000 1.383 316 F CB 0.000 38.862 39.000 -0.229 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574