REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xq5_1_B DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.200 177.300 -0.167 0.000 1.155 7 P CA 0.000 63.140 63.100 0.066 0.000 0.800 7 P CB 0.000 31.756 31.700 0.094 0.000 0.726 8 P HA 0.282 nan 4.420 nan 0.000 0.277 8 P C -2.450 174.354 177.300 -0.827 0.000 1.240 8 P CA -1.817 60.466 63.100 -1.361 0.000 0.798 8 P CB -0.048 31.138 31.700 -0.855 0.000 0.979 9 P HA 0.167 nan 4.420 nan 0.000 0.269 9 P C 0.221 177.347 177.300 -0.291 0.000 1.263 9 P CA 0.079 62.931 63.100 -0.412 0.000 0.813 9 P CB -0.027 31.508 31.700 -0.276 0.000 0.868 10 I N 2.586 123.037 120.570 -0.197 0.000 2.752 10 I HA 0.107 4.283 4.170 0.011 0.000 0.286 10 I C 1.095 177.150 176.117 -0.103 0.000 1.180 10 I CA 0.388 61.605 61.300 -0.137 0.000 1.404 10 I CB -0.138 37.803 38.000 -0.097 0.000 1.389 10 I HN 0.372 nan 8.210 nan 0.000 0.549 11 A N 5.510 128.273 122.820 -0.095 0.000 2.414 11 A HA 0.578 4.904 4.320 0.011 0.000 0.278 11 A C 0.093 177.646 177.584 -0.051 0.000 1.228 11 A CA -0.614 51.383 52.037 -0.067 0.000 0.857 11 A CB 1.145 20.104 19.000 -0.069 0.000 1.389 11 A HN 0.672 nan 8.150 nan 0.000 0.452 12 D N -0.614 119.763 120.400 -0.038 0.000 2.449 12 D HA 0.230 4.876 4.640 0.011 0.000 0.210 12 D C -0.092 176.191 176.300 -0.028 0.000 1.094 12 D CA 0.582 54.564 54.000 -0.031 0.000 0.846 12 D CB 0.863 41.648 40.800 -0.024 0.000 1.003 12 D HN 0.445 nan 8.370 nan 0.000 0.504 13 E N -0.302 119.881 120.200 -0.028 0.000 2.425 13 E HA 0.344 4.700 4.350 0.011 0.000 0.272 13 E C -2.669 173.916 176.600 -0.027 0.000 1.061 13 E CA -1.770 54.615 56.400 -0.025 0.000 0.877 13 E CB 0.557 30.245 29.700 -0.019 0.000 1.590 13 E HN -0.281 nan 8.360 nan 0.000 0.462 14 P HA 0.025 nan 4.420 nan 0.000 0.257 14 P C -0.293 177.002 177.300 -0.009 0.000 1.189 14 P CA -0.041 63.047 63.100 -0.020 0.000 0.780 14 P CB -0.117 31.572 31.700 -0.019 0.000 0.772 15 L N 4.476 125.694 121.223 -0.010 0.000 2.418 15 L HA 0.184 4.531 4.340 0.011 0.000 0.274 15 L C 0.030 176.926 176.870 0.043 0.000 1.135 15 L CA 0.807 55.658 54.840 0.018 0.000 0.870 15 L CB -0.015 42.046 42.059 0.003 0.000 1.154 15 L HN 0.187 nan 8.230 nan 0.000 0.462 16 T N 5.272 119.865 114.554 0.065 0.000 2.761 16 T HA 0.382 4.739 4.350 0.011 0.000 0.296 16 T C -0.251 174.528 174.700 0.131 0.000 0.934 16 T CA -0.241 61.902 62.100 0.073 0.000 1.091 16 T CB 0.518 69.421 68.868 0.059 0.000 0.896 16 T HN 0.454 nan 8.240 nan 0.000 0.515 17 V N 6.259 126.239 119.914 0.110 0.000 2.394 17 V HA 0.327 4.453 4.120 0.011 0.000 0.282 17 V C 0.315 176.492 176.094 0.140 0.000 1.031 17 V CA -0.991 61.402 62.300 0.155 0.000 0.881 17 V CB 1.330 33.189 31.823 0.061 0.000 0.982 17 V HN 0.776 nan 8.190 nan 0.000 0.451 18 N N 3.490 122.300 118.700 0.183 0.000 2.426 18 N HA 0.365 5.111 4.740 0.011 0.000 0.257 18 N C 0.127 175.735 175.510 0.163 0.000 1.002 18 N CA -0.166 52.972 53.050 0.146 0.000 0.942 18 N CB 2.047 40.610 38.487 0.127 0.000 1.112 18 N HN 0.821 nan 8.380 nan 0.000 0.499 19 T N -0.997 113.651 114.554 0.156 0.000 2.910 19 T HA 0.867 5.223 4.350 0.011 0.000 0.279 19 T C 0.484 175.320 174.700 0.226 0.000 0.989 19 T CA -0.935 61.278 62.100 0.187 0.000 0.968 19 T CB 2.075 71.064 68.868 0.201 0.000 1.135 19 T HN 0.462 nan 8.240 nan 0.000 0.562 20 G N -0.232 108.704 108.800 0.228 0.000 2.443 20 G HA2 0.480 4.447 3.960 0.011 0.000 0.303 20 G HA3 0.480 4.447 3.960 0.011 0.000 0.303 20 G C -1.716 173.281 174.900 0.162 0.000 1.613 20 G CA -0.980 44.264 45.100 0.239 0.000 0.879 20 G HN 0.877 nan 8.290 nan 0.000 0.632 21 I N 1.568 122.229 120.570 0.151 0.000 2.468 21 I HA 0.251 4.427 4.170 0.011 0.000 0.285 21 I C -1.271 175.120 176.117 0.457 0.000 1.039 21 I CA -0.803 60.653 61.300 0.260 0.000 1.074 21 I CB 2.323 40.372 38.000 0.081 0.000 1.228 21 I HN 0.570 nan 8.210 nan 0.000 0.436 22 Y N 7.399 127.925 120.300 0.377 0.000 2.676 22 Y HA 0.431 4.988 4.550 0.011 0.000 0.338 22 Y C 0.081 176.089 175.900 0.180 0.000 1.057 22 Y CA -0.542 57.748 58.100 0.316 0.000 1.314 22 Y CB 0.481 39.154 38.460 0.356 0.000 1.164 22 Y HN 0.408 nan 8.280 nan 0.000 0.509 23 L N 7.283 128.482 121.223 -0.041 0.000 2.628 23 L HA -0.102 4.244 4.340 0.011 0.000 0.274 23 L C 0.840 177.559 176.870 -0.252 0.000 1.209 23 L CA 0.726 55.463 54.840 -0.172 0.000 0.930 23 L CB 0.261 42.158 42.059 -0.271 0.000 1.183 23 L HN 0.757 nan 8.230 nan 0.000 0.492 24 I N 0.685 121.163 120.570 -0.152 0.000 2.947 24 I HA 0.113 4.290 4.170 0.011 0.000 0.263 24 I C 0.756 176.835 176.117 -0.062 0.000 1.130 24 I CA 0.607 61.849 61.300 -0.098 0.000 1.448 24 I CB 0.319 38.212 38.000 -0.178 0.000 1.222 24 I HN 0.561 nan 8.210 nan 0.000 0.453 25 E N -0.042 120.132 120.200 -0.042 0.000 2.293 25 E HA 0.426 4.782 4.350 0.011 0.000 0.270 25 E C -1.726 174.961 176.600 0.145 0.000 0.879 25 E CA -0.398 56.048 56.400 0.077 0.000 0.756 25 E CB 2.858 32.613 29.700 0.092 0.000 1.208 25 E HN -0.020 nan 8.360 nan 0.000 0.428 26 C N 3.137 122.571 119.300 0.223 0.000 2.626 26 C HA 0.860 5.326 4.460 0.011 0.000 0.310 26 C C -1.401 173.751 174.990 0.269 0.000 1.191 26 C CA -0.425 58.669 59.018 0.127 0.000 1.517 26 C CB -0.069 27.669 27.740 -0.003 0.000 2.102 26 C HN 0.772 nan 8.230 nan 0.000 0.479 27 Y N -0.345 119.953 120.300 -0.002 0.000 2.852 27 Y HA 0.515 5.072 4.550 0.011 0.000 0.350 27 Y C 0.255 176.148 175.900 -0.012 0.000 1.272 27 Y CA -0.618 57.453 58.100 -0.049 0.000 1.086 27 Y CB 0.028 38.441 38.460 -0.079 0.000 1.408 27 Y HN 0.467 nan 8.280 nan 0.000 0.447 28 S N 0.703 116.485 115.700 0.138 0.000 3.378 28 S HA -0.235 4.242 4.470 0.011 0.000 0.365 28 S C -0.351 174.268 174.600 0.033 0.000 0.951 28 S CA 0.857 59.106 58.200 0.083 0.000 1.274 28 S CB -1.285 61.994 63.200 0.132 0.000 0.915 28 S HN 0.713 nan 8.310 nan 0.000 0.513 29 L N 1.878 123.126 121.223 0.042 0.000 2.418 29 L HA 0.203 4.549 4.340 0.011 0.000 0.274 29 L C 0.321 177.266 176.870 0.125 0.000 1.135 29 L CA 0.318 55.183 54.840 0.042 0.000 0.870 29 L CB 0.483 42.451 42.059 -0.152 0.000 1.154 29 L HN 0.222 nan 8.230 nan 0.000 0.462 30 D N 3.633 124.108 120.400 0.126 0.000 2.438 30 D HA 0.097 4.744 4.640 0.011 0.000 0.257 30 D C 0.214 176.627 176.300 0.188 0.000 1.148 30 D CA -0.356 53.727 54.000 0.139 0.000 0.902 30 D CB 1.162 42.014 40.800 0.087 0.000 1.062 30 D HN 0.654 nan 8.370 nan 0.000 0.518 31 D N 1.715 122.277 120.400 0.270 0.000 2.133 31 D HA -0.175 4.472 4.640 0.011 0.000 0.195 31 D C 1.932 178.392 176.300 0.267 0.000 0.997 31 D CA 1.045 55.288 54.000 0.406 0.000 0.840 31 D CB 0.504 41.591 40.800 0.479 0.000 0.947 31 D HN 0.251 nan 8.370 nan 0.000 0.452 32 K N 0.289 120.756 120.400 0.111 0.000 2.026 32 K HA -0.032 4.295 4.320 0.011 0.000 0.208 32 K C 2.045 178.687 176.600 0.070 0.000 1.048 32 K CA 1.199 57.504 56.287 0.031 0.000 0.929 32 K CB -0.294 32.206 32.500 -0.000 0.000 0.713 32 K HN 0.146 nan 8.250 nan 0.000 0.439 33 A N 0.735 123.605 122.820 0.084 0.000 2.123 33 A HA -0.053 4.273 4.320 0.011 0.000 0.214 33 A C 0.109 177.751 177.584 0.097 0.000 1.152 33 A CA 0.442 52.521 52.037 0.071 0.000 0.728 33 A CB -0.034 18.994 19.000 0.048 0.000 0.814 33 A HN 0.428 nan 8.150 nan 0.000 0.464 34 E N 0.167 120.455 120.200 0.147 0.000 2.340 34 E HA -0.167 4.190 4.350 0.011 0.000 0.240 34 E C 0.114 176.782 176.600 0.113 0.000 1.154 34 E CA 0.789 57.282 56.400 0.156 0.000 0.717 34 E CB -2.541 27.256 29.700 0.161 0.000 1.250 34 E HN 0.844 nan 8.360 nan 0.000 0.386 35 T N -2.021 112.595 114.554 0.104 0.000 2.831 35 T HA 0.859 5.216 4.350 0.011 0.000 0.287 35 T C -0.522 174.265 174.700 0.145 0.000 1.070 35 T CA -0.648 61.493 62.100 0.070 0.000 1.010 35 T CB 2.382 71.239 68.868 -0.020 0.000 1.264 35 T HN 0.439 nan 8.240 nan 0.000 0.532 36 F N -1.802 118.061 119.950 -0.145 0.000 2.725 36 F HA 0.768 5.301 4.527 0.011 0.000 0.309 36 F C -1.756 173.868 175.800 -0.293 0.000 1.132 36 F CA -1.304 56.562 58.000 -0.224 0.000 0.957 36 F CB 1.113 39.950 39.000 -0.273 0.000 1.286 36 F HN 0.709 nan 8.300 nan 0.000 0.440 37 K N 2.075 122.189 120.400 -0.477 0.000 2.164 37 K HA 0.792 5.118 4.320 0.011 0.000 0.258 37 K C -1.509 174.588 176.600 -0.838 0.000 0.951 37 K CA -1.218 54.601 56.287 -0.779 0.000 0.844 37 K CB 2.480 34.446 32.500 -0.890 0.000 1.099 37 K HN 0.646 nan 8.250 nan 0.000 0.435 38 V N 2.170 121.727 119.914 -0.595 0.000 2.925 38 V HA 0.481 4.608 4.120 0.011 0.000 0.311 38 V C -1.785 174.128 176.094 -0.302 0.000 1.104 38 V CA -0.649 61.445 62.300 -0.343 0.000 0.954 38 V CB 2.162 33.887 31.823 -0.164 0.000 1.022 38 V HN 0.853 nan 8.190 nan 0.000 0.427 39 N N 4.214 122.784 118.700 -0.216 0.000 2.504 39 N HA 0.844 5.590 4.740 0.011 0.000 0.280 39 N C -0.826 174.434 175.510 -0.417 0.000 1.052 39 N CA 0.384 53.237 53.050 -0.328 0.000 0.887 39 N CB 1.836 40.272 38.487 -0.084 0.000 1.323 39 N HN 1.086 nan 8.380 nan 0.000 0.509 40 A N 1.993 124.371 122.820 -0.737 0.000 2.552 40 A HA 0.735 5.062 4.320 0.011 0.000 0.288 40 A C -1.580 175.943 177.584 -0.102 0.000 1.193 40 A CA -0.519 51.298 52.037 -0.366 0.000 0.713 40 A CB 0.689 19.633 19.000 -0.093 0.000 1.305 40 A HN 0.380 nan 8.150 nan 0.000 0.424 41 F N -0.037 120.066 119.950 0.255 0.000 2.385 41 F HA 0.606 5.139 4.527 0.011 0.000 0.336 41 F C -0.046 176.029 175.800 0.457 0.000 1.100 41 F CA -1.051 57.134 58.000 0.308 0.000 1.116 41 F CB 1.683 40.825 39.000 0.237 0.000 1.166 41 F HN 0.330 nan 8.300 nan 0.000 0.511 42 L N 2.819 124.403 121.223 0.603 0.000 2.305 42 L HA 0.516 4.863 4.340 0.011 0.000 0.284 42 L C -0.590 176.408 176.870 0.213 0.000 1.013 42 L CA -0.157 54.896 54.840 0.356 0.000 0.819 42 L CB 1.277 43.479 42.059 0.239 0.000 1.227 42 L HN 0.453 nan 8.230 nan 0.000 0.417 43 S N 6.417 122.236 115.700 0.198 0.000 2.594 43 S HA 0.670 5.147 4.470 0.011 0.000 0.322 43 S C -0.487 174.249 174.600 0.226 0.000 1.085 43 S CA -0.530 57.764 58.200 0.157 0.000 1.116 43 S CB 0.525 63.798 63.200 0.122 0.000 0.979 43 S HN 0.493 nan 8.310 nan 0.000 0.465 44 L N 2.664 124.097 121.223 0.349 0.000 2.330 44 L HA 0.846 5.192 4.340 0.011 0.000 0.271 44 L C 0.067 177.185 176.870 0.412 0.000 1.013 44 L CA -0.609 54.460 54.840 0.383 0.000 0.816 44 L CB 1.905 44.212 42.059 0.413 0.000 1.287 44 L HN 0.729 nan 8.230 nan 0.000 0.435 45 S N 0.396 116.352 115.700 0.426 0.000 2.542 45 S HA 0.718 5.195 4.470 0.011 0.000 0.276 45 S C -1.720 173.148 174.600 0.448 0.000 1.148 45 S CA -0.884 57.513 58.200 0.329 0.000 0.886 45 S CB 1.343 64.612 63.200 0.116 0.000 1.109 45 S HN 0.768 nan 8.310 nan 0.000 0.458 46 W N 1.317 122.657 121.300 0.066 0.000 3.248 46 W HA 0.670 5.336 4.660 0.011 0.000 0.311 46 W C -1.543 175.001 176.519 0.041 0.000 1.258 46 W CA -0.997 56.387 57.345 0.066 0.000 1.191 46 W CB 0.897 30.429 29.460 0.120 0.000 1.389 46 W HN 0.881 nan 8.180 nan 0.000 0.561 47 K N 2.393 122.859 120.400 0.110 0.000 2.285 47 K HA 0.226 4.552 4.320 0.011 0.000 0.286 47 K C -0.924 175.711 176.600 0.059 0.000 1.072 47 K CA -0.182 56.094 56.287 -0.019 0.000 0.913 47 K CB 1.248 33.743 32.500 -0.007 0.000 1.067 47 K HN 0.502 nan 8.250 nan 0.000 0.479 48 D N 5.093 125.459 120.400 -0.057 0.000 2.517 48 D HA 0.108 4.754 4.640 0.011 0.000 0.301 48 D C 1.087 177.351 176.300 -0.060 0.000 1.202 48 D CA -0.605 53.406 54.000 0.017 0.000 0.910 48 D CB 0.468 41.325 40.800 0.094 0.000 1.021 48 D HN 0.732 nan 8.370 nan 0.000 0.499 49 R N 1.082 121.550 120.500 -0.053 0.000 2.198 49 R HA -0.231 4.115 4.340 0.011 0.000 0.258 49 R C 1.811 178.078 176.300 -0.054 0.000 1.173 49 R CA 0.868 56.932 56.100 -0.060 0.000 0.991 49 R CB -0.483 29.793 30.300 -0.040 0.000 0.879 49 R HN 0.172 nan 8.270 nan 0.000 0.460 50 R N 1.864 122.337 120.500 -0.045 0.000 2.261 50 R HA -0.108 4.239 4.340 0.011 0.000 0.236 50 R C 1.131 177.414 176.300 -0.029 0.000 1.141 50 R CA 1.583 57.662 56.100 -0.034 0.000 1.001 50 R CB -0.134 30.144 30.300 -0.038 0.000 0.866 50 R HN 0.570 nan 8.270 nan 0.000 0.468 51 L N -3.278 117.910 121.223 -0.059 0.000 3.347 51 L HA 0.597 4.944 4.340 0.011 0.000 0.306 51 L C -0.116 176.685 176.870 -0.115 0.000 1.301 51 L CA -0.828 53.983 54.840 -0.050 0.000 0.985 51 L CB 0.810 42.816 42.059 -0.088 0.000 1.400 51 L HN -0.143 nan 8.230 nan 0.000 0.601 52 A N 1.396 124.148 122.820 -0.113 0.000 2.425 52 A HA 0.546 4.872 4.320 0.011 0.000 0.242 52 A C -0.032 177.588 177.584 0.060 0.000 1.077 52 A CA 0.149 52.095 52.037 -0.151 0.000 0.781 52 A CB 0.108 19.064 19.000 -0.072 0.000 1.020 52 A HN 0.626 nan 8.150 nan 0.000 0.494 53 F N -0.118 119.847 119.950 0.025 0.000 2.632 53 F HA 0.346 4.880 4.527 0.011 0.000 0.378 53 F C -0.413 175.396 175.800 0.016 0.000 1.478 53 F CA -1.897 56.120 58.000 0.029 0.000 1.089 53 F CB -1.655 37.374 39.000 0.049 0.000 1.917 53 F HN 0.691 nan 8.300 nan 0.000 0.538 54 D N 0.757 121.332 120.400 0.291 0.000 2.980 54 D HA -0.225 4.421 4.640 0.011 0.000 0.218 54 D C -1.721 174.587 176.300 0.014 0.000 1.225 54 D CA 0.647 54.716 54.000 0.116 0.000 0.804 54 D CB -0.787 40.050 40.800 0.061 0.000 0.906 54 D HN 0.345 nan 8.370 nan 0.000 0.396 55 P HA -0.332 nan 4.420 nan 0.000 0.214 55 P C 1.651 178.893 177.300 -0.097 0.000 1.172 55 P CA 1.462 64.521 63.100 -0.069 0.000 0.925 55 P CB 0.076 31.794 31.700 0.029 0.000 0.793 56 V N 1.197 121.086 119.914 -0.042 0.000 2.237 56 V HA -0.233 3.894 4.120 0.011 0.000 0.245 56 V C 2.846 178.909 176.094 -0.052 0.000 1.046 56 V CA 2.068 64.343 62.300 -0.041 0.000 1.007 56 V CB -1.289 30.523 31.823 -0.018 0.000 0.638 56 V HN 0.024 nan 8.190 nan 0.000 0.445 57 R N 1.033 121.509 120.500 -0.038 0.000 2.153 57 R HA -0.112 4.235 4.340 0.011 0.000 0.252 57 R C 1.182 177.447 176.300 -0.057 0.000 1.158 57 R CA 1.701 57.781 56.100 -0.035 0.000 0.975 57 R CB -0.621 29.671 30.300 -0.014 0.000 0.871 57 R HN 0.661 nan 8.270 nan 0.000 0.450 58 S N -2.107 113.534 115.700 -0.100 0.000 2.556 58 S HA 0.519 4.995 4.470 0.011 0.000 0.271 58 S C 0.473 174.950 174.600 -0.204 0.000 1.135 58 S CA -0.001 58.123 58.200 -0.128 0.000 0.858 58 S CB 2.087 65.216 63.200 -0.118 0.000 1.114 58 S HN 0.463 nan 8.310 nan 0.000 0.468 59 G N 1.636 110.331 108.800 -0.174 0.000 2.661 59 G HA2 -0.180 3.786 3.960 0.011 0.000 0.327 59 G HA3 -0.180 3.786 3.960 0.011 0.000 0.327 59 G C 0.493 175.272 174.900 -0.203 0.000 1.320 59 G CA 1.910 46.892 45.100 -0.196 0.000 0.997 59 G HN 2.179 nan 8.290 nan 0.000 0.543 60 V N -3.501 116.261 119.914 -0.253 0.000 3.119 60 V HA 0.786 4.912 4.120 0.011 0.000 0.309 60 V C 1.735 177.714 176.094 -0.191 0.000 1.304 60 V CA 0.631 62.824 62.300 -0.178 0.000 1.057 60 V CB 1.097 32.857 31.823 -0.106 0.000 1.150 60 V HN 1.060 nan 8.190 nan 0.000 0.474 61 R N -0.535 119.925 120.500 -0.067 0.000 2.103 61 R HA 0.019 4.365 4.340 0.011 0.000 0.242 61 R C -0.073 176.317 176.300 0.151 0.000 1.142 61 R CA 2.146 58.259 56.100 0.022 0.000 0.960 61 R CB -0.057 30.259 30.300 0.026 0.000 0.858 61 R HN 0.665 nan 8.270 nan 0.000 0.439 62 V N 0.405 120.401 119.914 0.137 0.000 2.932 62 V HA 0.220 4.347 4.120 0.011 0.000 0.307 62 V C -1.371 174.850 176.094 0.210 0.000 1.147 62 V CA -1.075 61.404 62.300 0.297 0.000 0.951 62 V CB 1.942 33.857 31.823 0.154 0.000 1.031 62 V HN 0.063 nan 8.190 nan 0.000 0.426 63 K N 1.698 122.333 120.400 0.393 0.000 2.235 63 K HA 0.598 4.924 4.320 0.011 0.000 0.266 63 K C -0.424 176.188 176.600 0.021 0.000 0.980 63 K CA -0.015 56.372 56.287 0.166 0.000 0.849 63 K CB 1.673 34.345 32.500 0.286 0.000 1.098 63 K HN 0.704 nan 8.250 nan 0.000 0.445 64 T N 4.703 119.198 114.554 -0.098 0.000 2.749 64 T HA 0.327 4.684 4.350 0.011 0.000 0.295 64 T C -0.984 173.614 174.700 -0.170 0.000 0.936 64 T CA 0.088 62.152 62.100 -0.060 0.000 1.060 64 T CB -0.134 68.715 68.868 -0.032 0.000 0.904 64 T HN 0.352 nan 8.240 nan 0.000 0.500 65 Y N 1.661 121.999 120.300 0.063 0.000 2.487 65 Y HA 0.504 5.060 4.550 0.011 0.000 0.337 65 Y C 0.622 176.565 175.900 0.072 0.000 1.076 65 Y CA -1.209 56.933 58.100 0.070 0.000 1.115 65 Y CB 1.237 39.745 38.460 0.079 0.000 1.235 65 Y HN 0.469 nan 8.280 nan 0.000 0.468 66 E N 2.667 123.012 120.200 0.243 0.000 2.349 66 E HA 0.229 4.586 4.350 0.011 0.000 0.265 66 E C -1.853 174.860 176.600 0.188 0.000 1.064 66 E CA -1.988 54.516 56.400 0.174 0.000 0.886 66 E CB 0.885 30.660 29.700 0.125 0.000 1.036 66 E HN 0.251 nan 8.360 nan 0.000 0.413 67 P HA -0.230 nan 4.420 nan 0.000 0.217 67 P C 0.451 177.802 177.300 0.084 0.000 1.151 67 P CA 1.335 64.512 63.100 0.128 0.000 0.849 67 P CB 0.198 31.968 31.700 0.117 0.000 0.787 68 E N -0.194 120.057 120.200 0.085 0.000 2.110 68 E HA -0.166 4.191 4.350 0.011 0.000 0.193 68 E C 1.988 178.636 176.600 0.080 0.000 0.988 68 E CA 1.541 57.982 56.400 0.067 0.000 0.804 68 E CB -1.370 28.370 29.700 0.066 0.000 0.745 68 E HN 0.213 nan 8.360 nan 0.000 0.458 69 A N 2.359 125.247 122.820 0.114 0.000 1.828 69 A HA -0.067 4.259 4.320 0.011 0.000 0.215 69 A C 1.426 179.033 177.584 0.038 0.000 1.203 69 A CA 0.732 52.840 52.037 0.118 0.000 0.614 69 A CB -0.485 18.672 19.000 0.262 0.000 0.844 69 A HN 0.122 nan 8.150 nan 0.000 0.445 70 I N -2.017 118.542 120.570 -0.019 0.000 2.938 70 I HA 0.026 4.203 4.170 0.011 0.000 0.285 70 I C 0.228 176.431 176.117 0.144 0.000 1.182 70 I CA -1.162 60.131 61.300 -0.011 0.000 1.388 70 I CB -0.344 37.643 38.000 -0.021 0.000 1.390 70 I HN 0.604 nan 8.210 nan 0.000 0.600 71 W N 6.379 127.705 121.300 0.044 0.000 2.345 71 W HA 0.447 5.113 4.660 0.011 0.000 0.308 71 W C -0.641 175.916 176.519 0.063 0.000 1.273 71 W CA -0.361 57.002 57.345 0.031 0.000 1.243 71 W CB 0.450 29.917 29.460 0.011 0.000 1.260 71 W HN 0.202 nan 8.180 nan 0.000 0.509 72 I N 7.725 127.798 120.570 -0.829 0.000 2.530 72 I HA 0.405 4.581 4.170 0.011 0.000 0.297 72 I C -2.196 172.854 176.117 -1.778 0.000 1.011 72 I CA -2.669 57.960 61.300 -1.118 0.000 1.107 72 I CB 1.216 38.856 38.000 -0.600 0.000 1.285 72 I HN 0.285 nan 8.210 nan 0.000 0.436 73 P HA 0.262 nan 4.420 nan 0.000 0.280 73 P C -0.785 176.111 177.300 -0.673 0.000 1.244 73 P CA -0.340 62.036 63.100 -1.206 0.000 0.784 73 P CB 0.532 31.689 31.700 -0.904 0.000 0.913 74 E N 2.561 122.494 120.200 -0.445 0.000 1.944 74 E HA 0.148 4.505 4.350 0.011 0.000 0.272 74 E C -0.233 176.258 176.600 -0.182 0.000 1.195 74 E CA -0.160 56.078 56.400 -0.271 0.000 0.926 74 E CB 0.060 29.651 29.700 -0.182 0.000 1.051 74 E HN 0.278 nan 8.360 nan 0.000 0.404 75 I N 4.672 125.145 120.570 -0.162 0.000 2.307 75 I HA 0.183 4.359 4.170 0.011 0.000 0.287 75 I C 0.376 176.495 176.117 0.005 0.000 1.054 75 I CA -0.256 60.995 61.300 -0.083 0.000 1.218 75 I CB 0.312 38.265 38.000 -0.078 0.000 1.398 75 I HN 0.295 nan 8.210 nan 0.000 0.475 76 R N 4.587 125.098 120.500 0.018 0.000 2.457 76 R HA 0.508 4.854 4.340 0.011 0.000 0.284 76 R C -0.814 175.574 176.300 0.148 0.000 1.024 76 R CA -0.621 55.533 56.100 0.090 0.000 1.025 76 R CB 1.183 31.509 30.300 0.043 0.000 1.063 76 R HN 0.138 nan 8.270 nan 0.000 0.493 77 F N 0.834 120.758 119.950 -0.044 0.000 2.384 77 F HA 0.100 4.633 4.527 0.011 0.000 0.338 77 F C 1.361 177.180 175.800 0.032 0.000 1.103 77 F CA -0.539 57.454 58.000 -0.012 0.000 1.157 77 F CB 1.241 40.209 39.000 -0.053 0.000 1.167 77 F HN 0.238 nan 8.300 nan 0.000 0.529 78 V N 1.937 121.978 119.914 0.213 0.000 2.283 78 V HA -0.195 3.931 4.120 0.011 0.000 0.239 78 V C 0.795 176.994 176.094 0.175 0.000 1.035 78 V CA 1.374 63.783 62.300 0.182 0.000 1.018 78 V CB -0.625 31.334 31.823 0.227 0.000 0.658 78 V HN 0.790 nan 8.190 nan 0.000 0.459 79 N N 0.996 119.819 118.700 0.206 0.000 3.245 79 N HA 0.321 5.067 4.740 0.011 0.000 0.296 79 N C -0.954 174.600 175.510 0.073 0.000 1.254 79 N CA -0.062 53.064 53.050 0.126 0.000 1.190 79 N CB 0.437 38.987 38.487 0.106 0.000 1.460 79 N HN 0.228 nan 8.380 nan 0.000 0.538 80 V N 0.532 120.486 119.914 0.067 0.000 2.735 80 V HA 0.193 4.320 4.120 0.011 0.000 0.310 80 V C 1.030 177.120 176.094 -0.007 0.000 1.061 80 V CA -0.854 61.454 62.300 0.012 0.000 0.913 80 V CB 1.950 33.783 31.823 0.017 0.000 1.005 80 V HN 0.424 nan 8.190 nan 0.000 0.428 81 E N 2.542 122.720 120.200 -0.037 0.000 2.000 81 E HA -0.141 4.215 4.350 0.011 0.000 0.199 81 E C 0.071 176.658 176.600 -0.022 0.000 1.011 81 E CA 1.487 57.869 56.400 -0.029 0.000 0.836 81 E CB 0.101 29.775 29.700 -0.043 0.000 0.778 81 E HN 0.795 nan 8.360 nan 0.000 0.462 82 N N -0.443 118.237 118.700 -0.033 0.000 2.563 82 N HA 0.413 5.159 4.740 0.011 0.000 0.288 82 N C -0.905 174.587 175.510 -0.030 0.000 1.246 82 N CA -0.374 52.661 53.050 -0.026 0.000 0.946 82 N CB 0.810 39.281 38.487 -0.026 0.000 1.213 82 N HN 0.143 nan 8.380 nan 0.000 0.578 83 A N 0.711 123.517 122.820 -0.023 0.000 2.573 83 A HA -0.047 4.279 4.320 0.011 0.000 0.250 83 A C 0.171 177.725 177.584 -0.051 0.000 1.049 83 A CA 0.154 52.174 52.037 -0.027 0.000 0.767 83 A CB -0.446 18.543 19.000 -0.018 0.000 0.965 83 A HN 0.609 nan 8.150 nan 0.000 0.514 84 R N 2.630 123.076 120.500 -0.089 0.000 2.619 84 R HA 0.012 4.359 4.340 0.011 0.000 0.268 84 R C -0.567 175.698 176.300 -0.058 0.000 0.990 84 R CA 0.100 56.110 56.100 -0.150 0.000 1.092 84 R CB 0.409 30.508 30.300 -0.334 0.000 0.935 84 R HN 0.654 nan 8.270 nan 0.000 0.415 85 D N 1.739 122.131 120.400 -0.015 0.000 2.514 85 D HA 0.285 4.932 4.640 0.011 0.000 0.267 85 D C -1.125 175.212 176.300 0.061 0.000 1.165 85 D CA -0.252 53.756 54.000 0.014 0.000 0.958 85 D CB 0.770 41.567 40.800 -0.005 0.000 0.992 85 D HN 0.624 nan 8.370 nan 0.000 0.506 86 A N 2.663 125.535 122.820 0.087 0.000 2.317 86 A HA 0.559 4.886 4.320 0.011 0.000 0.327 86 A C -0.482 177.167 177.584 0.109 0.000 1.178 86 A CA -0.732 51.390 52.037 0.142 0.000 0.817 86 A CB 1.190 20.305 19.000 0.192 0.000 1.189 86 A HN 0.298 nan 8.150 nan 0.000 0.489 87 D N 0.884 121.350 120.400 0.109 0.000 2.185 87 D HA 0.469 5.116 4.640 0.011 0.000 0.247 87 D C -0.411 175.943 176.300 0.091 0.000 1.027 87 D CA -0.133 53.919 54.000 0.088 0.000 0.861 87 D CB 1.887 42.728 40.800 0.068 0.000 1.202 87 D HN 0.181 nan 8.370 nan 0.000 0.453 88 V N 2.286 122.243 119.914 0.071 0.000 2.498 88 V HA 0.075 4.202 4.120 0.011 0.000 0.279 88 V C 1.259 177.349 176.094 -0.007 0.000 1.048 88 V CA -0.290 62.022 62.300 0.021 0.000 0.967 88 V CB 1.708 33.578 31.823 0.078 0.000 0.988 88 V HN 0.405 nan 8.190 nan 0.000 0.473 89 V N 3.021 122.889 119.914 -0.077 0.000 2.685 89 V HA 0.164 4.291 4.120 0.011 0.000 0.244 89 V C 0.298 176.347 176.094 -0.076 0.000 1.054 89 V CA 1.441 63.705 62.300 -0.061 0.000 1.076 89 V CB 0.373 32.139 31.823 -0.095 0.000 0.725 89 V HN 1.075 nan 8.190 nan 0.000 0.467 90 D N -2.015 118.318 120.400 -0.113 0.000 2.751 90 D HA 0.314 4.960 4.640 0.011 0.000 0.236 90 D C -1.476 174.802 176.300 -0.037 0.000 1.196 90 D CA -0.336 53.628 54.000 -0.059 0.000 0.741 90 D CB 1.080 41.839 40.800 -0.068 0.000 1.474 90 D HN 0.046 nan 8.370 nan 0.000 0.452 91 I N 1.527 122.126 120.570 0.049 0.000 2.498 91 I HA 0.502 4.679 4.170 0.011 0.000 0.290 91 I C -0.547 175.631 176.117 0.102 0.000 1.032 91 I CA -0.680 60.688 61.300 0.113 0.000 1.073 91 I CB 2.160 40.290 38.000 0.217 0.000 1.251 91 I HN 0.163 nan 8.210 nan 0.000 0.426 92 S N 4.669 120.408 115.700 0.066 0.000 2.746 92 S HA 0.328 4.805 4.470 0.011 0.000 0.273 92 S C -0.445 174.169 174.600 0.023 0.000 1.172 92 S CA -0.460 57.776 58.200 0.059 0.000 1.116 92 S CB 1.599 64.811 63.200 0.021 0.000 1.057 92 S HN 0.276 nan 8.310 nan 0.000 0.483 93 V N 3.332 123.299 119.914 0.089 0.000 2.455 93 V HA 0.302 4.428 4.120 0.011 0.000 0.273 93 V C 0.890 176.896 176.094 -0.146 0.000 1.045 93 V CA -0.062 62.205 62.300 -0.055 0.000 0.976 93 V CB 1.388 33.223 31.823 0.020 0.000 0.993 93 V HN 0.819 nan 8.190 nan 0.000 0.475 94 S N 6.357 121.928 115.700 -0.215 0.000 2.600 94 S HA 0.268 4.744 4.470 0.011 0.000 0.265 94 S C -1.271 173.028 174.600 -0.501 0.000 1.325 94 S CA -1.035 57.053 58.200 -0.186 0.000 1.002 94 S CB 1.147 64.277 63.200 -0.116 0.000 0.921 94 S HN 0.590 nan 8.310 nan 0.000 0.554 95 P HA -0.157 nan 4.420 nan 0.000 0.214 95 P C 0.706 177.854 177.300 -0.255 0.000 1.169 95 P CA 1.611 64.598 63.100 -0.187 0.000 0.908 95 P CB -0.243 31.572 31.700 0.192 0.000 0.791 96 D N -1.657 118.660 120.400 -0.139 0.000 2.411 96 D HA -0.015 4.631 4.640 0.011 0.000 0.226 96 D C 1.234 177.444 176.300 -0.150 0.000 0.988 96 D CA 1.148 55.085 54.000 -0.105 0.000 0.938 96 D CB -1.246 39.514 40.800 -0.066 0.000 0.883 96 D HN 0.353 nan 8.370 nan 0.000 0.525 97 G N -1.402 107.246 108.800 -0.254 0.000 2.134 97 G HA2 -0.231 3.736 3.960 0.011 0.000 0.209 97 G HA3 -0.231 3.736 3.960 0.011 0.000 0.209 97 G C 0.195 174.939 174.900 -0.260 0.000 0.993 97 G CA 0.086 45.036 45.100 -0.251 0.000 0.669 97 G HN 0.473 nan 8.290 nan 0.000 0.519 98 T N 0.908 115.305 114.554 -0.262 0.000 2.817 98 T HA 0.515 4.871 4.350 0.011 0.000 0.293 98 T C 0.612 175.093 174.700 -0.365 0.000 0.964 98 T CA 0.036 61.972 62.100 -0.273 0.000 1.085 98 T CB 1.485 70.251 68.868 -0.170 0.000 0.921 98 T HN 0.607 nan 8.240 nan 0.000 0.502 99 V N 5.201 124.763 119.914 -0.588 0.000 2.472 99 V HA 0.452 4.578 4.120 0.011 0.000 0.290 99 V C -0.004 175.821 176.094 -0.449 0.000 1.037 99 V CA -0.894 60.997 62.300 -0.683 0.000 0.908 99 V CB 1.676 32.632 31.823 -1.445 0.000 0.985 99 V HN 0.681 nan 8.190 nan 0.000 0.454 100 Q N 3.356 123.027 119.800 -0.215 0.000 2.456 100 Q HA 0.355 4.702 4.340 0.011 0.000 0.252 100 Q C -1.431 174.596 176.000 0.044 0.000 1.042 100 Q CA -0.387 55.379 55.803 -0.062 0.000 0.766 100 Q CB 2.058 30.767 28.738 -0.048 0.000 1.196 100 Q HN 0.812 nan 8.270 nan 0.000 0.504 101 Y N 2.916 123.220 120.300 0.006 0.000 2.323 101 Y HA 0.549 5.105 4.550 0.011 0.000 0.331 101 Y C -1.378 174.551 175.900 0.048 0.000 1.092 101 Y CA -1.020 57.129 58.100 0.081 0.000 1.150 101 Y CB 0.920 39.525 38.460 0.243 0.000 1.200 101 Y HN 0.519 nan 8.280 nan 0.000 0.472 102 L N 6.662 127.480 121.223 -0.676 0.000 2.528 102 L HA 0.393 4.740 4.340 0.011 0.000 0.267 102 L C -1.302 175.184 176.870 -0.640 0.000 0.961 102 L CA -0.264 54.229 54.840 -0.579 0.000 0.866 102 L CB 1.579 43.386 42.059 -0.420 0.000 1.248 102 L HN 0.821 nan 8.230 nan 0.000 0.404 103 E N 3.619 123.551 120.200 -0.447 0.000 2.316 103 E HA 0.627 4.984 4.350 0.011 0.000 0.258 103 E C -0.794 175.959 176.600 0.254 0.000 0.952 103 E CA -1.150 55.188 56.400 -0.104 0.000 0.818 103 E CB 1.779 31.495 29.700 0.026 0.000 1.260 103 E HN 0.381 nan 8.360 nan 0.000 0.416 104 R N 1.707 122.396 120.500 0.314 0.000 2.629 104 R HA 0.184 4.530 4.340 0.011 0.000 0.275 104 R C -1.341 175.085 176.300 0.211 0.000 1.719 104 R CA -0.480 55.843 56.100 0.372 0.000 1.472 104 R CB 0.169 30.668 30.300 0.331 0.000 1.237 104 R HN 0.574 nan 8.270 nan 0.000 0.589 105 F N 0.909 120.899 119.950 0.067 0.000 2.368 105 F HA 0.665 5.198 4.527 0.011 0.000 0.308 105 F C -0.125 175.639 175.800 -0.059 0.000 1.198 105 F CA -1.028 56.955 58.000 -0.029 0.000 1.130 105 F CB 0.869 39.797 39.000 -0.119 0.000 1.300 105 F HN 0.210 nan 8.300 nan 0.000 0.537 106 S N 0.572 116.164 115.700 -0.181 0.000 2.689 106 S HA 0.838 5.315 4.470 0.011 0.000 0.274 106 S C -1.172 173.359 174.600 -0.115 0.000 1.176 106 S CA -0.174 57.869 58.200 -0.263 0.000 1.014 106 S CB 0.678 63.800 63.200 -0.129 0.000 1.071 106 S HN 1.585 nan 8.310 nan 0.000 0.478 107 A N 2.838 125.569 122.820 -0.148 0.000 2.556 107 A HA 0.889 5.216 4.320 0.011 0.000 0.294 107 A C -0.437 177.005 177.584 -0.237 0.000 1.091 107 A CA -1.154 50.794 52.037 -0.148 0.000 0.704 107 A CB 1.508 20.407 19.000 -0.169 0.000 1.300 107 A HN 1.109 nan 8.150 nan 0.000 0.406 108 R N 1.033 121.398 120.500 -0.225 0.000 2.297 108 R HA 0.632 4.979 4.340 0.011 0.000 0.308 108 R C -1.559 174.540 176.300 -0.336 0.000 1.029 108 R CA -0.255 55.654 56.100 -0.319 0.000 0.929 108 R CB 0.947 31.116 30.300 -0.218 0.000 1.046 108 R HN 0.369 nan 8.270 nan 0.000 0.461 109 V N 5.617 125.182 119.914 -0.580 0.000 2.513 109 V HA 0.290 4.416 4.120 0.011 0.000 0.299 109 V C 0.063 175.968 176.094 -0.315 0.000 1.035 109 V CA -0.919 61.075 62.300 -0.511 0.000 0.889 109 V CB 1.589 32.874 31.823 -0.897 0.000 0.988 109 V HN 0.751 nan 8.190 nan 0.000 0.440 110 L N 4.196 125.355 121.223 -0.107 0.000 2.353 110 L HA 0.483 4.829 4.340 0.011 0.000 0.269 110 L C 0.258 177.162 176.870 0.057 0.000 1.085 110 L CA 0.260 55.095 54.840 -0.008 0.000 0.938 110 L CB 0.826 42.891 42.059 0.009 0.000 1.312 110 L HN 0.771 nan 8.230 nan 0.000 0.429 111 S N 5.564 121.338 115.700 0.124 0.000 2.472 111 S HA 0.653 5.129 4.470 0.011 0.000 0.303 111 S C -2.475 172.180 174.600 0.091 0.000 1.099 111 S CA -1.516 56.763 58.200 0.132 0.000 1.077 111 S CB 1.478 64.771 63.200 0.156 0.000 1.031 111 S HN 0.337 nan 8.310 nan 0.000 0.487 112 P HA 0.320 nan 4.420 nan 0.000 0.272 112 P C -1.150 176.131 177.300 -0.032 0.000 1.223 112 P CA -0.367 62.766 63.100 0.056 0.000 0.784 112 P CB 0.481 32.227 31.700 0.075 0.000 0.923 113 L N 0.869 122.040 121.223 -0.088 0.000 2.341 113 L HA 0.513 4.859 4.340 0.011 0.000 0.267 113 L C 0.074 176.739 176.870 -0.343 0.000 1.009 113 L CA -0.682 53.975 54.840 -0.305 0.000 0.819 113 L CB 1.670 43.410 42.059 -0.532 0.000 1.323 113 L HN 0.210 nan 8.230 nan 0.000 0.425 114 D N 0.162 120.354 120.400 -0.345 0.000 2.472 114 D HA 0.331 4.977 4.640 0.011 0.000 0.234 114 D C -0.152 176.083 176.300 -0.108 0.000 1.088 114 D CA -0.228 53.656 54.000 -0.193 0.000 0.882 114 D CB 0.513 41.203 40.800 -0.183 0.000 1.037 114 D HN 0.292 nan 8.370 nan 0.000 0.520 115 F N 1.772 121.927 119.950 0.342 0.000 2.725 115 F HA 0.239 4.772 4.527 0.011 0.000 0.303 115 F C 2.244 178.281 175.800 0.394 0.000 1.167 115 F CA -0.259 57.966 58.000 0.376 0.000 1.403 115 F CB 0.068 39.246 39.000 0.297 0.000 1.077 115 F HN 0.274 nan 8.300 nan 0.000 0.537 116 R N 0.630 121.359 120.500 0.381 0.000 2.105 116 R HA -0.085 4.261 4.340 0.011 0.000 0.239 116 R C 1.405 177.758 176.300 0.087 0.000 1.135 116 R CA 1.292 57.486 56.100 0.158 0.000 0.967 116 R CB -0.033 30.152 30.300 -0.191 0.000 0.861 116 R HN 0.234 nan 8.270 nan 0.000 0.442 117 R N -0.616 119.934 120.500 0.083 0.000 2.515 117 R HA 0.014 4.361 4.340 0.011 0.000 0.294 117 R C 0.454 176.979 176.300 0.375 0.000 1.021 117 R CA -0.221 55.944 56.100 0.109 0.000 1.081 117 R CB 0.068 30.119 30.300 -0.415 0.000 1.263 117 R HN 0.193 nan 8.270 nan 0.000 0.557 118 Y N 3.250 123.769 120.300 0.365 0.000 2.031 118 Y HA -0.363 4.193 4.550 0.011 0.000 0.169 118 Y C -1.149 174.867 175.900 0.192 0.000 1.168 118 Y CA 2.743 61.062 58.100 0.366 0.000 0.813 118 Y CB -1.638 37.062 38.460 0.399 0.000 0.648 118 Y HN 0.073 nan 8.280 nan 0.000 0.607 119 P HA -0.066 nan 4.420 nan 0.000 0.223 119 P C 0.007 176.675 177.300 -1.053 0.000 1.151 119 P CA 1.718 64.191 63.100 -1.045 0.000 0.787 119 P CB -0.209 30.996 31.700 -0.825 0.000 0.788 120 F N 0.812 120.693 119.950 -0.115 0.000 2.530 120 F HA 0.259 4.793 4.527 0.011 0.000 0.318 120 F C 0.287 175.982 175.800 -0.175 0.000 1.356 120 F CA -1.179 56.728 58.000 -0.156 0.000 1.135 120 F CB 0.027 39.007 39.000 -0.033 0.000 1.315 120 F HN -0.144 nan 8.300 nan 0.000 0.549 121 D N -0.779 119.589 120.400 -0.054 0.000 2.342 121 D HA 0.477 5.123 4.640 0.011 0.000 0.243 121 D C -0.646 175.676 176.300 0.037 0.000 1.019 121 D CA -0.681 53.307 54.000 -0.020 0.000 0.864 121 D CB 2.111 42.946 40.800 0.058 0.000 1.315 121 D HN -0.043 nan 8.370 nan 0.000 0.468 122 S N 0.496 116.214 115.700 0.029 0.000 2.532 122 S HA 0.477 4.953 4.470 0.011 0.000 0.301 122 S C -0.738 173.888 174.600 0.042 0.000 1.083 122 S CA -0.687 57.564 58.200 0.085 0.000 1.025 122 S CB 1.409 64.622 63.200 0.022 0.000 1.056 122 S HN 0.354 nan 8.310 nan 0.000 0.494 123 Q N 0.966 120.784 119.800 0.030 0.000 2.416 123 Q HA 0.529 4.876 4.340 0.011 0.000 0.279 123 Q C -0.622 175.262 176.000 -0.194 0.000 1.101 123 Q CA -0.556 55.169 55.803 -0.129 0.000 0.830 123 Q CB 1.913 30.481 28.738 -0.283 0.000 1.402 123 Q HN 0.658 nan 8.270 nan 0.000 0.445 124 T N 0.758 115.162 114.554 -0.250 0.000 3.133 124 T HA 0.509 4.865 4.350 0.011 0.000 0.368 124 T C -0.591 173.793 174.700 -0.527 0.000 1.190 124 T CA -0.424 61.489 62.100 -0.313 0.000 1.282 124 T CB -0.493 68.252 68.868 -0.205 0.000 1.042 124 T HN 0.370 nan 8.240 nan 0.000 0.536 125 L N 4.664 125.567 121.223 -0.534 0.000 2.436 125 L HA 0.530 4.877 4.340 0.011 0.000 0.265 125 L C 0.642 177.189 176.870 -0.539 0.000 1.168 125 L CA -0.802 53.725 54.840 -0.521 0.000 0.815 125 L CB 0.476 42.098 42.059 -0.728 0.000 1.109 125 L HN 0.548 nan 8.230 nan 0.000 0.462 126 H N 2.860 121.905 119.070 -0.040 0.000 2.572 126 H HA 0.598 5.161 4.556 0.011 0.000 0.359 126 H C -0.665 174.556 175.328 -0.178 0.000 1.134 126 H CA -0.532 55.422 56.048 -0.157 0.000 1.187 126 H CB 2.535 32.041 29.762 -0.426 0.000 1.597 126 H HN 0.387 nan 8.280 nan 0.000 0.524 127 I N 1.922 122.493 120.570 0.003 0.000 2.608 127 I HA 0.096 4.273 4.170 0.011 0.000 0.295 127 I C -0.314 175.792 176.117 -0.018 0.000 1.049 127 I CA -0.578 60.737 61.300 0.026 0.000 1.063 127 I CB 1.972 40.125 38.000 0.254 0.000 1.248 127 I HN 0.463 nan 8.210 nan 0.000 0.424 128 Y N 3.782 124.102 120.300 0.034 0.000 2.583 128 Y HA 0.367 4.924 4.550 0.011 0.000 0.270 128 Y C 0.157 175.986 175.900 -0.118 0.000 1.113 128 Y CA -0.308 57.793 58.100 0.001 0.000 1.307 128 Y CB 0.130 38.612 38.460 0.037 0.000 1.369 128 Y HN 0.285 nan 8.280 nan 0.000 0.506 129 L N 1.011 122.151 121.223 -0.138 0.000 3.000 129 L HA -0.198 4.149 4.340 0.011 0.000 0.682 129 L C -0.491 176.366 176.870 -0.021 0.000 1.047 129 L CA 0.168 54.888 54.840 -0.201 0.000 1.334 129 L CB -1.805 40.119 42.059 -0.224 0.000 1.859 129 L HN 0.189 nan 8.230 nan 0.000 0.890 130 I N -0.692 119.880 120.570 0.004 0.000 3.210 130 I HA 0.900 5.077 4.170 0.011 0.000 0.316 130 I C 0.342 176.461 176.117 0.003 0.000 1.067 130 I CA -1.151 60.168 61.300 0.031 0.000 1.047 130 I CB 1.902 39.924 38.000 0.037 0.000 1.352 130 I HN 0.181 nan 8.210 nan 0.000 0.565 131 V N 1.994 121.916 119.914 0.013 0.000 2.775 131 V HA 0.380 4.507 4.120 0.011 0.000 0.295 131 V C -0.910 175.187 176.094 0.006 0.000 1.226 131 V CA -0.433 61.860 62.300 -0.012 0.000 0.934 131 V CB 1.759 33.562 31.823 -0.034 0.000 1.056 131 V HN 0.886 nan 8.190 nan 0.000 0.436 132 R N 3.770 124.269 120.500 -0.001 0.000 2.500 132 R HA 0.767 5.114 4.340 0.011 0.000 0.277 132 R C -0.102 176.206 176.300 0.014 0.000 1.026 132 R CA -0.163 55.943 56.100 0.010 0.000 1.058 132 R CB 1.689 31.990 30.300 0.002 0.000 1.078 132 R HN 0.836 nan 8.270 nan 0.000 0.509 133 S N 0.901 116.611 115.700 0.017 0.000 2.745 133 S HA 0.419 4.896 4.470 0.011 0.000 0.292 133 S C 0.348 174.958 174.600 0.017 0.000 1.133 133 S CA -0.984 57.227 58.200 0.019 0.000 0.998 133 S CB 1.968 65.173 63.200 0.008 0.000 1.087 133 S HN 0.467 nan 8.310 nan 0.000 0.551 134 V N 0.256 120.177 119.914 0.011 0.000 4.233 134 V HA 0.230 4.356 4.120 0.011 0.000 0.183 134 V C 0.626 176.713 176.094 -0.012 0.000 1.097 134 V CA 0.424 62.729 62.300 0.008 0.000 1.385 134 V CB -0.484 31.356 31.823 0.028 0.000 1.805 134 V HN 0.960 nan 8.190 nan 0.000 0.496 135 D N -1.081 119.300 120.400 -0.032 0.000 2.510 135 D HA 0.125 4.771 4.640 0.011 0.000 0.234 135 D C 0.201 176.469 176.300 -0.055 0.000 1.178 135 D CA 0.306 54.282 54.000 -0.040 0.000 0.816 135 D CB 0.370 41.143 40.800 -0.044 0.000 1.143 135 D HN 0.410 nan 8.370 nan 0.000 0.526 136 T N 0.688 115.200 114.554 -0.071 0.000 2.855 136 T HA 0.491 4.848 4.350 0.011 0.000 0.281 136 T C -0.176 174.495 174.700 -0.048 0.000 1.007 136 T CA -0.910 61.147 62.100 -0.073 0.000 1.009 136 T CB 1.853 70.651 68.868 -0.117 0.000 0.983 136 T HN -0.099 nan 8.240 nan 0.000 0.455 137 R N 2.289 122.768 120.500 -0.035 0.000 2.539 137 R HA 0.346 4.692 4.340 0.011 0.000 0.275 137 R C -0.376 175.915 176.300 -0.015 0.000 1.077 137 R CA -0.441 55.647 56.100 -0.021 0.000 1.097 137 R CB -0.017 30.271 30.300 -0.020 0.000 1.018 137 R HN 0.599 nan 8.270 nan 0.000 0.483 138 N N 1.254 119.952 118.700 -0.003 0.000 2.417 138 N HA 0.394 5.141 4.740 0.011 0.000 0.274 138 N C -0.649 174.860 175.510 -0.003 0.000 0.987 138 N CA -0.291 52.761 53.050 0.004 0.000 0.912 138 N CB 1.563 40.059 38.487 0.016 0.000 1.177 138 N HN 0.343 nan 8.380 nan 0.000 0.490 139 I N 2.438 123.007 120.570 -0.002 0.000 2.377 139 I HA 0.338 4.514 4.170 0.011 0.000 0.293 139 I C 0.135 176.255 176.117 0.004 0.000 0.987 139 I CA -1.169 60.125 61.300 -0.010 0.000 1.185 139 I CB 1.301 39.291 38.000 -0.017 0.000 1.341 139 I HN 0.218 nan 8.210 nan 0.000 0.455 140 V N 5.237 125.150 119.914 -0.001 0.000 2.904 140 V HA 0.657 4.784 4.120 0.011 0.000 0.305 140 V C -0.296 175.805 176.094 0.012 0.000 1.067 140 V CA -0.576 61.733 62.300 0.016 0.000 1.044 140 V CB 1.843 33.676 31.823 0.017 0.000 1.050 140 V HN 0.680 nan 8.190 nan 0.000 0.475 141 L N 1.011 122.254 121.223 0.033 0.000 2.710 141 L HA 0.769 5.116 4.340 0.011 0.000 0.260 141 L C -0.232 176.663 176.870 0.041 0.000 0.993 141 L CA -0.694 54.156 54.840 0.016 0.000 0.877 141 L CB 2.070 44.133 42.059 0.005 0.000 1.461 141 L HN 1.035 nan 8.230 nan 0.000 0.413 142 A N 1.719 124.545 122.820 0.010 0.000 2.363 142 A HA 0.619 4.946 4.320 0.011 0.000 0.270 142 A C -0.810 176.801 177.584 0.045 0.000 1.121 142 A CA -0.274 51.783 52.037 0.033 0.000 0.800 142 A CB 0.908 19.868 19.000 -0.067 0.000 1.052 142 A HN 0.344 nan 8.150 nan 0.000 0.493 143 V N 3.571 123.534 119.914 0.082 0.000 2.293 143 V HA 0.145 4.271 4.120 0.011 0.000 0.275 143 V C -0.118 176.021 176.094 0.075 0.000 1.021 143 V CA -0.411 61.931 62.300 0.070 0.000 0.815 143 V CB 1.015 32.885 31.823 0.078 0.000 1.025 143 V HN 0.953 nan 8.190 nan 0.000 0.448 144 D N 3.813 124.242 120.400 0.048 0.000 2.392 144 D HA -0.041 4.605 4.640 0.011 0.000 0.228 144 D C 1.569 177.909 176.300 0.067 0.000 1.003 144 D CA 0.737 54.764 54.000 0.045 0.000 0.917 144 D CB 0.440 41.249 40.800 0.016 0.000 0.890 144 D HN 0.494 nan 8.370 nan 0.000 0.532 145 L N -0.226 121.041 121.223 0.073 0.000 2.416 145 L HA 0.065 4.412 4.340 0.011 0.000 0.216 145 L C 1.514 178.450 176.870 0.110 0.000 1.098 145 L CA 0.570 55.458 54.840 0.079 0.000 0.840 145 L CB 0.253 42.345 42.059 0.055 0.000 0.981 145 L HN -0.217 nan 8.230 nan 0.000 0.462 146 E N -0.437 119.839 120.200 0.126 0.000 2.476 146 E HA -0.017 4.340 4.350 0.011 0.000 0.196 146 E C 1.578 178.323 176.600 0.242 0.000 1.029 146 E CA -0.020 56.483 56.400 0.171 0.000 0.896 146 E CB 0.411 30.193 29.700 0.136 0.000 1.012 146 E HN 0.063 nan 8.360 nan 0.000 0.475 147 K N 0.658 121.180 120.400 0.203 0.000 2.380 147 K HA 0.016 4.342 4.320 0.011 0.000 0.198 147 K C 1.222 177.903 176.600 0.136 0.000 1.070 147 K CA 0.640 57.039 56.287 0.186 0.000 1.040 147 K CB 0.570 33.159 32.500 0.149 0.000 0.903 147 K HN 0.138 nan 8.250 nan 0.000 0.549 148 V N 0.279 120.301 119.914 0.179 0.000 3.362 148 V HA 0.031 4.157 4.120 0.011 0.000 0.275 148 V C 1.008 177.243 176.094 0.234 0.000 1.208 148 V CA 0.572 62.983 62.300 0.185 0.000 1.195 148 V CB -2.127 29.816 31.823 0.199 0.000 0.843 148 V HN 0.209 nan 8.190 nan 0.000 0.556 149 G N 1.021 109.990 108.800 0.282 0.000 2.138 149 G HA2 0.254 4.221 3.960 0.011 0.000 0.256 149 G HA3 0.254 4.221 3.960 0.011 0.000 0.256 149 G C -0.105 174.784 174.900 -0.018 0.000 1.141 149 G CA 0.626 45.783 45.100 0.094 0.000 0.967 149 G HN 0.919 nan 8.290 nan 0.000 0.435 150 K N 2.073 122.069 120.400 -0.673 0.000 3.136 150 K HA -0.082 4.245 4.320 0.011 0.000 0.392 150 K C -0.745 175.583 176.600 -0.454 0.000 1.300 150 K CA -0.567 55.499 56.287 -0.369 0.000 1.021 150 K CB -0.229 32.247 32.500 -0.039 0.000 1.235 150 K HN 0.654 nan 8.250 nan 0.000 0.439 151 N N 0.847 119.371 118.700 -0.293 0.000 2.374 151 N HA 0.175 4.922 4.740 0.011 0.000 0.284 151 N C -0.247 175.256 175.510 -0.011 0.000 1.280 151 N CA -0.423 52.591 53.050 -0.060 0.000 0.963 151 N CB 0.512 39.005 38.487 0.011 0.000 1.141 151 N HN 0.436 nan 8.380 nan 0.000 0.565 152 D N -0.244 120.172 120.400 0.026 0.000 2.427 152 D HA 0.126 4.772 4.640 0.011 0.000 0.224 152 D C -0.643 175.643 176.300 -0.023 0.000 1.157 152 D CA 0.427 54.430 54.000 0.006 0.000 0.828 152 D CB 0.190 41.002 40.800 0.021 0.000 0.974 152 D HN 0.356 nan 8.370 nan 0.000 0.498 153 D N -0.157 120.225 120.400 -0.031 0.000 2.556 153 D HA 0.037 4.683 4.640 0.011 0.000 0.237 153 D C 0.309 176.576 176.300 -0.056 0.000 1.296 153 D CA -0.022 53.939 54.000 -0.064 0.000 0.807 153 D CB 1.505 42.277 40.800 -0.046 0.000 1.084 153 D HN -0.022 nan 8.370 nan 0.000 0.510 154 V N 0.567 120.463 119.914 -0.031 0.000 2.450 154 V HA 0.164 4.290 4.120 0.011 0.000 0.281 154 V C 1.329 177.473 176.094 0.084 0.000 1.019 154 V CA -0.253 62.053 62.300 0.009 0.000 1.062 154 V CB 0.035 31.833 31.823 -0.041 0.000 0.979 154 V HN -0.033 nan 8.190 nan 0.000 0.477 155 F N 3.670 123.621 119.950 0.002 0.000 2.123 155 F HA 0.298 4.832 4.527 0.011 0.000 0.276 155 F C 1.170 176.995 175.800 0.043 0.000 1.198 155 F CA 0.204 58.220 58.000 0.027 0.000 1.102 155 F CB 0.242 39.269 39.000 0.045 0.000 1.023 155 F HN 0.517 nan 8.300 nan 0.000 0.506 156 L N 2.289 123.702 121.223 0.317 0.000 3.523 156 L HA -0.163 4.183 4.340 0.011 0.000 0.668 156 L C -0.151 176.847 176.870 0.213 0.000 1.211 156 L CA 0.641 55.565 54.840 0.139 0.000 1.096 156 L CB -2.127 39.965 42.059 0.055 0.000 1.617 156 L HN 0.538 nan 8.230 nan 0.000 0.873 157 T N 0.211 114.755 114.554 -0.016 0.000 2.891 157 T HA 0.408 4.765 4.350 0.011 0.000 0.296 157 T C 1.529 176.348 174.700 0.199 0.000 1.025 157 T CA 0.328 62.447 62.100 0.032 0.000 1.149 157 T CB 0.750 69.519 68.868 -0.165 0.000 1.007 157 T HN 2.239 nan 8.240 nan 0.000 0.528 158 G N 1.831 110.706 108.800 0.124 0.000 2.160 158 G HA2 -0.206 3.761 3.960 0.011 0.000 0.251 158 G HA3 -0.206 3.761 3.960 0.011 0.000 0.251 158 G C -0.355 174.378 174.900 -0.279 0.000 1.008 158 G CA -0.023 45.047 45.100 -0.050 0.000 0.724 158 G HN 0.877 nan 8.290 nan 0.000 0.514 159 W N -0.154 121.148 121.300 0.003 0.000 3.097 159 W HA 0.508 5.175 4.660 0.011 0.000 0.335 159 W C -0.723 175.786 176.519 -0.016 0.000 1.114 159 W CA -1.009 56.322 57.345 -0.023 0.000 1.231 159 W CB 1.273 30.706 29.460 -0.045 0.000 1.388 159 W HN -0.030 nan 8.180 nan 0.000 0.485 160 D N 3.346 123.864 120.400 0.196 0.000 2.277 160 D HA 0.304 4.950 4.640 0.011 0.000 0.249 160 D C -0.082 176.294 176.300 0.128 0.000 1.134 160 D CA -0.005 54.067 54.000 0.120 0.000 0.863 160 D CB 1.380 42.216 40.800 0.060 0.000 1.143 160 D HN 0.211 nan 8.370 nan 0.000 0.458 161 I N 2.387 123.003 120.570 0.077 0.000 2.312 161 I HA 0.028 4.204 4.170 0.011 0.000 0.291 161 I C 1.345 177.475 176.117 0.021 0.000 1.031 161 I CA -0.239 61.077 61.300 0.026 0.000 1.293 161 I CB 1.235 39.230 38.000 -0.008 0.000 1.403 161 I HN 0.227 nan 8.210 nan 0.000 0.484 162 E N 3.210 123.419 120.200 0.016 0.000 2.075 162 E HA 0.035 4.391 4.350 0.011 0.000 0.190 162 E C -0.214 176.403 176.600 0.029 0.000 0.969 162 E CA 0.648 57.061 56.400 0.022 0.000 0.815 162 E CB 0.415 30.127 29.700 0.020 0.000 0.776 162 E HN 0.711 nan 8.360 nan 0.000 0.457 163 S N -0.988 114.734 115.700 0.037 0.000 2.586 163 S HA 0.265 4.742 4.470 0.011 0.000 0.296 163 S C -1.200 173.496 174.600 0.160 0.000 1.120 163 S CA -0.826 57.420 58.200 0.076 0.000 0.927 163 S CB -0.427 62.803 63.200 0.051 0.000 1.114 163 S HN 0.162 nan 8.310 nan 0.000 0.453 164 F N 4.243 124.186 119.950 -0.011 0.000 2.334 164 F HA 0.565 5.098 4.527 0.011 0.000 0.367 164 F C 0.704 176.531 175.800 0.045 0.000 1.115 164 F CA -0.060 57.949 58.000 0.015 0.000 1.116 164 F CB 0.778 39.788 39.000 0.017 0.000 1.230 164 F HN 0.972 nan 8.300 nan 0.000 0.484 165 T N 2.453 116.988 114.554 -0.032 0.000 2.676 165 T HA 0.925 5.281 4.350 0.011 0.000 0.269 165 T C -0.784 173.746 174.700 -0.283 0.000 0.952 165 T CA -0.912 61.090 62.100 -0.162 0.000 1.040 165 T CB 1.824 70.657 68.868 -0.058 0.000 1.352 165 T HN 0.728 nan 8.240 nan 0.000 0.554 166 A N 0.060 122.714 122.820 -0.276 0.000 2.577 166 A HA 0.609 4.936 4.320 0.011 0.000 0.297 166 A C -0.947 176.473 177.584 -0.273 0.000 1.060 166 A CA -0.808 50.985 52.037 -0.407 0.000 0.697 166 A CB 1.377 19.811 19.000 -0.943 0.000 1.281 166 A HN 0.928 nan 8.150 nan 0.000 0.402 167 V N 4.030 123.816 119.914 -0.213 0.000 2.381 167 V HA 0.117 4.243 4.120 0.011 0.000 0.257 167 V C 1.903 177.902 176.094 -0.159 0.000 1.057 167 V CA 0.540 62.759 62.300 -0.136 0.000 1.013 167 V CB 0.127 31.902 31.823 -0.081 0.000 1.069 167 V HN 1.209 nan 8.190 nan 0.000 0.484 168 V N 2.774 122.608 119.914 -0.133 0.000 2.282 168 V HA -0.151 3.975 4.120 0.011 0.000 0.249 168 V C 1.176 177.212 176.094 -0.096 0.000 1.057 168 V CA 1.211 63.443 62.300 -0.114 0.000 1.032 168 V CB -0.654 31.121 31.823 -0.081 0.000 0.645 168 V HN 0.700 nan 8.190 nan 0.000 0.447 169 K N 2.923 123.270 120.400 -0.089 0.000 2.349 169 K HA 0.353 4.679 4.320 0.011 0.000 0.289 169 K C -2.284 174.252 176.600 -0.107 0.000 1.064 169 K CA -1.438 54.797 56.287 -0.088 0.000 0.947 169 K CB 0.745 33.196 32.500 -0.082 0.000 1.007 169 K HN 0.444 nan 8.250 nan 0.000 0.478 170 P HA 0.160 nan 4.420 nan 0.000 0.276 170 P C -1.089 176.092 177.300 -0.198 0.000 1.252 170 P CA -0.639 62.382 63.100 -0.132 0.000 0.802 170 P CB 0.860 32.499 31.700 -0.103 0.000 1.035 171 A N 1.998 124.648 122.820 -0.283 0.000 2.256 171 A HA 0.427 4.753 4.320 0.011 0.000 0.317 171 A C -0.435 176.697 177.584 -0.753 0.000 1.318 171 A CA -0.533 51.200 52.037 -0.506 0.000 0.894 171 A CB -0.519 18.149 19.000 -0.553 0.000 1.165 171 A HN 0.430 nan 8.150 nan 0.000 0.525 172 N N 2.289 120.633 118.700 -0.593 0.000 2.457 172 N HA 0.567 5.313 4.740 0.011 0.000 0.250 172 N C -0.947 174.282 175.510 -0.468 0.000 0.982 172 N CA -0.019 52.761 53.050 -0.450 0.000 0.941 172 N CB 0.524 38.886 38.487 -0.208 0.000 1.120 172 N HN 0.485 nan 8.380 nan 0.000 0.505 173 F N 0.328 120.246 119.950 -0.055 0.000 2.411 173 F HA 0.698 5.231 4.527 0.011 0.000 0.324 173 F C 0.972 176.749 175.800 -0.039 0.000 1.086 173 F CA -1.391 56.579 58.000 -0.050 0.000 1.028 173 F CB 0.764 39.731 39.000 -0.055 0.000 1.284 173 F HN 0.269 nan 8.300 nan 0.000 0.501 174 A N 1.875 124.804 122.820 0.182 0.000 2.249 174 A HA 0.667 4.993 4.320 0.011 0.000 0.314 174 A C -1.464 176.169 177.584 0.082 0.000 1.290 174 A CA -0.445 51.651 52.037 0.099 0.000 0.893 174 A CB 0.521 19.552 19.000 0.051 0.000 1.165 174 A HN 0.632 nan 8.150 nan 0.000 0.530 175 L N 2.375 123.628 121.223 0.050 0.000 2.442 175 L HA 0.450 4.796 4.340 0.011 0.000 0.261 175 L C -0.112 176.753 176.870 -0.007 0.000 1.000 175 L CA 0.232 55.070 54.840 -0.004 0.000 0.882 175 L CB -0.037 41.989 42.059 -0.054 0.000 1.207 175 L HN 0.927 nan 8.230 nan 0.000 0.443 176 E N 2.901 123.096 120.200 -0.009 0.000 2.266 176 E HA -0.256 4.100 4.350 0.011 0.000 0.209 176 E C -0.252 176.346 176.600 -0.003 0.000 1.286 176 E CA 0.754 57.148 56.400 -0.009 0.000 0.677 176 E CB -1.111 28.580 29.700 -0.015 0.000 1.173 176 E HN 0.901 nan 8.360 nan 0.000 0.384 177 D N -0.655 119.746 120.400 0.001 0.000 2.882 177 D HA -0.231 4.416 4.640 0.011 0.000 0.229 177 D C -0.161 176.141 176.300 0.003 0.000 1.167 177 D CA 1.717 55.718 54.000 0.002 0.000 0.759 177 D CB -0.215 40.584 40.800 -0.002 0.000 1.088 177 D HN 0.391 nan 8.370 nan 0.000 0.425 178 R N -0.199 120.306 120.500 0.008 0.000 2.508 178 R HA 0.335 4.681 4.340 0.011 0.000 0.283 178 R C -1.202 175.112 176.300 0.024 0.000 1.120 178 R CA -0.999 55.107 56.100 0.011 0.000 0.958 178 R CB 1.030 31.334 30.300 0.007 0.000 1.215 178 R HN 0.073 nan 8.270 nan 0.000 0.427 179 L N 0.994 122.232 121.223 0.025 0.000 2.397 179 L HA 0.497 4.844 4.340 0.011 0.000 0.271 179 L C -0.367 176.536 176.870 0.055 0.000 1.148 179 L CA 0.347 55.214 54.840 0.044 0.000 0.825 179 L CB 0.714 42.786 42.059 0.022 0.000 1.117 179 L HN 0.597 nan 8.230 nan 0.000 0.456 180 E N 1.514 121.781 120.200 0.112 0.000 2.299 180 E HA 0.646 5.002 4.350 0.011 0.000 0.260 180 E C -1.114 175.561 176.600 0.125 0.000 0.944 180 E CA -0.990 55.486 56.400 0.127 0.000 0.815 180 E CB 1.864 31.655 29.700 0.152 0.000 1.252 180 E HN 0.709 nan 8.360 nan 0.000 0.418 181 S N 0.754 116.507 115.700 0.088 0.000 2.672 181 S HA 0.294 4.771 4.470 0.011 0.000 0.291 181 S C -1.360 173.271 174.600 0.051 0.000 1.145 181 S CA -0.743 57.465 58.200 0.012 0.000 1.013 181 S CB 0.701 63.889 63.200 -0.021 0.000 1.017 181 S HN 0.390 nan 8.310 nan 0.000 0.487 182 K N 5.364 125.785 120.400 0.034 0.000 2.270 182 K HA 0.602 4.928 4.320 0.011 0.000 0.255 182 K C -1.388 175.199 176.600 -0.022 0.000 0.936 182 K CA -0.672 55.654 56.287 0.066 0.000 0.809 182 K CB 1.016 33.654 32.500 0.231 0.000 1.131 182 K HN 0.640 nan 8.250 nan 0.000 0.427 183 L N 1.864 123.105 121.223 0.030 0.000 2.322 183 L HA 0.359 4.705 4.340 0.011 0.000 0.269 183 L C -0.634 176.324 176.870 0.145 0.000 1.012 183 L CA -0.939 53.917 54.840 0.028 0.000 0.815 183 L CB 1.820 43.908 42.059 0.049 0.000 1.295 183 L HN 0.683 nan 8.230 nan 0.000 0.438 184 D N 0.728 121.174 120.400 0.077 0.000 2.453 184 D HA 0.242 4.888 4.640 0.011 0.000 0.238 184 D C -1.327 175.045 176.300 0.120 0.000 1.088 184 D CA -0.222 53.948 54.000 0.283 0.000 0.854 184 D CB 0.555 41.486 40.800 0.217 0.000 1.076 184 D HN 0.105 nan 8.370 nan 0.000 0.533 185 Y N 2.017 122.457 120.300 0.234 0.000 2.350 185 Y HA 0.303 4.860 4.550 0.011 0.000 0.340 185 Y C 0.664 176.755 175.900 0.318 0.000 1.006 185 Y CA -0.291 57.929 58.100 0.201 0.000 1.166 185 Y CB 1.246 39.854 38.460 0.246 0.000 1.168 185 Y HN 0.162 nan 8.280 nan 0.000 0.502 186 Q N 3.657 123.676 119.800 0.365 0.000 2.325 186 Q HA 0.362 4.708 4.340 0.011 0.000 0.262 186 Q C -1.439 174.761 176.000 0.334 0.000 0.968 186 Q CA -1.059 54.893 55.803 0.249 0.000 0.877 186 Q CB 2.062 30.880 28.738 0.133 0.000 1.253 186 Q HN 0.450 nan 8.270 nan 0.000 0.448 187 L N 4.030 125.292 121.223 0.065 0.000 2.295 187 L HA 0.342 4.689 4.340 0.011 0.000 0.281 187 L C -0.821 175.928 176.870 -0.201 0.000 1.018 187 L CA -0.103 54.682 54.840 -0.091 0.000 0.841 187 L CB 0.755 42.589 42.059 -0.375 0.000 1.218 187 L HN 0.450 nan 8.230 nan 0.000 0.424 188 R N 6.537 126.976 120.500 -0.102 0.000 2.229 188 R HA 0.593 4.939 4.340 0.011 0.000 0.328 188 R C -0.759 175.484 176.300 -0.095 0.000 1.009 188 R CA -0.421 55.614 56.100 -0.108 0.000 0.864 188 R CB 1.010 31.284 30.300 -0.043 0.000 1.085 188 R HN 0.753 nan 8.270 nan 0.000 0.453 189 I N -1.078 119.426 120.570 -0.110 0.000 2.730 189 I HA 0.487 4.663 4.170 0.011 0.000 0.298 189 I C -0.037 176.194 176.117 0.191 0.000 1.089 189 I CA -0.934 60.369 61.300 0.005 0.000 1.041 189 I CB 2.331 40.253 38.000 -0.130 0.000 1.235 189 I HN 0.369 nan 8.210 nan 0.000 0.423 190 S N 4.114 119.971 115.700 0.262 0.000 2.549 190 S HA 0.621 5.098 4.470 0.011 0.000 0.297 190 S C -0.289 174.455 174.600 0.240 0.000 1.115 190 S CA -0.803 57.542 58.200 0.242 0.000 1.059 190 S CB 1.831 65.103 63.200 0.119 0.000 1.046 190 S HN 0.885 nan 8.310 nan 0.000 0.506 191 R N 1.369 121.786 120.500 -0.138 0.000 2.582 191 R HA 0.236 4.583 4.340 0.011 0.000 0.271 191 R C -0.174 175.873 176.300 -0.422 0.000 1.078 191 R CA -0.110 55.506 56.100 -0.807 0.000 1.127 191 R CB 0.349 29.968 30.300 -1.134 0.000 1.038 191 R HN 0.803 nan 8.270 nan 0.000 0.500 192 Q N 3.896 123.374 119.800 -0.538 0.000 3.027 192 Q HA 0.072 4.418 4.340 0.011 0.000 0.260 192 Q C -1.052 174.640 176.000 -0.512 0.000 1.379 192 Q CA -0.411 55.151 55.803 -0.402 0.000 1.038 192 Q CB -0.022 28.542 28.738 -0.291 0.000 1.578 192 Q HN 0.490 nan 8.270 nan 0.000 0.571 193 Y N -0.908 119.074 120.300 -0.530 0.000 2.683 193 Y HA 0.141 4.697 4.550 0.011 0.000 0.340 193 Y C 0.396 176.217 175.900 -0.132 0.000 1.245 193 Y CA -0.213 57.489 58.100 -0.664 0.000 1.485 193 Y CB 0.268 38.344 38.460 -0.640 0.000 1.328 193 Y HN 0.475 nan 8.280 nan 0.000 0.603 194 F N 0.014 119.773 119.950 -0.319 0.000 1.812 194 F HA -0.212 4.322 4.527 0.011 0.000 0.249 194 F C 1.712 177.521 175.800 0.015 0.000 1.281 194 F CA 1.061 58.950 58.000 -0.186 0.000 1.195 194 F CB -1.171 37.628 39.000 -0.334 0.000 2.117 194 F HN 0.433 nan 8.300 nan 0.000 0.101 195 S N 0.890 116.669 115.700 0.132 0.000 2.520 195 S HA -0.169 4.307 4.470 0.011 0.000 0.249 195 S C 1.324 176.005 174.600 0.135 0.000 0.983 195 S CA 1.549 59.794 58.200 0.074 0.000 0.958 195 S CB -0.931 62.424 63.200 0.258 0.000 0.750 195 S HN 0.560 nan 8.310 nan 0.000 0.527 196 Y N 0.698 120.909 120.300 -0.148 0.000 2.546 196 Y HA 0.387 4.943 4.550 0.011 0.000 0.287 196 Y C 1.707 177.543 175.900 -0.107 0.000 1.158 196 Y CA -1.047 56.985 58.100 -0.112 0.000 1.307 196 Y CB -0.535 37.827 38.460 -0.163 0.000 1.036 196 Y HN 0.322 nan 8.280 nan 0.000 0.532 197 I N -0.004 120.548 120.570 -0.030 0.000 2.499 197 I HA -0.032 4.144 4.170 0.011 0.000 0.243 197 I C -0.674 175.351 176.117 -0.152 0.000 1.085 197 I CA 0.171 61.422 61.300 -0.083 0.000 1.422 197 I CB -1.017 36.921 38.000 -0.102 0.000 1.165 197 I HN -0.094 nan 8.210 nan 0.000 0.440 198 P HA -0.044 nan 4.420 nan 0.000 0.230 198 P C 0.642 177.900 177.300 -0.070 0.000 1.158 198 P CA 1.334 64.349 63.100 -0.143 0.000 0.769 198 P CB -0.002 31.597 31.700 -0.169 0.000 0.807 199 N N -2.098 116.565 118.700 -0.062 0.000 2.317 199 N HA 0.146 4.892 4.740 0.011 0.000 0.199 199 N C 0.875 176.433 175.510 0.080 0.000 1.145 199 N CA 0.317 53.372 53.050 0.008 0.000 0.882 199 N CB 0.863 39.335 38.487 -0.024 0.000 1.113 199 N HN 0.081 nan 8.380 nan 0.000 0.486 200 I N 0.333 120.905 120.570 0.002 0.000 3.620 200 I HA 0.094 4.271 4.170 0.011 0.000 0.255 200 I C 1.857 177.883 176.117 -0.151 0.000 1.124 200 I CA 0.078 61.387 61.300 0.015 0.000 1.526 200 I CB -0.611 37.393 38.000 0.006 0.000 1.681 200 I HN -0.204 nan 8.210 nan 0.000 0.420 201 I N 1.787 122.299 120.570 -0.097 0.000 2.113 201 I HA -0.236 3.940 4.170 0.011 0.000 0.238 201 I C 2.754 178.693 176.117 -0.296 0.000 1.070 201 I CA 1.619 62.845 61.300 -0.123 0.000 1.332 201 I CB -1.098 36.908 38.000 0.010 0.000 1.044 201 I HN 0.174 nan 8.210 nan 0.000 0.402 202 L N 0.588 121.607 121.223 -0.339 0.000 1.955 202 L HA -0.173 4.173 4.340 0.011 0.000 0.213 202 L C 0.159 176.522 176.870 -0.846 0.000 1.072 202 L CA 2.264 56.716 54.840 -0.647 0.000 0.755 202 L CB -2.401 39.320 42.059 -0.565 0.000 0.888 202 L HN 0.145 nan 8.230 nan 0.000 0.432 203 P HA -0.234 nan 4.420 nan 0.000 0.216 203 P C 1.956 178.858 177.300 -0.663 0.000 1.154 203 P CA 1.698 64.560 63.100 -0.397 0.000 0.865 203 P CB -0.071 31.510 31.700 -0.199 0.000 0.789 204 M N -1.616 117.472 119.600 -0.853 0.000 2.080 204 M HA -0.190 4.297 4.480 0.011 0.000 0.260 204 M C 2.075 178.040 176.300 -0.558 0.000 1.068 204 M CA 1.922 56.762 55.300 -0.767 0.000 1.109 204 M CB -0.788 31.491 32.600 -0.536 0.000 1.342 204 M HN -0.064 nan 8.290 nan 0.000 0.405 205 L N -0.996 119.854 121.223 -0.622 0.000 1.994 205 L HA -0.238 4.109 4.340 0.011 0.000 0.208 205 L C 2.271 178.514 176.870 -1.045 0.000 1.071 205 L CA 1.607 55.919 54.840 -0.881 0.000 0.745 205 L CB -0.783 40.815 42.059 -0.768 0.000 0.892 205 L HN 0.264 nan 8.230 nan 0.000 0.431 206 F N 0.542 120.120 119.950 -0.620 0.000 2.082 206 F HA -0.382 4.152 4.527 0.011 0.000 0.298 206 F C 2.547 178.140 175.800 -0.346 0.000 1.091 206 F CA 1.611 59.399 58.000 -0.353 0.000 1.230 206 F CB -0.546 38.349 39.000 -0.175 0.000 0.983 206 F HN 0.185 nan 8.300 nan 0.000 0.485 207 I N -0.949 119.533 120.570 -0.146 0.000 2.361 207 I HA -0.226 3.951 4.170 0.011 0.000 0.251 207 I C 2.260 178.220 176.117 -0.262 0.000 1.133 207 I CA 1.302 62.523 61.300 -0.132 0.000 1.413 207 I CB -0.601 37.360 38.000 -0.065 0.000 1.073 207 I HN 0.166 nan 8.210 nan 0.000 0.424 208 L N 0.563 121.474 121.223 -0.520 0.000 2.093 208 L HA -0.095 4.251 4.340 0.011 0.000 0.208 208 L C 2.151 178.379 176.870 -1.070 0.000 1.085 208 L CA 1.839 56.143 54.840 -0.893 0.000 0.755 208 L CB -0.640 40.756 42.059 -1.105 0.000 0.904 208 L HN 0.122 nan 8.230 nan 0.000 0.435 209 F N 0.124 119.675 119.950 -0.666 0.000 2.060 209 F HA -0.094 4.439 4.527 0.010 0.000 0.295 209 F C 2.438 178.067 175.800 -0.284 0.000 1.120 209 F CA 1.152 58.880 58.000 -0.453 0.000 1.205 209 F CB -1.287 37.673 39.000 -0.066 0.000 0.986 209 F HN -0.016 nan 8.300 nan 0.000 0.470 210 I N 0.054 120.622 120.570 -0.004 0.000 2.181 210 I HA -0.424 3.752 4.170 0.011 0.000 0.247 210 I C 2.720 178.778 176.117 -0.098 0.000 1.081 210 I CA 1.761 63.038 61.300 -0.038 0.000 1.340 210 I CB -0.907 37.068 38.000 -0.041 0.000 1.036 210 I HN 0.251 nan 8.210 nan 0.000 0.417 211 S N 1.896 117.446 115.700 -0.249 0.000 2.378 211 S HA -0.240 4.237 4.470 0.011 0.000 0.229 211 S C 1.388 175.867 174.600 -0.201 0.000 1.052 211 S CA 2.196 60.214 58.200 -0.304 0.000 1.084 211 S CB -0.596 62.167 63.200 -0.728 0.000 0.950 211 S HN 0.650 nan 8.310 nan 0.000 0.440 212 W N 0.885 122.012 121.300 -0.288 0.000 3.151 212 W HA 0.595 5.261 4.660 0.009 0.000 0.424 212 W C 1.352 177.685 176.519 -0.310 0.000 1.012 212 W CA -0.512 56.483 57.345 -0.583 0.000 2.018 212 W CB -1.658 27.429 29.460 -0.622 0.000 1.087 212 W HN 0.082 nan 8.180 nan 0.000 0.740 213 T N 1.114 115.765 114.554 0.161 0.000 3.051 213 T HA 0.054 4.411 4.350 0.011 0.000 0.269 213 T C 1.738 176.586 174.700 0.246 0.000 1.127 213 T CA 1.609 63.810 62.100 0.169 0.000 1.107 213 T CB -0.109 68.781 68.868 0.037 0.000 0.898 213 T HN 0.304 nan 8.240 nan 0.000 0.517 214 A N -0.575 122.299 122.820 0.089 0.000 2.327 214 A HA 0.359 4.686 4.320 0.011 0.000 0.228 214 A C 1.371 179.108 177.584 0.255 0.000 1.275 214 A CA -0.101 52.009 52.037 0.122 0.000 0.875 214 A CB -0.770 18.255 19.000 0.042 0.000 0.925 214 A HN 0.669 nan 8.150 nan 0.000 0.493 215 F N -2.203 117.897 119.950 0.249 0.000 2.754 215 F HA 0.024 4.557 4.527 0.009 0.000 0.297 215 F C 1.207 176.866 175.800 -0.234 0.000 1.122 215 F CA -0.295 57.642 58.000 -0.104 0.000 1.400 215 F CB 0.262 39.022 39.000 -0.400 0.000 1.117 215 F HN 0.489 nan 8.300 nan 0.000 0.587 216 W N 0.610 122.000 121.300 0.149 0.000 2.862 216 W HA 0.298 4.963 4.660 0.009 0.000 0.426 216 W C 0.383 176.939 176.519 0.061 0.000 0.950 216 W CA -0.031 57.360 57.345 0.077 0.000 2.150 216 W CB 0.355 29.846 29.460 0.053 0.000 1.161 216 W HN -0.232 nan 8.180 nan 0.000 0.696 217 S N -0.571 115.273 115.700 0.240 0.000 2.599 217 S HA 0.554 5.030 4.470 0.011 0.000 0.287 217 S C 0.589 175.267 174.600 0.131 0.000 1.105 217 S CA -0.163 58.137 58.200 0.167 0.000 0.899 217 S CB 1.990 65.281 63.200 0.152 0.000 1.100 217 S HN -0.040 nan 8.310 nan 0.000 0.482 218 T N 0.952 115.575 114.554 0.115 0.000 2.954 218 T HA 0.165 4.521 4.350 0.011 0.000 0.252 218 T C 0.427 175.218 174.700 0.153 0.000 0.983 218 T CA 0.215 62.384 62.100 0.115 0.000 0.941 218 T CB -0.048 68.868 68.868 0.079 0.000 1.141 218 T HN 0.750 nan 8.240 nan 0.000 0.500 219 S N 2.256 118.038 115.700 0.136 0.000 2.481 219 S HA 0.161 4.637 4.470 0.011 0.000 0.282 219 S C 0.756 175.463 174.600 0.179 0.000 1.243 219 S CA -0.657 57.632 58.200 0.148 0.000 1.078 219 S CB 0.198 63.457 63.200 0.098 0.000 0.916 219 S HN 0.310 nan 8.310 nan 0.000 0.495 220 Y N 2.961 123.307 120.300 0.077 0.000 2.181 220 Y HA -0.113 4.442 4.550 0.007 0.000 0.288 220 Y C 2.352 178.243 175.900 -0.016 0.000 1.146 220 Y CA 2.055 60.148 58.100 -0.011 0.000 1.164 220 Y CB -0.261 38.072 38.460 -0.213 0.000 0.982 220 Y HN 0.766 nan 8.280 nan 0.000 0.515 221 E N 0.517 120.755 120.200 0.063 0.000 2.070 221 E HA -0.196 4.160 4.350 0.011 0.000 0.197 221 E C 2.013 178.579 176.600 -0.056 0.000 1.004 221 E CA 1.481 57.869 56.400 -0.020 0.000 0.805 221 E CB -0.494 29.231 29.700 0.041 0.000 0.744 221 E HN 0.479 nan 8.360 nan 0.000 0.451 222 A N 0.071 122.885 122.820 -0.009 0.000 2.251 222 A HA 0.048 4.374 4.320 0.011 0.000 0.209 222 A C 1.542 179.115 177.584 -0.019 0.000 1.187 222 A CA 0.296 52.328 52.037 -0.008 0.000 0.823 222 A CB -0.113 18.899 19.000 0.021 0.000 0.846 222 A HN 0.105 nan 8.150 nan 0.000 0.486 223 N N -0.428 118.242 118.700 -0.049 0.000 2.402 223 N HA -0.042 4.704 4.740 0.011 0.000 0.174 223 N C 1.815 177.252 175.510 -0.123 0.000 1.027 223 N CA 1.502 54.524 53.050 -0.047 0.000 0.891 223 N CB 0.094 38.591 38.487 0.016 0.000 1.016 223 N HN 0.414 nan 8.380 nan 0.000 0.439 224 V N -1.872 117.888 119.914 -0.256 0.000 2.407 224 V HA -0.003 4.124 4.120 0.011 0.000 0.245 224 V C 1.798 177.820 176.094 -0.120 0.000 1.041 224 V CA 1.539 63.693 62.300 -0.245 0.000 1.040 224 V CB -1.257 30.319 31.823 -0.412 0.000 0.671 224 V HN 0.033 nan 8.190 nan 0.000 0.455 225 T N 1.023 115.516 114.554 -0.102 0.000 2.946 225 T HA -0.025 4.331 4.350 0.011 0.000 0.271 225 T C 1.618 176.301 174.700 -0.029 0.000 1.104 225 T CA 1.780 63.850 62.100 -0.050 0.000 1.114 225 T CB -0.231 68.615 68.868 -0.036 0.000 0.867 225 T HN 0.327 nan 8.240 nan 0.000 0.513 226 L N 0.174 121.377 121.223 -0.033 0.000 2.379 226 L HA 0.141 4.487 4.340 0.011 0.000 0.190 226 L C 2.457 179.327 176.870 0.000 0.000 1.111 226 L CA 0.969 55.801 54.840 -0.013 0.000 0.820 226 L CB -0.731 41.322 42.059 -0.010 0.000 1.046 226 L HN 0.093 nan 8.230 nan 0.000 0.485 227 V N -0.470 119.443 119.914 -0.002 0.000 2.490 227 V HA -0.194 3.932 4.120 0.011 0.000 0.250 227 V C 2.529 178.689 176.094 0.110 0.000 1.061 227 V CA 1.099 63.421 62.300 0.037 0.000 1.064 227 V CB -0.385 31.461 31.823 0.039 0.000 0.670 227 V HN 0.206 nan 8.190 nan 0.000 0.461 228 V N -0.455 119.492 119.914 0.054 0.000 2.407 228 V HA -0.160 3.966 4.120 0.011 0.000 0.245 228 V C 2.589 178.713 176.094 0.050 0.000 1.041 228 V CA 2.021 64.356 62.300 0.058 0.000 1.040 228 V CB -0.220 31.611 31.823 0.014 0.000 0.671 228 V HN 0.532 nan 8.190 nan 0.000 0.455 229 S N 0.538 116.257 115.700 0.032 0.000 2.370 229 S HA -0.241 4.236 4.470 0.011 0.000 0.226 229 S C 2.198 176.826 174.600 0.046 0.000 1.033 229 S CA 2.182 60.399 58.200 0.028 0.000 1.011 229 S CB -0.479 62.731 63.200 0.016 0.000 0.852 229 S HN 0.882 nan 8.310 nan 0.000 0.457 230 T N 0.951 115.554 114.554 0.081 0.000 2.788 230 T HA -0.040 4.317 4.350 0.011 0.000 0.268 230 T C 1.756 176.509 174.700 0.088 0.000 1.044 230 T CA 1.150 63.327 62.100 0.128 0.000 1.139 230 T CB -0.589 68.378 68.868 0.165 0.000 0.867 230 T HN 0.237 nan 8.240 nan 0.000 0.454 231 L N 0.763 122.013 121.223 0.045 0.000 2.083 231 L HA 0.137 4.483 4.340 0.011 0.000 0.209 231 L C 2.304 179.061 176.870 -0.187 0.000 1.083 231 L CA 1.232 55.855 54.840 -0.361 0.000 0.752 231 L CB -0.748 41.237 42.059 -0.123 0.000 0.899 231 L HN 0.321 nan 8.230 nan 0.000 0.433 232 I N -0.387 120.156 120.570 -0.045 0.000 2.099 232 I HA -0.352 3.825 4.170 0.011 0.000 0.239 232 I C 2.569 178.686 176.117 -0.000 0.000 1.066 232 I CA 1.460 62.754 61.300 -0.010 0.000 1.324 232 I CB -0.552 37.451 38.000 0.006 0.000 1.037 232 I HN 0.379 nan 8.210 nan 0.000 0.401 233 A N -0.412 122.426 122.820 0.030 0.000 2.032 233 A HA -0.346 3.980 4.320 0.011 0.000 0.221 233 A C 2.074 179.772 177.584 0.190 0.000 1.165 233 A CA 2.321 54.420 52.037 0.104 0.000 0.645 233 A CB -1.102 17.981 19.000 0.139 0.000 0.807 233 A HN 0.619 nan 8.150 nan 0.000 0.453 234 H N -0.302 118.718 119.070 -0.084 0.000 2.389 234 H HA 0.034 4.597 4.556 0.011 0.000 0.299 234 H C 1.696 176.950 175.328 -0.124 0.000 1.081 234 H CA 1.764 57.696 56.048 -0.194 0.000 1.345 234 H CB -0.192 29.193 29.762 -0.628 0.000 1.393 234 H HN 0.471 nan 8.280 nan 0.000 0.520 235 I N 0.079 120.606 120.570 -0.073 0.000 2.226 235 I HA -0.241 3.935 4.170 0.011 0.000 0.245 235 I C 2.652 178.734 176.117 -0.059 0.000 1.100 235 I CA 0.984 62.276 61.300 -0.013 0.000 1.374 235 I CB -0.528 37.503 38.000 0.052 0.000 1.057 235 I HN 0.378 nan 8.210 nan 0.000 0.413 236 A N 0.502 123.281 122.820 -0.068 0.000 2.032 236 A HA -0.200 4.126 4.320 0.011 0.000 0.221 236 A C 1.988 179.366 177.584 -0.343 0.000 1.165 236 A CA 1.756 53.682 52.037 -0.185 0.000 0.645 236 A CB -0.746 18.131 19.000 -0.206 0.000 0.807 236 A HN 0.396 nan 8.150 nan 0.000 0.453 237 F N -1.177 118.646 119.950 -0.211 0.000 2.383 237 F HA 0.081 4.614 4.527 0.010 0.000 0.287 237 F C 2.067 177.715 175.800 -0.253 0.000 1.069 237 F CA 0.821 58.679 58.000 -0.237 0.000 1.402 237 F CB -0.534 38.298 39.000 -0.280 0.000 1.116 237 F HN 0.283 nan 8.300 nan 0.000 0.549 238 N N 1.114 119.718 118.700 -0.162 0.000 2.094 238 N HA -0.220 4.527 4.740 0.011 0.000 0.191 238 N C 1.770 177.251 175.510 -0.048 0.000 1.023 238 N CA 1.705 54.695 53.050 -0.099 0.000 0.857 238 N CB -0.297 38.198 38.487 0.013 0.000 1.013 238 N HN 0.259 nan 8.380 nan 0.000 0.426 239 I N -0.457 120.074 120.570 -0.065 0.000 2.353 239 I HA -0.160 4.016 4.170 0.011 0.000 0.248 239 I C 1.950 178.005 176.117 -0.103 0.000 1.119 239 I CA 0.357 61.614 61.300 -0.072 0.000 1.417 239 I CB -0.060 37.898 38.000 -0.070 0.000 1.078 239 I HN 0.278 nan 8.210 nan 0.000 0.421 240 L N 0.013 121.151 121.223 -0.141 0.000 2.083 240 L HA -0.155 4.191 4.340 0.011 0.000 0.209 240 L C 2.229 179.026 176.870 -0.121 0.000 1.083 240 L CA 1.707 56.452 54.840 -0.159 0.000 0.752 240 L CB -0.221 41.692 42.059 -0.244 0.000 0.899 240 L HN -0.046 nan 8.230 nan 0.000 0.433 241 V N -0.641 119.218 119.914 -0.091 0.000 2.535 241 V HA -0.188 3.939 4.120 0.011 0.000 0.246 241 V C 2.448 178.464 176.094 -0.130 0.000 1.045 241 V CA 1.609 63.860 62.300 -0.081 0.000 1.058 241 V CB -0.315 31.498 31.823 -0.017 0.000 0.689 241 V HN 0.554 nan 8.190 nan 0.000 0.461 242 E N -0.423 119.711 120.200 -0.110 0.000 2.265 242 E HA -0.209 4.147 4.350 0.011 0.000 0.196 242 E C 2.159 178.673 176.600 -0.144 0.000 0.996 242 E CA 1.501 57.825 56.400 -0.126 0.000 0.832 242 E CB 0.038 29.690 29.700 -0.079 0.000 0.756 242 E HN 0.529 nan 8.360 nan 0.000 0.491 243 T N 0.516 114.996 114.554 -0.124 0.000 2.851 243 T HA -0.011 4.346 4.350 0.011 0.000 0.262 243 T C 1.111 175.740 174.700 -0.119 0.000 1.043 243 T CA 0.631 62.665 62.100 -0.110 0.000 1.140 243 T CB -0.039 68.774 68.868 -0.093 0.000 0.872 243 T HN 0.130 nan 8.240 nan 0.000 0.446 244 N N 1.719 120.344 118.700 -0.126 0.000 2.623 244 N HA 0.222 4.969 4.740 0.011 0.000 0.263 244 N C -1.204 174.188 175.510 -0.197 0.000 1.218 244 N CA 0.104 53.092 53.050 -0.105 0.000 0.949 244 N CB 0.321 38.782 38.487 -0.044 0.000 1.270 244 N HN 0.177 nan 8.380 nan 0.000 0.507 245 L N 1.082 122.133 121.223 -0.286 0.000 2.705 245 L HA 0.354 4.700 4.340 0.011 0.000 0.260 245 L C -2.384 174.233 176.870 -0.421 0.000 0.921 245 L CA -1.518 53.015 54.840 -0.512 0.000 0.948 245 L CB 2.329 44.001 42.059 -0.645 0.000 1.427 245 L HN -0.017 nan 8.230 nan 0.000 0.432 246 P HA 0.208 nan 4.420 nan 0.000 0.275 246 P C -0.907 176.238 177.300 -0.258 0.000 1.266 246 P CA -0.523 62.414 63.100 -0.271 0.000 0.793 246 P CB 0.610 32.207 31.700 -0.171 0.000 1.074 247 K N 1.094 121.400 120.400 -0.157 0.000 2.155 247 K HA 0.129 4.456 4.320 0.011 0.000 0.240 247 K C 0.387 176.895 176.600 -0.154 0.000 1.193 247 K CA 0.130 56.328 56.287 -0.148 0.000 1.104 247 K CB -1.360 31.084 32.500 -0.093 0.000 1.558 247 K HN 0.527 nan 8.250 nan 0.000 0.313 248 T N -0.333 114.057 114.554 -0.273 0.000 2.934 248 T HA 0.072 4.428 4.350 0.011 0.000 0.306 248 T C -1.018 173.489 174.700 -0.322 0.000 1.042 248 T CA -0.900 60.927 62.100 -0.455 0.000 1.145 248 T CB 0.676 68.897 68.868 -1.080 0.000 0.982 248 T HN 0.252 nan 8.240 nan 0.000 0.544 249 P HA 0.142 nan 4.420 nan 0.000 0.255 249 P C -0.225 177.124 177.300 0.081 0.000 1.248 249 P CA 0.123 63.232 63.100 0.014 0.000 0.807 249 P CB -0.171 31.600 31.700 0.119 0.000 1.150 250 Y N -1.859 118.461 120.300 0.035 0.000 2.772 250 Y HA 0.787 5.343 4.550 0.011 0.000 0.324 250 Y C -0.037 175.894 175.900 0.051 0.000 1.169 250 Y CA -2.310 55.813 58.100 0.037 0.000 1.198 250 Y CB 0.043 38.523 38.460 0.033 0.000 1.402 250 Y HN -0.349 nan 8.280 nan 0.000 0.577 251 M N 2.161 121.922 119.600 0.269 0.000 2.205 251 M HA 0.426 4.913 4.480 0.011 0.000 0.344 251 M C -0.874 175.620 176.300 0.325 0.000 1.085 251 M CA -0.394 55.027 55.300 0.202 0.000 1.001 251 M CB 1.248 33.992 32.600 0.240 0.000 1.626 251 M HN 0.829 nan 8.290 nan 0.000 0.442 252 T N 2.987 117.694 114.554 0.254 0.000 2.860 252 T HA 0.098 4.455 4.350 0.011 0.000 0.299 252 T C 0.608 175.720 174.700 0.686 0.000 1.045 252 T CA -0.292 62.045 62.100 0.395 0.000 1.071 252 T CB 0.382 69.400 68.868 0.251 0.000 0.985 252 T HN 0.692 nan 8.240 nan 0.000 0.537 253 Y N 2.050 122.789 120.300 0.731 0.000 2.133 253 Y HA -0.124 4.432 4.550 0.011 0.000 0.287 253 Y C 2.651 178.848 175.900 0.495 0.000 1.134 253 Y CA 2.165 60.806 58.100 0.901 0.000 1.133 253 Y CB -1.110 37.920 38.460 0.950 0.000 0.987 253 Y HN 0.767 nan 8.280 nan 0.000 0.502 254 T N -1.553 113.262 114.554 0.435 0.000 2.962 254 T HA -0.018 4.338 4.350 0.011 0.000 0.270 254 T C 2.029 176.826 174.700 0.163 0.000 1.088 254 T CA 0.931 63.170 62.100 0.232 0.000 1.127 254 T CB -0.836 68.286 68.868 0.424 0.000 0.883 254 T HN 0.483 nan 8.240 nan 0.000 0.493 255 G N 0.880 109.804 108.800 0.207 0.000 2.494 255 G HA2 0.250 4.217 3.960 0.011 0.000 0.216 255 G HA3 0.250 4.217 3.960 0.011 0.000 0.216 255 G C 1.662 176.676 174.900 0.190 0.000 1.140 255 G CA 0.502 45.702 45.100 0.167 0.000 0.801 255 G HN 0.598 nan 8.290 nan 0.000 0.536 256 A N 1.817 124.732 122.820 0.158 0.000 1.824 256 A HA 0.002 4.328 4.320 0.011 0.000 0.215 256 A C 2.410 180.047 177.584 0.088 0.000 1.209 256 A CA 1.605 53.698 52.037 0.093 0.000 0.614 256 A CB -0.696 18.258 19.000 -0.077 0.000 0.852 256 A HN 0.697 nan 8.150 nan 0.000 0.447 257 I N -1.939 118.568 120.570 -0.104 0.000 2.264 257 I HA -0.186 3.990 4.170 0.011 0.000 0.248 257 I C 2.212 178.369 176.117 0.066 0.000 1.111 257 I CA 1.985 63.224 61.300 -0.103 0.000 1.382 257 I CB -0.246 37.595 38.000 -0.265 0.000 1.060 257 I HN 0.341 nan 8.210 nan 0.000 0.418 258 I N -0.044 120.602 120.570 0.126 0.000 2.567 258 I HA -0.250 3.926 4.170 0.011 0.000 0.257 258 I C 2.153 178.507 176.117 0.396 0.000 1.184 258 I CA 1.356 62.782 61.300 0.211 0.000 1.451 258 I CB -0.021 38.065 38.000 0.142 0.000 1.089 258 I HN 0.416 nan 8.210 nan 0.000 0.441 259 F N -0.047 120.049 119.950 0.244 0.000 2.383 259 F HA -0.028 4.506 4.527 0.012 0.000 0.287 259 F C 2.232 178.198 175.800 0.277 0.000 1.069 259 F CA 0.726 58.932 58.000 0.344 0.000 1.402 259 F CB -0.140 38.979 39.000 0.198 0.000 1.116 259 F HN -0.123 nan 8.300 nan 0.000 0.549 260 M N 0.487 120.276 119.600 0.315 0.000 2.144 260 M HA -0.233 4.254 4.480 0.011 0.000 0.260 260 M C 1.937 178.324 176.300 0.144 0.000 1.067 260 M CA 1.702 57.120 55.300 0.197 0.000 1.095 260 M CB -0.444 32.214 32.600 0.096 0.000 1.365 260 M HN 0.220 nan 8.290 nan 0.000 0.406 261 I N -0.238 120.377 120.570 0.076 0.000 2.208 261 I HA -0.311 3.866 4.170 0.011 0.000 0.245 261 I C 2.169 178.275 176.117 -0.019 0.000 1.097 261 I CA 1.595 62.881 61.300 -0.024 0.000 1.363 261 I CB -1.727 36.142 38.000 -0.217 0.000 1.051 261 I HN 0.292 nan 8.210 nan 0.000 0.413 262 Y N 0.493 120.710 120.300 -0.138 0.000 2.241 262 Y HA -0.255 4.301 4.550 0.010 0.000 0.286 262 Y C 2.371 178.259 175.900 -0.020 0.000 1.166 262 Y CA 1.129 59.122 58.100 -0.179 0.000 1.203 262 Y CB -0.384 37.879 38.460 -0.329 0.000 0.977 262 Y HN 0.086 nan 8.280 nan 0.000 0.529 263 L N -1.915 119.400 121.223 0.153 0.000 2.044 263 L HA -0.170 4.177 4.340 0.011 0.000 0.205 263 L C 1.923 178.949 176.870 0.260 0.000 1.075 263 L CA 1.504 56.465 54.840 0.203 0.000 0.747 263 L CB -1.684 40.481 42.059 0.177 0.000 0.903 263 L HN 0.128 nan 8.230 nan 0.000 0.435 264 F N -1.867 118.119 119.950 0.059 0.000 2.664 264 F HA -0.186 4.347 4.527 0.011 0.000 0.297 264 F C 1.874 177.641 175.800 -0.054 0.000 1.164 264 F CA 0.718 58.690 58.000 -0.047 0.000 1.472 264 F CB -0.740 38.251 39.000 -0.015 0.000 1.108 264 F HN 0.101 nan 8.300 nan 0.000 0.596 265 Y N -3.476 116.905 120.300 0.136 0.000 2.498 265 Y HA 0.039 4.596 4.550 0.010 0.000 0.259 265 Y C 1.976 177.997 175.900 0.203 0.000 1.086 265 Y CA -0.014 58.151 58.100 0.108 0.000 1.287 265 Y CB -0.264 38.199 38.460 0.004 0.000 1.146 265 Y HN 0.003 nan 8.280 nan 0.000 0.523 266 F N 0.052 120.124 119.950 0.204 0.000 2.179 266 F HA -0.086 4.448 4.527 0.012 0.000 0.292 266 F C 2.325 178.213 175.800 0.147 0.000 1.089 266 F CA 1.334 59.422 58.000 0.147 0.000 1.295 266 F CB -0.626 38.431 39.000 0.094 0.000 1.041 266 F HN -0.123 nan 8.300 nan 0.000 0.487 267 V N -0.823 119.168 119.914 0.129 0.000 2.667 267 V HA -0.010 4.116 4.120 0.011 0.000 0.252 267 V C 2.316 178.627 176.094 0.362 0.000 1.065 267 V CA 1.388 63.757 62.300 0.114 0.000 1.083 267 V CB -1.807 30.043 31.823 0.046 0.000 0.692 267 V HN 0.296 nan 8.190 nan 0.000 0.468 268 A N 0.405 123.496 122.820 0.452 0.000 1.877 268 A HA -0.097 4.229 4.320 0.011 0.000 0.216 268 A C 2.390 180.170 177.584 0.327 0.000 1.186 268 A CA 2.202 54.624 52.037 0.642 0.000 0.620 268 A CB -0.955 18.308 19.000 0.438 0.000 0.822 268 A HN 0.449 nan 8.150 nan 0.000 0.443 269 V N 0.193 120.212 119.914 0.175 0.000 2.809 269 V HA -0.161 3.965 4.120 0.011 0.000 0.256 269 V C 2.326 178.433 176.094 0.021 0.000 1.080 269 V CA 1.183 63.533 62.300 0.083 0.000 1.102 269 V CB -0.469 31.387 31.823 0.056 0.000 0.705 269 V HN 0.484 nan 8.190 nan 0.000 0.475 270 I N -0.113 120.426 120.570 -0.050 0.000 2.163 270 I HA -0.154 4.022 4.170 0.011 0.000 0.240 270 I C 2.548 178.688 176.117 0.038 0.000 1.081 270 I CA 1.507 62.761 61.300 -0.076 0.000 1.353 270 I CB -1.034 36.887 38.000 -0.132 0.000 1.054 270 I HN 0.422 nan 8.210 nan 0.000 0.407 271 E N 1.220 121.479 120.200 0.098 0.000 2.013 271 E HA -0.217 4.139 4.350 0.011 0.000 0.202 271 E C 2.258 178.930 176.600 0.120 0.000 1.018 271 E CA 2.868 59.307 56.400 0.064 0.000 0.834 271 E CB -0.392 29.308 29.700 -0.001 0.000 0.770 271 E HN 0.301 nan 8.360 nan 0.000 0.459 272 V N -0.225 119.809 119.914 0.200 0.000 2.363 272 V HA -0.290 3.837 4.120 0.011 0.000 0.254 272 V C 2.371 178.650 176.094 0.309 0.000 1.074 272 V CA 2.690 65.134 62.300 0.239 0.000 1.069 272 V CB -1.624 30.319 31.823 0.200 0.000 0.659 272 V HN 0.171 nan 8.190 nan 0.000 0.455 273 T N -0.205 114.508 114.554 0.265 0.000 2.737 273 T HA -0.080 4.276 4.350 0.011 0.000 0.265 273 T C 1.958 176.734 174.700 0.125 0.000 1.038 273 T CA 1.773 64.019 62.100 0.244 0.000 1.144 273 T CB -0.222 68.737 68.868 0.151 0.000 0.866 273 T HN 0.344 nan 8.240 nan 0.000 0.434 274 V N 1.775 121.748 119.914 0.099 0.000 2.548 274 V HA -0.075 4.051 4.120 0.011 0.000 0.249 274 V C 2.483 178.620 176.094 0.072 0.000 1.055 274 V CA 1.311 63.660 62.300 0.081 0.000 1.065 274 V CB -0.477 31.369 31.823 0.038 0.000 0.681 274 V HN 0.512 nan 8.190 nan 0.000 0.462 275 Q N -1.081 118.763 119.800 0.073 0.000 2.591 275 Q HA -0.233 4.114 4.340 0.011 0.000 0.219 275 Q C 1.498 177.552 176.000 0.089 0.000 0.981 275 Q CA 1.664 57.500 55.803 0.056 0.000 0.945 275 Q CB -0.020 28.745 28.738 0.045 0.000 0.985 275 Q HN 0.879 nan 8.270 nan 0.000 0.542 276 H N -1.938 117.107 119.070 -0.042 0.000 2.067 276 H HA 0.013 4.574 4.556 0.007 0.000 0.220 276 H C 0.738 176.022 175.328 -0.073 0.000 0.883 276 H CA 0.104 56.088 56.048 -0.107 0.000 1.042 276 H CB -0.240 29.343 29.762 -0.299 0.000 1.305 276 H HN 0.213 nan 8.280 nan 0.000 0.430 277 Y N 0.403 120.692 120.300 -0.018 0.000 2.736 277 Y HA -0.027 4.529 4.550 0.009 0.000 0.298 277 Y C 0.821 176.674 175.900 -0.078 0.000 1.156 277 Y CA 0.860 58.924 58.100 -0.060 0.000 1.384 277 Y CB 0.166 38.611 38.460 -0.024 0.000 0.976 277 Y HN 0.325 nan 8.280 nan 0.000 0.556 278 L N -0.589 120.565 121.223 -0.114 0.000 3.259 278 L HA 0.260 4.606 4.340 0.011 0.000 0.292 278 L C 0.972 177.751 176.870 -0.151 0.000 1.219 278 L CA 0.188 54.944 54.840 -0.141 0.000 1.035 278 L CB 0.253 42.281 42.059 -0.053 0.000 1.424 278 L HN -0.058 nan 8.230 nan 0.000 0.603 279 K N -1.483 118.803 120.400 -0.191 0.000 2.477 279 K HA 0.179 4.506 4.320 0.011 0.000 0.208 279 K C 1.184 177.633 176.600 -0.252 0.000 1.117 279 K CA 0.901 57.075 56.287 -0.188 0.000 1.039 279 K CB 0.917 33.329 32.500 -0.146 0.000 0.937 279 K HN 0.197 nan 8.250 nan 0.000 0.570 280 V N -1.518 118.200 119.914 -0.326 0.000 3.263 280 V HA 0.225 4.351 4.120 0.011 0.000 0.248 280 V C 0.290 176.223 176.094 -0.269 0.000 1.145 280 V CA -0.113 62.008 62.300 -0.299 0.000 1.107 280 V CB 0.148 31.773 31.823 -0.330 0.000 0.797 280 V HN -0.008 nan 8.190 nan 0.000 0.467 281 E N 2.085 122.082 120.200 -0.339 0.000 2.299 281 E HA 0.226 4.582 4.350 0.011 0.000 0.272 281 E C 0.057 176.534 176.600 -0.205 0.000 1.043 281 E CA 0.134 56.350 56.400 -0.307 0.000 0.895 281 E CB 1.352 30.820 29.700 -0.386 0.000 1.011 281 E HN 0.349 nan 8.360 nan 0.000 0.432 282 S N 3.186 118.793 115.700 -0.156 0.000 4.053 282 S HA -0.051 4.426 4.470 0.011 0.000 0.184 282 S C 0.692 175.230 174.600 -0.105 0.000 1.324 282 S CA 0.353 58.482 58.200 -0.119 0.000 0.956 282 S CB -0.359 62.785 63.200 -0.093 0.000 1.503 282 S HN 0.375 nan 8.310 nan 0.000 0.440 283 Q N 0.986 120.717 119.800 -0.115 0.000 2.215 283 Q HA 0.219 4.565 4.340 0.011 0.000 0.337 283 Q C -2.232 173.713 176.000 -0.091 0.000 0.887 283 Q CA -1.569 54.176 55.803 -0.097 0.000 1.134 283 Q CB 0.475 29.151 28.738 -0.103 0.000 1.303 283 Q HN 0.227 nan 8.270 nan 0.000 0.421 284 P HA -0.108 nan 4.420 nan 0.000 0.229 284 P C 0.920 178.177 177.300 -0.071 0.000 1.150 284 P CA 1.121 64.174 63.100 -0.078 0.000 0.765 284 P CB 0.153 31.812 31.700 -0.069 0.000 0.783 285 A N 0.204 122.984 122.820 -0.067 0.000 1.881 285 A HA -0.303 4.023 4.320 0.011 0.000 0.219 285 A C 2.389 179.931 177.584 -0.070 0.000 1.215 285 A CA 2.323 54.322 52.037 -0.063 0.000 0.648 285 A CB -1.109 17.856 19.000 -0.058 0.000 0.832 285 A HN 0.054 nan 8.150 nan 0.000 0.455 286 R N -0.768 119.689 120.500 -0.072 0.000 2.062 286 R HA 0.127 4.473 4.340 0.011 0.000 0.229 286 R C 2.415 178.663 176.300 -0.087 0.000 1.128 286 R CA 1.588 57.642 56.100 -0.076 0.000 0.960 286 R CB -0.947 29.311 30.300 -0.070 0.000 0.855 286 R HN 0.483 nan 8.270 nan 0.000 0.432 287 A N 0.556 123.326 122.820 -0.083 0.000 1.848 287 A HA -0.210 4.116 4.320 0.011 0.000 0.217 287 A C 2.144 179.666 177.584 -0.104 0.000 1.220 287 A CA 2.287 54.274 52.037 -0.083 0.000 0.645 287 A CB -1.469 17.489 19.000 -0.069 0.000 0.842 287 A HN 0.445 nan 8.150 nan 0.000 0.451 288 A N -1.269 121.493 122.820 -0.096 0.000 2.264 288 A HA 0.179 4.505 4.320 0.011 0.000 0.207 288 A C 2.074 179.576 177.584 -0.137 0.000 1.196 288 A CA 1.585 53.553 52.037 -0.115 0.000 0.778 288 A CB -0.626 18.321 19.000 -0.088 0.000 0.779 288 A HN 0.528 nan 8.150 nan 0.000 0.483 289 S N -0.719 114.902 115.700 -0.131 0.000 2.387 289 S HA 0.058 4.535 4.470 0.011 0.000 0.221 289 S C 1.826 176.316 174.600 -0.183 0.000 1.041 289 S CA 0.639 58.755 58.200 -0.140 0.000 0.959 289 S CB -0.293 62.841 63.200 -0.109 0.000 0.843 289 S HN 0.530 nan 8.310 nan 0.000 0.488 290 I N 1.431 121.890 120.570 -0.184 0.000 2.090 290 I HA -0.203 3.973 4.170 0.011 0.000 0.236 290 I C 2.471 178.373 176.117 -0.358 0.000 1.064 290 I CA 1.669 62.826 61.300 -0.239 0.000 1.324 290 I CB -0.911 36.971 38.000 -0.195 0.000 1.044 290 I HN 0.324 nan 8.210 nan 0.000 0.399 291 T N 0.517 114.874 114.554 -0.329 0.000 2.649 291 T HA -0.279 4.078 4.350 0.011 0.000 0.268 291 T C 2.072 176.447 174.700 -0.542 0.000 1.036 291 T CA 1.347 63.195 62.100 -0.419 0.000 1.157 291 T CB -0.360 68.363 68.868 -0.241 0.000 0.861 291 T HN 0.181 nan 8.240 nan 0.000 0.445 292 R N 1.036 121.291 120.500 -0.410 0.000 2.091 292 R HA 0.024 4.371 4.340 0.011 0.000 0.238 292 R C 2.621 178.661 176.300 -0.432 0.000 1.136 292 R CA 1.746 57.601 56.100 -0.408 0.000 0.959 292 R CB -1.062 29.079 30.300 -0.265 0.000 0.856 292 R HN 0.492 nan 8.270 nan 0.000 0.437 293 A N -0.135 122.446 122.820 -0.400 0.000 1.855 293 A HA -0.104 4.222 4.320 0.011 0.000 0.215 293 A C 2.342 179.622 177.584 -0.507 0.000 1.191 293 A CA 1.763 53.582 52.037 -0.364 0.000 0.613 293 A CB -0.745 18.082 19.000 -0.288 0.000 0.829 293 A HN 0.354 nan 8.150 nan 0.000 0.442 294 S N 0.040 115.272 115.700 -0.780 0.000 2.393 294 S HA -0.286 4.190 4.470 0.011 0.000 0.234 294 S C 1.871 175.860 174.600 -1.017 0.000 1.064 294 S CA 1.883 59.312 58.200 -1.285 0.000 1.088 294 S CB -0.492 61.319 63.200 -2.316 0.000 0.939 294 S HN 0.619 nan 8.310 nan 0.000 0.448 295 R N -0.043 119.939 120.500 -0.863 0.000 2.332 295 R HA -0.059 4.287 4.340 0.011 0.000 0.239 295 R C 1.336 177.520 176.300 -0.193 0.000 1.160 295 R CA 0.889 56.676 56.100 -0.521 0.000 1.020 295 R CB -0.226 29.525 30.300 -0.916 0.000 0.859 295 R HN 0.380 nan 8.270 nan 0.000 0.478 296 I N -1.400 119.025 120.570 -0.241 0.000 3.570 296 I HA 0.095 4.271 4.170 0.011 0.000 0.270 296 I C 2.251 178.327 176.117 -0.068 0.000 1.162 296 I CA 0.634 61.867 61.300 -0.111 0.000 1.413 296 I CB -1.274 36.669 38.000 -0.095 0.000 1.437 296 I HN 0.010 nan 8.210 nan 0.000 0.457 297 A N 1.395 124.159 122.820 -0.094 0.000 1.903 297 A HA -0.254 4.072 4.320 0.011 0.000 0.219 297 A C 2.306 180.021 177.584 0.217 0.000 1.191 297 A CA 1.848 53.907 52.037 0.037 0.000 0.638 297 A CB -1.221 17.784 19.000 0.008 0.000 0.823 297 A HN 0.339 nan 8.150 nan 0.000 0.451 298 F N -0.017 119.830 119.950 -0.171 0.000 1.997 298 F HA -0.139 4.395 4.527 0.011 0.000 0.296 298 F C -0.083 175.670 175.800 -0.079 0.000 1.160 298 F CA 1.477 59.387 58.000 -0.151 0.000 1.176 298 F CB -1.292 37.522 39.000 -0.311 0.000 0.964 298 F HN 0.172 nan 8.300 nan 0.000 0.484 299 P HA -0.142 nan 4.420 nan 0.000 0.218 299 P C 1.535 178.990 177.300 0.258 0.000 1.146 299 P CA 1.138 64.254 63.100 0.027 0.000 0.813 299 P CB -0.027 31.619 31.700 -0.090 0.000 0.778 300 V N -0.573 119.451 119.914 0.183 0.000 2.231 300 V HA -0.188 3.939 4.120 0.011 0.000 0.240 300 V C 2.422 178.665 176.094 0.250 0.000 1.039 300 V CA 1.670 64.077 62.300 0.178 0.000 0.998 300 V CB -1.330 30.555 31.823 0.103 0.000 0.639 300 V HN -0.099 nan 8.190 nan 0.000 0.451 301 V N -0.106 119.969 119.914 0.268 0.000 2.363 301 V HA -0.359 3.767 4.120 0.011 0.000 0.254 301 V C 2.102 178.483 176.094 0.479 0.000 1.074 301 V CA 2.746 65.232 62.300 0.311 0.000 1.069 301 V CB -0.870 31.107 31.823 0.257 0.000 0.659 301 V HN 0.552 nan 8.190 nan 0.000 0.455 302 F N 0.413 120.659 119.950 0.492 0.000 2.000 302 F HA -0.182 4.352 4.527 0.012 0.000 0.295 302 F C 2.210 178.064 175.800 0.089 0.000 1.159 302 F CA 2.173 60.285 58.000 0.186 0.000 1.171 302 F CB -0.566 38.573 39.000 0.231 0.000 0.971 302 F HN 0.097 nan 8.300 nan 0.000 0.479 303 L N -0.150 121.244 121.223 0.284 0.000 2.263 303 L HA -0.188 4.158 4.340 0.011 0.000 0.216 303 L C 1.988 178.862 176.870 0.007 0.000 1.111 303 L CA 1.245 56.151 54.840 0.109 0.000 0.773 303 L CB -0.447 41.749 42.059 0.228 0.000 0.906 303 L HN 0.410 nan 8.230 nan 0.000 0.439 304 L N -0.026 121.230 121.223 0.055 0.000 2.049 304 L HA 0.013 4.360 4.340 0.011 0.000 0.203 304 L C 2.640 179.505 176.870 -0.009 0.000 1.074 304 L CA 1.725 56.586 54.840 0.035 0.000 0.749 304 L CB -0.549 41.556 42.059 0.078 0.000 0.907 304 L HN 0.257 nan 8.230 nan 0.000 0.439 305 A N -1.011 121.801 122.820 -0.012 0.000 2.121 305 A HA -0.180 4.146 4.320 0.011 0.000 0.218 305 A C 1.934 179.419 177.584 -0.165 0.000 1.154 305 A CA 1.821 53.833 52.037 -0.043 0.000 0.679 305 A CB -0.766 18.262 19.000 0.047 0.000 0.795 305 A HN 0.573 nan 8.150 nan 0.000 0.458 306 N N -0.664 117.867 118.700 -0.283 0.000 2.333 306 N HA 0.105 4.851 4.740 0.011 0.000 0.178 306 N C 1.416 176.852 175.510 -0.123 0.000 1.018 306 N CA 0.727 53.600 53.050 -0.294 0.000 0.882 306 N CB -0.172 38.054 38.487 -0.436 0.000 0.984 306 N HN 0.479 nan 8.380 nan 0.000 0.434 307 I N 0.365 120.890 120.570 -0.075 0.000 2.252 307 I HA -0.187 3.990 4.170 0.011 0.000 0.245 307 I C 1.444 177.587 176.117 0.043 0.000 1.102 307 I CA 0.562 61.855 61.300 -0.012 0.000 1.385 307 I CB -0.077 37.913 38.000 -0.016 0.000 1.064 307 I HN 0.128 nan 8.210 nan 0.000 0.414 308 I N 0.017 120.597 120.570 0.017 0.000 2.127 308 I HA -0.279 3.898 4.170 0.011 0.000 0.241 308 I C 2.487 178.667 176.117 0.103 0.000 1.075 308 I CA 1.695 63.032 61.300 0.061 0.000 1.334 308 I CB -1.234 36.784 38.000 0.030 0.000 1.040 308 I HN 0.214 nan 8.210 nan 0.000 0.405 309 L N 1.026 122.252 121.223 0.005 0.000 2.005 309 L HA -0.064 4.283 4.340 0.011 0.000 0.207 309 L C 2.639 179.508 176.870 -0.001 0.000 1.072 309 L CA 2.135 56.935 54.840 -0.067 0.000 0.744 309 L CB -1.006 40.947 42.059 -0.176 0.000 0.895 309 L HN 0.212 nan 8.230 nan 0.000 0.433 310 A N -0.988 121.870 122.820 0.062 0.000 1.892 310 A HA -0.324 4.003 4.320 0.011 0.000 0.218 310 A C 2.317 179.969 177.584 0.114 0.000 1.188 310 A CA 2.139 54.230 52.037 0.091 0.000 0.631 310 A CB -1.267 17.692 19.000 -0.069 0.000 0.822 310 A HN 0.526 nan 8.150 nan 0.000 0.447 311 F N 0.070 120.039 119.950 0.032 0.000 2.095 311 F HA -0.169 4.364 4.527 0.011 0.000 0.298 311 F C 1.791 177.712 175.800 0.202 0.000 1.104 311 F CA 1.773 59.829 58.000 0.093 0.000 1.232 311 F CB -0.356 38.677 39.000 0.055 0.000 0.987 311 F HN 0.182 nan 8.300 nan 0.000 0.475 312 L N -0.545 120.789 121.223 0.186 0.000 2.189 312 L HA -0.231 4.116 4.340 0.011 0.000 0.214 312 L C 1.824 178.931 176.870 0.395 0.000 1.097 312 L CA 1.728 56.673 54.840 0.174 0.000 0.764 312 L CB -1.081 41.085 42.059 0.177 0.000 0.900 312 L HN 0.155 nan 8.230 nan 0.000 0.436 313 F N -2.413 117.659 119.950 0.204 0.000 2.298 313 F HA 0.073 4.606 4.527 0.011 0.000 0.282 313 F C 2.150 178.064 175.800 0.189 0.000 1.045 313 F CA 0.513 58.679 58.000 0.277 0.000 1.280 313 F CB -1.163 38.138 39.000 0.503 0.000 1.114 313 F HN -0.071 nan 8.300 nan 0.000 0.546 314 F N 0.288 120.272 119.950 0.056 0.000 2.179 314 F HA 0.168 4.702 4.527 0.011 0.000 0.292 314 F C 2.663 178.383 175.800 -0.133 0.000 1.089 314 F CA 0.939 58.890 58.000 -0.081 0.000 1.295 314 F CB -1.674 37.235 39.000 -0.152 0.000 1.041 314 F HN -0.029 nan 8.300 nan 0.000 0.487 315 G N -1.372 107.415 108.800 -0.022 0.000 2.559 315 G HA2 -0.110 3.857 3.960 0.011 0.000 0.216 315 G HA3 -0.110 3.857 3.960 0.011 0.000 0.216 315 G C 0.197 174.912 174.900 -0.309 0.000 1.126 315 G CA 0.401 45.365 45.100 -0.227 0.000 0.778 315 G HN 0.238 nan 8.290 nan 0.000 0.543 316 F N 0.000 119.704 119.950 -0.411 0.000 2.286 316 F HA 0.000 4.533 4.527 0.011 0.000 0.279 316 F CA 0.000 57.845 58.000 -0.258 0.000 1.383 316 F CB 0.000 38.837 39.000 -0.271 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574