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 2xq7_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.172 177.300 -0.213 0.000 1.155 7 P CA 0.000 63.126 63.100 0.044 0.000 0.800 7 P CB 0.000 31.744 31.700 0.074 0.000 0.726 8 P HA 0.264 nan 4.420 nan 0.000 0.274 8 P C -2.497 174.302 177.300 -0.835 0.000 1.246 8 P CA -1.472 60.827 63.100 -1.334 0.000 0.795 8 P CB -0.285 30.923 31.700 -0.819 0.000 1.006 9 P HA 0.289 nan 4.420 nan 0.000 0.283 9 P C 0.053 177.192 177.300 -0.269 0.000 1.412 9 P CA -0.289 62.564 63.100 -0.411 0.000 0.912 9 P CB -0.052 31.477 31.700 -0.285 0.000 1.132 10 I N 2.454 122.914 120.570 -0.183 0.000 2.741 10 I HA 0.278 4.453 4.170 0.009 0.000 0.288 10 I C 0.868 176.935 176.117 -0.082 0.000 1.192 10 I CA 0.586 61.813 61.300 -0.122 0.000 1.426 10 I CB -0.144 37.804 38.000 -0.086 0.000 1.367 10 I HN 0.396 nan 8.210 nan 0.000 0.563 11 A N 4.806 127.583 122.820 -0.071 0.000 2.599 11 A HA 0.438 4.763 4.320 0.009 0.000 0.290 11 A C -0.124 177.438 177.584 -0.036 0.000 1.101 11 A CA -0.735 51.275 52.037 -0.044 0.000 0.674 11 A CB 1.157 20.132 19.000 -0.041 0.000 1.277 11 A HN 0.663 nan 8.150 nan 0.000 0.419 12 D N 0.184 120.571 120.400 -0.022 0.000 2.289 12 D HA 0.139 4.785 4.640 0.009 0.000 0.207 12 D C 0.288 176.578 176.300 -0.017 0.000 0.966 12 D CA 1.120 55.109 54.000 -0.018 0.000 0.868 12 D CB 0.488 41.281 40.800 -0.012 0.000 0.943 12 D HN 0.460 nan 8.370 nan 0.000 0.514 13 E N -0.739 119.453 120.200 -0.014 0.000 2.421 13 E HA 0.385 4.740 4.350 0.009 0.000 0.265 13 E C -2.599 173.996 176.600 -0.008 0.000 0.990 13 E CA -1.937 54.457 56.400 -0.010 0.000 0.874 13 E CB 0.181 29.879 29.700 -0.003 0.000 1.646 13 E HN -0.251 nan 8.360 nan 0.000 0.451 14 P HA 0.036 nan 4.420 nan 0.000 0.258 14 P C -0.354 176.959 177.300 0.020 0.000 1.187 14 P CA -0.116 62.988 63.100 0.005 0.000 0.767 14 P CB -0.045 31.660 31.700 0.007 0.000 0.770 15 L N 4.858 126.094 121.223 0.022 0.000 2.418 15 L HA 0.179 4.524 4.340 0.009 0.000 0.274 15 L C -0.034 176.882 176.870 0.077 0.000 1.135 15 L CA 0.918 55.790 54.840 0.055 0.000 0.870 15 L CB -0.156 41.927 42.059 0.040 0.000 1.154 15 L HN 0.223 nan 8.230 nan 0.000 0.462 16 T N 5.254 119.870 114.554 0.103 0.000 2.767 16 T HA 0.511 4.867 4.350 0.009 0.000 0.288 16 T C -0.514 174.285 174.700 0.165 0.000 0.963 16 T CA -0.318 61.846 62.100 0.107 0.000 1.019 16 T CB 0.858 69.779 68.868 0.089 0.000 0.923 16 T HN 0.411 nan 8.240 nan 0.000 0.468 17 V N 5.785 125.785 119.914 0.144 0.000 2.378 17 V HA 0.340 4.466 4.120 0.009 0.000 0.288 17 V C 0.180 176.379 176.094 0.175 0.000 1.016 17 V CA -1.162 61.253 62.300 0.191 0.000 0.840 17 V CB 1.267 33.148 31.823 0.097 0.000 0.994 17 V HN 0.782 nan 8.190 nan 0.000 0.431 18 N N 3.676 122.499 118.700 0.206 0.000 2.430 18 N HA 0.306 5.051 4.740 0.009 0.000 0.265 18 N C 0.271 175.900 175.510 0.199 0.000 1.100 18 N CA -0.050 53.104 53.050 0.174 0.000 0.961 18 N CB 1.855 40.432 38.487 0.149 0.000 1.075 18 N HN 0.804 nan 8.380 nan 0.000 0.478 19 T N -1.109 113.566 114.554 0.201 0.000 2.936 19 T HA 0.826 5.181 4.350 0.009 0.000 0.282 19 T C 0.457 175.325 174.700 0.280 0.000 1.003 19 T CA -1.025 61.224 62.100 0.249 0.000 1.005 19 T CB 2.135 71.182 68.868 0.298 0.000 1.097 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 G N 0.523 109.504 108.800 0.301 0.000 2.289 20 G HA2 0.481 4.446 3.960 0.009 0.000 0.315 20 G HA3 0.481 4.446 3.960 0.009 0.000 0.315 20 G C -1.202 173.862 174.900 0.274 0.000 1.587 20 G CA -0.933 44.354 45.100 0.312 0.000 0.949 20 G HN 0.849 nan 8.290 nan 0.000 0.626 21 I N 1.266 121.975 120.570 0.231 0.000 2.498 21 I HA 0.487 4.663 4.170 0.009 0.000 0.301 21 I C -0.866 175.549 176.117 0.496 0.000 0.984 21 I CA -1.131 60.349 61.300 0.300 0.000 1.204 21 I CB 2.241 40.305 38.000 0.106 0.000 1.362 21 I HN 0.571 nan 8.210 nan 0.000 0.471 22 Y N 6.150 126.661 120.300 0.350 0.000 2.535 22 Y HA 0.450 5.005 4.550 0.009 0.000 0.341 22 Y C -0.654 175.303 175.900 0.096 0.000 1.041 22 Y CA -0.738 57.527 58.100 0.275 0.000 1.307 22 Y CB 0.760 39.397 38.460 0.295 0.000 1.095 22 Y HN 0.382 nan 8.280 nan 0.000 0.534 23 L N 6.447 127.590 121.223 -0.133 0.000 2.559 23 L HA -0.003 4.343 4.340 0.009 0.000 0.282 23 L C 0.627 177.356 176.870 -0.234 0.000 1.232 23 L CA 0.862 55.554 54.840 -0.247 0.000 0.885 23 L CB 0.522 42.342 42.059 -0.399 0.000 1.131 23 L HN 0.756 nan 8.230 nan 0.000 0.498 24 I N -0.182 120.291 120.570 -0.162 0.000 3.971 24 I HA 0.168 4.343 4.170 0.009 0.000 0.303 24 I C 0.291 176.363 176.117 -0.074 0.000 1.233 24 I CA 0.386 61.622 61.300 -0.106 0.000 1.346 24 I CB 0.396 38.282 38.000 -0.190 0.000 1.273 24 I HN 0.509 nan 8.210 nan 0.000 0.448 25 E N 0.726 120.893 120.200 -0.055 0.000 2.260 25 E HA 0.379 4.734 4.350 0.009 0.000 0.266 25 E C -1.658 175.014 176.600 0.120 0.000 0.887 25 E CA -0.310 56.131 56.400 0.069 0.000 0.777 25 E CB 2.537 32.305 29.700 0.113 0.000 1.205 25 E HN 0.029 nan 8.360 nan 0.000 0.414 26 C N 3.171 122.554 119.300 0.139 0.000 2.397 26 C HA 0.871 5.337 4.460 0.009 0.000 0.343 26 C C -0.735 174.412 174.990 0.261 0.000 1.188 26 C CA -0.426 58.645 59.018 0.088 0.000 1.992 26 C CB -0.273 27.471 27.740 0.007 0.000 2.358 26 C HN 0.793 nan 8.230 nan 0.000 0.518 27 Y N -1.704 118.612 120.300 0.026 0.000 2.810 27 Y HA 0.464 5.020 4.550 0.009 0.000 0.355 27 Y C 0.018 175.925 175.900 0.013 0.000 1.211 27 Y CA -0.759 57.333 58.100 -0.013 0.000 1.112 27 Y CB -0.096 38.343 38.460 -0.035 0.000 1.383 27 Y HN 0.549 nan 8.280 nan 0.000 0.458 28 S N 0.794 116.593 115.700 0.165 0.000 3.524 28 S HA -0.225 4.250 4.470 0.009 0.000 0.377 28 S C -0.402 174.235 174.600 0.062 0.000 0.949 28 S CA 0.789 59.054 58.200 0.110 0.000 1.264 28 S CB -1.102 62.191 63.200 0.154 0.000 0.918 28 S HN 0.747 nan 8.310 nan 0.000 0.517 29 L N 2.228 123.488 121.223 0.061 0.000 2.485 29 L HA 0.139 4.484 4.340 0.009 0.000 0.279 29 L C 0.409 177.353 176.870 0.124 0.000 1.124 29 L CA 0.135 55.004 54.840 0.048 0.000 0.888 29 L CB 0.301 42.268 42.059 -0.153 0.000 1.217 29 L HN 0.251 nan 8.230 nan 0.000 0.464 30 D N 3.716 124.190 120.400 0.124 0.000 2.428 30 D HA 0.033 4.678 4.640 0.009 0.000 0.221 30 D C 0.452 176.863 176.300 0.186 0.000 1.123 30 D CA -0.252 53.831 54.000 0.139 0.000 0.869 30 D CB 1.210 42.070 40.800 0.100 0.000 1.032 30 D HN 0.628 nan 8.370 nan 0.000 0.506 31 D N 2.357 122.909 120.400 0.253 0.000 2.092 31 D HA -0.182 4.463 4.640 0.009 0.000 0.193 31 D C 1.939 178.397 176.300 0.263 0.000 0.994 31 D CA 1.131 55.349 54.000 0.365 0.000 0.828 31 D CB 0.443 41.492 40.800 0.415 0.000 0.963 31 D HN 0.273 nan 8.370 nan 0.000 0.450 32 K N 0.293 120.771 120.400 0.130 0.000 2.020 32 K HA -0.140 4.186 4.320 0.009 0.000 0.212 32 K C 2.064 178.719 176.600 0.090 0.000 1.050 32 K CA 1.349 57.671 56.287 0.058 0.000 0.929 32 K CB -0.472 32.043 32.500 0.025 0.000 0.714 32 K HN 0.157 nan 8.250 nan 0.000 0.443 33 A N 0.543 123.423 122.820 0.101 0.000 2.016 33 A HA -0.081 4.244 4.320 0.009 0.000 0.217 33 A C 0.239 177.892 177.584 0.115 0.000 1.162 33 A CA 0.786 52.876 52.037 0.089 0.000 0.662 33 A CB 0.014 19.056 19.000 0.070 0.000 0.812 33 A HN 0.460 nan 8.150 nan 0.000 0.450 34 E N -0.199 120.096 120.200 0.158 0.000 2.468 34 E HA -0.140 4.215 4.350 0.009 0.000 0.264 34 E C -0.015 176.661 176.600 0.126 0.000 1.069 34 E CA 0.785 57.282 56.400 0.161 0.000 0.768 34 E CB -2.572 27.225 29.700 0.163 0.000 1.332 34 E HN 0.846 nan 8.360 nan 0.000 0.398 35 T N -2.056 112.574 114.554 0.126 0.000 2.865 35 T HA 0.842 5.198 4.350 0.009 0.000 0.294 35 T C -0.531 174.288 174.700 0.198 0.000 1.119 35 T CA -0.781 61.395 62.100 0.126 0.000 1.007 35 T CB 2.390 71.284 68.868 0.043 0.000 1.225 35 T HN 0.348 nan 8.240 nan 0.000 0.515 36 F N -1.563 118.315 119.950 -0.120 0.000 2.668 36 F HA 0.803 5.335 4.527 0.009 0.000 0.309 36 F C -1.662 173.995 175.800 -0.238 0.000 1.117 36 F CA -1.371 56.516 58.000 -0.188 0.000 0.951 36 F CB 1.476 40.330 39.000 -0.243 0.000 1.323 36 F HN 0.672 nan 8.300 nan 0.000 0.451 37 K N 2.378 122.493 120.400 -0.477 0.000 2.274 37 K HA 0.679 5.004 4.320 0.009 0.000 0.262 37 K C -1.392 174.692 176.600 -0.861 0.000 0.961 37 K CA -1.028 54.805 56.287 -0.757 0.000 0.833 37 K CB 2.447 34.430 32.500 -0.862 0.000 1.102 37 K HN 0.651 nan 8.250 nan 0.000 0.436 38 V N 2.430 121.993 119.914 -0.586 0.000 2.919 38 V HA 0.507 4.633 4.120 0.009 0.000 0.316 38 V C -1.488 174.447 176.094 -0.266 0.000 1.077 38 V CA -0.658 61.434 62.300 -0.347 0.000 0.977 38 V CB 2.014 33.712 31.823 -0.207 0.000 1.039 38 V HN 0.896 nan 8.190 nan 0.000 0.441 39 N N 3.491 122.041 118.700 -0.250 0.000 2.581 39 N HA 0.770 5.515 4.740 0.009 0.000 0.279 39 N C -0.956 174.285 175.510 -0.449 0.000 1.124 39 N CA 0.382 53.235 53.050 -0.329 0.000 0.833 39 N CB 1.710 40.160 38.487 -0.061 0.000 1.338 39 N HN 1.075 nan 8.380 nan 0.000 0.533 40 A N 1.740 124.058 122.820 -0.837 0.000 2.524 40 A HA 0.743 5.068 4.320 0.009 0.000 0.286 40 A C -1.443 176.005 177.584 -0.226 0.000 1.203 40 A CA -0.515 51.233 52.037 -0.481 0.000 0.736 40 A CB 0.652 19.515 19.000 -0.229 0.000 1.322 40 A HN 0.388 nan 8.150 nan 0.000 0.424 41 F N -0.123 119.888 119.950 0.103 0.000 2.375 41 F HA 0.583 5.115 4.527 0.009 0.000 0.333 41 F C 0.042 176.054 175.800 0.353 0.000 1.104 41 F CA -0.891 57.219 58.000 0.184 0.000 1.149 41 F CB 1.538 40.625 39.000 0.145 0.000 1.190 41 F HN 0.329 nan 8.300 nan 0.000 0.533 42 L N 2.325 123.878 121.223 0.549 0.000 2.333 42 L HA 0.503 4.848 4.340 0.009 0.000 0.280 42 L C -0.603 176.430 176.870 0.273 0.000 1.004 42 L CA -0.131 54.961 54.840 0.420 0.000 0.820 42 L CB 1.591 43.882 42.059 0.386 0.000 1.247 42 L HN 0.423 nan 8.230 nan 0.000 0.416 43 S N 5.883 121.737 115.700 0.257 0.000 2.474 43 S HA 0.699 5.175 4.470 0.009 0.000 0.321 43 S C -0.449 174.314 174.600 0.271 0.000 1.080 43 S CA -0.472 57.854 58.200 0.211 0.000 1.106 43 S CB 0.593 63.895 63.200 0.170 0.000 0.984 43 S HN 0.514 nan 8.310 nan 0.000 0.464 44 L N 2.418 123.857 121.223 0.360 0.000 2.313 44 L HA 0.844 5.190 4.340 0.009 0.000 0.268 44 L C -0.002 177.105 176.870 0.394 0.000 1.010 44 L CA -0.650 54.424 54.840 0.389 0.000 0.814 44 L CB 1.956 44.265 42.059 0.416 0.000 1.304 44 L HN 0.700 nan 8.230 nan 0.000 0.441 45 S N 1.002 116.970 115.700 0.447 0.000 2.561 45 S HA 0.439 4.915 4.470 0.009 0.000 0.292 45 S C -1.651 173.195 174.600 0.409 0.000 1.107 45 S CA -0.857 57.519 58.200 0.293 0.000 0.969 45 S CB 0.360 63.646 63.200 0.143 0.000 1.150 45 S HN 0.677 nan 8.310 nan 0.000 0.451 46 W N 2.907 124.266 121.300 0.099 0.000 3.032 46 W HA 0.797 5.462 4.660 0.009 0.000 0.341 46 W C -1.159 175.419 176.519 0.097 0.000 1.202 46 W CA -1.121 56.286 57.345 0.103 0.000 1.132 46 W CB 0.793 30.340 29.460 0.144 0.000 1.465 46 W HN 0.782 nan 8.180 nan 0.000 0.576 47 K N 1.597 122.120 120.400 0.205 0.000 2.213 47 K HA 0.348 4.673 4.320 0.009 0.000 0.270 47 K C -1.240 175.470 176.600 0.183 0.000 1.002 47 K CA -0.449 55.882 56.287 0.074 0.000 0.868 47 K CB 1.711 34.247 32.500 0.060 0.000 1.093 47 K HN 0.468 nan 8.250 nan 0.000 0.454 48 D N 4.422 124.881 120.400 0.099 0.000 2.441 48 D HA 0.148 4.793 4.640 0.009 0.000 0.287 48 D C 0.774 177.118 176.300 0.074 0.000 1.198 48 D CA -0.690 53.406 54.000 0.160 0.000 0.894 48 D CB 0.666 41.639 40.800 0.289 0.000 1.070 48 D HN 0.732 nan 8.370 nan 0.000 0.499 49 R N 1.507 122.037 120.500 0.050 0.000 2.139 49 R HA -0.149 4.197 4.340 0.009 0.000 0.243 49 R C 1.803 178.126 176.300 0.039 0.000 1.145 49 R CA 0.562 56.681 56.100 0.031 0.000 0.976 49 R CB -0.323 29.987 30.300 0.016 0.000 0.866 49 R HN 0.176 nan 8.270 nan 0.000 0.449 50 R N 1.607 122.129 120.500 0.036 0.000 2.316 50 R HA -0.130 4.216 4.340 0.009 0.000 0.257 50 R C 0.991 177.325 176.300 0.058 0.000 1.198 50 R CA 1.642 57.764 56.100 0.035 0.000 1.026 50 R CB -0.199 30.114 30.300 0.022 0.000 0.872 50 R HN 0.520 nan 8.270 nan 0.000 0.482 51 L N -4.092 117.180 121.223 0.081 0.000 3.313 51 L HA 0.577 4.922 4.340 0.009 0.000 0.320 51 L C -0.220 176.811 176.870 0.269 0.000 1.304 51 L CA -0.849 54.073 54.840 0.136 0.000 0.920 51 L CB 0.797 42.893 42.059 0.061 0.000 1.357 51 L HN -0.171 nan 8.230 nan 0.000 0.602 52 A N 1.402 124.322 122.820 0.167 0.000 2.445 52 A HA 0.553 4.878 4.320 0.009 0.000 0.242 52 A C -0.242 177.459 177.584 0.195 0.000 1.075 52 A CA 0.180 52.272 52.037 0.092 0.000 0.777 52 A CB -0.096 18.895 19.000 -0.015 0.000 1.013 52 A HN 0.639 nan 8.150 nan 0.000 0.493 53 F N -0.513 119.453 119.950 0.026 0.000 2.872 53 F HA 0.407 4.939 4.527 0.009 0.000 0.363 53 F C -0.329 175.483 175.800 0.019 0.000 1.357 53 F CA -1.065 56.953 58.000 0.031 0.000 1.174 53 F CB -0.747 38.284 39.000 0.051 0.000 1.860 53 F HN 0.638 nan 8.300 nan 0.000 0.615 54 D N 0.521 120.926 120.400 0.010 0.000 2.982 54 D HA -0.227 4.418 4.640 0.009 0.000 0.207 54 D C -2.079 174.254 176.300 0.056 0.000 1.258 54 D CA 0.174 54.191 54.000 0.029 0.000 0.758 54 D CB -0.582 40.256 40.800 0.063 0.000 0.886 54 D HN 0.353 nan 8.370 nan 0.000 0.389 55 P HA -0.214 nan 4.420 nan 0.000 0.216 55 P C 1.504 178.839 177.300 0.058 0.000 1.153 55 P CA 0.924 64.044 63.100 0.034 0.000 0.858 55 P CB 0.214 31.893 31.700 -0.035 0.000 0.789 56 V N -0.188 119.744 119.914 0.030 0.000 2.446 56 V HA -0.099 4.026 4.120 0.009 0.000 0.244 56 V C 2.288 178.401 176.094 0.032 0.000 1.039 56 V CA 1.307 63.622 62.300 0.026 0.000 1.045 56 V CB -0.990 30.840 31.823 0.011 0.000 0.681 56 V HN 0.035 nan 8.190 nan 0.000 0.459 57 R N 1.725 122.248 120.500 0.037 0.000 2.241 57 R HA 0.014 4.360 4.340 0.009 0.000 0.224 57 R C 0.767 177.091 176.300 0.039 0.000 1.101 57 R CA 1.134 57.255 56.100 0.035 0.000 0.995 57 R CB -0.476 29.846 30.300 0.038 0.000 0.870 57 R HN 0.702 nan 8.270 nan 0.000 0.463 58 S N -2.694 113.037 115.700 0.052 0.000 2.622 58 S HA 0.462 4.938 4.470 0.009 0.000 0.275 58 S C 0.140 174.769 174.600 0.049 0.000 1.112 58 S CA -0.290 57.936 58.200 0.042 0.000 0.837 58 S CB 1.431 64.653 63.200 0.037 0.000 1.082 58 S HN 0.413 nan 8.310 nan 0.000 0.456 59 G N 0.726 109.537 108.800 0.018 0.000 2.574 59 G HA2 0.045 4.010 3.960 0.009 0.000 0.282 59 G HA3 0.045 4.010 3.960 0.009 0.000 0.282 59 G C 0.361 175.276 174.900 0.024 0.000 1.257 59 G CA 1.297 46.397 45.100 0.000 0.000 0.956 59 G HN 2.246 nan 8.290 nan 0.000 0.560 60 V N -3.341 116.590 119.914 0.028 0.000 3.998 60 V HA 0.774 4.900 4.120 0.009 0.000 0.297 60 V C 1.992 178.149 176.094 0.105 0.000 1.378 60 V CA 0.761 63.089 62.300 0.046 0.000 0.949 60 V CB 0.771 32.603 31.823 0.014 0.000 1.258 60 V HN 1.254 nan 8.190 nan 0.000 0.471 61 R N -0.348 120.202 120.500 0.084 0.000 2.083 61 R HA 0.045 4.390 4.340 0.009 0.000 0.237 61 R C 0.021 176.449 176.300 0.213 0.000 1.137 61 R CA 2.082 58.249 56.100 0.112 0.000 0.951 61 R CB -0.078 30.257 30.300 0.058 0.000 0.851 61 R HN 0.621 nan 8.270 nan 0.000 0.434 62 V N 0.224 120.227 119.914 0.148 0.000 3.078 62 V HA 0.281 4.406 4.120 0.009 0.000 0.311 62 V C -1.355 174.692 176.094 -0.078 0.000 1.138 62 V CA -1.056 61.333 62.300 0.148 0.000 1.007 62 V CB 1.987 33.865 31.823 0.092 0.000 1.045 62 V HN 0.133 nan 8.190 nan 0.000 0.432 63 K N 1.077 121.313 120.400 -0.272 0.000 2.323 63 K HA 0.584 4.909 4.320 0.009 0.000 0.259 63 K C -0.505 175.885 176.600 -0.349 0.000 0.947 63 K CA -0.034 55.996 56.287 -0.428 0.000 0.819 63 K CB 1.722 33.782 32.500 -0.733 0.000 1.109 63 K HN 0.724 nan 8.250 nan 0.000 0.429 64 T N 3.981 118.338 114.554 -0.330 0.000 2.869 64 T HA 0.361 4.717 4.350 0.009 0.000 0.295 64 T C -1.068 173.419 174.700 -0.354 0.000 0.987 64 T CA 0.195 62.166 62.100 -0.214 0.000 1.109 64 T CB 0.030 68.816 68.868 -0.137 0.000 0.932 64 T HN 0.380 nan 8.240 nan 0.000 0.518 65 Y N 1.403 121.677 120.300 -0.043 0.000 2.485 65 Y HA 0.462 5.018 4.550 0.009 0.000 0.345 65 Y C 0.379 176.283 175.900 0.008 0.000 0.998 65 Y CA -1.198 56.891 58.100 -0.018 0.000 1.059 65 Y CB 1.464 39.922 38.460 -0.002 0.000 1.234 65 Y HN 0.484 nan 8.280 nan 0.000 0.461 66 E N 3.214 123.524 120.200 0.184 0.000 2.354 66 E HA 0.193 4.548 4.350 0.009 0.000 0.269 66 E C -1.884 174.806 176.600 0.149 0.000 1.036 66 E CA -1.909 54.566 56.400 0.126 0.000 0.876 66 E CB 0.880 30.631 29.700 0.084 0.000 1.009 66 E HN 0.264 nan 8.360 nan 0.000 0.416 67 P HA -0.194 nan 4.420 nan 0.000 0.217 67 P C 0.344 177.691 177.300 0.078 0.000 1.148 67 P CA 1.129 64.302 63.100 0.121 0.000 0.828 67 P CB 0.223 31.993 31.700 0.117 0.000 0.783 68 E N -0.233 120.009 120.200 0.070 0.000 2.204 68 E HA -0.148 4.208 4.350 0.009 0.000 0.195 68 E C 1.905 178.542 176.600 0.061 0.000 0.990 68 E CA 1.465 57.897 56.400 0.053 0.000 0.821 68 E CB -1.089 28.640 29.700 0.049 0.000 0.750 68 E HN 0.258 nan 8.360 nan 0.000 0.477 69 A N 1.548 124.419 122.820 0.085 0.000 1.898 69 A HA 0.045 4.371 4.320 0.009 0.000 0.214 69 A C 1.467 179.065 177.584 0.023 0.000 1.183 69 A CA 0.502 52.589 52.037 0.082 0.000 0.622 69 A CB -0.012 19.096 19.000 0.181 0.000 0.824 69 A HN 0.071 nan 8.150 nan 0.000 0.444 70 I N -2.998 117.571 120.570 -0.000 0.000 2.918 70 I HA 0.221 4.396 4.170 0.009 0.000 0.316 70 I C -0.148 176.055 176.117 0.142 0.000 1.001 70 I CA -1.208 60.100 61.300 0.014 0.000 1.142 70 I CB 0.364 38.345 38.000 -0.032 0.000 1.356 70 I HN 0.537 nan 8.210 nan 0.000 0.524 71 W N 4.950 126.272 121.300 0.037 0.000 2.311 71 W HA 0.510 5.176 4.660 0.009 0.000 0.310 71 W C -0.930 175.616 176.519 0.044 0.000 1.274 71 W CA -0.074 57.283 57.345 0.020 0.000 1.215 71 W CB 0.453 29.916 29.460 0.006 0.000 1.227 71 W HN 0.218 nan 8.180 nan 0.000 0.523 72 I N 8.852 128.930 120.570 -0.820 0.000 2.498 72 I HA 0.265 4.441 4.170 0.009 0.000 0.290 72 I C -1.942 173.221 176.117 -1.590 0.000 1.032 72 I CA -2.395 58.277 61.300 -1.047 0.000 1.073 72 I CB 1.934 39.608 38.000 -0.542 0.000 1.251 72 I HN 0.242 nan 8.210 nan 0.000 0.426 73 P HA 0.153 nan 4.420 nan 0.000 0.276 73 P C -1.014 175.868 177.300 -0.696 0.000 1.243 73 P CA -0.279 62.097 63.100 -1.206 0.000 0.768 73 P CB 0.347 31.473 31.700 -0.956 0.000 0.856 74 E N 2.975 122.892 120.200 -0.471 0.000 2.104 74 E HA 0.152 4.508 4.350 0.009 0.000 0.278 74 E C -0.143 176.325 176.600 -0.220 0.000 1.127 74 E CA -0.165 56.048 56.400 -0.310 0.000 0.897 74 E CB 0.193 29.762 29.700 -0.217 0.000 1.043 74 E HN 0.291 nan 8.360 nan 0.000 0.410 75 I N 4.445 124.889 120.570 -0.211 0.000 2.307 75 I HA 0.211 4.387 4.170 0.009 0.000 0.289 75 I C 0.357 176.404 176.117 -0.117 0.000 1.021 75 I CA -0.314 60.918 61.300 -0.115 0.000 1.224 75 I CB 0.640 38.594 38.000 -0.078 0.000 1.376 75 I HN 0.371 nan 8.210 nan 0.000 0.470 76 R N 5.170 125.641 120.500 -0.049 0.000 2.604 76 R HA 0.564 4.909 4.340 0.009 0.000 0.287 76 R C -0.819 175.558 176.300 0.128 0.000 0.970 76 R CA -0.758 55.311 56.100 -0.051 0.000 0.946 76 R CB 1.573 31.854 30.300 -0.033 0.000 1.127 76 R HN 0.158 nan 8.270 nan 0.000 0.473 77 F N 0.978 120.887 119.950 -0.068 0.000 2.399 77 F HA 0.109 4.641 4.527 0.009 0.000 0.342 77 F C 1.462 177.275 175.800 0.022 0.000 1.106 77 F CA -1.194 56.787 58.000 -0.031 0.000 1.196 77 F CB 1.069 40.021 39.000 -0.080 0.000 1.163 77 F HN 0.253 nan 8.300 nan 0.000 0.547 78 V N 1.754 121.827 119.914 0.264 0.000 2.331 78 V HA -0.175 3.951 4.120 0.009 0.000 0.242 78 V C 0.708 176.900 176.094 0.163 0.000 1.034 78 V CA 1.234 63.642 62.300 0.181 0.000 1.027 78 V CB -0.739 31.188 31.823 0.173 0.000 0.667 78 V HN 0.757 nan 8.190 nan 0.000 0.457 79 N N 1.108 119.925 118.700 0.196 0.000 3.124 79 N HA 0.395 5.140 4.740 0.009 0.000 0.284 79 N C -0.932 174.632 175.510 0.089 0.000 1.209 79 N CA -0.120 53.011 53.050 0.135 0.000 1.149 79 N CB 0.640 39.212 38.487 0.142 0.000 1.434 79 N HN 0.230 nan 8.380 nan 0.000 0.529 80 V N 0.362 120.332 119.914 0.094 0.000 2.962 80 V HA 0.196 4.321 4.120 0.009 0.000 0.313 80 V C 0.844 176.963 176.094 0.042 0.000 1.099 80 V CA -0.860 61.484 62.300 0.074 0.000 0.971 80 V CB 2.177 34.080 31.823 0.133 0.000 1.028 80 V HN 0.454 nan 8.190 nan 0.000 0.430 81 E N 1.947 122.160 120.200 0.021 0.000 1.997 81 E HA -0.079 4.276 4.350 0.009 0.000 0.196 81 E C -0.070 176.537 176.600 0.012 0.000 0.990 81 E CA 1.165 57.574 56.400 0.014 0.000 0.845 81 E CB 0.035 29.738 29.700 0.004 0.000 0.795 81 E HN 0.824 nan 8.360 nan 0.000 0.479 82 N N 0.236 118.940 118.700 0.007 0.000 2.478 82 N HA 0.402 5.147 4.740 0.009 0.000 0.275 82 N C -0.561 174.946 175.510 -0.003 0.000 1.221 82 N CA -0.311 52.740 53.050 0.001 0.000 0.979 82 N CB 0.594 39.081 38.487 -0.000 0.000 1.202 82 N HN 0.231 nan 8.380 nan 0.000 0.564 83 A N 0.191 123.001 122.820 -0.017 0.000 2.577 83 A HA 0.028 4.354 4.320 0.009 0.000 0.233 83 A C 0.391 177.946 177.584 -0.049 0.000 1.076 83 A CA 0.046 52.058 52.037 -0.042 0.000 0.767 83 A CB -0.082 18.888 19.000 -0.050 0.000 1.017 83 A HN 0.654 nan 8.150 nan 0.000 0.511 84 R N 0.626 121.057 120.500 -0.115 0.000 2.774 84 R HA 0.253 4.599 4.340 0.009 0.000 0.269 84 R C -0.974 175.293 176.300 -0.055 0.000 1.068 84 R CA -0.352 55.668 56.100 -0.132 0.000 1.180 84 R CB 0.364 30.394 30.300 -0.451 0.000 1.077 84 R HN 0.629 nan 8.270 nan 0.000 0.513 85 D N 0.243 120.660 120.400 0.029 0.000 2.432 85 D HA 0.359 5.004 4.640 0.009 0.000 0.265 85 D C -1.285 175.066 176.300 0.085 0.000 1.160 85 D CA -0.139 53.888 54.000 0.045 0.000 0.911 85 D CB 1.234 42.064 40.800 0.051 0.000 1.052 85 D HN 0.609 nan 8.370 nan 0.000 0.508 86 A N 2.493 125.353 122.820 0.067 0.000 2.337 86 A HA 0.715 5.041 4.320 0.009 0.000 0.331 86 A C -0.823 176.807 177.584 0.078 0.000 1.137 86 A CA -0.656 51.446 52.037 0.107 0.000 0.807 86 A CB 1.354 20.417 19.000 0.105 0.000 1.250 86 A HN 0.305 nan 8.150 nan 0.000 0.468 87 D N 0.410 120.862 120.400 0.087 0.000 2.788 87 D HA 0.430 5.075 4.640 0.009 0.000 0.247 87 D C -0.843 175.482 176.300 0.042 0.000 1.236 87 D CA -0.096 53.939 54.000 0.058 0.000 0.898 87 D CB 1.895 42.725 40.800 0.050 0.000 1.401 87 D HN 0.205 nan 8.370 nan 0.000 0.549 88 V N 2.604 122.527 119.914 0.015 0.000 2.530 88 V HA 0.102 4.227 4.120 0.009 0.000 0.282 88 V C 1.190 177.232 176.094 -0.087 0.000 1.048 88 V CA -0.127 62.136 62.300 -0.062 0.000 0.997 88 V CB 1.611 33.419 31.823 -0.025 0.000 0.987 88 V HN 0.449 nan 8.190 nan 0.000 0.477 89 V N 3.032 122.845 119.914 -0.168 0.000 2.672 89 V HA 0.214 4.340 4.120 0.009 0.000 0.242 89 V C 0.201 176.207 176.094 -0.147 0.000 1.059 89 V CA 1.135 63.353 62.300 -0.137 0.000 1.081 89 V CB 0.502 32.224 31.823 -0.169 0.000 0.752 89 V HN 1.038 nan 8.190 nan 0.000 0.472 90 D N -1.502 118.779 120.400 -0.198 0.000 2.812 90 D HA 0.342 4.987 4.640 0.009 0.000 0.210 90 D C -1.320 174.907 176.300 -0.121 0.000 1.260 90 D CA -0.264 53.657 54.000 -0.132 0.000 0.817 90 D CB 1.206 41.936 40.800 -0.117 0.000 1.694 90 D HN 0.082 nan 8.370 nan 0.000 0.530 91 I N 2.133 122.688 120.570 -0.025 0.000 2.339 91 I HA 0.443 4.619 4.170 0.009 0.000 0.290 91 I C -0.288 175.862 176.117 0.054 0.000 0.994 91 I CA -0.523 60.811 61.300 0.057 0.000 1.191 91 I CB 1.839 39.940 38.000 0.169 0.000 1.343 91 I HN 0.158 nan 8.210 nan 0.000 0.458 92 S N 5.268 120.987 115.700 0.031 0.000 2.707 92 S HA 0.439 4.915 4.470 0.009 0.000 0.312 92 S C -0.356 174.273 174.600 0.047 0.000 1.116 92 S CA -0.574 57.644 58.200 0.029 0.000 1.078 92 S CB 1.700 64.899 63.200 -0.001 0.000 0.997 92 S HN 0.277 nan 8.310 nan 0.000 0.477 93 V N 3.003 122.984 119.914 0.112 0.000 2.383 93 V HA 0.462 4.587 4.120 0.009 0.000 0.275 93 V C 0.553 176.874 176.094 0.379 0.000 1.036 93 V CA -0.445 61.959 62.300 0.172 0.000 0.889 93 V CB 1.538 33.499 31.823 0.230 0.000 0.985 93 V HN 0.787 nan 8.190 nan 0.000 0.459 94 S N 5.282 121.179 115.700 0.329 0.000 2.616 94 S HA 0.416 4.892 4.470 0.009 0.000 0.277 94 S C -1.442 173.153 174.600 -0.009 0.000 1.234 94 S CA -1.450 56.922 58.200 0.287 0.000 1.028 94 S CB 1.585 64.823 63.200 0.063 0.000 0.988 94 S HN 0.575 nan 8.310 nan 0.000 0.522 95 P HA -0.190 nan 4.420 nan 0.000 0.218 95 P C 0.637 177.581 177.300 -0.593 0.000 1.154 95 P CA 1.573 63.825 63.100 -1.414 0.000 0.872 95 P CB -0.136 31.095 31.700 -0.782 0.000 0.790 96 D N -1.985 118.242 120.400 -0.289 0.000 2.350 96 D HA 0.011 4.657 4.640 0.009 0.000 0.216 96 D C 1.230 177.480 176.300 -0.085 0.000 0.968 96 D CA 1.155 55.064 54.000 -0.151 0.000 0.894 96 D CB -1.091 39.652 40.800 -0.095 0.000 0.909 96 D HN 0.283 nan 8.370 nan 0.000 0.520 97 G N -1.213 107.555 108.800 -0.052 0.000 2.226 97 G HA2 -0.185 3.781 3.960 0.009 0.000 0.176 97 G HA3 -0.185 3.781 3.960 0.009 0.000 0.176 97 G C -0.045 174.840 174.900 -0.025 0.000 1.042 97 G CA -0.035 45.080 45.100 0.024 0.000 0.732 97 G HN 0.418 nan 8.290 nan 0.000 0.494 98 T N 0.648 115.178 114.554 -0.041 0.000 2.767 98 T HA 0.578 4.934 4.350 0.009 0.000 0.284 98 T C 0.556 175.136 174.700 -0.201 0.000 0.973 98 T CA -0.230 61.798 62.100 -0.120 0.000 0.996 98 T CB 1.822 70.648 68.868 -0.069 0.000 0.927 98 T HN 0.570 nan 8.240 nan 0.000 0.456 99 V N 4.683 124.299 119.914 -0.497 0.000 2.612 99 V HA 0.499 4.624 4.120 0.009 0.000 0.301 99 V C -0.036 175.796 176.094 -0.436 0.000 1.046 99 V CA -0.855 61.070 62.300 -0.625 0.000 0.946 99 V CB 1.704 32.736 31.823 -1.319 0.000 1.003 99 V HN 0.704 nan 8.190 nan 0.000 0.459 100 Q N 2.770 122.442 119.800 -0.214 0.000 2.464 100 Q HA 0.350 4.696 4.340 0.009 0.000 0.256 100 Q C -1.536 174.488 176.000 0.039 0.000 1.020 100 Q CA -0.381 55.386 55.803 -0.059 0.000 0.716 100 Q CB 2.211 30.927 28.738 -0.036 0.000 1.230 100 Q HN 0.812 nan 8.270 nan 0.000 0.494 101 Y N 2.540 122.842 120.300 0.003 0.000 2.320 101 Y HA 0.528 5.083 4.550 0.009 0.000 0.324 101 Y C -1.057 174.868 175.900 0.042 0.000 1.190 101 Y CA -0.864 57.283 58.100 0.078 0.000 1.215 101 Y CB 0.929 39.536 38.460 0.244 0.000 1.221 101 Y HN 0.519 nan 8.280 nan 0.000 0.486 102 L N 6.099 126.944 121.223 -0.631 0.000 2.680 102 L HA 0.309 4.654 4.340 0.009 0.000 0.260 102 L C -1.325 175.197 176.870 -0.579 0.000 0.975 102 L CA -0.251 54.304 54.840 -0.475 0.000 0.920 102 L CB 1.136 42.965 42.059 -0.384 0.000 1.234 102 L HN 0.792 nan 8.230 nan 0.000 0.429 103 E N 3.489 123.464 120.200 -0.375 0.000 2.243 103 E HA 0.615 4.970 4.350 0.009 0.000 0.260 103 E C -0.850 175.861 176.600 0.183 0.000 0.985 103 E CA -1.155 55.182 56.400 -0.106 0.000 0.858 103 E CB 1.845 31.580 29.700 0.058 0.000 1.210 103 E HN 0.444 nan 8.360 nan 0.000 0.411 104 R N 1.596 122.240 120.500 0.240 0.000 2.435 104 R HA 0.270 4.615 4.340 0.009 0.000 0.308 104 R C -1.484 174.943 176.300 0.211 0.000 0.975 104 R CA -0.565 55.724 56.100 0.315 0.000 0.867 104 R CB 0.533 31.012 30.300 0.299 0.000 1.171 104 R HN 0.597 nan 8.270 nan 0.000 0.470 105 F N 1.172 121.188 119.950 0.110 0.000 2.509 105 F HA 0.721 5.254 4.527 0.009 0.000 0.334 105 F C -0.545 175.284 175.800 0.048 0.000 1.060 105 F CA -1.063 56.964 58.000 0.045 0.000 0.997 105 F CB 1.664 40.659 39.000 -0.008 0.000 1.271 105 F HN 0.294 nan 8.300 nan 0.000 0.488 106 S N 1.101 116.880 115.700 0.131 0.000 2.776 106 S HA 0.845 5.321 4.470 0.009 0.000 0.284 106 S C -1.096 173.621 174.600 0.195 0.000 1.160 106 S CA -0.258 57.968 58.200 0.045 0.000 1.051 106 S CB 0.630 63.844 63.200 0.024 0.000 1.037 106 S HN 1.345 nan 8.310 nan 0.000 0.485 107 A N 3.106 126.086 122.820 0.266 0.000 2.350 107 A HA 0.916 5.241 4.320 0.009 0.000 0.318 107 A C -0.047 177.508 177.584 -0.048 0.000 1.132 107 A CA -1.261 50.872 52.037 0.160 0.000 0.811 107 A CB 1.230 20.417 19.000 0.312 0.000 1.313 107 A HN 1.054 nan 8.150 nan 0.000 0.454 108 R N 0.935 121.384 120.500 -0.084 0.000 2.265 108 R HA 0.601 4.947 4.340 0.009 0.000 0.328 108 R C -1.602 174.568 176.300 -0.216 0.000 0.969 108 R CA -0.346 55.625 56.100 -0.215 0.000 0.832 108 R CB 0.870 31.084 30.300 -0.143 0.000 1.139 108 R HN 0.344 nan 8.270 nan 0.000 0.457 109 V N 4.941 124.581 119.914 -0.456 0.000 2.716 109 V HA 0.326 4.452 4.120 0.009 0.000 0.304 109 V C 0.150 176.146 176.094 -0.165 0.000 1.053 109 V CA -0.973 61.113 62.300 -0.357 0.000 0.984 109 V CB 1.626 33.056 31.823 -0.655 0.000 1.021 109 V HN 0.743 nan 8.190 nan 0.000 0.467 110 L N 3.448 124.662 121.223 -0.015 0.000 2.337 110 L HA 0.556 4.902 4.340 0.009 0.000 0.269 110 L C -0.133 176.798 176.870 0.102 0.000 1.018 110 L CA 0.211 55.085 54.840 0.057 0.000 0.876 110 L CB 1.212 43.299 42.059 0.048 0.000 1.236 110 L HN 0.769 nan 8.230 nan 0.000 0.436 111 S N 5.927 121.714 115.700 0.144 0.000 2.532 111 S HA 0.663 5.139 4.470 0.009 0.000 0.299 111 S C -2.540 172.101 174.600 0.068 0.000 1.105 111 S CA -1.417 56.853 58.200 0.116 0.000 1.018 111 S CB 1.632 64.900 63.200 0.113 0.000 1.021 111 S HN 0.342 nan 8.310 nan 0.000 0.483 112 P HA 0.245 nan 4.420 nan 0.000 0.269 112 P C -0.992 176.276 177.300 -0.054 0.000 1.217 112 P CA -0.239 62.883 63.100 0.038 0.000 0.783 112 P CB 0.419 32.150 31.700 0.051 0.000 0.898 113 L N 0.373 121.516 121.223 -0.134 0.000 2.309 113 L HA 0.488 4.834 4.340 0.009 0.000 0.261 113 L C 0.070 176.694 176.870 -0.410 0.000 1.021 113 L CA -0.634 53.993 54.840 -0.355 0.000 0.823 113 L CB 1.610 43.318 42.059 -0.585 0.000 1.366 113 L HN 0.191 nan 8.230 nan 0.000 0.423 114 D N -0.006 120.153 120.400 -0.403 0.000 2.477 114 D HA 0.315 4.960 4.640 0.009 0.000 0.239 114 D C -0.206 176.000 176.300 -0.157 0.000 1.102 114 D CA -0.216 53.628 54.000 -0.261 0.000 0.901 114 D CB 0.441 41.105 40.800 -0.225 0.000 1.026 114 D HN 0.263 nan 8.370 nan 0.000 0.515 115 F N 1.622 121.784 119.950 0.355 0.000 2.695 115 F HA 0.219 4.752 4.527 0.009 0.000 0.301 115 F C 2.224 178.280 175.800 0.426 0.000 1.182 115 F CA -0.217 58.030 58.000 0.411 0.000 1.412 115 F CB 0.115 39.350 39.000 0.391 0.000 1.056 115 F HN 0.215 nan 8.300 nan 0.000 0.522 116 R N 0.443 121.135 120.500 0.321 0.000 2.148 116 R HA 0.009 4.354 4.340 0.009 0.000 0.227 116 R C 1.198 177.560 176.300 0.104 0.000 1.103 116 R CA 0.970 57.148 56.100 0.129 0.000 0.983 116 R CB 0.052 30.208 30.300 -0.241 0.000 0.874 116 R HN 0.231 nan 8.270 nan 0.000 0.451 117 R N -0.602 119.953 120.500 0.091 0.000 2.696 117 R HA 0.036 4.382 4.340 0.009 0.000 0.355 117 R C 0.281 176.766 176.300 0.308 0.000 1.138 117 R CA -0.266 55.891 56.100 0.095 0.000 1.059 117 R CB 0.136 30.169 30.300 -0.445 0.000 1.380 117 R HN 0.184 nan 8.270 nan 0.000 0.578 118 Y N 3.370 123.871 120.300 0.335 0.000 2.066 118 Y HA -0.327 4.228 4.550 0.009 0.000 0.235 118 Y C -1.014 174.945 175.900 0.097 0.000 1.262 118 Y CA 2.556 60.837 58.100 0.302 0.000 1.032 118 Y CB -1.070 37.591 38.460 0.335 0.000 0.832 118 Y HN 0.104 nan 8.280 nan 0.000 0.520 119 P HA -0.033 nan 4.420 nan 0.000 0.233 119 P C 0.216 176.842 177.300 -1.125 0.000 1.167 119 P CA 1.469 63.996 63.100 -0.956 0.000 0.770 119 P CB -0.232 31.059 31.700 -0.682 0.000 0.837 120 F N 0.062 119.861 119.950 -0.252 0.000 2.805 120 F HA 0.186 4.719 4.527 0.009 0.000 0.317 120 F C 0.761 176.421 175.800 -0.233 0.000 1.146 120 F CA -1.093 56.717 58.000 -0.317 0.000 1.265 120 F CB -0.111 38.706 39.000 -0.306 0.000 0.992 120 F HN -0.146 nan 8.300 nan 0.000 0.511 121 D N -0.312 120.026 120.400 -0.104 0.000 2.354 121 D HA 0.291 4.937 4.640 0.009 0.000 0.247 121 D C -0.218 176.081 176.300 -0.001 0.000 1.138 121 D CA -0.188 53.776 54.000 -0.060 0.000 0.958 121 D CB 1.770 42.572 40.800 0.004 0.000 1.144 121 D HN -0.094 nan 8.370 nan 0.000 0.458 122 S N -0.042 115.659 115.700 0.002 0.000 2.526 122 S HA 0.396 4.872 4.470 0.009 0.000 0.293 122 S C -0.811 173.796 174.600 0.012 0.000 1.092 122 S CA -0.756 57.472 58.200 0.048 0.000 0.980 122 S CB 1.584 64.781 63.200 -0.005 0.000 1.048 122 S HN 0.375 nan 8.310 nan 0.000 0.483 123 Q N 0.880 120.684 119.800 0.008 0.000 2.458 123 Q HA 0.562 4.907 4.340 0.009 0.000 0.282 123 Q C -0.788 175.095 176.000 -0.196 0.000 1.106 123 Q CA -0.627 55.096 55.803 -0.133 0.000 0.814 123 Q CB 1.953 30.538 28.738 -0.255 0.000 1.425 123 Q HN 0.616 nan 8.270 nan 0.000 0.437 124 T N 0.922 115.324 114.554 -0.253 0.000 3.103 124 T HA 0.498 4.853 4.350 0.009 0.000 0.352 124 T C -0.793 173.597 174.700 -0.516 0.000 1.048 124 T CA -0.346 61.563 62.100 -0.319 0.000 1.175 124 T CB -0.329 68.406 68.868 -0.222 0.000 1.029 124 T HN 0.356 nan 8.240 nan 0.000 0.498 125 L N 4.774 125.669 121.223 -0.546 0.000 2.418 125 L HA 0.565 4.910 4.340 0.009 0.000 0.265 125 L C 0.472 176.986 176.870 -0.594 0.000 1.143 125 L CA -0.873 53.634 54.840 -0.555 0.000 0.809 125 L CB 0.613 42.213 42.059 -0.765 0.000 1.124 125 L HN 0.549 nan 8.230 nan 0.000 0.456 126 H N 3.171 122.151 119.070 -0.150 0.000 2.589 126 H HA 0.521 5.082 4.556 0.009 0.000 0.351 126 H C -0.738 174.417 175.328 -0.287 0.000 1.074 126 H CA -0.502 55.376 56.048 -0.282 0.000 1.203 126 H CB 2.191 31.585 29.762 -0.614 0.000 1.558 126 H HN 0.382 nan 8.280 nan 0.000 0.522 127 I N 2.489 122.997 120.570 -0.104 0.000 2.441 127 I HA 0.099 4.275 4.170 0.009 0.000 0.295 127 I C -0.087 175.926 176.117 -0.174 0.000 0.994 127 I CA -0.614 60.551 61.300 -0.225 0.000 1.144 127 I CB 1.505 39.375 38.000 -0.216 0.000 1.314 127 I HN 0.480 nan 8.210 nan 0.000 0.445 128 Y N 4.079 124.310 120.300 -0.116 0.000 2.472 128 Y HA 0.347 4.903 4.550 0.009 0.000 0.288 128 Y C 0.284 176.227 175.900 0.071 0.000 1.154 128 Y CA -0.323 57.793 58.100 0.027 0.000 1.238 128 Y CB 0.250 38.738 38.460 0.047 0.000 1.287 128 Y HN 0.319 nan 8.280 nan 0.000 0.524 129 L N 0.865 122.231 121.223 0.239 0.000 2.827 129 L HA -0.203 4.143 4.340 0.009 0.000 0.637 129 L C -0.679 176.318 176.870 0.212 0.000 1.007 129 L CA 0.369 55.370 54.840 0.267 0.000 1.336 129 L CB -1.482 40.735 42.059 0.263 0.000 1.826 129 L HN 0.193 nan 8.230 nan 0.000 0.871 130 I N -0.008 120.665 120.570 0.172 0.000 3.100 130 I HA 0.965 5.140 4.170 0.009 0.000 0.312 130 I C -0.084 176.082 176.117 0.082 0.000 1.063 130 I CA -1.265 60.114 61.300 0.132 0.000 1.031 130 I CB 2.212 40.286 38.000 0.123 0.000 1.243 130 I HN 0.177 nan 8.210 nan 0.000 0.483 131 V N 2.170 122.123 119.914 0.065 0.000 2.711 131 V HA 0.477 4.602 4.120 0.009 0.000 0.304 131 V C -0.992 175.118 176.094 0.027 0.000 1.097 131 V CA -0.482 61.830 62.300 0.019 0.000 0.906 131 V CB 1.927 33.749 31.823 -0.001 0.000 1.015 131 V HN 0.889 nan 8.190 nan 0.000 0.427 132 R N 4.211 124.716 120.500 0.008 0.000 2.297 132 R HA 0.674 5.020 4.340 0.009 0.000 0.308 132 R C -0.181 176.134 176.300 0.026 0.000 1.029 132 R CA -0.192 55.919 56.100 0.018 0.000 0.929 132 R CB 1.424 31.725 30.300 0.002 0.000 1.046 132 R HN 0.849 nan 8.270 nan 0.000 0.461 133 S N 1.964 117.683 115.700 0.032 0.000 2.672 133 S HA 0.324 4.800 4.470 0.009 0.000 0.276 133 S C 0.691 175.307 174.600 0.026 0.000 1.207 133 S CA -0.959 57.261 58.200 0.034 0.000 1.002 133 S CB 1.856 65.071 63.200 0.025 0.000 0.998 133 S HN 0.528 nan 8.310 nan 0.000 0.542 134 V N -0.072 119.855 119.914 0.021 0.000 4.535 134 V HA 0.187 4.313 4.120 0.009 0.000 0.173 134 V C 1.395 177.482 176.094 -0.013 0.000 1.036 134 V CA 0.356 62.660 62.300 0.007 0.000 1.412 134 V CB -0.848 30.986 31.823 0.019 0.000 1.991 134 V HN 0.905 nan 8.190 nan 0.000 0.469 135 D N 0.465 120.845 120.400 -0.034 0.000 2.355 135 D HA 0.041 4.686 4.640 0.009 0.000 0.206 135 D C 0.427 176.697 176.300 -0.051 0.000 1.010 135 D CA 0.840 54.814 54.000 -0.044 0.000 0.875 135 D CB 0.480 41.245 40.800 -0.059 0.000 0.966 135 D HN 0.511 nan 8.370 nan 0.000 0.512 136 T N 1.194 115.710 114.554 -0.064 0.000 2.856 136 T HA 0.395 4.751 4.350 0.009 0.000 0.283 136 T C -0.104 174.577 174.700 -0.033 0.000 1.008 136 T CA -0.881 61.182 62.100 -0.062 0.000 0.997 136 T CB 2.476 71.281 68.868 -0.105 0.000 0.992 136 T HN -0.115 nan 8.240 nan 0.000 0.454 137 R N 2.475 122.963 120.500 -0.018 0.000 2.438 137 R HA 0.354 4.700 4.340 0.009 0.000 0.287 137 R C -0.367 175.938 176.300 0.008 0.000 1.077 137 R CA -0.393 55.706 56.100 -0.001 0.000 1.034 137 R CB -0.079 30.221 30.300 -0.000 0.000 0.993 137 R HN 0.595 nan 8.270 nan 0.000 0.459 138 N N 1.698 120.411 118.700 0.023 0.000 2.399 138 N HA 0.481 5.227 4.740 0.009 0.000 0.295 138 N C -0.585 174.942 175.510 0.029 0.000 1.048 138 N CA -0.347 52.723 53.050 0.034 0.000 0.886 138 N CB 1.658 40.172 38.487 0.046 0.000 1.185 138 N HN 0.356 nan 8.380 nan 0.000 0.487 139 I N 1.689 122.279 120.570 0.032 0.000 2.498 139 I HA 0.356 4.532 4.170 0.009 0.000 0.290 139 I C 0.005 176.146 176.117 0.041 0.000 1.032 139 I CA -1.217 60.099 61.300 0.026 0.000 1.073 139 I CB 1.721 39.730 38.000 0.015 0.000 1.251 139 I HN 0.242 nan 8.210 nan 0.000 0.426 140 V N 4.406 124.345 119.914 0.042 0.000 3.295 140 V HA 0.706 4.832 4.120 0.009 0.000 0.308 140 V C -0.370 175.758 176.094 0.056 0.000 1.068 140 V CA -0.538 61.800 62.300 0.064 0.000 1.062 140 V CB 1.934 33.807 31.823 0.083 0.000 1.162 140 V HN 0.721 nan 8.190 nan 0.000 0.456 141 L N 0.214 121.482 121.223 0.076 0.000 2.731 141 L HA 0.674 5.019 4.340 0.009 0.000 0.256 141 L C -0.391 176.520 176.870 0.069 0.000 0.947 141 L CA -0.379 54.491 54.840 0.050 0.000 0.914 141 L CB 1.698 43.779 42.059 0.037 0.000 1.470 141 L HN 1.143 nan 8.230 nan 0.000 0.421 142 A N 2.713 125.547 122.820 0.023 0.000 2.366 142 A HA 0.649 4.975 4.320 0.009 0.000 0.272 142 A C -0.799 176.814 177.584 0.048 0.000 1.135 142 A CA -0.256 51.800 52.037 0.031 0.000 0.804 142 A CB 0.826 19.766 19.000 -0.100 0.000 1.064 142 A HN 0.371 nan 8.150 nan 0.000 0.499 143 V N 3.372 123.340 119.914 0.091 0.000 2.357 143 V HA 0.153 4.278 4.120 0.009 0.000 0.284 143 V C -0.017 176.129 176.094 0.086 0.000 1.018 143 V CA -0.128 62.221 62.300 0.081 0.000 0.841 143 V CB 1.282 33.163 31.823 0.097 0.000 0.991 143 V HN 1.018 nan 8.190 nan 0.000 0.437 144 D N 3.437 123.872 120.400 0.059 0.000 2.363 144 D HA -0.009 4.637 4.640 0.009 0.000 0.220 144 D C 1.588 177.938 176.300 0.084 0.000 0.994 144 D CA 0.569 54.603 54.000 0.058 0.000 0.890 144 D CB 0.214 41.029 40.800 0.025 0.000 0.906 144 D HN 0.478 nan 8.370 nan 0.000 0.530 145 L N 0.002 121.277 121.223 0.087 0.000 2.492 145 L HA 0.093 4.438 4.340 0.009 0.000 0.223 145 L C 1.594 178.543 176.870 0.131 0.000 1.132 145 L CA 0.907 55.804 54.840 0.096 0.000 0.850 145 L CB 0.184 42.285 42.059 0.071 0.000 0.966 145 L HN -0.164 nan 8.230 nan 0.000 0.454 146 E N -0.509 119.779 120.200 0.147 0.000 2.481 146 E HA 0.003 4.359 4.350 0.009 0.000 0.198 146 E C 1.652 178.413 176.600 0.268 0.000 1.027 146 E CA 0.057 56.570 56.400 0.188 0.000 0.900 146 E CB 0.313 30.109 29.700 0.160 0.000 0.993 146 E HN 0.048 nan 8.360 nan 0.000 0.482 147 K N 0.535 121.078 120.400 0.238 0.000 2.402 147 K HA 0.034 4.359 4.320 0.009 0.000 0.204 147 K C 1.085 177.804 176.600 0.199 0.000 1.056 147 K CA 0.592 57.026 56.287 0.246 0.000 1.069 147 K CB 0.418 33.042 32.500 0.207 0.000 0.888 147 K HN 0.100 nan 8.250 nan 0.000 0.546 148 V N 0.096 120.135 119.914 0.208 0.000 3.437 148 V HA 0.034 4.160 4.120 0.009 0.000 0.276 148 V C 0.959 177.164 176.094 0.184 0.000 1.233 148 V CA 0.675 63.087 62.300 0.186 0.000 1.205 148 V CB -2.130 29.814 31.823 0.202 0.000 0.893 148 V HN 0.221 nan 8.190 nan 0.000 0.562 149 G N 1.160 110.110 108.800 0.250 0.000 2.151 149 G HA2 0.239 4.205 3.960 0.009 0.000 0.269 149 G HA3 0.239 4.205 3.960 0.009 0.000 0.269 149 G C -0.041 174.777 174.900 -0.135 0.000 1.069 149 G CA 0.393 45.510 45.100 0.027 0.000 1.080 149 G HN 0.828 nan 8.290 nan 0.000 0.405 150 K N 2.472 122.427 120.400 -0.742 0.000 2.479 150 K HA -0.036 4.290 4.320 0.009 0.000 0.320 150 K C -0.711 175.605 176.600 -0.472 0.000 1.255 150 K CA -0.653 55.370 56.287 -0.439 0.000 1.151 150 K CB 0.230 32.657 32.500 -0.122 0.000 1.421 150 K HN 0.622 nan 8.250 nan 0.000 0.448 151 N N 1.876 120.352 118.700 -0.374 0.000 2.415 151 N HA 0.018 4.763 4.740 0.009 0.000 0.248 151 N C -0.302 175.175 175.510 -0.054 0.000 1.271 151 N CA -0.182 52.813 53.050 -0.092 0.000 0.913 151 N CB 0.587 39.066 38.487 -0.014 0.000 1.129 151 N HN 0.412 nan 8.380 nan 0.000 0.444 152 D N 1.079 121.477 120.400 -0.004 0.000 2.519 152 D HA 0.077 4.723 4.640 0.009 0.000 0.238 152 D C -0.579 175.699 176.300 -0.036 0.000 1.192 152 D CA 0.590 54.581 54.000 -0.015 0.000 0.835 152 D CB 0.071 40.872 40.800 0.003 0.000 0.975 152 D HN 0.429 nan 8.370 nan 0.000 0.490 153 D N -0.642 119.730 120.400 -0.046 0.000 2.497 153 D HA 0.008 4.654 4.640 0.009 0.000 0.256 153 D C 0.308 176.571 176.300 -0.062 0.000 1.273 153 D CA -0.004 53.953 54.000 -0.071 0.000 0.812 153 D CB 1.362 42.126 40.800 -0.059 0.000 1.190 153 D HN -0.015 nan 8.370 nan 0.000 0.524 154 V N 0.949 120.839 119.914 -0.038 0.000 2.509 154 V HA 0.071 4.196 4.120 0.009 0.000 0.297 154 V C 1.386 177.533 176.094 0.088 0.000 1.014 154 V CA 0.042 62.346 62.300 0.006 0.000 1.127 154 V CB -0.176 31.620 31.823 -0.046 0.000 0.925 154 V HN -0.021 nan 8.190 nan 0.000 0.480 155 F N 3.700 123.652 119.950 0.002 0.000 2.150 155 F HA 0.335 4.867 4.527 0.009 0.000 0.273 155 F C 1.173 176.999 175.800 0.044 0.000 1.223 155 F CA 0.160 58.175 58.000 0.026 0.000 1.090 155 F CB 0.244 39.270 39.000 0.043 0.000 1.013 155 F HN 0.538 nan 8.300 nan 0.000 0.515 156 L N 2.214 123.614 121.223 0.295 0.000 3.386 156 L HA -0.154 4.192 4.340 0.009 0.000 0.686 156 L C -0.298 176.667 176.870 0.159 0.000 1.220 156 L CA 0.545 55.460 54.840 0.124 0.000 1.165 156 L CB -2.126 39.980 42.059 0.078 0.000 1.730 156 L HN 0.521 nan 8.230 nan 0.000 0.889 157 T N -0.093 114.388 114.554 -0.121 0.000 2.905 157 T HA 0.437 4.792 4.350 0.009 0.000 0.299 157 T C 1.620 176.414 174.700 0.156 0.000 1.024 157 T CA 0.360 62.413 62.100 -0.078 0.000 1.151 157 T CB 1.031 69.741 68.868 -0.264 0.000 0.987 157 T HN 2.113 nan 8.240 nan 0.000 0.535 158 G N 1.517 110.376 108.800 0.099 0.000 2.195 158 G HA2 -0.196 3.770 3.960 0.009 0.000 0.246 158 G HA3 -0.196 3.770 3.960 0.009 0.000 0.246 158 G C -0.306 174.402 174.900 -0.320 0.000 0.984 158 G CA -0.206 44.848 45.100 -0.076 0.000 0.633 158 G HN 0.798 nan 8.290 nan 0.000 0.525 159 W N 0.862 122.152 121.300 -0.017 0.000 2.844 159 W HA 0.671 5.337 4.660 0.009 0.000 0.340 159 W C -0.715 175.788 176.519 -0.027 0.000 1.093 159 W CA -0.995 56.326 57.345 -0.040 0.000 1.212 159 W CB 1.150 30.572 29.460 -0.063 0.000 1.422 159 W HN -0.102 nan 8.180 nan 0.000 0.515 160 D N 2.360 122.868 120.400 0.180 0.000 2.249 160 D HA 0.339 4.984 4.640 0.009 0.000 0.246 160 D C -0.159 176.205 176.300 0.107 0.000 1.114 160 D CA -0.165 53.896 54.000 0.101 0.000 0.854 160 D CB 1.366 42.187 40.800 0.035 0.000 1.132 160 D HN 0.164 nan 8.370 nan 0.000 0.461 161 I N 2.189 122.796 120.570 0.062 0.000 2.325 161 I HA 0.060 4.236 4.170 0.009 0.000 0.291 161 I C 1.293 177.415 176.117 0.008 0.000 1.019 161 I CA -0.186 61.123 61.300 0.016 0.000 1.302 161 I CB 1.377 39.369 38.000 -0.013 0.000 1.401 161 I HN 0.293 nan 8.210 nan 0.000 0.485 162 E N 3.271 123.472 120.200 0.001 0.000 2.201 162 E HA 0.047 4.403 4.350 0.009 0.000 0.193 162 E C -0.381 176.224 176.600 0.009 0.000 0.957 162 E CA 0.389 56.792 56.400 0.005 0.000 0.858 162 E CB 0.530 30.231 29.700 0.002 0.000 0.816 162 E HN 0.733 nan 8.360 nan 0.000 0.475 163 S N -1.152 114.559 115.700 0.017 0.000 2.674 163 S HA 0.166 4.642 4.470 0.009 0.000 0.321 163 S C -1.235 173.438 174.600 0.121 0.000 0.934 163 S CA -0.898 57.331 58.200 0.049 0.000 0.827 163 S CB -0.775 62.438 63.200 0.022 0.000 1.041 163 S HN 0.150 nan 8.310 nan 0.000 0.470 164 F N 3.852 123.776 119.950 -0.042 0.000 2.404 164 F HA 0.696 5.229 4.527 0.009 0.000 0.354 164 F C 0.494 176.303 175.800 0.015 0.000 1.122 164 F CA 0.481 58.469 58.000 -0.020 0.000 1.080 164 F CB 1.275 40.264 39.000 -0.018 0.000 1.131 164 F HN 1.088 nan 8.300 nan 0.000 0.471 165 T N 3.011 117.386 114.554 -0.298 0.000 2.731 165 T HA 0.835 5.191 4.350 0.009 0.000 0.300 165 T C -1.512 172.926 174.700 -0.437 0.000 1.283 165 T CA -0.727 61.169 62.100 -0.341 0.000 1.005 165 T CB 1.509 70.282 68.868 -0.158 0.000 1.420 165 T HN 0.852 nan 8.240 nan 0.000 0.503 166 A N 0.725 123.292 122.820 -0.421 0.000 2.435 166 A HA 0.740 5.066 4.320 0.009 0.000 0.304 166 A C -0.648 176.742 177.584 -0.323 0.000 1.064 166 A CA -0.781 50.915 52.037 -0.568 0.000 0.727 166 A CB 1.845 20.210 19.000 -1.057 0.000 1.284 166 A HN 1.039 nan 8.150 nan 0.000 0.415 167 V N 3.722 123.486 119.914 -0.250 0.000 2.405 167 V HA 0.139 4.264 4.120 0.009 0.000 0.264 167 V C 1.766 177.770 176.094 -0.150 0.000 1.048 167 V CA 0.377 62.590 62.300 -0.145 0.000 0.966 167 V CB 0.488 32.263 31.823 -0.080 0.000 1.015 167 V HN 1.006 nan 8.190 nan 0.000 0.477 168 V N 2.722 122.563 119.914 -0.122 0.000 2.287 168 V HA -0.101 4.024 4.120 0.009 0.000 0.248 168 V C 1.177 177.225 176.094 -0.077 0.000 1.053 168 V CA 1.140 63.381 62.300 -0.099 0.000 1.027 168 V CB -0.633 31.148 31.823 -0.070 0.000 0.646 168 V HN 0.667 nan 8.190 nan 0.000 0.447 169 K N 2.579 122.937 120.400 -0.070 0.000 2.368 169 K HA 0.383 4.708 4.320 0.009 0.000 0.282 169 K C -2.288 174.265 176.600 -0.078 0.000 1.035 169 K CA -1.567 54.681 56.287 -0.065 0.000 0.973 169 K CB 0.783 33.246 32.500 -0.063 0.000 0.957 169 K HN 0.431 nan 8.250 nan 0.000 0.474 170 P HA 0.290 nan 4.420 nan 0.000 0.283 170 P C -1.291 175.916 177.300 -0.155 0.000 1.278 170 P CA -0.807 62.237 63.100 -0.093 0.000 0.834 170 P CB 1.054 32.718 31.700 -0.061 0.000 1.150 171 A N 1.680 124.357 122.820 -0.238 0.000 2.258 171 A HA 0.440 4.766 4.320 0.009 0.000 0.316 171 A C -0.385 176.838 177.584 -0.602 0.000 1.279 171 A CA -0.480 51.302 52.037 -0.425 0.000 0.876 171 A CB -0.514 18.170 19.000 -0.527 0.000 1.170 171 A HN 0.406 nan 8.150 nan 0.000 0.520 172 N N 2.763 121.186 118.700 -0.461 0.000 2.955 172 N HA 0.427 5.173 4.740 0.009 0.000 0.242 172 N C -0.811 174.524 175.510 -0.291 0.000 1.123 172 N CA -0.131 52.723 53.050 -0.328 0.000 0.949 172 N CB -0.010 38.391 38.487 -0.144 0.000 1.214 172 N HN 0.519 nan 8.380 nan 0.000 0.504 173 F N 0.388 120.314 119.950 -0.041 0.000 2.435 173 F HA 0.532 5.064 4.527 0.009 0.000 0.316 173 F C 1.204 176.986 175.800 -0.029 0.000 1.220 173 F CA -1.427 56.550 58.000 -0.038 0.000 1.241 173 F CB 0.341 39.315 39.000 -0.044 0.000 1.234 173 F HN 0.151 nan 8.300 nan 0.000 0.569 174 A N 1.882 124.830 122.820 0.214 0.000 2.271 174 A HA 0.688 5.013 4.320 0.009 0.000 0.317 174 A C -1.470 176.165 177.584 0.085 0.000 1.245 174 A CA -0.550 51.558 52.037 0.118 0.000 0.857 174 A CB 0.764 19.801 19.000 0.062 0.000 1.175 174 A HN 0.722 nan 8.150 nan 0.000 0.512 175 L N 1.958 123.204 121.223 0.037 0.000 2.427 175 L HA 0.508 4.854 4.340 0.009 0.000 0.264 175 L C -0.175 176.675 176.870 -0.034 0.000 0.989 175 L CA 0.298 55.114 54.840 -0.040 0.000 0.865 175 L CB 0.320 42.288 42.059 -0.152 0.000 1.209 175 L HN 0.907 nan 8.230 nan 0.000 0.430 176 E N 3.441 123.624 120.200 -0.028 0.000 2.326 176 E HA -0.227 4.128 4.350 0.009 0.000 0.195 176 E C -0.432 176.161 176.600 -0.012 0.000 1.367 176 E CA 0.812 57.198 56.400 -0.023 0.000 0.666 176 E CB -0.827 28.854 29.700 -0.032 0.000 1.147 176 E HN 0.976 nan 8.360 nan 0.000 0.384 177 D N -0.429 119.968 120.400 -0.005 0.000 2.782 177 D HA -0.236 4.409 4.640 0.009 0.000 0.231 177 D C -0.009 176.292 176.300 0.001 0.000 1.163 177 D CA 1.837 55.836 54.000 -0.002 0.000 0.680 177 D CB -0.268 40.529 40.800 -0.005 0.000 1.062 177 D HN 0.390 nan 8.370 nan 0.000 0.425 178 R N -0.626 119.877 120.500 0.006 0.000 2.604 178 R HA 0.384 4.729 4.340 0.009 0.000 0.261 178 R C -1.458 174.858 176.300 0.027 0.000 1.080 178 R CA -1.046 55.061 56.100 0.012 0.000 0.917 178 R CB 1.182 31.487 30.300 0.007 0.000 1.252 178 R HN 0.055 nan 8.270 nan 0.000 0.456 179 L N 1.303 122.546 121.223 0.034 0.000 2.326 179 L HA 0.517 4.862 4.340 0.009 0.000 0.278 179 L C -0.551 176.365 176.870 0.077 0.000 1.092 179 L CA 0.381 55.257 54.840 0.058 0.000 0.810 179 L CB 0.897 42.981 42.059 0.041 0.000 1.153 179 L HN 0.607 nan 8.230 nan 0.000 0.439 180 E N 2.121 122.408 120.200 0.145 0.000 2.320 180 E HA 0.589 4.945 4.350 0.009 0.000 0.264 180 E C -1.215 175.493 176.600 0.180 0.000 0.923 180 E CA -0.959 55.544 56.400 0.170 0.000 0.796 180 E CB 1.994 31.811 29.700 0.194 0.000 1.262 180 E HN 0.674 nan 8.360 nan 0.000 0.428 181 S N 0.883 116.660 115.700 0.129 0.000 2.594 181 S HA 0.345 4.820 4.470 0.009 0.000 0.296 181 S C -1.267 173.378 174.600 0.077 0.000 1.124 181 S CA -0.735 57.490 58.200 0.043 0.000 1.011 181 S CB 0.824 64.037 63.200 0.021 0.000 1.016 181 S HN 0.422 nan 8.310 nan 0.000 0.485 182 K N 5.043 125.446 120.400 0.005 0.000 2.371 182 K HA 0.599 4.924 4.320 0.009 0.000 0.251 182 K C -1.556 175.053 176.600 0.014 0.000 0.934 182 K CA -0.731 55.589 56.287 0.054 0.000 0.798 182 K CB 1.153 33.708 32.500 0.091 0.000 1.204 182 K HN 0.632 nan 8.250 nan 0.000 0.427 183 L N 2.013 123.300 121.223 0.107 0.000 2.333 183 L HA 0.368 4.714 4.340 0.009 0.000 0.269 183 L C -0.842 176.157 176.870 0.216 0.000 1.010 183 L CA -0.911 53.991 54.840 0.105 0.000 0.818 183 L CB 2.014 44.157 42.059 0.140 0.000 1.306 183 L HN 0.713 nan 8.230 nan 0.000 0.430 184 D N 1.311 121.769 120.400 0.097 0.000 2.381 184 D HA 0.260 4.905 4.640 0.009 0.000 0.235 184 D C -1.378 174.904 176.300 -0.031 0.000 1.068 184 D CA -0.126 54.005 54.000 0.218 0.000 0.832 184 D CB 0.742 41.670 40.800 0.214 0.000 1.101 184 D HN 0.110 nan 8.370 nan 0.000 0.515 185 Y N 2.014 122.357 120.300 0.071 0.000 2.335 185 Y HA 0.323 4.878 4.550 0.009 0.000 0.339 185 Y C 0.437 176.361 175.900 0.040 0.000 0.987 185 Y CA -0.514 57.575 58.100 -0.019 0.000 1.140 185 Y CB 1.439 39.915 38.460 0.028 0.000 1.173 185 Y HN 0.126 nan 8.280 nan 0.000 0.486 186 Q N 3.482 123.323 119.800 0.069 0.000 2.322 186 Q HA 0.438 4.784 4.340 0.009 0.000 0.265 186 Q C -1.483 174.611 176.000 0.157 0.000 0.985 186 Q CA -1.077 54.727 55.803 0.002 0.000 0.849 186 Q CB 2.294 30.988 28.738 -0.072 0.000 1.274 186 Q HN 0.448 nan 8.270 nan 0.000 0.449 187 L N 3.386 124.637 121.223 0.047 0.000 2.276 187 L HA 0.367 4.713 4.340 0.009 0.000 0.286 187 L C -0.919 175.848 176.870 -0.172 0.000 1.024 187 L CA -0.184 54.658 54.840 0.004 0.000 0.826 187 L CB 0.845 42.780 42.059 -0.206 0.000 1.211 187 L HN 0.474 nan 8.230 nan 0.000 0.422 188 R N 6.586 127.028 120.500 -0.097 0.000 2.229 188 R HA 0.574 4.920 4.340 0.009 0.000 0.328 188 R C -0.700 175.542 176.300 -0.097 0.000 1.009 188 R CA -0.376 55.656 56.100 -0.113 0.000 0.864 188 R CB 0.884 31.146 30.300 -0.063 0.000 1.085 188 R HN 0.802 nan 8.270 nan 0.000 0.453 189 I N -0.927 119.576 120.570 -0.112 0.000 2.828 189 I HA 0.557 4.732 4.170 0.009 0.000 0.302 189 I C -0.216 175.985 176.117 0.140 0.000 1.101 189 I CA -0.886 60.411 61.300 -0.006 0.000 1.031 189 I CB 2.516 40.454 38.000 -0.104 0.000 1.231 189 I HN 0.402 nan 8.210 nan 0.000 0.427 190 S N 3.237 119.071 115.700 0.223 0.000 2.532 190 S HA 0.643 5.119 4.470 0.009 0.000 0.301 190 S C -0.394 174.324 174.600 0.198 0.000 1.083 190 S CA -0.915 57.414 58.200 0.215 0.000 1.025 190 S CB 1.987 65.244 63.200 0.095 0.000 1.056 190 S HN 0.907 nan 8.310 nan 0.000 0.494 191 R N 0.794 121.215 120.500 -0.130 0.000 2.641 191 R HA 0.193 4.538 4.340 0.009 0.000 0.269 191 R C -0.337 175.705 176.300 -0.429 0.000 1.074 191 R CA -0.029 55.603 56.100 -0.779 0.000 1.133 191 R CB 0.333 29.984 30.300 -1.082 0.000 1.029 191 R HN 0.780 nan 8.270 nan 0.000 0.488 192 Q N 3.881 123.360 119.800 -0.534 0.000 2.566 192 Q HA 0.108 4.453 4.340 0.009 0.000 0.221 192 Q C -1.244 174.507 176.000 -0.416 0.000 1.195 192 Q CA -0.413 55.164 55.803 -0.376 0.000 0.967 192 Q CB 0.451 29.030 28.738 -0.265 0.000 1.337 192 Q HN 0.505 nan 8.270 nan 0.000 0.553 193 Y N 0.203 120.250 120.300 -0.421 0.000 2.309 193 Y HA 0.462 5.018 4.550 0.009 0.000 0.327 193 Y C 0.086 175.976 175.900 -0.015 0.000 1.172 193 Y CA -0.611 57.192 58.100 -0.495 0.000 1.280 193 Y CB 0.513 38.556 38.460 -0.695 0.000 1.234 193 Y HN 0.569 nan 8.280 nan 0.000 0.512 194 F N 0.517 120.441 119.950 -0.043 0.000 1.799 194 F HA -0.153 4.379 4.527 0.010 0.000 0.248 194 F C 1.756 177.619 175.800 0.106 0.000 1.276 194 F CA 1.061 59.059 58.000 -0.005 0.000 1.213 194 F CB -0.911 38.014 39.000 -0.125 0.000 2.099 194 F HN 0.402 nan 8.300 nan 0.000 0.103 195 S N 0.869 116.746 115.700 0.295 0.000 2.461 195 S HA -0.228 4.248 4.470 0.009 0.000 0.246 195 S C 1.531 176.207 174.600 0.127 0.000 1.007 195 S CA 1.763 60.062 58.200 0.165 0.000 0.976 195 S CB -1.040 62.322 63.200 0.269 0.000 0.763 195 S HN 0.570 nan 8.310 nan 0.000 0.508 196 Y N 1.271 121.533 120.300 -0.063 0.000 2.439 196 Y HA 0.197 4.753 4.550 0.009 0.000 0.292 196 Y C 2.006 177.869 175.900 -0.061 0.000 1.130 196 Y CA -0.362 57.705 58.100 -0.055 0.000 1.254 196 Y CB -0.553 37.856 38.460 -0.085 0.000 1.000 196 Y HN 0.303 nan 8.280 nan 0.000 0.554 197 I N -0.011 120.574 120.570 0.026 0.000 2.260 197 I HA -0.125 4.050 4.170 0.009 0.000 0.237 197 I C -0.573 175.466 176.117 -0.131 0.000 1.075 197 I CA 0.588 61.859 61.300 -0.048 0.000 1.376 197 I CB -1.329 36.622 38.000 -0.081 0.000 1.107 197 I HN -0.023 nan 8.210 nan 0.000 0.420 198 P HA -0.074 nan 4.420 nan 0.000 0.225 198 P C 0.763 178.010 177.300 -0.089 0.000 1.148 198 P CA 1.366 64.371 63.100 -0.158 0.000 0.779 198 P CB -0.036 31.555 31.700 -0.183 0.000 0.780 199 N N -2.058 116.598 118.700 -0.074 0.000 2.407 199 N HA 0.111 4.857 4.740 0.009 0.000 0.182 199 N C 0.943 176.471 175.510 0.030 0.000 1.079 199 N CA 0.517 53.544 53.050 -0.038 0.000 0.882 199 N CB 0.619 39.057 38.487 -0.081 0.000 1.106 199 N HN 0.077 nan 8.380 nan 0.000 0.461 200 I N 0.503 121.085 120.570 0.021 0.000 3.746 200 I HA 0.097 4.272 4.170 0.009 0.000 0.262 200 I C 2.014 178.150 176.117 0.031 0.000 1.153 200 I CA 0.108 61.479 61.300 0.118 0.000 1.395 200 I CB -0.668 37.343 38.000 0.020 0.000 1.589 200 I HN -0.170 nan 8.210 nan 0.000 0.441 201 I N 1.671 122.239 120.570 -0.005 0.000 2.076 201 I HA -0.256 3.920 4.170 0.009 0.000 0.237 201 I C 2.742 178.745 176.117 -0.191 0.000 1.059 201 I CA 1.708 62.985 61.300 -0.038 0.000 1.317 201 I CB -1.159 36.872 38.000 0.052 0.000 1.037 201 I HN 0.153 nan 8.210 nan 0.000 0.398 202 L N 0.489 121.551 121.223 -0.269 0.000 1.970 202 L HA -0.187 4.158 4.340 0.009 0.000 0.212 202 L C 0.023 176.438 176.870 -0.759 0.000 1.071 202 L CA 2.004 56.499 54.840 -0.574 0.000 0.751 202 L CB -2.359 39.305 42.059 -0.658 0.000 0.889 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.213 nan 4.420 nan 0.000 0.217 203 P C 1.890 178.820 177.300 -0.616 0.000 1.148 203 P CA 1.628 64.479 63.100 -0.414 0.000 0.828 203 P CB -0.031 31.599 31.700 -0.117 0.000 0.783 204 M N -1.945 117.275 119.600 -0.633 0.000 2.296 204 M HA -0.104 4.381 4.480 0.009 0.000 0.265 204 M C 1.756 177.780 176.300 -0.461 0.000 1.064 204 M CA 1.519 56.458 55.300 -0.602 0.000 1.109 204 M CB -0.431 31.942 32.600 -0.378 0.000 1.396 204 M HN -0.030 nan 8.290 nan 0.000 0.430 205 L N -1.495 119.428 121.223 -0.501 0.000 2.071 205 L HA -0.093 4.252 4.340 0.009 0.000 0.201 205 L C 2.197 178.569 176.870 -0.831 0.000 1.076 205 L CA 1.020 55.423 54.840 -0.729 0.000 0.755 205 L CB -0.912 40.778 42.059 -0.615 0.000 0.915 205 L HN 0.198 nan 8.230 nan 0.000 0.445 206 F N 1.175 120.771 119.950 -0.590 0.000 2.053 206 F HA -0.385 4.148 4.527 0.010 0.000 0.295 206 F C 2.563 178.147 175.800 -0.361 0.000 1.102 206 F CA 1.804 59.590 58.000 -0.356 0.000 1.225 206 F CB -0.518 38.371 39.000 -0.184 0.000 0.961 206 F HN 0.186 nan 8.300 nan 0.000 0.495 207 I N -0.999 119.479 120.570 -0.153 0.000 2.756 207 I HA -0.162 4.013 4.170 0.009 0.000 0.262 207 I C 1.999 177.960 176.117 -0.260 0.000 1.225 207 I CA 1.046 62.249 61.300 -0.162 0.000 1.472 207 I CB -0.331 37.586 38.000 -0.138 0.000 1.094 207 I HN 0.171 nan 8.210 nan 0.000 0.454 208 L N 0.041 120.978 121.223 -0.476 0.000 2.162 208 L HA 0.072 4.418 4.340 0.009 0.000 0.205 208 L C 2.035 178.298 176.870 -1.011 0.000 1.086 208 L CA 1.548 55.927 54.840 -0.768 0.000 0.778 208 L CB -0.533 40.977 42.059 -0.914 0.000 0.928 208 L HN 0.081 nan 8.230 nan 0.000 0.446 209 F N 0.331 119.859 119.950 -0.704 0.000 2.039 209 F HA -0.140 4.392 4.527 0.008 0.000 0.294 209 F C 2.458 178.033 175.800 -0.374 0.000 1.130 209 F CA 1.249 58.910 58.000 -0.565 0.000 1.189 209 F CB -1.355 37.559 39.000 -0.142 0.000 0.983 209 F HN -0.039 nan 8.300 nan 0.000 0.471 210 I N 0.155 120.697 120.570 -0.047 0.000 2.130 210 I HA -0.488 3.688 4.170 0.009 0.000 0.241 210 I C 2.747 178.786 176.117 -0.130 0.000 1.023 210 I CA 2.111 63.364 61.300 -0.079 0.000 1.293 210 I CB -0.964 36.988 38.000 -0.080 0.000 1.001 210 I HN 0.285 nan 8.210 nan 0.000 0.407 211 S N 1.115 116.662 115.700 -0.255 0.000 2.389 211 S HA -0.237 4.238 4.470 0.009 0.000 0.231 211 S C 1.322 175.792 174.600 -0.216 0.000 1.052 211 S CA 2.157 60.181 58.200 -0.295 0.000 1.053 211 S CB -0.526 62.301 63.200 -0.620 0.000 0.886 211 S HN 0.629 nan 8.310 nan 0.000 0.456 212 W N 0.625 121.736 121.300 -0.315 0.000 3.067 212 W HA 0.598 5.262 4.660 0.008 0.000 0.417 212 W C 1.215 177.491 176.519 -0.404 0.000 1.029 212 W CA -0.500 56.483 57.345 -0.602 0.000 1.992 212 W CB -1.501 27.589 29.460 -0.617 0.000 1.122 212 W HN 0.012 nan 8.180 nan 0.000 0.681 213 T N 1.332 115.958 114.554 0.120 0.000 3.051 213 T HA 0.038 4.394 4.350 0.009 0.000 0.269 213 T C 1.656 176.479 174.700 0.204 0.000 1.127 213 T CA 1.655 63.828 62.100 0.122 0.000 1.107 213 T CB -0.145 68.729 68.868 0.009 0.000 0.898 213 T HN 0.299 nan 8.240 nan 0.000 0.517 214 A N -0.418 122.429 122.820 0.046 0.000 2.412 214 A HA 0.383 4.708 4.320 0.009 0.000 0.253 214 A C 1.157 178.880 177.584 0.232 0.000 1.334 214 A CA -0.162 51.931 52.037 0.094 0.000 0.929 214 A CB -0.858 18.154 19.000 0.021 0.000 0.983 214 A HN 0.667 nan 8.150 nan 0.000 0.508 215 F N -2.393 117.696 119.950 0.231 0.000 2.731 215 F HA 0.087 4.618 4.527 0.008 0.000 0.298 215 F C 1.009 176.647 175.800 -0.271 0.000 1.106 215 F CA -0.428 57.496 58.000 -0.127 0.000 1.329 215 F CB 0.380 39.132 39.000 -0.414 0.000 1.100 215 F HN 0.510 nan 8.300 nan 0.000 0.592 216 W N 0.825 122.199 121.300 0.123 0.000 2.862 216 W HA 0.324 4.988 4.660 0.007 0.000 0.426 216 W C 0.261 176.805 176.519 0.042 0.000 0.950 216 W CA 0.001 57.380 57.345 0.056 0.000 2.150 216 W CB 0.524 30.005 29.460 0.034 0.000 1.161 216 W HN -0.234 nan 8.180 nan 0.000 0.696 217 S N -0.509 115.318 115.700 0.212 0.000 2.569 217 S HA 0.498 4.974 4.470 0.009 0.000 0.280 217 S C 0.579 175.241 174.600 0.104 0.000 1.111 217 S CA -0.206 58.080 58.200 0.143 0.000 0.887 217 S CB 1.779 65.058 63.200 0.133 0.000 1.095 217 S HN -0.002 nan 8.310 nan 0.000 0.476 218 T N 0.630 115.236 114.554 0.088 0.000 2.959 218 T HA 0.147 4.502 4.350 0.009 0.000 0.254 218 T C 0.511 175.276 174.700 0.108 0.000 1.003 218 T CA 0.143 62.294 62.100 0.086 0.000 0.950 218 T CB -0.012 68.894 68.868 0.064 0.000 1.090 218 T HN 0.693 nan 8.240 nan 0.000 0.503 219 S N 2.479 118.234 115.700 0.092 0.000 2.701 219 S HA 0.235 4.710 4.470 0.009 0.000 0.317 219 S C 0.914 175.568 174.600 0.091 0.000 1.149 219 S CA -0.771 57.484 58.200 0.092 0.000 1.052 219 S CB -0.229 63.009 63.200 0.063 0.000 1.257 219 S HN 0.260 nan 8.310 nan 0.000 0.532 220 Y N 3.234 123.493 120.300 -0.068 0.000 2.100 220 Y HA -0.373 4.181 4.550 0.005 0.000 0.267 220 Y C 2.029 177.876 175.900 -0.089 0.000 1.250 220 Y CA 2.565 60.568 58.100 -0.162 0.000 1.105 220 Y CB -0.452 37.735 38.460 -0.455 0.000 0.924 220 Y HN 0.758 nan 8.280 nan 0.000 0.508 221 E N -0.896 119.292 120.200 -0.021 0.000 2.058 221 E HA -0.236 4.119 4.350 0.009 0.000 0.194 221 E C 2.215 178.767 176.600 -0.080 0.000 0.997 221 E CA 1.280 57.639 56.400 -0.068 0.000 0.801 221 E CB -0.457 29.247 29.700 0.006 0.000 0.746 221 E HN 0.539 nan 8.360 nan 0.000 0.450 222 A N 0.825 123.624 122.820 -0.034 0.000 2.208 222 A HA -0.029 4.297 4.320 0.009 0.000 0.209 222 A C 1.513 179.076 177.584 -0.034 0.000 1.161 222 A CA 0.552 52.575 52.037 -0.024 0.000 0.782 222 A CB -0.044 18.959 19.000 0.005 0.000 0.816 222 A HN 0.070 nan 8.150 nan 0.000 0.477 223 N N -0.514 118.149 118.700 -0.063 0.000 2.409 223 N HA -0.035 4.710 4.740 0.009 0.000 0.174 223 N C 1.725 177.159 175.510 -0.127 0.000 1.037 223 N CA 1.465 54.481 53.050 -0.058 0.000 0.898 223 N CB 0.179 38.664 38.487 -0.002 0.000 1.010 223 N HN 0.420 nan 8.380 nan 0.000 0.445 224 V N -2.666 117.099 119.914 -0.250 0.000 2.599 224 V HA 0.053 4.178 4.120 0.009 0.000 0.245 224 V C 1.912 177.934 176.094 -0.120 0.000 1.046 224 V CA 1.356 63.511 62.300 -0.241 0.000 1.065 224 V CB -1.030 30.547 31.823 -0.409 0.000 0.703 224 V HN 0.010 nan 8.190 nan 0.000 0.464 225 T N 1.322 115.814 114.554 -0.103 0.000 2.803 225 T HA -0.049 4.307 4.350 0.009 0.000 0.269 225 T C 1.796 176.478 174.700 -0.030 0.000 1.052 225 T CA 1.912 63.982 62.100 -0.051 0.000 1.136 225 T CB -0.287 68.557 68.868 -0.039 0.000 0.864 225 T HN 0.298 nan 8.240 nan 0.000 0.467 226 L N 0.849 122.051 121.223 -0.035 0.000 2.034 226 L HA 0.066 4.412 4.340 0.009 0.000 0.203 226 L C 2.537 179.401 176.870 -0.010 0.000 1.074 226 L CA 1.567 56.394 54.840 -0.021 0.000 0.748 226 L CB -1.131 40.915 42.059 -0.022 0.000 0.905 226 L HN 0.122 nan 8.230 nan 0.000 0.439 227 V N -0.955 118.951 119.914 -0.013 0.000 2.427 227 V HA -0.196 3.930 4.120 0.009 0.000 0.248 227 V C 2.644 178.800 176.094 0.102 0.000 1.051 227 V CA 1.106 63.418 62.300 0.020 0.000 1.048 227 V CB -0.129 31.706 31.823 0.020 0.000 0.666 227 V HN 0.222 nan 8.190 nan 0.000 0.456 228 V N -0.561 119.389 119.914 0.061 0.000 2.379 228 V HA -0.190 3.935 4.120 0.009 0.000 0.245 228 V C 2.587 178.727 176.094 0.076 0.000 1.044 228 V CA 2.194 64.541 62.300 0.078 0.000 1.036 228 V CB -0.137 31.706 31.823 0.034 0.000 0.664 228 V HN 0.551 nan 8.190 nan 0.000 0.453 229 S N 0.108 115.838 115.700 0.050 0.000 2.383 229 S HA -0.209 4.266 4.470 0.009 0.000 0.229 229 S C 2.124 176.764 174.600 0.067 0.000 1.030 229 S CA 2.017 60.245 58.200 0.045 0.000 1.002 229 S CB -0.361 62.854 63.200 0.025 0.000 0.829 229 S HN 0.900 nan 8.310 nan 0.000 0.467 230 T N 0.591 115.207 114.554 0.103 0.000 2.857 230 T HA 0.034 4.390 4.350 0.009 0.000 0.266 230 T C 1.750 176.549 174.700 0.166 0.000 1.048 230 T CA 0.848 63.040 62.100 0.153 0.000 1.139 230 T CB -0.582 68.393 68.868 0.178 0.000 0.874 230 T HN 0.222 nan 8.240 nan 0.000 0.455 231 L N 0.808 122.149 121.223 0.196 0.000 2.081 231 L HA 0.075 4.420 4.340 0.009 0.000 0.212 231 L C 2.269 179.091 176.870 -0.080 0.000 1.080 231 L CA 1.373 56.114 54.840 -0.165 0.000 0.754 231 L CB -0.675 41.416 42.059 0.054 0.000 0.893 231 L HN 0.338 nan 8.230 nan 0.000 0.433 232 I N -0.844 119.740 120.570 0.023 0.000 2.163 232 I HA -0.258 3.918 4.170 0.009 0.000 0.240 232 I C 2.475 178.623 176.117 0.052 0.000 1.081 232 I CA 1.143 62.467 61.300 0.041 0.000 1.353 232 I CB -0.482 37.544 38.000 0.043 0.000 1.054 232 I HN 0.332 nan 8.210 nan 0.000 0.407 233 A N -0.401 122.459 122.820 0.066 0.000 2.139 233 A HA -0.318 4.008 4.320 0.009 0.000 0.221 233 A C 2.027 179.710 177.584 0.166 0.000 1.159 233 A CA 2.158 54.266 52.037 0.120 0.000 0.662 233 A CB -1.047 18.014 19.000 0.102 0.000 0.796 233 A HN 0.651 nan 8.150 nan 0.000 0.463 234 H N -1.226 117.789 119.070 -0.091 0.000 2.520 234 H HA 0.238 4.799 4.556 0.009 0.000 0.279 234 H C 1.611 176.862 175.328 -0.128 0.000 0.990 234 H CA 0.934 56.855 56.048 -0.212 0.000 1.288 234 H CB -0.058 29.367 29.762 -0.561 0.000 1.446 234 H HN 0.409 nan 8.280 nan 0.000 0.538 235 I N 0.317 120.885 120.570 -0.003 0.000 2.353 235 I HA -0.145 4.030 4.170 0.009 0.000 0.248 235 I C 2.630 178.744 176.117 -0.005 0.000 1.119 235 I CA 0.796 62.118 61.300 0.037 0.000 1.417 235 I CB -0.361 37.700 38.000 0.103 0.000 1.078 235 I HN 0.408 nan 8.210 nan 0.000 0.421 236 A N 1.087 123.922 122.820 0.025 0.000 1.917 236 A HA -0.240 4.086 4.320 0.009 0.000 0.219 236 A C 2.048 179.561 177.584 -0.119 0.000 1.182 236 A CA 1.883 53.905 52.037 -0.026 0.000 0.633 236 A CB -0.924 18.090 19.000 0.022 0.000 0.819 236 A HN 0.341 nan 8.150 nan 0.000 0.448 237 F N -0.474 119.344 119.950 -0.220 0.000 2.187 237 F HA -0.036 4.496 4.527 0.009 0.000 0.295 237 F C 2.153 177.784 175.800 -0.283 0.000 1.091 237 F CA 1.227 59.070 58.000 -0.262 0.000 1.308 237 F CB -0.900 37.911 39.000 -0.315 0.000 1.030 237 F HN 0.324 nan 8.300 nan 0.000 0.487 238 N N 0.868 119.457 118.700 -0.185 0.000 2.036 238 N HA -0.224 4.521 4.740 0.009 0.000 0.195 238 N C 1.821 177.277 175.510 -0.091 0.000 1.037 238 N CA 1.885 54.844 53.050 -0.150 0.000 0.855 238 N CB -0.336 38.113 38.487 -0.063 0.000 1.033 238 N HN 0.211 nan 8.380 nan 0.000 0.423 239 I N -0.288 120.234 120.570 -0.079 0.000 2.226 239 I HA -0.222 3.953 4.170 0.009 0.000 0.245 239 I C 2.093 178.137 176.117 -0.121 0.000 1.100 239 I CA 0.505 61.755 61.300 -0.083 0.000 1.374 239 I CB -0.246 37.715 38.000 -0.066 0.000 1.057 239 I HN 0.267 nan 8.210 nan 0.000 0.413 240 L N 0.268 121.392 121.223 -0.164 0.000 2.043 240 L HA -0.221 4.125 4.340 0.009 0.000 0.212 240 L C 2.325 179.091 176.870 -0.173 0.000 1.075 240 L CA 1.877 56.598 54.840 -0.198 0.000 0.752 240 L CB -0.377 41.496 42.059 -0.310 0.000 0.891 240 L HN -0.004 nan 8.230 nan 0.000 0.432 241 V N -0.767 119.050 119.914 -0.162 0.000 2.407 241 V HA -0.178 3.947 4.120 0.009 0.000 0.245 241 V C 2.277 178.250 176.094 -0.200 0.000 1.041 241 V CA 1.531 63.731 62.300 -0.166 0.000 1.040 241 V CB -0.502 31.244 31.823 -0.128 0.000 0.671 241 V HN 0.532 nan 8.190 nan 0.000 0.455 242 E N -0.573 119.528 120.200 -0.165 0.000 2.533 242 E HA -0.141 4.214 4.350 0.009 0.000 0.201 242 E C 1.716 178.223 176.600 -0.156 0.000 1.097 242 E CA 0.855 57.156 56.400 -0.166 0.000 0.887 242 E CB 0.165 29.798 29.700 -0.111 0.000 0.855 242 E HN 0.528 nan 8.360 nan 0.000 0.540 243 T N -0.331 114.133 114.554 -0.149 0.000 3.071 243 T HA 0.092 4.447 4.350 0.009 0.000 0.239 243 T C 0.981 175.615 174.700 -0.110 0.000 0.997 243 T CA -0.096 61.934 62.100 -0.117 0.000 1.134 243 T CB 0.188 68.994 68.868 -0.103 0.000 0.928 243 T HN 0.104 nan 8.240 nan 0.000 0.453 244 N N 1.995 120.628 118.700 -0.112 0.000 2.843 244 N HA 0.243 4.989 4.740 0.009 0.000 0.284 244 N C -1.306 174.131 175.510 -0.122 0.000 1.274 244 N CA 0.141 53.151 53.050 -0.067 0.000 1.045 244 N CB 0.276 38.759 38.487 -0.007 0.000 1.370 244 N HN 0.170 nan 8.380 nan 0.000 0.525 245 L N 1.073 122.167 121.223 -0.215 0.000 2.592 245 L HA 0.424 4.769 4.340 0.009 0.000 0.258 245 L C -2.380 174.290 176.870 -0.334 0.000 0.926 245 L CA -1.702 52.901 54.840 -0.396 0.000 0.885 245 L CB 2.481 44.211 42.059 -0.549 0.000 1.380 245 L HN -0.003 nan 8.230 nan 0.000 0.415 246 P HA 0.248 nan 4.420 nan 0.000 0.276 246 P C -0.996 176.173 177.300 -0.219 0.000 1.261 246 P CA -0.572 62.401 63.100 -0.212 0.000 0.800 246 P CB 0.666 32.306 31.700 -0.100 0.000 1.066 247 K N 1.109 121.428 120.400 -0.134 0.000 2.278 247 K HA 0.124 4.449 4.320 0.009 0.000 0.237 247 K C 0.620 177.133 176.600 -0.144 0.000 1.229 247 K CA 0.137 56.343 56.287 -0.135 0.000 1.155 247 K CB -1.342 31.105 32.500 -0.088 0.000 1.590 247 K HN 0.545 nan 8.250 nan 0.000 0.290 248 T N -0.467 113.940 114.554 -0.245 0.000 2.937 248 T HA 0.103 4.458 4.350 0.009 0.000 0.316 248 T C -1.070 173.452 174.700 -0.296 0.000 1.079 248 T CA -0.839 61.031 62.100 -0.383 0.000 1.131 248 T CB 0.748 69.053 68.868 -0.938 0.000 1.000 248 T HN 0.249 nan 8.240 nan 0.000 0.549 249 P HA 0.186 nan 4.420 nan 0.000 0.261 249 P C -0.325 177.006 177.300 0.052 0.000 1.268 249 P CA -0.122 62.965 63.100 -0.022 0.000 0.833 249 P CB -0.193 31.548 31.700 0.069 0.000 1.231 250 Y N -1.464 118.860 120.300 0.039 0.000 2.732 250 Y HA 0.786 5.341 4.550 0.009 0.000 0.327 250 Y C 0.101 176.031 175.900 0.051 0.000 1.162 250 Y CA -2.195 55.929 58.100 0.039 0.000 1.238 250 Y CB 0.081 38.561 38.460 0.033 0.000 1.443 250 Y HN -0.328 nan 8.280 nan 0.000 0.584 251 M N 2.374 122.129 119.600 0.259 0.000 2.167 251 M HA 0.393 4.878 4.480 0.009 0.000 0.333 251 M C -0.822 175.682 176.300 0.340 0.000 1.030 251 M CA -0.407 55.015 55.300 0.203 0.000 0.963 251 M CB 1.107 33.842 32.600 0.225 0.000 1.589 251 M HN 0.847 nan 8.290 nan 0.000 0.431 252 T N 2.553 117.266 114.554 0.265 0.000 2.795 252 T HA 0.052 4.408 4.350 0.009 0.000 0.314 252 T C 0.632 175.739 174.700 0.678 0.000 1.069 252 T CA -0.139 62.203 62.100 0.403 0.000 1.071 252 T CB 0.327 69.338 68.868 0.240 0.000 0.988 252 T HN 0.707 nan 8.240 nan 0.000 0.543 253 Y N 1.917 122.643 120.300 0.710 0.000 2.109 253 Y HA -0.091 4.464 4.550 0.009 0.000 0.285 253 Y C 2.712 178.874 175.900 0.436 0.000 1.131 253 Y CA 2.208 60.809 58.100 0.836 0.000 1.121 253 Y CB -1.177 37.822 38.460 0.898 0.000 0.987 253 Y HN 0.762 nan 8.280 nan 0.000 0.495 254 T N -0.782 114.018 114.554 0.410 0.000 3.025 254 T HA -0.067 4.288 4.350 0.009 0.000 0.270 254 T C 1.971 176.725 174.700 0.091 0.000 1.126 254 T CA 0.916 63.131 62.100 0.192 0.000 1.105 254 T CB -0.888 68.190 68.868 0.349 0.000 0.884 254 T HN 0.538 nan 8.240 nan 0.000 0.522 255 G N 1.073 109.958 108.800 0.141 0.000 2.396 255 G HA2 0.175 4.141 3.960 0.009 0.000 0.214 255 G HA3 0.175 4.141 3.960 0.009 0.000 0.214 255 G C 1.720 176.686 174.900 0.110 0.000 1.166 255 G CA 0.522 45.680 45.100 0.098 0.000 0.793 255 G HN 0.589 nan 8.290 nan 0.000 0.533 256 A N 1.661 124.537 122.820 0.094 0.000 1.832 256 A HA 0.069 4.395 4.320 0.009 0.000 0.214 256 A C 2.364 179.949 177.584 0.002 0.000 1.204 256 A CA 1.397 53.471 52.037 0.061 0.000 0.606 256 A CB -0.642 18.319 19.000 -0.065 0.000 0.849 256 A HN 0.742 nan 8.150 nan 0.000 0.445 257 I N -2.709 117.742 120.570 -0.199 0.000 3.164 257 I HA -0.039 4.136 4.170 0.009 0.000 0.278 257 I C 1.625 177.709 176.117 -0.055 0.000 1.320 257 I CA 1.185 62.362 61.300 -0.206 0.000 1.422 257 I CB -0.110 37.679 38.000 -0.350 0.000 1.066 257 I HN 0.317 nan 8.210 nan 0.000 0.503 258 I N -0.472 120.116 120.570 0.030 0.000 3.645 258 I HA -0.025 4.150 4.170 0.009 0.000 0.300 258 I C 1.810 178.054 176.117 0.212 0.000 1.260 258 I CA 0.348 61.700 61.300 0.087 0.000 1.365 258 I CB 0.289 38.314 38.000 0.041 0.000 1.077 258 I HN 0.333 nan 8.210 nan 0.000 0.439 259 F N 0.406 120.413 119.950 0.095 0.000 2.505 259 F HA 0.058 4.590 4.527 0.010 0.000 0.289 259 F C 2.170 178.049 175.800 0.132 0.000 1.101 259 F CA 0.779 58.904 58.000 0.209 0.000 1.446 259 F CB 0.003 39.086 39.000 0.138 0.000 1.123 259 F HN -0.145 nan 8.300 nan 0.000 0.564 260 M N 0.248 119.851 119.600 0.005 0.000 2.108 260 M HA -0.202 4.283 4.480 0.009 0.000 0.261 260 M C 2.041 178.190 176.300 -0.252 0.000 1.066 260 M CA 1.850 57.042 55.300 -0.179 0.000 1.107 260 M CB -0.468 32.000 32.600 -0.220 0.000 1.356 260 M HN 0.223 nan 8.290 nan 0.000 0.406 261 I N -0.842 119.626 120.570 -0.170 0.000 2.756 261 I HA -0.294 3.881 4.170 0.009 0.000 0.262 261 I C 1.678 177.698 176.117 -0.162 0.000 1.225 261 I CA 0.939 62.133 61.300 -0.175 0.000 1.472 261 I CB -0.459 37.447 38.000 -0.155 0.000 1.094 261 I HN 0.263 nan 8.210 nan 0.000 0.454 262 Y N 0.045 120.234 120.300 -0.185 0.000 2.421 262 Y HA -0.157 4.398 4.550 0.009 0.000 0.292 262 Y C 2.120 178.001 175.900 -0.031 0.000 1.136 262 Y CA 0.890 58.880 58.100 -0.184 0.000 1.255 262 Y CB -0.034 38.295 38.460 -0.218 0.000 0.991 262 Y HN 0.079 nan 8.280 nan 0.000 0.552 263 L N -2.092 119.200 121.223 0.117 0.000 2.209 263 L HA -0.062 4.283 4.340 0.009 0.000 0.207 263 L C 1.502 178.646 176.870 0.457 0.000 1.094 263 L CA 1.183 56.172 54.840 0.247 0.000 0.790 263 L CB -1.297 40.871 42.059 0.182 0.000 0.932 263 L HN 0.080 nan 8.230 nan 0.000 0.447 264 F N -2.164 117.818 119.950 0.053 0.000 2.771 264 F HA -0.064 4.469 4.527 0.009 0.000 0.299 264 F C 1.772 177.563 175.800 -0.015 0.000 1.177 264 F CA 0.128 58.103 58.000 -0.041 0.000 1.450 264 F CB -0.953 38.020 39.000 -0.045 0.000 1.114 264 F HN 0.103 nan 8.300 nan 0.000 0.587 265 Y N -2.870 117.542 120.300 0.186 0.000 2.559 265 Y HA 0.011 4.566 4.550 0.009 0.000 0.279 265 Y C 2.180 178.226 175.900 0.242 0.000 1.117 265 Y CA 0.116 58.306 58.100 0.150 0.000 1.263 265 Y CB -0.547 37.945 38.460 0.053 0.000 1.230 265 Y HN -0.037 nan 8.280 nan 0.000 0.528 266 F N 0.641 120.746 119.950 0.258 0.000 2.051 266 F HA -0.199 4.334 4.527 0.010 0.000 0.296 266 F C 2.494 178.404 175.800 0.183 0.000 1.122 266 F CA 1.861 59.971 58.000 0.183 0.000 1.201 266 F CB -0.902 38.172 39.000 0.123 0.000 0.978 266 F HN -0.106 nan 8.300 nan 0.000 0.472 267 V N -0.381 119.631 119.914 0.164 0.000 2.490 267 V HA -0.107 4.019 4.120 0.009 0.000 0.250 267 V C 2.385 178.657 176.094 0.297 0.000 1.061 267 V CA 1.514 63.881 62.300 0.111 0.000 1.064 267 V CB -1.940 29.971 31.823 0.147 0.000 0.670 267 V HN 0.389 nan 8.190 nan 0.000 0.461 268 A N 0.477 123.560 122.820 0.439 0.000 1.884 268 A HA -0.178 4.147 4.320 0.009 0.000 0.219 268 A C 2.435 180.185 177.584 0.277 0.000 1.197 268 A CA 2.678 55.047 52.037 0.553 0.000 0.637 268 A CB -1.190 18.061 19.000 0.419 0.000 0.827 268 A HN 0.532 nan 8.150 nan 0.000 0.450 269 V N 0.073 120.081 119.914 0.156 0.000 2.626 269 V HA -0.183 3.942 4.120 0.009 0.000 0.252 269 V C 2.355 178.452 176.094 0.005 0.000 1.067 269 V CA 1.348 63.693 62.300 0.076 0.000 1.081 269 V CB -0.578 31.288 31.823 0.071 0.000 0.686 269 V HN 0.482 nan 8.190 nan 0.000 0.468 270 I N -0.140 120.376 120.570 -0.090 0.000 2.072 270 I HA -0.170 4.005 4.170 0.009 0.000 0.235 270 I C 2.591 178.711 176.117 0.005 0.000 1.058 270 I CA 1.468 62.702 61.300 -0.110 0.000 1.320 270 I CB -1.308 36.578 38.000 -0.189 0.000 1.047 270 I HN 0.384 nan 8.210 nan 0.000 0.397 271 E N 1.118 121.340 120.200 0.037 0.000 2.082 271 E HA -0.259 4.096 4.350 0.009 0.000 0.215 271 E C 2.167 178.802 176.600 0.059 0.000 1.048 271 E CA 3.127 59.529 56.400 0.003 0.000 0.869 271 E CB -0.389 29.258 29.700 -0.088 0.000 0.773 271 E HN 0.361 nan 8.360 nan 0.000 0.466 272 V N -1.102 118.896 119.914 0.141 0.000 2.568 272 V HA -0.176 3.950 4.120 0.009 0.000 0.253 272 V C 2.261 178.518 176.094 0.273 0.000 1.072 272 V CA 2.340 64.757 62.300 0.196 0.000 1.084 272 V CB -1.151 30.789 31.823 0.194 0.000 0.676 272 V HN 0.108 nan 8.190 nan 0.000 0.469 273 T N -0.624 114.069 114.554 0.232 0.000 3.043 273 T HA 0.088 4.443 4.350 0.009 0.000 0.263 273 T C 1.801 176.582 174.700 0.135 0.000 1.094 273 T CA 1.367 63.611 62.100 0.239 0.000 1.127 273 T CB 0.421 69.399 68.868 0.184 0.000 0.905 273 T HN 0.348 nan 8.240 nan 0.000 0.490 274 V N 1.157 121.127 119.914 0.093 0.000 2.725 274 V HA 0.084 4.210 4.120 0.009 0.000 0.247 274 V C 2.014 178.139 176.094 0.052 0.000 1.058 274 V CA 0.874 63.215 62.300 0.069 0.000 1.080 274 V CB -0.117 31.720 31.823 0.024 0.000 0.713 274 V HN 0.389 nan 8.190 nan 0.000 0.465 275 Q N -0.859 118.967 119.800 0.044 0.000 2.362 275 Q HA -0.158 4.187 4.340 0.009 0.000 0.210 275 Q C 0.989 177.050 176.000 0.102 0.000 0.924 275 Q CA 0.828 56.649 55.803 0.029 0.000 0.982 275 Q CB -0.112 28.631 28.738 0.007 0.000 1.028 275 Q HN 0.840 nan 8.270 nan 0.000 0.482 276 H N -1.863 117.175 119.070 -0.053 0.000 1.719 276 H HA 0.001 4.561 4.556 0.006 0.000 0.154 276 H C -0.494 174.782 175.328 -0.088 0.000 1.014 276 H CA -0.097 55.879 56.048 -0.121 0.000 1.028 276 H CB -0.066 29.511 29.762 -0.309 0.000 0.866 276 H HN 0.257 nan 8.280 nan 0.000 0.314 277 Y N 1.439 121.651 120.300 -0.147 0.000 3.127 277 Y HA 0.305 4.860 4.550 0.008 0.000 0.387 277 Y C 0.207 176.031 175.900 -0.127 0.000 1.029 277 Y CA 0.466 58.469 58.100 -0.161 0.000 1.905 277 Y CB -0.323 38.086 38.460 -0.086 0.000 2.007 277 Y HN 0.354 nan 8.280 nan 0.000 0.435 278 L N -0.157 120.947 121.223 -0.199 0.000 4.462 278 L HA 0.201 4.546 4.340 0.009 0.000 0.441 278 L C 0.910 177.672 176.870 -0.181 0.000 1.051 278 L CA 0.199 54.933 54.840 -0.177 0.000 1.640 278 L CB 0.187 42.199 42.059 -0.078 0.000 1.727 278 L HN 0.077 nan 8.230 nan 0.000 0.627 279 K N -1.049 119.222 120.400 -0.216 0.000 2.440 279 K HA 0.195 4.520 4.320 0.009 0.000 0.207 279 K C 1.367 177.819 176.600 -0.247 0.000 1.112 279 K CA 0.990 57.166 56.287 -0.184 0.000 1.036 279 K CB 0.928 33.362 32.500 -0.111 0.000 0.935 279 K HN 0.205 nan 8.250 nan 0.000 0.564 280 V N -1.378 118.319 119.914 -0.361 0.000 2.949 280 V HA 0.185 4.310 4.120 0.009 0.000 0.245 280 V C 0.311 176.224 176.094 -0.302 0.000 1.086 280 V CA 0.017 62.113 62.300 -0.340 0.000 1.097 280 V CB 0.054 31.626 31.823 -0.418 0.000 0.762 280 V HN -0.020 nan 8.190 nan 0.000 0.470 281 E N 1.997 121.969 120.200 -0.381 0.000 2.324 281 E HA 0.235 4.590 4.350 0.009 0.000 0.271 281 E C 0.184 176.650 176.600 -0.223 0.000 1.028 281 E CA 0.188 56.381 56.400 -0.345 0.000 0.890 281 E CB 1.359 30.782 29.700 -0.462 0.000 1.004 281 E HN 0.366 nan 8.360 nan 0.000 0.431 282 S N 3.181 118.779 115.700 -0.169 0.000 3.870 282 S HA -0.052 4.424 4.470 0.009 0.000 0.198 282 S C 0.574 175.109 174.600 -0.109 0.000 1.336 282 S CA 0.298 58.423 58.200 -0.125 0.000 1.049 282 S CB -0.391 62.749 63.200 -0.099 0.000 1.412 282 S HN 0.378 nan 8.310 nan 0.000 0.448 283 Q N 0.867 120.596 119.800 -0.118 0.000 3.007 283 Q HA 0.211 4.556 4.340 0.009 0.000 0.321 283 Q C -2.680 173.263 176.000 -0.095 0.000 0.784 283 Q CA -1.218 54.527 55.803 -0.097 0.000 0.990 283 Q CB 0.700 29.382 28.738 -0.094 0.000 1.493 283 Q HN 0.153 nan 8.270 nan 0.000 0.382 284 P HA -0.067 nan 4.420 nan 0.000 0.229 284 P C 1.073 178.327 177.300 -0.077 0.000 1.150 284 P CA 1.375 64.426 63.100 -0.082 0.000 0.765 284 P CB 0.138 31.796 31.700 -0.071 0.000 0.783 285 A N -0.268 122.508 122.820 -0.072 0.000 1.958 285 A HA -0.277 4.048 4.320 0.009 0.000 0.221 285 A C 2.355 179.892 177.584 -0.078 0.000 1.178 285 A CA 2.063 54.059 52.037 -0.069 0.000 0.642 285 A CB -0.800 18.162 19.000 -0.063 0.000 0.816 285 A HN 0.082 nan 8.150 nan 0.000 0.453 286 R N -1.231 119.220 120.500 -0.081 0.000 2.105 286 R HA 0.325 4.670 4.340 0.009 0.000 0.214 286 R C 2.357 178.598 176.300 -0.099 0.000 1.091 286 R CA 1.252 57.300 56.100 -0.086 0.000 1.007 286 R CB -0.716 29.537 30.300 -0.078 0.000 0.912 286 R HN 0.390 nan 8.270 nan 0.000 0.450 287 A N 0.726 123.490 122.820 -0.094 0.000 1.842 287 A HA -0.139 4.186 4.320 0.009 0.000 0.217 287 A C 1.970 179.483 177.584 -0.119 0.000 1.206 287 A CA 2.004 53.984 52.037 -0.095 0.000 0.630 287 A CB -1.326 17.629 19.000 -0.076 0.000 0.839 287 A HN 0.395 nan 8.150 nan 0.000 0.447 288 A N -1.007 121.747 122.820 -0.109 0.000 2.236 288 A HA 0.312 4.638 4.320 0.009 0.000 0.214 288 A C 1.844 179.339 177.584 -0.149 0.000 1.287 288 A CA 1.295 53.254 52.037 -0.131 0.000 0.909 288 A CB -0.619 18.319 19.000 -0.104 0.000 0.839 288 A HN 0.558 nan 8.150 nan 0.000 0.486 289 S N -0.999 114.613 115.700 -0.147 0.000 2.566 289 S HA 0.113 4.588 4.470 0.009 0.000 0.234 289 S C 1.727 176.212 174.600 -0.191 0.000 1.075 289 S CA 0.475 58.585 58.200 -0.151 0.000 0.926 289 S CB -0.265 62.865 63.200 -0.117 0.000 0.811 289 S HN 0.486 nan 8.310 nan 0.000 0.518 290 I N 1.532 121.983 120.570 -0.198 0.000 2.133 290 I HA -0.151 4.024 4.170 0.009 0.000 0.238 290 I C 2.450 178.341 176.117 -0.376 0.000 1.074 290 I CA 1.516 62.666 61.300 -0.250 0.000 1.342 290 I CB -0.718 37.158 38.000 -0.208 0.000 1.053 290 I HN 0.273 nan 8.210 nan 0.000 0.404 291 T N 0.460 114.793 114.554 -0.369 0.000 2.751 291 T HA -0.263 4.093 4.350 0.009 0.000 0.268 291 T C 2.054 176.408 174.700 -0.576 0.000 1.045 291 T CA 1.326 63.135 62.100 -0.486 0.000 1.142 291 T CB -0.267 68.412 68.868 -0.316 0.000 0.851 291 T HN 0.145 nan 8.240 nan 0.000 0.474 292 R N 0.741 120.981 120.500 -0.433 0.000 2.073 292 R HA 0.190 4.535 4.340 0.009 0.000 0.229 292 R C 2.599 178.646 176.300 -0.421 0.000 1.120 292 R CA 1.490 57.343 56.100 -0.412 0.000 0.967 292 R CB -1.046 29.089 30.300 -0.275 0.000 0.862 292 R HN 0.441 nan 8.270 nan 0.000 0.436 293 A N 0.088 122.678 122.820 -0.385 0.000 1.855 293 A HA -0.124 4.202 4.320 0.009 0.000 0.215 293 A C 2.326 179.625 177.584 -0.475 0.000 1.191 293 A CA 1.875 53.706 52.037 -0.343 0.000 0.613 293 A CB -0.773 18.064 19.000 -0.271 0.000 0.829 293 A HN 0.353 nan 8.150 nan 0.000 0.442 294 S N 0.080 115.337 115.700 -0.739 0.000 2.393 294 S HA -0.307 4.169 4.470 0.009 0.000 0.235 294 S C 1.851 175.889 174.600 -0.937 0.000 1.061 294 S CA 2.054 59.512 58.200 -1.236 0.000 1.129 294 S CB -0.519 61.368 63.200 -2.188 0.000 1.011 294 S HN 0.665 nan 8.310 nan 0.000 0.436 295 R N -0.007 120.015 120.500 -0.797 0.000 2.388 295 R HA -0.046 4.299 4.340 0.009 0.000 0.233 295 R C 1.151 177.356 176.300 -0.158 0.000 1.156 295 R CA 0.812 56.676 56.100 -0.394 0.000 1.036 295 R CB -0.212 29.663 30.300 -0.708 0.000 0.847 295 R HN 0.357 nan 8.270 nan 0.000 0.483 296 I N -1.573 118.866 120.570 -0.218 0.000 3.873 296 I HA 0.128 4.303 4.170 0.009 0.000 0.284 296 I C 2.062 178.136 176.117 -0.071 0.000 1.186 296 I CA 0.507 61.744 61.300 -0.105 0.000 1.362 296 I CB -1.027 36.915 38.000 -0.097 0.000 1.432 296 I HN -0.000 nan 8.210 nan 0.000 0.454 297 A N 0.670 123.434 122.820 -0.094 0.000 1.933 297 A HA -0.164 4.161 4.320 0.009 0.000 0.218 297 A C 2.259 179.902 177.584 0.099 0.000 1.175 297 A CA 1.380 53.415 52.037 -0.003 0.000 0.628 297 A CB -0.892 18.098 19.000 -0.016 0.000 0.814 297 A HN 0.310 nan 8.150 nan 0.000 0.444 298 F N 0.168 119.935 119.950 -0.305 0.000 2.000 298 F HA -0.102 4.430 4.527 0.010 0.000 0.295 298 F C -0.329 175.296 175.800 -0.291 0.000 1.159 298 F CA 1.250 58.987 58.000 -0.439 0.000 1.171 298 F CB -1.093 37.500 39.000 -0.679 0.000 0.971 298 F HN 0.151 nan 8.300 nan 0.000 0.479 299 P HA -0.101 nan 4.420 nan 0.000 0.231 299 P C 1.192 178.633 177.300 0.235 0.000 1.158 299 P CA 0.862 64.029 63.100 0.113 0.000 0.763 299 P CB 0.046 31.757 31.700 0.018 0.000 0.805 300 V N -1.189 118.820 119.914 0.159 0.000 2.436 300 V HA -0.102 4.023 4.120 0.009 0.000 0.240 300 V C 2.280 178.500 176.094 0.210 0.000 1.040 300 V CA 1.051 63.446 62.300 0.158 0.000 1.052 300 V CB -0.706 31.166 31.823 0.082 0.000 0.707 300 V HN -0.131 nan 8.190 nan 0.000 0.469 301 V N 0.044 120.075 119.914 0.195 0.000 2.453 301 V HA -0.292 3.834 4.120 0.009 0.000 0.252 301 V C 2.084 178.467 176.094 0.480 0.000 1.068 301 V CA 2.466 64.907 62.300 0.235 0.000 1.070 301 V CB -0.746 31.138 31.823 0.101 0.000 0.664 301 V HN 0.551 nan 8.190 nan 0.000 0.461 302 F N 0.466 120.743 119.950 0.546 0.000 1.990 302 F HA -0.195 4.339 4.527 0.010 0.000 0.294 302 F C 2.207 178.174 175.800 0.277 0.000 1.177 302 F CA 2.060 60.422 58.000 0.603 0.000 1.167 302 F CB -0.772 38.692 39.000 0.772 0.000 0.971 302 F HN 0.071 nan 8.300 nan 0.000 0.483 303 L N -0.112 121.318 121.223 0.345 0.000 2.283 303 L HA -0.245 4.101 4.340 0.009 0.000 0.217 303 L C 2.028 178.918 176.870 0.034 0.000 1.104 303 L CA 1.505 56.421 54.840 0.126 0.000 0.772 303 L CB -0.441 41.747 42.059 0.215 0.000 0.899 303 L HN 0.456 nan 8.230 nan 0.000 0.439 304 L N -0.962 120.309 121.223 0.080 0.000 2.102 304 L HA 0.076 4.421 4.340 0.009 0.000 0.202 304 L C 2.545 179.419 176.870 0.006 0.000 1.076 304 L CA 1.460 56.327 54.840 0.046 0.000 0.761 304 L CB -0.356 41.748 42.059 0.075 0.000 0.921 304 L HN 0.216 nan 8.230 nan 0.000 0.444 305 A N -0.548 122.280 122.820 0.014 0.000 1.969 305 A HA -0.201 4.124 4.320 0.009 0.000 0.218 305 A C 2.002 179.505 177.584 -0.135 0.000 1.169 305 A CA 1.845 53.864 52.037 -0.030 0.000 0.635 305 A CB -0.862 18.149 19.000 0.019 0.000 0.810 305 A HN 0.560 nan 8.150 nan 0.000 0.445 306 N N -0.253 118.292 118.700 -0.258 0.000 2.205 306 N HA -0.089 4.657 4.740 0.009 0.000 0.186 306 N C 1.474 176.898 175.510 -0.143 0.000 1.015 306 N CA 1.405 54.276 53.050 -0.298 0.000 0.862 306 N CB -0.305 37.911 38.487 -0.452 0.000 0.986 306 N HN 0.553 nan 8.380 nan 0.000 0.429 307 I N 0.214 120.731 120.570 -0.088 0.000 2.202 307 I HA -0.213 3.962 4.170 0.009 0.000 0.242 307 I C 1.535 177.666 176.117 0.024 0.000 1.091 307 I CA 0.575 61.858 61.300 -0.028 0.000 1.368 307 I CB -0.098 37.887 38.000 -0.025 0.000 1.058 307 I HN 0.158 nan 8.210 nan 0.000 0.410 308 I N 0.063 120.634 120.570 0.001 0.000 2.208 308 I HA -0.287 3.888 4.170 0.009 0.000 0.245 308 I C 2.502 178.676 176.117 0.095 0.000 1.097 308 I CA 1.678 63.004 61.300 0.044 0.000 1.363 308 I CB -1.174 36.835 38.000 0.015 0.000 1.051 308 I HN 0.238 nan 8.210 nan 0.000 0.413 309 L N 1.011 122.229 121.223 -0.007 0.000 2.023 309 L HA -0.040 4.305 4.340 0.009 0.000 0.205 309 L C 2.666 179.531 176.870 -0.009 0.000 1.073 309 L CA 2.062 56.847 54.840 -0.092 0.000 0.745 309 L CB -0.996 40.933 42.059 -0.216 0.000 0.900 309 L HN 0.195 nan 8.230 nan 0.000 0.435 310 A N -0.927 121.917 122.820 0.039 0.000 1.892 310 A HA -0.327 3.998 4.320 0.009 0.000 0.218 310 A C 2.329 179.942 177.584 0.047 0.000 1.188 310 A CA 2.204 54.236 52.037 -0.009 0.000 0.631 310 A CB -1.265 17.652 19.000 -0.137 0.000 0.822 310 A HN 0.519 nan 8.150 nan 0.000 0.447 311 F N -0.058 119.892 119.950 -0.001 0.000 2.102 311 F HA -0.148 4.384 4.527 0.009 0.000 0.298 311 F C 1.818 177.742 175.800 0.207 0.000 1.105 311 F CA 1.719 59.768 58.000 0.081 0.000 1.239 311 F CB -0.320 38.711 39.000 0.053 0.000 0.991 311 F HN 0.163 nan 8.300 nan 0.000 0.474 312 L N -0.381 121.026 121.223 0.308 0.000 2.089 312 L HA -0.256 4.089 4.340 0.009 0.000 0.213 312 L C 2.023 179.171 176.870 0.463 0.000 1.079 312 L CA 1.789 56.797 54.840 0.279 0.000 0.758 312 L CB -1.130 41.091 42.059 0.270 0.000 0.891 312 L HN 0.161 nan 8.230 nan 0.000 0.433 313 F N -2.256 117.843 119.950 0.249 0.000 2.222 313 F HA 0.017 4.549 4.527 0.009 0.000 0.285 313 F C 2.180 178.149 175.800 0.282 0.000 1.068 313 F CA 0.679 58.881 58.000 0.338 0.000 1.265 313 F CB -1.088 38.249 39.000 0.562 0.000 1.087 313 F HN -0.053 nan 8.300 nan 0.000 0.511 314 F N -0.100 119.888 119.950 0.063 0.000 2.262 314 F HA 0.239 4.771 4.527 0.009 0.000 0.292 314 F C 2.643 178.361 175.800 -0.138 0.000 1.081 314 F CA 0.633 58.585 58.000 -0.080 0.000 1.355 314 F CB -1.821 37.086 39.000 -0.155 0.000 1.069 314 F HN -0.040 nan 8.300 nan 0.000 0.506 315 G N -0.950 107.843 108.800 -0.011 0.000 2.498 315 G HA2 -0.149 3.816 3.960 0.009 0.000 0.219 315 G HA3 -0.149 3.816 3.960 0.009 0.000 0.219 315 G C 0.328 174.989 174.900 -0.398 0.000 1.119 315 G CA 0.441 45.374 45.100 -0.278 0.000 0.766 315 G HN 0.262 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.670 119.950 -0.467 0.000 2.286 316 F HA 0.000 4.532 4.527 0.009 0.000 0.279 316 F CA 0.000 57.817 58.000 -0.305 0.000 1.383 316 F CB 0.000 38.822 39.000 -0.297 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574