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 1no6_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.660 176.600 0.100 0.000 1.382 2 E CA 0.000 56.437 56.400 0.062 0.000 0.976 2 E CB 0.000 29.733 29.700 0.054 0.000 0.812 3 M N 1.957 121.627 119.600 0.117 0.000 2.325 3 M HA 0.184 4.663 4.480 -0.002 0.000 0.265 3 M C 1.648 178.100 176.300 0.252 0.000 1.094 3 M CA 1.062 56.491 55.300 0.214 0.000 1.161 3 M CB -0.186 32.515 32.600 0.170 0.000 1.358 3 M HN 0.308 nan 8.290 nan 0.000 0.446 4 E N 1.662 121.955 120.200 0.156 0.000 2.136 4 E HA -0.273 4.076 4.350 -0.002 0.000 0.202 4 E C 1.847 178.561 176.600 0.190 0.000 1.019 4 E CA 2.240 58.721 56.400 0.135 0.000 0.819 4 E CB -0.103 29.640 29.700 0.072 0.000 0.739 4 E HN 0.528 nan 8.360 nan 0.000 0.458 5 K N 0.420 120.911 120.400 0.151 0.000 2.021 5 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 5 K C 2.098 178.777 176.600 0.131 0.000 1.047 5 K CA 1.514 57.876 56.287 0.125 0.000 0.943 5 K CB -0.402 32.145 32.500 0.078 0.000 0.725 5 K HN 0.253 nan 8.250 nan 0.000 0.439 6 E N -0.598 119.680 120.200 0.130 0.000 2.169 6 E HA -0.278 4.070 4.350 -0.002 0.000 0.202 6 E C 1.782 178.399 176.600 0.027 0.000 1.016 6 E CA 1.432 57.879 56.400 0.079 0.000 0.817 6 E CB -0.236 29.553 29.700 0.149 0.000 0.736 6 E HN 0.294 nan 8.360 nan 0.000 0.462 7 F N 1.758 121.721 119.950 0.022 0.000 2.025 7 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 7 F C 2.120 177.897 175.800 -0.039 0.000 1.132 7 F CA 2.319 60.327 58.000 0.013 0.000 1.191 7 F CB -0.296 38.816 39.000 0.186 0.000 0.963 7 F HN 0.031 nan 8.300 nan 0.000 0.481 8 E N -0.369 119.917 120.200 0.145 0.000 2.118 8 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 8 E C 2.104 178.639 176.600 -0.109 0.000 0.992 8 E CA 1.486 57.898 56.400 0.019 0.000 0.804 8 E CB -0.418 29.351 29.700 0.115 0.000 0.741 8 E HN 0.646 nan 8.360 nan 0.000 0.458 9 Q N 0.294 120.031 119.800 -0.105 0.000 2.135 9 Q HA -0.161 4.177 4.340 -0.002 0.000 0.204 9 Q C 2.187 178.036 176.000 -0.252 0.000 0.981 9 Q CA 1.195 56.916 55.803 -0.138 0.000 0.856 9 Q CB -0.126 28.549 28.738 -0.105 0.000 0.902 9 Q HN 0.385 nan 8.270 nan 0.000 0.425 10 I N -0.028 120.281 120.570 -0.435 0.000 2.400 10 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 10 I C 1.714 177.448 176.117 -0.638 0.000 1.109 10 I CA 0.502 61.390 61.300 -0.687 0.000 1.425 10 I CB -0.110 37.117 38.000 -1.288 0.000 1.094 10 I HN 0.060 nan 8.210 nan 0.000 0.425 11 D N 1.988 122.068 120.400 -0.535 0.000 2.108 11 D HA -0.205 4.434 4.640 -0.002 0.000 0.190 11 D C 1.478 177.699 176.300 -0.133 0.000 0.995 11 D CA 1.314 55.178 54.000 -0.226 0.000 0.834 11 D CB -0.183 40.499 40.800 -0.196 0.000 0.967 11 D HN 0.325 nan 8.370 nan 0.000 0.446 12 K N -0.139 120.191 120.400 -0.117 0.000 3.322 12 K HA 0.207 4.526 4.320 -0.002 0.000 0.291 12 K C 0.072 176.618 176.600 -0.089 0.000 1.131 12 K CA 0.265 56.510 56.287 -0.071 0.000 1.185 12 K CB 0.283 32.758 32.500 -0.043 0.000 1.338 12 K HN -0.163 nan 8.250 nan 0.000 0.380 13 S N -0.458 115.172 115.700 -0.117 0.000 2.631 13 S HA 0.137 4.606 4.470 -0.002 0.000 0.248 13 S C 0.722 175.256 174.600 -0.110 0.000 0.949 13 S CA -0.175 57.955 58.200 -0.115 0.000 1.470 13 S CB 0.955 64.064 63.200 -0.152 0.000 1.248 13 S HN 0.708 nan 8.310 nan 0.000 0.662 14 G N 2.242 110.982 108.800 -0.099 0.000 2.416 14 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.301 14 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.301 14 G C 0.436 175.302 174.900 -0.057 0.000 0.985 14 G CA 0.870 45.952 45.100 -0.031 0.000 0.934 14 G HN 0.572 nan 8.290 nan 0.000 0.513 15 S N -1.544 114.039 115.700 -0.195 0.000 2.605 15 S HA 0.134 4.603 4.470 -0.002 0.000 0.217 15 S C 1.691 176.210 174.600 -0.136 0.000 0.958 15 S CA 0.428 58.524 58.200 -0.173 0.000 0.919 15 S CB -0.130 62.929 63.200 -0.234 0.000 0.780 15 S HN 0.650 nan 8.310 nan 0.000 0.507 16 W N 2.485 123.739 121.300 -0.078 0.000 2.317 16 W HA -0.262 4.397 4.660 -0.002 0.000 0.318 16 W C 2.713 179.248 176.519 0.027 0.000 1.227 16 W CA 1.085 58.394 57.345 -0.060 0.000 1.269 16 W CB -0.490 28.913 29.460 -0.096 0.000 1.155 16 W HN 0.335 nan 8.180 nan 0.000 0.484 17 A N 0.362 123.345 122.820 0.271 0.000 1.908 17 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 17 A C 2.007 179.712 177.584 0.201 0.000 1.181 17 A CA 2.583 54.752 52.037 0.220 0.000 0.627 17 A CB -1.369 17.715 19.000 0.140 0.000 0.818 17 A HN 0.257 nan 8.150 nan 0.000 0.445 18 A N -0.010 122.880 122.820 0.116 0.000 1.877 18 A HA -0.092 4.226 4.320 -0.002 0.000 0.216 18 A C 2.131 179.763 177.584 0.079 0.000 1.186 18 A CA 1.558 53.635 52.037 0.067 0.000 0.620 18 A CB -0.665 18.341 19.000 0.011 0.000 0.822 18 A HN 0.505 nan 8.150 nan 0.000 0.443 19 I N -1.996 118.625 120.570 0.085 0.000 2.127 19 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 19 I C 2.489 178.711 176.117 0.175 0.000 1.075 19 I CA 1.999 63.358 61.300 0.099 0.000 1.334 19 I CB -0.563 37.482 38.000 0.075 0.000 1.040 19 I HN 0.515 nan 8.210 nan 0.000 0.405 20 Y N 1.864 122.253 120.300 0.147 0.000 2.151 20 Y HA -0.323 4.226 4.550 -0.003 0.000 0.284 20 Y C 2.689 178.658 175.900 0.116 0.000 1.166 20 Y CA 1.697 59.890 58.100 0.154 0.000 1.163 20 Y CB -0.332 38.223 38.460 0.158 0.000 0.974 20 Y HN 0.191 nan 8.280 nan 0.000 0.511 21 Q N 0.286 120.095 119.800 0.013 0.000 2.084 21 Q HA -0.185 4.153 4.340 -0.002 0.000 0.202 21 Q C 1.949 177.924 176.000 -0.041 0.000 0.978 21 Q CA 1.643 57.409 55.803 -0.061 0.000 0.844 21 Q CB -0.572 28.182 28.738 0.027 0.000 0.898 21 Q HN 0.606 nan 8.270 nan 0.000 0.426 22 D N 0.536 120.940 120.400 0.008 0.000 2.104 22 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 22 D C 2.080 178.402 176.300 0.037 0.000 0.994 22 D CA 0.942 54.969 54.000 0.045 0.000 0.830 22 D CB -0.150 40.678 40.800 0.047 0.000 0.959 22 D HN 0.260 nan 8.370 nan 0.000 0.452 23 I N 1.004 121.568 120.570 -0.009 0.000 2.208 23 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 23 I C 2.605 178.669 176.117 -0.089 0.000 1.097 23 I CA 1.050 62.332 61.300 -0.029 0.000 1.363 23 I CB -0.204 37.793 38.000 -0.005 0.000 1.051 23 I HN -0.043 nan 8.210 nan 0.000 0.413 24 R N -0.371 120.010 120.500 -0.199 0.000 2.091 24 R HA -0.233 4.106 4.340 -0.002 0.000 0.238 24 R C 2.364 178.642 176.300 -0.037 0.000 1.136 24 R CA 1.773 57.770 56.100 -0.172 0.000 0.959 24 R CB -0.733 29.422 30.300 -0.242 0.000 0.856 24 R HN 0.435 nan 8.270 nan 0.000 0.437 25 H N 1.297 120.313 119.070 -0.090 0.000 2.326 25 H HA -0.056 4.500 4.556 -0.001 0.000 0.301 25 H C 1.549 176.846 175.328 -0.052 0.000 1.081 25 H CA 1.818 57.830 56.048 -0.059 0.000 1.334 25 H CB 0.082 29.816 29.762 -0.046 0.000 1.385 25 H HN 0.245 nan 8.280 nan 0.000 0.504 26 E N 0.357 120.481 120.200 -0.127 0.000 2.208 26 E HA 0.061 4.410 4.350 -0.002 0.000 0.193 26 E C 0.861 177.376 176.600 -0.140 0.000 0.988 26 E CA 0.307 56.608 56.400 -0.165 0.000 0.828 26 E CB -0.011 29.660 29.700 -0.050 0.000 0.763 26 E HN 0.508 nan 8.360 nan 0.000 0.478 27 A N 1.999 124.763 122.820 -0.093 0.000 2.561 27 A HA 0.080 4.399 4.320 -0.002 0.000 0.234 27 A C 0.657 178.172 177.584 -0.115 0.000 1.055 27 A CA 0.027 52.030 52.037 -0.057 0.000 0.756 27 A CB 0.132 19.127 19.000 -0.009 0.000 0.986 27 A HN 0.215 nan 8.150 nan 0.000 0.505 28 S N 0.801 116.428 115.700 -0.123 0.000 2.624 28 S HA 0.494 4.962 4.470 -0.002 0.000 0.263 28 S C -0.422 173.947 174.600 -0.385 0.000 1.287 28 S CA -0.057 57.942 58.200 -0.335 0.000 0.990 28 S CB 1.084 64.032 63.200 -0.420 0.000 0.950 28 S HN 0.801 nan 8.310 nan 0.000 0.561 29 D N -0.623 119.327 120.400 -0.749 0.000 2.936 29 D HA 0.600 5.238 4.640 -0.002 0.000 0.238 29 D C -1.652 174.097 176.300 -0.918 0.000 1.248 29 D CA -0.418 53.253 54.000 -0.548 0.000 0.903 29 D CB 0.794 41.450 40.800 -0.241 0.000 1.544 29 D HN 0.369 nan 8.370 nan 0.000 0.543 30 F N 2.417 122.038 119.950 -0.548 0.000 2.640 30 F HA 0.617 5.143 4.527 -0.002 0.000 0.324 30 F C -1.808 173.949 175.800 -0.072 0.000 1.077 30 F CA -1.769 55.979 58.000 -0.420 0.000 0.965 30 F CB 1.424 40.024 39.000 -0.667 0.000 1.351 30 F HN 0.112 nan 8.300 nan 0.000 0.487 31 P HA 0.144 nan 4.420 nan 0.000 0.275 31 P C -0.674 176.794 177.300 0.279 0.000 1.228 31 P CA -0.171 63.052 63.100 0.205 0.000 0.786 31 P CB 1.027 32.810 31.700 0.138 0.000 0.927 32 C N 2.622 122.054 119.300 0.221 0.000 2.751 32 C HA 0.221 4.679 4.460 -0.002 0.000 0.248 32 C C 2.127 177.175 174.990 0.096 0.000 1.710 32 C CA -0.486 58.646 59.018 0.190 0.000 1.676 32 C CB -1.217 26.631 27.740 0.180 0.000 3.106 32 C HN 0.701 nan 8.230 nan 0.000 0.502 33 R N 1.465 122.016 120.500 0.085 0.000 2.103 33 R HA -0.120 4.219 4.340 -0.002 0.000 0.242 33 R C 1.539 177.837 176.300 -0.003 0.000 1.142 33 R CA 2.018 58.142 56.100 0.040 0.000 0.960 33 R CB -0.538 29.790 30.300 0.046 0.000 0.858 33 R HN 0.433 nan 8.270 nan 0.000 0.439 34 V N 1.335 121.251 119.914 0.003 0.000 2.427 34 V HA -0.160 3.958 4.120 -0.002 0.000 0.248 34 V C 2.678 178.614 176.094 -0.263 0.000 1.051 34 V CA 1.676 63.938 62.300 -0.062 0.000 1.048 34 V CB -0.905 30.936 31.823 0.030 0.000 0.666 34 V HN 0.487 nan 8.190 nan 0.000 0.456 35 A N -0.039 122.640 122.820 -0.235 0.000 1.972 35 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 35 A C 2.206 179.602 177.584 -0.313 0.000 1.169 35 A CA 1.790 53.563 52.037 -0.440 0.000 0.635 35 A CB -0.355 18.629 19.000 -0.026 0.000 0.810 35 A HN 0.566 nan 8.150 nan 0.000 0.446 36 K N -0.458 119.851 120.400 -0.151 0.000 2.426 36 K HA 0.250 4.569 4.320 -0.002 0.000 0.193 36 K C -0.166 176.375 176.600 -0.098 0.000 1.028 36 K CA -0.237 55.995 56.287 -0.091 0.000 1.047 36 K CB -0.137 32.344 32.500 -0.031 0.000 0.821 36 K HN 0.414 nan 8.250 nan 0.000 0.513 37 L N 2.233 123.377 121.223 -0.132 0.000 2.578 37 L HA -0.043 4.295 4.340 -0.002 0.000 0.279 37 L C -1.503 175.314 176.870 -0.089 0.000 1.227 37 L CA -1.010 53.771 54.840 -0.098 0.000 0.900 37 L CB 0.155 42.151 42.059 -0.104 0.000 1.144 37 L HN -0.104 nan 8.230 nan 0.000 0.496 38 P HA -0.243 nan 4.420 nan 0.000 0.216 38 P C 1.214 178.491 177.300 -0.038 0.000 1.154 38 P CA 1.513 64.591 63.100 -0.037 0.000 0.865 38 P CB 0.047 31.735 31.700 -0.021 0.000 0.789 39 K N -1.381 118.997 120.400 -0.038 0.000 2.442 39 K HA -0.099 4.219 4.320 -0.002 0.000 0.199 39 K C 0.782 177.365 176.600 -0.027 0.000 1.044 39 K CA 1.391 57.663 56.287 -0.023 0.000 0.941 39 K CB -0.563 31.928 32.500 -0.015 0.000 0.759 39 K HN 0.116 nan 8.250 nan 0.000 0.472 40 N N 1.078 119.730 118.700 -0.080 0.000 2.204 40 N HA 0.023 4.762 4.740 -0.002 0.000 0.219 40 N C 0.651 176.131 175.510 -0.050 0.000 1.151 40 N CA 0.078 53.074 53.050 -0.090 0.000 0.867 40 N CB 0.812 39.073 38.487 -0.377 0.000 1.043 40 N HN 0.326 nan 8.380 nan 0.000 0.516 41 K N 1.945 122.325 120.400 -0.033 0.000 2.063 41 K HA -0.123 4.195 4.320 -0.002 0.000 0.208 41 K C 1.205 177.813 176.600 0.013 0.000 1.048 41 K CA 1.537 57.817 56.287 -0.013 0.000 0.928 41 K CB -0.030 32.464 32.500 -0.009 0.000 0.713 41 K HN 0.380 nan 8.250 nan 0.000 0.442 42 N N -0.827 117.890 118.700 0.027 0.000 2.370 42 N HA -0.032 4.707 4.740 -0.002 0.000 0.198 42 N C 0.948 176.498 175.510 0.066 0.000 1.156 42 N CA -0.203 52.867 53.050 0.034 0.000 0.839 42 N CB 0.264 38.769 38.487 0.031 0.000 0.989 42 N HN 0.105 nan 8.380 nan 0.000 0.468 43 R N -0.348 120.220 120.500 0.113 0.000 2.362 43 R HA 0.202 4.541 4.340 -0.002 0.000 0.227 43 R C -0.491 175.919 176.300 0.184 0.000 0.905 43 R CA -0.130 56.087 56.100 0.195 0.000 1.067 43 R CB 0.255 30.768 30.300 0.356 0.000 1.078 43 R HN 0.253 nan 8.270 nan 0.000 0.516 44 N N 0.850 119.619 118.700 0.114 0.000 2.372 44 N HA 0.112 4.851 4.740 -0.002 0.000 0.291 44 N C 0.209 175.697 175.510 -0.036 0.000 1.024 44 N CA -0.188 52.908 53.050 0.077 0.000 0.873 44 N CB 2.229 40.773 38.487 0.096 0.000 1.206 44 N HN 0.031 nan 8.380 nan 0.000 0.486 45 R N 1.941 122.367 120.500 -0.125 0.000 2.075 45 R HA 0.018 4.356 4.340 -0.002 0.000 0.226 45 R C -0.380 175.620 176.300 -0.500 0.000 1.114 45 R CA 1.264 57.136 56.100 -0.380 0.000 0.972 45 R CB 0.190 30.157 30.300 -0.555 0.000 0.869 45 R HN 0.471 nan 8.270 nan 0.000 0.437 46 Y N -0.444 119.865 120.300 0.016 0.000 2.409 46 Y HA 0.357 4.905 4.550 -0.002 0.000 0.343 46 Y C 0.803 176.714 175.900 0.020 0.000 0.973 46 Y CA -1.123 56.985 58.100 0.014 0.000 1.064 46 Y CB 1.598 40.063 38.460 0.009 0.000 1.207 46 Y HN -0.164 nan 8.280 nan 0.000 0.452 47 R N 0.956 121.566 120.500 0.183 0.000 2.120 47 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 47 R C 0.215 176.572 176.300 0.095 0.000 1.123 47 R CA 1.878 58.041 56.100 0.106 0.000 0.975 47 R CB 0.073 30.421 30.300 0.081 0.000 0.866 47 R HN 0.867 nan 8.270 nan 0.000 0.446 48 D N -0.849 119.613 120.400 0.103 0.000 2.463 48 D HA 0.035 4.674 4.640 -0.002 0.000 0.224 48 D C -0.541 175.794 176.300 0.057 0.000 1.174 48 D CA -0.109 53.932 54.000 0.067 0.000 0.829 48 D CB 0.592 41.419 40.800 0.046 0.000 0.993 48 D HN -0.107 nan 8.370 nan 0.000 0.497 49 V N 0.811 120.777 119.914 0.086 0.000 2.385 49 V HA 0.360 4.479 4.120 -0.002 0.000 0.277 49 V C -0.541 175.588 176.094 0.058 0.000 1.012 49 V CA -0.451 61.884 62.300 0.059 0.000 0.832 49 V CB 1.292 33.172 31.823 0.095 0.000 1.028 49 V HN 0.107 nan 8.190 nan 0.000 0.436 50 S N 6.261 121.966 115.700 0.008 0.000 2.568 50 S HA 0.690 5.159 4.470 -0.002 0.000 0.293 50 S C -2.901 171.651 174.600 -0.080 0.000 1.089 50 S CA -1.262 56.953 58.200 0.026 0.000 0.945 50 S CB 2.711 65.947 63.200 0.060 0.000 1.077 50 S HN 0.540 nan 8.310 nan 0.000 0.485 51 P HA 0.344 nan 4.420 nan 0.000 0.286 51 P C -0.908 176.384 177.300 -0.012 0.000 1.269 51 P CA -0.444 62.597 63.100 -0.099 0.000 0.787 51 P CB 0.187 31.883 31.700 -0.008 0.000 0.920 52 F N 1.580 121.547 119.950 0.028 0.000 2.545 52 F HA -0.005 4.520 4.527 -0.002 0.000 0.348 52 F C 1.955 177.737 175.800 -0.030 0.000 1.163 52 F CA 0.369 58.381 58.000 0.020 0.000 1.331 52 F CB -0.376 38.604 39.000 -0.033 0.000 1.138 52 F HN 0.337 nan 8.300 nan 0.000 0.602 53 D N 0.098 120.641 120.400 0.238 0.000 2.144 53 D HA -0.197 4.442 4.640 -0.002 0.000 0.200 53 D C 2.039 178.401 176.300 0.103 0.000 0.978 53 D CA 1.980 56.068 54.000 0.147 0.000 0.833 53 D CB -0.411 40.471 40.800 0.137 0.000 0.961 53 D HN 0.784 nan 8.370 nan 0.000 0.470 54 H N 0.964 120.080 119.070 0.077 0.000 2.353 54 H HA -0.035 4.519 4.556 -0.002 0.000 0.300 54 H C 1.609 176.974 175.328 0.063 0.000 1.090 54 H CA 2.069 58.117 56.048 -0.001 0.000 1.327 54 H CB -0.447 29.206 29.762 -0.181 0.000 1.383 54 H HN 0.038 nan 8.280 nan 0.000 0.508 55 S N 0.924 116.359 115.700 -0.441 0.000 2.568 55 S HA 0.134 4.602 4.470 -0.002 0.000 0.232 55 S C 0.777 175.364 174.600 -0.023 0.000 0.975 55 S CA -0.713 57.412 58.200 -0.126 0.000 0.949 55 S CB -0.221 62.919 63.200 -0.100 0.000 0.829 55 S HN 0.677 nan 8.310 nan 0.000 0.479 56 R N 0.981 121.475 120.500 -0.010 0.000 2.641 56 R HA 0.327 4.666 4.340 -0.002 0.000 0.269 56 R C -0.404 175.889 176.300 -0.012 0.000 1.074 56 R CA -0.566 55.532 56.100 -0.003 0.000 1.133 56 R CB 0.215 30.540 30.300 0.041 0.000 1.029 56 R HN 0.124 nan 8.270 nan 0.000 0.488 57 I N 2.593 123.127 120.570 -0.059 0.000 2.352 57 I HA 0.166 4.335 4.170 -0.002 0.000 0.290 57 I C 0.348 176.422 176.117 -0.072 0.000 1.036 57 I CA -0.328 60.931 61.300 -0.068 0.000 1.336 57 I CB 1.079 39.008 38.000 -0.118 0.000 1.407 57 I HN 0.622 nan 8.210 nan 0.000 0.497 58 K N 6.708 127.100 120.400 -0.015 0.000 2.156 58 K HA 0.535 4.854 4.320 -0.002 0.000 0.271 58 K C -0.558 176.049 176.600 0.012 0.000 0.995 58 K CA -0.731 55.564 56.287 0.013 0.000 0.890 58 K CB 1.786 34.330 32.500 0.073 0.000 1.073 58 K HN 0.414 nan 8.250 nan 0.000 0.454 59 L N 3.091 124.300 121.223 -0.024 0.000 2.371 59 L HA 0.153 4.492 4.340 -0.002 0.000 0.272 59 L C 0.943 177.883 176.870 0.116 0.000 1.124 59 L CA -0.278 54.535 54.840 -0.044 0.000 0.816 59 L CB 0.371 42.375 42.059 -0.092 0.000 1.129 59 L HN 0.682 nan 8.230 nan 0.000 0.448 60 H N 1.431 120.507 119.070 0.011 0.000 2.749 60 H HA 0.012 4.567 4.556 -0.002 0.000 0.306 60 H C -0.115 175.227 175.328 0.023 0.000 1.091 60 H CA -0.412 55.650 56.048 0.024 0.000 1.180 60 H CB 0.017 29.808 29.762 0.047 0.000 1.349 60 H HN 0.525 nan 8.280 nan 0.000 0.570 61 Q N 0.027 119.898 119.800 0.119 0.000 2.312 61 Q HA 0.225 4.564 4.340 -0.002 0.000 0.263 61 Q C -0.128 175.904 176.000 0.053 0.000 0.995 61 Q CA -0.687 55.159 55.803 0.073 0.000 0.853 61 Q CB 1.833 30.602 28.738 0.051 0.000 1.300 61 Q HN 0.282 nan 8.270 nan 0.000 0.448 62 E N 1.793 122.019 120.200 0.044 0.000 2.358 62 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 62 E C 0.463 177.081 176.600 0.030 0.000 1.010 62 E CA 0.859 57.280 56.400 0.034 0.000 0.856 62 E CB 0.290 30.007 29.700 0.028 0.000 0.795 62 E HN 0.834 nan 8.360 nan 0.000 0.504 63 D N 0.958 121.376 120.400 0.032 0.000 2.119 63 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 63 D C 0.502 176.818 176.300 0.026 0.000 0.987 63 D CA 1.048 55.066 54.000 0.030 0.000 0.858 63 D CB 0.223 41.046 40.800 0.038 0.000 1.008 63 D HN -0.094 nan 8.370 nan 0.000 0.450 64 N N -0.426 118.284 118.700 0.016 0.000 2.609 64 N HA 0.084 4.823 4.740 -0.002 0.000 0.268 64 N C -1.090 174.409 175.510 -0.018 0.000 1.106 64 N CA -0.346 52.711 53.050 0.011 0.000 0.823 64 N CB 1.135 39.629 38.487 0.012 0.000 1.263 64 N HN 0.154 nan 8.380 nan 0.000 0.533 65 D N 1.574 121.986 120.400 0.019 0.000 2.390 65 D HA -0.135 4.504 4.640 -0.002 0.000 0.235 65 D C 0.105 176.409 176.300 0.008 0.000 1.040 65 D CA 0.179 54.185 54.000 0.010 0.000 0.923 65 D CB -0.535 40.294 40.800 0.047 0.000 0.886 65 D HN 0.394 nan 8.370 nan 0.000 0.532 66 Y N 0.624 120.858 120.300 -0.109 0.000 2.309 66 Y HA 0.476 5.025 4.550 -0.002 0.000 0.327 66 Y C -0.319 175.490 175.900 -0.151 0.000 1.172 66 Y CA -0.881 57.157 58.100 -0.102 0.000 1.280 66 Y CB 0.590 39.009 38.460 -0.067 0.000 1.234 66 Y HN 0.017 nan 8.280 nan 0.000 0.512 67 I N 5.427 125.255 120.570 -1.237 0.000 2.785 67 I HA 0.198 4.366 4.170 -0.002 0.000 0.293 67 I C -1.569 173.888 176.117 -1.099 0.000 1.446 67 I CA -0.739 60.012 61.300 -0.914 0.000 1.028 67 I CB 1.577 39.324 38.000 -0.422 0.000 1.349 67 I HN 0.648 nan 8.210 nan 0.000 0.438 68 N N 6.173 124.483 118.700 -0.650 0.000 2.605 68 N HA 0.518 5.256 4.740 -0.002 0.000 0.258 68 N C -1.189 174.201 175.510 -0.200 0.000 1.156 68 N CA 0.297 53.166 53.050 -0.302 0.000 1.008 68 N CB 0.433 38.888 38.487 -0.053 0.000 1.354 68 N HN 0.659 nan 8.380 nan 0.000 0.509 69 A N 1.674 124.370 122.820 -0.206 0.000 2.517 69 A HA 0.580 4.898 4.320 -0.002 0.000 0.297 69 A C -0.917 176.608 177.584 -0.098 0.000 1.050 69 A CA -0.630 51.325 52.037 -0.136 0.000 0.694 69 A CB 1.228 20.127 19.000 -0.169 0.000 1.277 69 A HN 0.335 nan 8.150 nan 0.000 0.400 70 S N 0.623 116.289 115.700 -0.057 0.000 2.503 70 S HA 0.611 5.080 4.470 -0.002 0.000 0.301 70 S C -0.845 173.761 174.600 0.010 0.000 1.087 70 S CA -0.475 57.713 58.200 -0.020 0.000 1.042 70 S CB 1.457 64.650 63.200 -0.012 0.000 1.043 70 S HN 0.986 nan 8.310 nan 0.000 0.489 71 L N 3.972 125.211 121.223 0.026 0.000 2.261 71 L HA 0.539 4.877 4.340 -0.002 0.000 0.289 71 L C -1.351 175.499 176.870 -0.033 0.000 1.059 71 L CA -0.195 54.646 54.840 0.001 0.000 0.816 71 L CB 0.016 42.069 42.059 -0.009 0.000 1.191 71 L HN 0.462 nan 8.230 nan 0.000 0.431 72 I N 5.648 126.187 120.570 -0.052 0.000 2.287 72 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 72 I C 0.107 176.015 176.117 -0.349 0.000 1.069 72 I CA -0.131 61.050 61.300 -0.199 0.000 1.237 72 I CB 0.534 38.581 38.000 0.078 0.000 1.418 72 I HN 0.484 nan 8.210 nan 0.000 0.481 73 K N 6.771 126.670 120.400 -0.836 0.000 2.268 73 K HA 0.427 4.745 4.320 -0.002 0.000 0.276 73 K C -0.592 175.785 176.600 -0.372 0.000 1.080 73 K CA -0.489 55.501 56.287 -0.496 0.000 0.910 73 K CB 0.774 33.042 32.500 -0.386 0.000 1.163 73 K HN 0.329 nan 8.250 nan 0.000 0.465 74 M N 3.223 122.728 119.600 -0.158 0.000 2.261 74 M HA 0.086 4.565 4.480 -0.002 0.000 0.349 74 M C 1.136 177.417 176.300 -0.032 0.000 1.305 74 M CA 0.109 55.386 55.300 -0.038 0.000 1.240 74 M CB 0.264 32.893 32.600 0.048 0.000 1.394 74 M HN 0.627 nan 8.290 nan 0.000 0.438 75 E N 2.369 122.568 120.200 -0.002 0.000 2.035 75 E HA -0.266 4.082 4.350 -0.002 0.000 0.204 75 E C 1.486 178.088 176.600 0.002 0.000 1.025 75 E CA 2.108 58.511 56.400 0.005 0.000 0.835 75 E CB 0.205 29.929 29.700 0.040 0.000 0.764 75 E HN 0.775 nan 8.360 nan 0.000 0.457 76 E N -0.424 119.788 120.200 0.019 0.000 2.058 76 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 76 E C 1.670 178.270 176.600 0.000 0.000 0.997 76 E CA 1.213 57.620 56.400 0.013 0.000 0.801 76 E CB -0.147 29.568 29.700 0.024 0.000 0.746 76 E HN 0.295 nan 8.360 nan 0.000 0.450 77 A N -0.017 122.803 122.820 0.000 0.000 2.238 77 A HA -0.004 4.314 4.320 -0.002 0.000 0.208 77 A C 0.699 178.259 177.584 -0.040 0.000 1.177 77 A CA 0.533 52.563 52.037 -0.011 0.000 0.804 77 A CB -0.085 18.919 19.000 0.006 0.000 0.823 77 A HN 0.408 nan 8.150 nan 0.000 0.482 78 Q N -1.527 118.245 119.800 -0.047 0.000 2.452 78 Q HA -0.199 4.140 4.340 -0.002 0.000 0.318 78 Q C -0.084 175.845 176.000 -0.118 0.000 1.386 78 Q CA 1.251 57.010 55.803 -0.072 0.000 0.872 78 Q CB -1.234 27.468 28.738 -0.060 0.000 1.151 78 Q HN 0.749 nan 8.270 nan 0.000 0.417 79 R N -0.285 120.120 120.500 -0.158 0.000 2.651 79 R HA 0.694 5.033 4.340 -0.002 0.000 0.278 79 R C -1.361 174.709 176.300 -0.384 0.000 1.010 79 R CA -0.429 55.491 56.100 -0.300 0.000 0.896 79 R CB 1.892 31.987 30.300 -0.342 0.000 1.211 79 R HN 0.104 nan 8.270 nan 0.000 0.456 80 S N 1.931 117.337 115.700 -0.489 0.000 2.536 80 S HA 0.679 5.148 4.470 -0.002 0.000 0.298 80 S C -1.774 172.506 174.600 -0.533 0.000 1.083 80 S CA -0.463 57.504 58.200 -0.388 0.000 0.995 80 S CB 1.049 64.117 63.200 -0.221 0.000 1.058 80 S HN 0.426 nan 8.310 nan 0.000 0.488 81 Y N 0.394 120.650 120.300 -0.073 0.000 2.504 81 Y HA 0.543 5.092 4.550 -0.002 0.000 0.344 81 Y C -0.468 175.405 175.900 -0.045 0.000 1.023 81 Y CA -0.906 57.176 58.100 -0.031 0.000 1.020 81 Y CB 0.930 39.400 38.460 0.017 0.000 1.282 81 Y HN 0.433 nan 8.280 nan 0.000 0.454 82 I N 4.255 124.895 120.570 0.116 0.000 2.328 82 I HA 0.256 4.424 4.170 -0.002 0.000 0.287 82 I C -1.154 174.990 176.117 0.044 0.000 1.012 82 I CA -0.575 60.743 61.300 0.030 0.000 1.195 82 I CB 0.792 38.762 38.000 -0.050 0.000 1.350 82 I HN 0.346 nan 8.210 nan 0.000 0.464 83 L N 6.394 127.641 121.223 0.042 0.000 2.275 83 L HA 0.520 4.859 4.340 -0.002 0.000 0.288 83 L C 0.268 177.144 176.870 0.010 0.000 1.046 83 L CA 0.376 55.237 54.840 0.034 0.000 0.805 83 L CB 1.580 43.656 42.059 0.028 0.000 1.193 83 L HN 0.501 nan 8.230 nan 0.000 0.426 84 T N 1.766 116.341 114.554 0.035 0.000 2.865 84 T HA 0.480 4.829 4.350 -0.002 0.000 0.294 84 T C -1.063 173.665 174.700 0.045 0.000 1.119 84 T CA -0.683 61.424 62.100 0.013 0.000 1.007 84 T CB 1.356 70.217 68.868 -0.012 0.000 1.225 84 T HN 0.644 nan 8.240 nan 0.000 0.515 85 Q N 0.969 120.765 119.800 -0.006 0.000 2.312 85 Q HA 0.599 4.938 4.340 -0.002 0.000 0.236 85 Q C 0.531 176.439 176.000 -0.153 0.000 0.965 85 Q CA -0.898 54.896 55.803 -0.015 0.000 0.894 85 Q CB 0.427 29.156 28.738 -0.014 0.000 1.225 85 Q HN 0.758 nan 8.270 nan 0.000 0.478 86 G N 2.728 111.427 108.800 -0.169 0.000 2.272 86 G HA2 0.194 4.153 3.960 -0.002 0.000 0.247 86 G HA3 0.194 4.153 3.960 -0.002 0.000 0.247 86 G C -2.122 172.536 174.900 -0.404 0.000 1.272 86 G CA -0.791 44.057 45.100 -0.419 0.000 0.921 86 G HN 0.597 nan 8.290 nan 0.000 0.495 87 P HA 0.127 nan 4.420 nan 0.000 0.270 87 P C -0.010 177.143 177.300 -0.245 0.000 1.223 87 P CA -0.173 62.662 63.100 -0.442 0.000 0.785 87 P CB 1.247 32.512 31.700 -0.725 0.000 0.923 88 L N 3.039 124.161 121.223 -0.169 0.000 2.375 88 L HA 0.306 4.645 4.340 -0.002 0.000 0.268 88 L C -0.783 176.041 176.870 -0.076 0.000 1.058 88 L CA -2.214 52.561 54.840 -0.109 0.000 0.803 88 L CB 1.207 43.214 42.059 -0.087 0.000 1.212 88 L HN 0.256 nan 8.230 nan 0.000 0.451 89 P HA -0.177 nan 4.420 nan 0.000 0.220 89 P C 0.310 177.599 177.300 -0.018 0.000 1.144 89 P CA 1.451 64.540 63.100 -0.019 0.000 0.800 89 P CB -0.016 31.671 31.700 -0.021 0.000 0.772 90 N N -1.135 117.539 118.700 -0.044 0.000 2.205 90 N HA -0.000 4.738 4.740 -0.002 0.000 0.201 90 N C 0.811 176.213 175.510 -0.179 0.000 1.128 90 N CA 0.597 53.607 53.050 -0.067 0.000 0.867 90 N CB -0.543 37.925 38.487 -0.032 0.000 0.996 90 N HN 0.143 nan 8.380 nan 0.000 0.503 91 T N -3.696 110.760 114.554 -0.164 0.000 3.132 91 T HA 0.243 4.592 4.350 -0.002 0.000 0.274 91 T C 1.453 176.025 174.700 -0.214 0.000 1.011 91 T CA -0.286 61.671 62.100 -0.238 0.000 0.899 91 T CB -0.857 68.020 68.868 0.014 0.000 1.089 91 T HN 0.090 nan 8.240 nan 0.000 0.543 92 C N 1.464 120.655 119.300 -0.182 0.000 2.440 92 C HA 0.184 4.642 4.460 -0.002 0.000 0.278 92 C C 3.064 177.836 174.990 -0.363 0.000 1.295 92 C CA 0.870 59.765 59.018 -0.206 0.000 1.738 92 C CB -1.308 26.462 27.740 0.050 0.000 1.987 92 C HN 0.769 nan 8.230 nan 0.000 0.492 93 G N -0.769 107.843 108.800 -0.313 0.000 2.422 93 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 93 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 93 G C 1.150 176.011 174.900 -0.066 0.000 1.140 93 G CA 0.734 45.688 45.100 -0.244 0.000 0.775 93 G HN 0.740 nan 8.290 nan 0.000 0.545 94 H N -1.404 117.628 119.070 -0.064 0.000 2.363 94 H HA 0.019 4.574 4.556 -0.002 0.000 0.301 94 H C 2.199 177.457 175.328 -0.117 0.000 1.074 94 H CA 0.881 56.887 56.048 -0.070 0.000 1.354 94 H CB -0.091 29.630 29.762 -0.070 0.000 1.397 94 H HN 0.351 nan 8.280 nan 0.000 0.516 95 F N 0.542 120.356 119.950 -0.226 0.000 2.069 95 F HA -0.273 4.252 4.527 -0.002 0.000 0.298 95 F C 1.589 177.102 175.800 -0.479 0.000 1.113 95 F CA 1.553 59.280 58.000 -0.455 0.000 1.214 95 F CB -0.418 38.147 39.000 -0.725 0.000 0.978 95 F HN 0.119 nan 8.300 nan 0.000 0.474 96 W N 0.810 122.097 121.300 -0.021 0.000 2.425 96 W HA -0.067 4.592 4.660 -0.002 0.000 0.277 96 W C 2.515 179.011 176.519 -0.040 0.000 1.231 96 W CA 1.099 58.410 57.345 -0.056 0.000 1.248 96 W CB -0.452 28.957 29.460 -0.086 0.000 1.117 96 W HN 0.160 nan 8.180 nan 0.000 0.568 97 E N 0.696 120.959 120.200 0.105 0.000 2.077 97 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 97 E C 2.125 178.738 176.600 0.022 0.000 0.989 97 E CA 1.555 58.011 56.400 0.093 0.000 0.800 97 E CB -0.315 29.420 29.700 0.057 0.000 0.746 97 E HN 0.298 nan 8.360 nan 0.000 0.452 98 M N 0.327 119.851 119.600 -0.127 0.000 2.065 98 M HA -0.183 4.296 4.480 -0.002 0.000 0.259 98 M C 2.203 178.387 176.300 -0.194 0.000 1.071 98 M CA 1.565 56.733 55.300 -0.221 0.000 1.109 98 M CB -0.134 32.260 32.600 -0.344 0.000 1.313 98 M HN 0.072 nan 8.290 nan 0.000 0.408 99 V N 0.323 120.081 119.914 -0.260 0.000 2.317 99 V HA -0.348 3.771 4.120 -0.002 0.000 0.251 99 V C 2.133 178.238 176.094 0.019 0.000 1.065 99 V CA 2.426 64.639 62.300 -0.145 0.000 1.049 99 V CB -1.077 30.704 31.823 -0.070 0.000 0.651 99 V HN 0.775 nan 8.190 nan 0.000 0.450 100 W N 1.025 122.316 121.300 -0.015 0.000 2.381 100 W HA -0.163 4.496 4.660 -0.002 0.000 0.321 100 W C 2.433 178.927 176.519 -0.043 0.000 1.196 100 W CA 2.008 59.358 57.345 0.010 0.000 1.304 100 W CB -0.426 29.058 29.460 0.040 0.000 1.166 100 W HN 0.336 nan 8.180 nan 0.000 0.473 101 E N -0.239 120.044 120.200 0.139 0.000 2.130 101 E HA -0.269 4.079 4.350 -0.002 0.000 0.196 101 E C 1.906 178.424 176.600 -0.137 0.000 0.998 101 E CA 1.334 57.701 56.400 -0.056 0.000 0.806 101 E CB -0.235 29.230 29.700 -0.391 0.000 0.738 101 E HN 0.239 nan 8.360 nan 0.000 0.459 102 Q N 0.048 119.760 119.800 -0.147 0.000 2.360 102 Q HA 0.058 4.397 4.340 -0.002 0.000 0.202 102 Q C -0.103 175.825 176.000 -0.119 0.000 0.915 102 Q CA 0.180 55.911 55.803 -0.120 0.000 0.943 102 Q CB 0.471 29.133 28.738 -0.127 0.000 1.064 102 Q HN 0.214 nan 8.270 nan 0.000 0.511 103 K N 0.394 120.687 120.400 -0.179 0.000 3.071 103 K HA -0.116 4.203 4.320 -0.002 0.000 0.265 103 K C -0.453 176.067 176.600 -0.134 0.000 1.060 103 K CA 0.316 56.482 56.287 -0.202 0.000 0.767 103 K CB -1.794 30.620 32.500 -0.143 0.000 1.241 103 K HN 0.079 nan 8.250 nan 0.000 0.486 104 S N -0.005 115.622 115.700 -0.122 0.000 2.579 104 S HA 0.175 4.643 4.470 -0.002 0.000 0.275 104 S C 1.286 175.822 174.600 -0.107 0.000 1.345 104 S CA -0.363 57.782 58.200 -0.090 0.000 1.031 104 S CB 1.627 64.776 63.200 -0.084 0.000 0.892 104 S HN 0.447 nan 8.310 nan 0.000 0.529 105 R N 1.454 121.868 120.500 -0.143 0.000 2.191 105 R HA 0.287 4.626 4.340 -0.002 0.000 0.196 105 R C 0.670 176.955 176.300 -0.025 0.000 0.991 105 R CA 0.788 56.748 56.100 -0.233 0.000 1.075 105 R CB -0.225 29.684 30.300 -0.652 0.000 1.040 105 R HN 0.669 nan 8.270 nan 0.000 0.526 106 G N -0.432 108.396 108.800 0.048 0.000 2.533 106 G HA2 0.581 4.540 3.960 -0.002 0.000 0.304 106 G HA3 0.581 4.540 3.960 -0.002 0.000 0.304 106 G C -1.692 173.323 174.900 0.192 0.000 1.263 106 G CA -0.515 44.703 45.100 0.197 0.000 0.964 106 G HN 0.009 nan 8.290 nan 0.000 0.479 107 V N 0.942 121.035 119.914 0.298 0.000 2.483 107 V HA 0.425 4.544 4.120 -0.002 0.000 0.297 107 V C -0.436 175.804 176.094 0.244 0.000 1.027 107 V CA -0.669 61.807 62.300 0.294 0.000 0.855 107 V CB 1.685 33.814 31.823 0.510 0.000 0.995 107 V HN 0.549 nan 8.190 nan 0.000 0.424 108 V N 6.272 126.223 119.914 0.061 0.000 2.347 108 V HA 0.479 4.598 4.120 -0.002 0.000 0.280 108 V C -0.049 175.882 176.094 -0.271 0.000 1.021 108 V CA -0.307 61.944 62.300 -0.082 0.000 0.847 108 V CB 1.482 33.064 31.823 -0.402 0.000 0.990 108 V HN 0.910 nan 8.190 nan 0.000 0.444 109 M N 6.076 125.513 119.600 -0.272 0.000 2.167 109 M HA 0.501 4.979 4.480 -0.002 0.000 0.333 109 M C -0.440 175.733 176.300 -0.213 0.000 1.030 109 M CA -0.360 54.639 55.300 -0.501 0.000 0.963 109 M CB 1.052 33.334 32.600 -0.530 0.000 1.589 109 M HN 0.556 nan 8.290 nan 0.000 0.431 110 L N 4.879 125.952 121.223 -0.250 0.000 2.818 110 L HA 0.318 4.656 4.340 -0.002 0.000 0.243 110 L C -0.082 176.758 176.870 -0.051 0.000 1.185 110 L CA -0.435 54.330 54.840 -0.124 0.000 0.988 110 L CB -0.872 41.028 42.059 -0.265 0.000 1.292 110 L HN 0.744 nan 8.230 nan 0.000 0.519 111 N N -0.544 118.187 118.700 0.052 0.000 2.972 111 N HA 0.407 5.146 4.740 -0.002 0.000 0.262 111 N C -0.858 174.816 175.510 0.272 0.000 1.478 111 N CA -0.894 52.224 53.050 0.114 0.000 0.841 111 N CB 1.410 39.919 38.487 0.035 0.000 1.512 111 N HN -0.131 nan 8.380 nan 0.000 0.548 112 R N -0.499 120.144 120.500 0.238 0.000 2.720 112 R HA 0.518 4.857 4.340 -0.002 0.000 0.272 112 R C 1.047 177.477 176.300 0.218 0.000 0.991 112 R CA -0.941 55.334 56.100 0.292 0.000 1.010 112 R CB 1.763 32.186 30.300 0.204 0.000 1.141 112 R HN 0.317 nan 8.270 nan 0.000 0.494 113 V N 1.273 121.325 119.914 0.229 0.000 2.380 113 V HA -0.189 3.929 4.120 -0.002 0.000 0.251 113 V C 0.984 177.128 176.094 0.084 0.000 1.063 113 V CA 1.693 64.077 62.300 0.140 0.000 1.055 113 V CB -0.252 31.613 31.823 0.070 0.000 0.657 113 V HN 0.630 nan 8.190 nan 0.000 0.455 114 M N -0.272 119.374 119.600 0.077 0.000 2.259 114 M HA 0.476 4.955 4.480 -0.002 0.000 0.304 114 M C -1.124 175.200 176.300 0.041 0.000 1.019 114 M CA -0.172 55.156 55.300 0.046 0.000 0.922 114 M CB 1.952 34.569 32.600 0.028 0.000 1.600 114 M HN 0.142 nan 8.290 nan 0.000 0.433 115 E N 3.003 123.216 120.200 0.021 0.000 2.356 115 E HA 0.371 4.720 4.350 -0.002 0.000 0.275 115 E C -0.980 175.595 176.600 -0.042 0.000 0.904 115 E CA -0.848 55.545 56.400 -0.011 0.000 0.757 115 E CB 1.964 31.651 29.700 -0.021 0.000 1.232 115 E HN 0.657 nan 8.360 nan 0.000 0.442 116 K N 0.751 121.105 120.400 -0.077 0.000 3.012 116 K HA -0.304 4.015 4.320 -0.002 0.000 0.259 116 K C 0.623 177.221 176.600 -0.003 0.000 0.989 116 K CA 0.687 56.931 56.287 -0.072 0.000 0.728 116 K CB -1.591 30.805 32.500 -0.174 0.000 1.260 116 K HN 1.079 nan 8.250 nan 0.000 0.480 117 G N -0.850 107.955 108.800 0.007 0.000 2.184 117 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.264 117 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.264 117 G C 0.025 174.935 174.900 0.017 0.000 0.975 117 G CA 0.668 45.779 45.100 0.018 0.000 0.642 117 G HN 0.633 nan 8.290 nan 0.000 0.536 118 S N -0.482 115.227 115.700 0.015 0.000 2.632 118 S HA 0.763 5.232 4.470 -0.002 0.000 0.289 118 S C -0.156 174.455 174.600 0.020 0.000 1.115 118 S CA -1.145 57.066 58.200 0.019 0.000 0.889 118 S CB 1.926 65.142 63.200 0.027 0.000 1.116 118 S HN 0.538 nan 8.310 nan 0.000 0.486 119 L N 2.019 123.251 121.223 0.014 0.000 2.418 119 L HA 0.268 4.607 4.340 -0.002 0.000 0.274 119 L C 1.060 177.943 176.870 0.022 0.000 1.135 119 L CA -0.049 54.799 54.840 0.013 0.000 0.870 119 L CB 0.018 42.074 42.059 -0.004 0.000 1.154 119 L HN 0.741 nan 8.230 nan 0.000 0.462 120 K N 2.050 122.474 120.400 0.041 0.000 2.358 120 K HA 0.225 4.544 4.320 -0.002 0.000 0.200 120 K C -0.113 176.516 176.600 0.049 0.000 1.030 120 K CA 0.125 56.449 56.287 0.061 0.000 1.097 120 K CB 0.696 33.240 32.500 0.074 0.000 0.862 120 K HN 0.646 nan 8.250 nan 0.000 0.534 121 C N 0.286 119.609 119.300 0.039 0.000 3.279 121 C HA 0.543 5.002 4.460 -0.002 0.000 0.386 121 C C -0.890 174.123 174.990 0.040 0.000 1.081 121 C CA -0.902 58.136 59.018 0.033 0.000 1.192 121 C CB 0.752 28.567 27.740 0.124 0.000 1.552 121 C HN 0.461 nan 8.230 nan 0.000 0.559 122 A N 3.069 125.898 122.820 0.016 0.000 2.366 122 A HA 0.532 4.851 4.320 -0.002 0.000 0.249 122 A C 0.114 177.730 177.584 0.052 0.000 1.084 122 A CA 0.127 52.175 52.037 0.019 0.000 0.794 122 A CB 0.238 19.240 19.000 0.003 0.000 1.034 122 A HN 1.073 nan 8.150 nan 0.000 0.491 123 Q N 1.029 120.780 119.800 -0.083 0.000 2.534 123 Q HA 0.266 4.604 4.340 -0.002 0.000 0.223 123 Q C -0.200 175.684 176.000 -0.194 0.000 1.239 123 Q CA 0.235 55.828 55.803 -0.350 0.000 0.936 123 Q CB -0.562 27.947 28.738 -0.383 0.000 1.457 123 Q HN 0.707 nan 8.270 nan 0.000 0.547 124 Y N 1.091 121.381 120.300 -0.015 0.000 2.490 124 Y HA 0.288 4.836 4.550 -0.002 0.000 0.281 124 Y C -0.449 175.800 175.900 0.583 0.000 1.174 124 Y CA -1.078 57.183 58.100 0.268 0.000 1.295 124 Y CB -0.323 38.181 38.460 0.074 0.000 1.062 124 Y HN 0.409 nan 8.280 nan 0.000 0.522 125 W N 0.857 122.106 121.300 -0.086 0.000 2.864 125 W HA 0.760 5.419 4.660 -0.002 0.000 0.343 125 W C -3.088 173.389 176.519 -0.070 0.000 1.109 125 W CA -3.296 54.017 57.345 -0.053 0.000 1.192 125 W CB 0.819 30.112 29.460 -0.278 0.000 1.426 125 W HN -0.331 nan 8.180 nan 0.000 0.529 126 P HA 0.056 nan 4.420 nan 0.000 0.271 126 P C -0.373 176.923 177.300 -0.007 0.000 1.216 126 P CA 0.375 63.441 63.100 -0.057 0.000 0.771 126 P CB 1.734 33.416 31.700 -0.030 0.000 0.864 127 Q N 1.049 120.793 119.800 -0.094 0.000 2.356 127 Q HA 0.122 4.461 4.340 -0.002 0.000 0.205 127 Q C 0.140 176.148 176.000 0.014 0.000 0.901 127 Q CA 0.590 56.382 55.803 -0.019 0.000 0.938 127 Q CB 0.432 29.111 28.738 -0.098 0.000 1.081 127 Q HN 0.471 nan 8.270 nan 0.000 0.517 128 K N -0.049 120.345 120.400 -0.010 0.000 2.471 128 K HA 0.176 4.494 4.320 -0.002 0.000 0.252 128 K C -0.360 176.236 176.600 -0.008 0.000 0.938 128 K CA -0.346 55.937 56.287 -0.007 0.000 0.796 128 K CB 1.879 34.364 32.500 -0.024 0.000 1.161 128 K HN -0.151 nan 8.250 nan 0.000 0.425 129 E N 1.725 121.925 120.200 0.001 0.000 2.113 129 E HA -0.303 4.046 4.350 -0.002 0.000 0.210 129 E C 1.534 178.124 176.600 -0.017 0.000 1.040 129 E CA 2.142 58.539 56.400 -0.003 0.000 0.847 129 E CB 0.120 29.820 29.700 -0.000 0.000 0.755 129 E HN 0.648 nan 8.360 nan 0.000 0.459 130 E N 0.483 120.671 120.200 -0.020 0.000 2.409 130 E HA -0.137 4.211 4.350 -0.002 0.000 0.198 130 E C -0.008 176.568 176.600 -0.039 0.000 1.024 130 E CA 0.790 57.173 56.400 -0.028 0.000 0.861 130 E CB 0.104 29.789 29.700 -0.025 0.000 0.788 130 E HN 0.006 nan 8.360 nan 0.000 0.521 131 K N 2.831 123.203 120.400 -0.046 0.000 2.423 131 K HA 0.131 4.450 4.320 -0.002 0.000 0.234 131 K C 0.146 176.699 176.600 -0.078 0.000 1.051 131 K CA -0.264 55.985 56.287 -0.064 0.000 1.021 131 K CB 1.044 33.503 32.500 -0.068 0.000 1.474 131 K HN 0.238 nan 8.250 nan 0.000 0.474 132 E N 3.235 123.384 120.200 -0.085 0.000 2.318 132 E HA 0.274 4.623 4.350 -0.002 0.000 0.265 132 E C -0.385 176.119 176.600 -0.160 0.000 1.069 132 E CA -0.401 55.936 56.400 -0.106 0.000 0.893 132 E CB 1.102 30.747 29.700 -0.090 0.000 1.076 132 E HN 0.242 nan 8.360 nan 0.000 0.414 133 M N 1.506 120.973 119.600 -0.223 0.000 2.423 133 M HA 0.414 4.892 4.480 -0.002 0.000 0.335 133 M C -0.314 175.695 176.300 -0.485 0.000 1.177 133 M CA -0.858 54.209 55.300 -0.390 0.000 1.038 133 M CB 1.346 33.639 32.600 -0.512 0.000 1.641 133 M HN 0.328 nan 8.290 nan 0.000 0.455 134 I N 2.755 123.002 120.570 -0.538 0.000 2.447 134 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 134 I C -1.236 174.579 176.117 -0.503 0.000 1.023 134 I CA -0.443 60.612 61.300 -0.409 0.000 1.083 134 I CB 1.262 39.138 38.000 -0.205 0.000 1.245 134 I HN 0.565 nan 8.210 nan 0.000 0.434 135 F N 4.892 124.836 119.950 -0.010 0.000 2.313 135 F HA 0.358 4.884 4.527 -0.002 0.000 0.369 135 F C 1.587 177.387 175.800 -0.000 0.000 1.109 135 F CA -0.471 57.538 58.000 0.015 0.000 1.132 135 F CB 0.693 39.734 39.000 0.068 0.000 1.291 135 F HN 0.500 nan 8.300 nan 0.000 0.496 136 E N 1.106 121.363 120.200 0.096 0.000 2.150 136 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 136 E C 1.568 178.213 176.600 0.074 0.000 0.985 136 E CA 1.340 57.774 56.400 0.057 0.000 0.814 136 E CB 0.055 29.767 29.700 0.019 0.000 0.752 136 E HN 0.672 nan 8.360 nan 0.000 0.466 137 D N 0.248 120.706 120.400 0.098 0.000 2.144 137 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 137 D C 1.766 178.127 176.300 0.101 0.000 0.984 137 D CA 1.733 55.787 54.000 0.089 0.000 0.834 137 D CB -0.632 40.216 40.800 0.081 0.000 0.955 137 D HN 0.207 nan 8.370 nan 0.000 0.465 138 T N -4.148 110.480 114.554 0.122 0.000 3.134 138 T HA 0.155 4.503 4.350 -0.002 0.000 0.260 138 T C 0.398 175.131 174.700 0.055 0.000 1.027 138 T CA -0.184 61.975 62.100 0.098 0.000 0.913 138 T CB -0.672 68.264 68.868 0.114 0.000 1.046 138 T HN 0.040 nan 8.240 nan 0.000 0.553 139 N N 0.812 119.548 118.700 0.061 0.000 2.688 139 N HA -0.130 4.609 4.740 -0.002 0.000 0.258 139 N C -1.136 174.363 175.510 -0.019 0.000 1.016 139 N CA 0.399 53.457 53.050 0.013 0.000 0.747 139 N CB -1.699 36.773 38.487 -0.024 0.000 0.895 139 N HN 0.713 nan 8.380 nan 0.000 0.543 140 L N -0.102 121.164 121.223 0.070 0.000 2.381 140 L HA 0.496 4.835 4.340 -0.002 0.000 0.268 140 L C 0.228 177.161 176.870 0.106 0.000 0.997 140 L CA -0.855 54.027 54.840 0.071 0.000 0.818 140 L CB 2.084 44.246 42.059 0.171 0.000 1.310 140 L HN 0.102 nan 8.230 nan 0.000 0.416 141 K N 2.700 123.107 120.400 0.011 0.000 2.270 141 K HA 0.702 5.020 4.320 -0.002 0.000 0.255 141 K C -1.811 174.758 176.600 -0.052 0.000 0.936 141 K CA -0.648 55.613 56.287 -0.043 0.000 0.809 141 K CB 1.981 34.444 32.500 -0.062 0.000 1.131 141 K HN 0.390 nan 8.250 nan 0.000 0.427 142 L N 2.812 123.974 121.223 -0.103 0.000 2.385 142 L HA 0.527 4.866 4.340 -0.002 0.000 0.273 142 L C -1.455 175.344 176.870 -0.120 0.000 0.990 142 L CA 0.111 54.860 54.840 -0.152 0.000 0.821 142 L CB 2.334 44.245 42.059 -0.246 0.000 1.279 142 L HN 0.702 nan 8.230 nan 0.000 0.412 143 T N 4.998 119.498 114.554 -0.090 0.000 2.861 143 T HA 0.476 4.825 4.350 -0.002 0.000 0.287 143 T C -1.053 173.631 174.700 -0.027 0.000 1.003 143 T CA -0.411 61.657 62.100 -0.053 0.000 0.977 143 T CB 1.566 70.411 68.868 -0.038 0.000 0.996 143 T HN 0.521 nan 8.240 nan 0.000 0.448 144 L N 4.595 125.817 121.223 -0.002 0.000 2.313 144 L HA 0.361 4.700 4.340 -0.002 0.000 0.282 144 L C 0.508 177.388 176.870 0.016 0.000 1.092 144 L CA -0.004 54.853 54.840 0.029 0.000 0.831 144 L CB -0.131 41.965 42.059 0.062 0.000 1.159 144 L HN 0.606 nan 8.230 nan 0.000 0.442 145 I N 2.400 122.980 120.570 0.016 0.000 2.810 145 I HA 0.185 4.354 4.170 -0.002 0.000 0.262 145 I C 0.750 176.877 176.117 0.016 0.000 1.131 145 I CA 1.089 62.397 61.300 0.013 0.000 1.453 145 I CB -0.680 37.327 38.000 0.011 0.000 1.161 145 I HN 0.810 nan 8.210 nan 0.000 0.444 146 S N 0.742 116.454 115.700 0.021 0.000 2.633 146 S HA 0.472 4.940 4.470 -0.002 0.000 0.271 146 S C -1.234 173.381 174.600 0.025 0.000 1.112 146 S CA -0.897 57.315 58.200 0.021 0.000 0.828 146 S CB 1.936 65.145 63.200 0.014 0.000 1.086 146 S HN 0.312 nan 8.310 nan 0.000 0.461 147 E N 0.310 120.525 120.200 0.024 0.000 2.390 147 E HA 0.638 4.987 4.350 -0.002 0.000 0.277 147 E C -2.087 174.517 176.600 0.006 0.000 0.939 147 E CA -0.842 55.572 56.400 0.024 0.000 0.769 147 E CB 1.953 31.686 29.700 0.055 0.000 1.251 147 E HN 0.420 nan 8.360 nan 0.000 0.450 148 D N 2.716 123.112 120.400 -0.005 0.000 2.420 148 D HA 0.307 4.946 4.640 -0.002 0.000 0.255 148 D C -0.868 175.386 176.300 -0.077 0.000 1.185 148 D CA -0.483 53.499 54.000 -0.029 0.000 0.904 148 D CB 0.637 41.431 40.800 -0.009 0.000 1.102 148 D HN 0.506 nan 8.370 nan 0.000 0.534 149 I N 3.188 123.706 120.570 -0.087 0.000 2.416 149 I HA 0.199 4.367 4.170 -0.002 0.000 0.288 149 I C 0.989 176.975 176.117 -0.217 0.000 1.051 149 I CA -0.033 61.185 61.300 -0.136 0.000 1.375 149 I CB 0.696 38.642 38.000 -0.090 0.000 1.407 149 I HN 0.031 nan 8.210 nan 0.000 0.516 150 K N 3.311 123.498 120.400 -0.354 0.000 2.372 150 K HA 0.456 4.775 4.320 -0.002 0.000 0.251 150 K C 0.763 177.099 176.600 -0.440 0.000 1.055 150 K CA -0.778 55.242 56.287 -0.444 0.000 0.879 150 K CB 1.718 33.799 32.500 -0.698 0.000 1.384 150 K HN 0.492 nan 8.250 nan 0.000 0.465 151 S N 0.591 116.007 115.700 -0.474 0.000 2.456 151 S HA -0.258 4.210 4.470 -0.002 0.000 0.232 151 S C 1.909 176.314 174.600 -0.324 0.000 1.046 151 S CA 2.163 60.126 58.200 -0.394 0.000 1.175 151 S CB -0.729 62.179 63.200 -0.487 0.000 1.129 151 S HN 0.668 nan 8.310 nan 0.000 0.420 152 Y N 1.135 121.354 120.300 -0.136 0.000 2.482 152 Y HA 0.498 5.047 4.550 -0.002 0.000 0.270 152 Y C 0.575 176.334 175.900 -0.235 0.000 1.152 152 Y CA -1.078 56.905 58.100 -0.195 0.000 1.292 152 Y CB -0.793 37.592 38.460 -0.125 0.000 1.070 152 Y HN 0.530 nan 8.280 nan 0.000 0.528 153 Y N -2.744 117.478 120.300 -0.129 0.000 2.689 153 Y HA 0.799 5.347 4.550 -0.002 0.000 0.333 153 Y C -1.159 174.729 175.900 -0.020 0.000 1.208 153 Y CA -2.016 56.046 58.100 -0.064 0.000 1.055 153 Y CB 1.135 39.740 38.460 0.241 0.000 1.304 153 Y HN -0.236 nan 8.280 nan 0.000 0.455 154 T N 1.856 116.494 114.554 0.140 0.000 2.893 154 T HA 0.660 5.009 4.350 -0.002 0.000 0.293 154 T C -1.526 173.304 174.700 0.216 0.000 1.027 154 T CA -0.689 61.439 62.100 0.047 0.000 0.988 154 T CB 1.838 70.690 68.868 -0.026 0.000 1.043 154 T HN 0.627 nan 8.240 nan 0.000 0.461 155 V N 3.667 123.650 119.914 0.114 0.000 2.540 155 V HA 0.626 4.745 4.120 -0.002 0.000 0.302 155 V C -0.280 175.775 176.094 -0.066 0.000 1.035 155 V CA -0.923 61.357 62.300 -0.034 0.000 0.873 155 V CB 1.866 33.674 31.823 -0.025 0.000 0.992 155 V HN 0.732 nan 8.190 nan 0.000 0.428 156 R N 3.232 123.667 120.500 -0.108 0.000 2.750 156 R HA 0.619 4.958 4.340 -0.002 0.000 0.281 156 R C -1.215 175.056 176.300 -0.048 0.000 0.972 156 R CA -0.859 55.224 56.100 -0.027 0.000 0.912 156 R CB 2.480 32.803 30.300 0.038 0.000 1.187 156 R HN 0.666 nan 8.270 nan 0.000 0.464 157 Q N 2.758 122.548 119.800 -0.017 0.000 2.307 157 Q HA 0.491 4.830 4.340 -0.002 0.000 0.262 157 Q C -0.744 175.260 176.000 0.007 0.000 0.961 157 Q CA -0.507 55.290 55.803 -0.010 0.000 0.882 157 Q CB 2.047 30.784 28.738 -0.002 0.000 1.264 157 Q HN 0.341 nan 8.270 nan 0.000 0.446 158 L N 1.206 122.435 121.223 0.011 0.000 2.354 158 L HA 0.530 4.868 4.340 -0.002 0.000 0.264 158 L C -0.462 176.405 176.870 -0.005 0.000 1.008 158 L CA -0.812 54.024 54.840 -0.007 0.000 0.819 158 L CB 2.323 44.361 42.059 -0.036 0.000 1.339 158 L HN 0.610 nan 8.230 nan 0.000 0.420 159 E N 2.160 122.347 120.200 -0.021 0.000 2.155 159 E HA 0.450 4.798 4.350 -0.002 0.000 0.264 159 E C -1.676 174.915 176.600 -0.014 0.000 0.886 159 E CA -0.760 55.643 56.400 0.005 0.000 0.752 159 E CB 1.823 31.531 29.700 0.012 0.000 1.133 159 E HN 0.385 nan 8.360 nan 0.000 0.414 160 L N 4.299 125.552 121.223 0.051 0.000 2.296 160 L HA 0.454 4.793 4.340 -0.002 0.000 0.286 160 L C -0.900 176.091 176.870 0.202 0.000 1.023 160 L CA -0.133 54.760 54.840 0.089 0.000 0.812 160 L CB 1.459 43.643 42.059 0.208 0.000 1.223 160 L HN 0.657 nan 8.230 nan 0.000 0.421 161 E N 3.887 124.129 120.200 0.071 0.000 2.222 161 E HA 0.253 4.601 4.350 -0.002 0.000 0.267 161 E C -1.169 175.295 176.600 -0.226 0.000 0.884 161 E CA -0.809 55.596 56.400 0.007 0.000 0.764 161 E CB 1.236 30.933 29.700 -0.005 0.000 1.169 161 E HN 0.627 nan 8.360 nan 0.000 0.413 162 N N 5.478 123.881 118.700 -0.495 0.000 2.415 162 N HA 0.083 4.821 4.740 -0.002 0.000 0.246 162 N C 0.763 176.093 175.510 -0.301 0.000 1.078 162 N CA 0.036 52.666 53.050 -0.700 0.000 0.942 162 N CB 0.715 38.529 38.487 -1.121 0.000 1.140 162 N HN 0.688 nan 8.380 nan 0.000 0.501 163 L N 2.308 123.407 121.223 -0.208 0.000 2.275 163 L HA -0.116 4.223 4.340 -0.002 0.000 0.215 163 L C 1.846 178.660 176.870 -0.094 0.000 1.119 163 L CA 0.882 55.654 54.840 -0.114 0.000 0.790 163 L CB -0.260 41.752 42.059 -0.079 0.000 0.919 163 L HN 0.494 nan 8.230 nan 0.000 0.443 164 T N -1.319 113.164 114.554 -0.119 0.000 2.770 164 T HA -0.137 4.212 4.350 -0.002 0.000 0.263 164 T C 1.901 176.570 174.700 -0.051 0.000 1.039 164 T CA 1.967 64.022 62.100 -0.075 0.000 1.142 164 T CB -0.176 68.646 68.868 -0.076 0.000 0.868 164 T HN 0.524 nan 8.240 nan 0.000 0.435 165 T N -1.242 113.273 114.554 -0.065 0.000 3.037 165 T HA 0.158 4.507 4.350 -0.002 0.000 0.252 165 T C 0.991 175.694 174.700 0.005 0.000 1.073 165 T CA 0.200 62.295 62.100 -0.008 0.000 1.091 165 T CB -0.046 68.846 68.868 0.039 0.000 0.935 165 T HN 0.365 nan 8.240 nan 0.000 0.488 166 Q N 0.115 119.900 119.800 -0.025 0.000 2.429 166 Q HA -0.162 4.177 4.340 -0.002 0.000 0.232 166 Q C -0.238 175.790 176.000 0.047 0.000 0.724 166 Q CA 0.784 56.587 55.803 -0.001 0.000 1.287 166 Q CB -1.559 27.184 28.738 0.008 0.000 1.429 166 Q HN 0.821 nan 8.270 nan 0.000 0.721 167 E N 1.489 121.742 120.200 0.089 0.000 2.289 167 E HA 0.269 4.618 4.350 -0.002 0.000 0.278 167 E C 0.131 176.916 176.600 0.308 0.000 1.032 167 E CA 0.472 57.005 56.400 0.222 0.000 0.854 167 E CB 0.829 30.751 29.700 0.370 0.000 1.046 167 E HN 0.219 nan 8.360 nan 0.000 0.409 168 T N 2.401 117.110 114.554 0.259 0.000 2.950 168 T HA 0.631 4.980 4.350 -0.002 0.000 0.288 168 T C -0.360 174.484 174.700 0.240 0.000 1.035 168 T CA -0.868 61.383 62.100 0.253 0.000 1.028 168 T CB 1.647 70.593 68.868 0.131 0.000 1.109 168 T HN 0.522 nan 8.240 nan 0.000 0.514 169 R N 0.280 120.909 120.500 0.216 0.000 2.643 169 R HA 0.368 4.707 4.340 -0.002 0.000 0.269 169 R C -1.624 174.725 176.300 0.080 0.000 1.037 169 R CA -0.651 55.504 56.100 0.093 0.000 0.894 169 R CB 1.993 32.276 30.300 -0.028 0.000 1.238 169 R HN 0.919 nan 8.270 nan 0.000 0.459 170 E N 4.081 124.303 120.200 0.037 0.000 2.109 170 E HA 0.296 4.644 4.350 -0.002 0.000 0.278 170 E C -1.130 175.489 176.600 0.031 0.000 0.954 170 E CA -0.588 55.833 56.400 0.035 0.000 0.779 170 E CB 0.859 30.575 29.700 0.028 0.000 1.093 170 E HN 0.303 nan 8.360 nan 0.000 0.401 171 I N 4.777 125.386 120.570 0.064 0.000 2.412 171 I HA 0.251 4.420 4.170 -0.002 0.000 0.296 171 I C -0.322 175.853 176.117 0.097 0.000 0.987 171 I CA -0.522 60.843 61.300 0.108 0.000 1.180 171 I CB 1.535 39.681 38.000 0.243 0.000 1.340 171 I HN 0.560 nan 8.210 nan 0.000 0.455 172 L N 5.281 126.560 121.223 0.093 0.000 2.289 172 L HA 0.390 4.729 4.340 -0.002 0.000 0.285 172 L C -0.057 176.826 176.870 0.021 0.000 1.049 172 L CA -0.505 54.322 54.840 -0.022 0.000 0.804 172 L CB 0.733 42.772 42.059 -0.032 0.000 1.195 172 L HN 0.566 nan 8.230 nan 0.000 0.428 173 H N 3.831 122.756 119.070 -0.243 0.000 2.581 173 H HA 0.310 4.864 4.556 -0.002 0.000 0.308 173 H C -1.365 173.783 175.328 -0.300 0.000 1.040 173 H CA -0.678 55.278 56.048 -0.153 0.000 1.231 173 H CB 0.817 30.476 29.762 -0.172 0.000 1.396 173 H HN 0.376 nan 8.280 nan 0.000 0.467 174 F N 4.562 124.459 119.950 -0.087 0.000 2.313 174 F HA 0.142 4.667 4.527 -0.002 0.000 0.369 174 F C 0.425 176.332 175.800 0.178 0.000 1.109 174 F CA -0.445 57.592 58.000 0.061 0.000 1.132 174 F CB 0.411 39.334 39.000 -0.129 0.000 1.291 174 F HN 0.563 nan 8.300 nan 0.000 0.496 175 H N 3.949 123.093 119.070 0.124 0.000 2.661 175 H HA 0.193 4.747 4.556 -0.002 0.000 0.290 175 H C -1.155 174.218 175.328 0.075 0.000 1.082 175 H CA -0.892 55.128 56.048 -0.047 0.000 1.234 175 H CB 0.582 30.180 29.762 -0.272 0.000 1.387 175 H HN 0.627 nan 8.280 nan 0.000 0.476 176 Y N 5.033 125.252 120.300 -0.135 0.000 2.436 176 Y HA 0.006 4.555 4.550 -0.002 0.000 0.343 176 Y C 1.055 176.909 175.900 -0.076 0.000 1.008 176 Y CA 0.349 58.188 58.100 -0.435 0.000 1.241 176 Y CB 0.931 38.877 38.460 -0.857 0.000 1.153 176 Y HN 0.717 nan 8.280 nan 0.000 0.521 177 T N -1.501 112.846 114.554 -0.345 0.000 3.054 177 T HA 0.011 4.359 4.350 -0.002 0.000 0.255 177 T C 0.858 175.451 174.700 -0.178 0.000 1.035 177 T CA 0.533 62.462 62.100 -0.284 0.000 0.941 177 T CB -0.216 68.418 68.868 -0.389 0.000 1.026 177 T HN 0.658 nan 8.240 nan 0.000 0.533 178 T N -2.065 112.295 114.554 -0.323 0.000 3.228 178 T HA 0.223 4.572 4.350 -0.002 0.000 0.278 178 T C 0.012 174.727 174.700 0.026 0.000 1.014 178 T CA -0.874 61.128 62.100 -0.164 0.000 0.904 178 T CB -0.367 68.376 68.868 -0.207 0.000 1.110 178 T HN 0.468 nan 8.240 nan 0.000 0.541 179 W N 4.977 126.328 121.300 0.084 0.000 2.303 179 W HA 0.281 4.939 4.660 -0.003 0.000 0.318 179 W C -2.344 174.163 176.519 -0.021 0.000 1.362 179 W CA -2.366 55.045 57.345 0.111 0.000 1.234 179 W CB 0.801 30.321 29.460 0.101 0.000 1.248 179 W HN 0.146 nan 8.180 nan 0.000 0.546 180 P HA -0.077 nan 4.420 nan 0.000 0.268 180 P C 0.615 177.955 177.300 0.068 0.000 1.208 180 P CA 0.390 63.434 63.100 -0.093 0.000 0.777 180 P CB 1.270 32.833 31.700 -0.230 0.000 0.875 181 D N 0.636 121.034 120.400 -0.003 0.000 2.104 181 D HA -0.094 4.544 4.640 -0.002 0.000 0.194 181 D C 0.493 176.573 176.300 -0.367 0.000 0.994 181 D CA 1.683 55.572 54.000 -0.184 0.000 0.830 181 D CB -0.067 40.599 40.800 -0.225 0.000 0.959 181 D HN 0.369 nan 8.370 nan 0.000 0.452 182 F N -1.024 118.943 119.950 0.028 0.000 2.579 182 F HA 0.479 5.004 4.527 -0.002 0.000 0.324 182 F C 1.291 177.071 175.800 -0.033 0.000 1.058 182 F CA -0.365 57.642 58.000 0.011 0.000 0.944 182 F CB 1.868 40.862 39.000 -0.010 0.000 1.245 182 F HN 0.113 nan 8.300 nan 0.000 0.477 183 G N 0.332 109.230 108.800 0.162 0.000 2.601 183 G HA2 0.056 4.015 3.960 -0.002 0.000 0.252 183 G HA3 0.056 4.015 3.960 -0.002 0.000 0.252 183 G C -1.046 173.773 174.900 -0.135 0.000 1.294 183 G CA -0.371 44.727 45.100 -0.004 0.000 0.912 183 G HN 1.544 nan 8.290 nan 0.000 0.574 184 V N -3.816 115.884 119.914 -0.358 0.000 3.141 184 V HA 0.888 5.007 4.120 -0.002 0.000 0.312 184 V C -2.521 173.030 176.094 -0.905 0.000 1.157 184 V CA -1.785 60.011 62.300 -0.840 0.000 1.041 184 V CB 1.524 32.844 31.823 -0.839 0.000 1.071 184 V HN 0.828 nan 8.190 nan 0.000 0.441 185 P HA 0.256 nan 4.420 nan 0.000 0.267 185 P C 0.312 177.405 177.300 -0.344 0.000 1.200 185 P CA 0.180 62.843 63.100 -0.730 0.000 0.772 185 P CB 0.691 31.969 31.700 -0.704 0.000 0.855 186 E N 0.094 120.188 120.200 -0.177 0.000 2.072 186 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 186 E C 0.470 177.084 176.600 0.023 0.000 0.985 186 E CA 1.108 57.470 56.400 -0.063 0.000 0.801 186 E CB 0.053 29.723 29.700 -0.050 0.000 0.750 186 E HN 0.303 nan 8.360 nan 0.000 0.452 187 S N -0.332 115.385 115.700 0.028 0.000 2.478 187 S HA 0.245 4.714 4.470 -0.002 0.000 0.312 187 S C -2.141 172.546 174.600 0.144 0.000 1.094 187 S CA -1.758 56.480 58.200 0.064 0.000 1.081 187 S CB 1.271 64.478 63.200 0.012 0.000 1.007 187 S HN -0.080 nan 8.310 nan 0.000 0.475 188 P HA 0.058 nan 4.420 nan 0.000 0.237 188 P C 1.316 178.659 177.300 0.072 0.000 1.178 188 P CA 0.574 63.729 63.100 0.092 0.000 0.766 188 P CB -0.048 31.458 31.700 -0.323 0.000 0.876 189 A N 2.164 124.984 122.820 0.000 0.000 1.882 189 A HA -0.290 4.028 4.320 -0.002 0.000 0.220 189 A C 2.529 180.058 177.584 -0.092 0.000 1.253 189 A CA 3.377 55.380 52.037 -0.058 0.000 0.664 189 A CB -1.716 17.249 19.000 -0.058 0.000 0.838 189 A HN 0.449 nan 8.150 nan 0.000 0.460 190 S N -1.894 113.700 115.700 -0.177 0.000 2.428 190 S HA -0.094 4.374 4.470 -0.002 0.000 0.230 190 S C 1.771 176.447 174.600 0.127 0.000 1.014 190 S CA 1.313 59.254 58.200 -0.431 0.000 0.957 190 S CB -0.609 61.937 63.200 -1.090 0.000 0.784 190 S HN 0.519 nan 8.310 nan 0.000 0.499 191 F N 2.404 122.397 119.950 0.072 0.000 2.146 191 F HA 0.182 4.708 4.527 -0.002 0.000 0.298 191 F C 1.852 177.649 175.800 -0.005 0.000 1.096 191 F CA 0.762 58.801 58.000 0.066 0.000 1.275 191 F CB -0.451 38.605 39.000 0.093 0.000 1.008 191 F HN 0.141 nan 8.300 nan 0.000 0.480 192 L N 0.048 121.197 121.223 -0.123 0.000 2.056 192 L HA -0.256 4.083 4.340 -0.002 0.000 0.207 192 L C 2.307 178.875 176.870 -0.504 0.000 1.078 192 L CA 1.245 55.782 54.840 -0.505 0.000 0.749 192 L CB -0.852 40.959 42.059 -0.413 0.000 0.901 192 L HN 0.141 nan 8.230 nan 0.000 0.433 193 N N -0.001 118.634 118.700 -0.109 0.000 2.104 193 N HA -0.251 4.488 4.740 -0.002 0.000 0.190 193 N C 1.782 177.325 175.510 0.055 0.000 1.024 193 N CA 1.527 54.640 53.050 0.106 0.000 0.853 193 N CB -0.486 38.180 38.487 0.299 0.000 1.008 193 N HN 0.233 nan 8.380 nan 0.000 0.424 194 F N 1.946 121.830 119.950 -0.109 0.000 2.102 194 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 194 F C 2.197 177.830 175.800 -0.278 0.000 1.105 194 F CA 0.708 58.572 58.000 -0.228 0.000 1.239 194 F CB -0.489 38.542 39.000 0.052 0.000 0.991 194 F HN -0.057 nan 8.300 nan 0.000 0.474 195 L N 0.122 121.106 121.223 -0.399 0.000 1.989 195 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 195 L C 2.226 178.826 176.870 -0.449 0.000 1.071 195 L CA 2.027 56.539 54.840 -0.546 0.000 0.749 195 L CB -1.416 40.145 42.059 -0.830 0.000 0.890 195 L HN 0.231 nan 8.230 nan 0.000 0.431 196 F N -0.271 119.531 119.950 -0.247 0.000 2.161 196 F HA -0.253 4.273 4.527 -0.002 0.000 0.300 196 F C 2.484 178.163 175.800 -0.201 0.000 1.089 196 F CA 1.049 58.942 58.000 -0.177 0.000 1.282 196 F CB -0.339 38.610 39.000 -0.086 0.000 1.010 196 F HN 0.137 nan 8.300 nan 0.000 0.485 197 K N 0.962 121.311 120.400 -0.085 0.000 2.097 197 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 197 K C 1.704 178.076 176.600 -0.380 0.000 1.049 197 K CA 1.240 57.442 56.287 -0.142 0.000 0.933 197 K CB -0.638 31.741 32.500 -0.201 0.000 0.717 197 K HN 0.100 nan 8.250 nan 0.000 0.442 198 V N 0.745 120.225 119.914 -0.722 0.000 2.358 198 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 198 V C 2.356 178.145 176.094 -0.509 0.000 1.047 198 V CA 1.890 63.541 62.300 -1.082 0.000 1.035 198 V CB -0.459 30.829 31.823 -0.892 0.000 0.658 198 V HN 0.288 nan 8.190 nan 0.000 0.452 199 R N 0.093 120.433 120.500 -0.267 0.000 2.080 199 R HA -0.211 4.128 4.340 -0.002 0.000 0.236 199 R C 2.354 178.610 176.300 -0.073 0.000 1.137 199 R CA 1.973 58.004 56.100 -0.116 0.000 0.943 199 R CB -0.416 29.878 30.300 -0.010 0.000 0.846 199 R HN 0.583 nan 8.270 nan 0.000 0.431 200 E N 0.268 120.441 120.200 -0.046 0.000 2.187 200 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 200 E C 1.920 178.537 176.600 0.028 0.000 1.004 200 E CA 1.704 58.106 56.400 0.003 0.000 0.813 200 E CB -0.049 29.673 29.700 0.036 0.000 0.736 200 E HN 0.392 nan 8.360 nan 0.000 0.468 201 S N -1.078 114.633 115.700 0.019 0.000 2.515 201 S HA 0.037 4.505 4.470 -0.002 0.000 0.231 201 S C 1.697 176.358 174.600 0.101 0.000 0.987 201 S CA 0.581 58.853 58.200 0.120 0.000 0.936 201 S CB 0.289 63.657 63.200 0.280 0.000 0.766 201 S HN 0.410 nan 8.310 nan 0.000 0.528 202 G N 0.461 109.292 108.800 0.052 0.000 2.176 202 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.253 202 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.253 202 G C 0.899 175.888 174.900 0.148 0.000 0.979 202 G CA 0.434 45.591 45.100 0.094 0.000 0.641 202 G HN 0.573 nan 8.290 nan 0.000 0.530 203 S N -0.298 115.436 115.700 0.057 0.000 2.447 203 S HA 0.106 4.575 4.470 -0.002 0.000 0.233 203 S C 2.050 176.661 174.600 0.018 0.000 1.006 203 S CA 1.153 59.372 58.200 0.032 0.000 0.957 203 S CB -0.103 63.106 63.200 0.015 0.000 0.773 203 S HN 0.515 nan 8.310 nan 0.000 0.507 204 L N 0.999 122.210 121.223 -0.020 0.000 2.592 204 L HA 0.185 4.524 4.340 -0.002 0.000 0.227 204 L C 0.290 177.120 176.870 -0.067 0.000 1.127 204 L CA -0.041 54.762 54.840 -0.062 0.000 0.884 204 L CB -0.084 41.926 42.059 -0.081 0.000 1.065 204 L HN 0.073 nan 8.230 nan 0.000 0.457 205 S N 0.391 116.088 115.700 -0.004 0.000 2.565 205 S HA 0.184 4.653 4.470 -0.002 0.000 0.274 205 S C -1.448 173.120 174.600 -0.053 0.000 1.309 205 S CA -0.999 57.182 58.200 -0.033 0.000 1.043 205 S CB 1.437 64.620 63.200 -0.029 0.000 0.939 205 S HN -0.070 nan 8.310 nan 0.000 0.504 206 P HA -0.210 nan 4.420 nan 0.000 0.217 206 P C 1.343 178.576 177.300 -0.113 0.000 1.148 206 P CA 1.010 64.054 63.100 -0.093 0.000 0.834 206 P CB 0.032 31.679 31.700 -0.089 0.000 0.783 207 E N -1.705 118.384 120.200 -0.186 0.000 2.516 207 E HA -0.129 4.220 4.350 -0.002 0.000 0.199 207 E C 0.271 176.677 176.600 -0.325 0.000 1.069 207 E CA 0.938 57.180 56.400 -0.264 0.000 0.876 207 E CB -0.579 28.923 29.700 -0.331 0.000 0.843 207 E HN 0.369 nan 8.360 nan 0.000 0.530 208 H N -0.042 118.993 119.070 -0.058 0.000 2.737 208 H HA 0.524 5.079 4.556 -0.002 0.000 0.358 208 H C 0.418 175.701 175.328 -0.074 0.000 1.187 208 H CA -0.346 55.665 56.048 -0.062 0.000 1.221 208 H CB 1.357 31.090 29.762 -0.049 0.000 1.799 208 H HN 0.111 nan 8.280 nan 0.000 0.568 209 G N 0.924 109.769 108.800 0.074 0.000 2.667 209 G HA2 0.190 4.149 3.960 -0.002 0.000 0.250 209 G HA3 0.190 4.149 3.960 -0.002 0.000 0.250 209 G C -2.273 172.612 174.900 -0.026 0.000 1.212 209 G CA -0.880 44.212 45.100 -0.013 0.000 0.874 209 G HN 0.354 nan 8.290 nan 0.000 0.561 210 P HA 0.085 nan 4.420 nan 0.000 0.269 210 P C 0.294 177.566 177.300 -0.046 0.000 1.209 210 P CA -0.229 62.826 63.100 -0.074 0.000 0.776 210 P CB 1.219 32.868 31.700 -0.084 0.000 0.876 211 V N 3.970 123.871 119.914 -0.022 0.000 2.872 211 V HA -0.006 4.112 4.120 -0.002 0.000 0.307 211 V C -0.035 176.083 176.094 0.040 0.000 1.072 211 V CA 0.097 62.414 62.300 0.029 0.000 1.148 211 V CB 0.857 32.734 31.823 0.089 0.000 0.954 211 V HN 0.219 nan 8.190 nan 0.000 0.490 212 V N 7.341 127.264 119.914 0.014 0.000 2.370 212 V HA 0.414 4.533 4.120 -0.002 0.000 0.279 212 V C -0.071 176.048 176.094 0.042 0.000 1.029 212 V CA -0.278 62.011 62.300 -0.018 0.000 0.870 212 V CB 1.449 33.178 31.823 -0.158 0.000 0.984 212 V HN 0.682 nan 8.190 nan 0.000 0.451 213 V N 5.480 125.421 119.914 0.045 0.000 2.628 213 V HA 0.765 4.884 4.120 -0.002 0.000 0.306 213 V C -0.575 175.538 176.094 0.032 0.000 1.045 213 V CA -0.573 61.708 62.300 -0.032 0.000 0.905 213 V CB 1.871 33.680 31.823 -0.023 0.000 0.997 213 V HN 1.201 nan 8.190 nan 0.000 0.436 214 H N 1.308 120.354 119.070 -0.040 0.000 3.060 214 H HA 0.734 5.289 4.556 -0.002 0.000 0.330 214 H C -0.443 174.848 175.328 -0.061 0.000 1.305 214 H CA -0.367 55.660 56.048 -0.035 0.000 1.209 214 H CB 0.827 30.584 29.762 -0.009 0.000 1.913 214 H HN 0.734 nan 8.280 nan 0.000 0.534 215 C N 0.038 119.407 119.300 0.115 0.000 3.612 215 C HA 0.661 5.120 4.460 -0.002 0.000 0.105 215 C C 1.909 177.007 174.990 0.179 0.000 2.515 215 C CA 0.361 59.404 59.018 0.041 0.000 1.830 215 C CB 0.853 28.503 27.740 -0.150 0.000 3.181 215 C HN 0.814 nan 8.230 nan 0.000 0.407 216 S N 0.104 115.855 115.700 0.086 0.000 2.444 216 S HA 0.272 4.741 4.470 -0.002 0.000 0.223 216 S C 1.832 176.568 174.600 0.226 0.000 1.054 216 S CA 1.111 59.402 58.200 0.152 0.000 0.947 216 S CB -0.556 62.749 63.200 0.175 0.000 0.850 216 S HN 0.924 nan 8.310 nan 0.000 0.527 217 A N -0.171 122.763 122.820 0.190 0.000 2.147 217 A HA 0.519 4.838 4.320 -0.002 0.000 0.211 217 A C 1.512 179.152 177.584 0.092 0.000 1.160 217 A CA 0.880 53.039 52.037 0.204 0.000 0.781 217 A CB -0.752 18.268 19.000 0.033 0.000 0.842 217 A HN 1.339 nan 8.150 nan 0.000 0.475 218 G N -0.096 108.736 108.800 0.053 0.000 2.225 218 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.264 218 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.264 218 G C 0.566 175.470 174.900 0.006 0.000 1.060 218 G CA 0.815 45.938 45.100 0.038 0.000 0.833 218 G HN 1.447 nan 8.290 nan 0.000 0.498 219 I N -5.546 115.015 120.570 -0.015 0.000 5.183 219 I HA 0.402 4.571 4.170 -0.002 0.000 0.343 219 I C 1.645 177.752 176.117 -0.017 0.000 1.230 219 I CA 0.825 62.118 61.300 -0.010 0.000 1.473 219 I CB -0.321 37.675 38.000 -0.006 0.000 1.569 219 I HN 0.102 nan 8.210 nan 0.000 0.544 220 G N 2.058 110.822 108.800 -0.060 0.000 2.624 220 G HA2 0.034 3.993 3.960 -0.002 0.000 0.216 220 G HA3 0.034 3.993 3.960 -0.002 0.000 0.216 220 G C 1.548 176.364 174.900 -0.139 0.000 1.274 220 G CA 0.514 45.565 45.100 -0.081 0.000 0.856 220 G HN 0.201 nan 8.290 nan 0.000 0.555 221 R N 0.462 120.772 120.500 -0.317 0.000 2.092 221 R HA 0.020 4.359 4.340 -0.002 0.000 0.231 221 R C 2.933 179.111 176.300 -0.203 0.000 1.119 221 R CA 1.303 57.087 56.100 -0.526 0.000 0.970 221 R CB -0.360 29.324 30.300 -1.027 0.000 0.864 221 R HN 0.270 nan 8.270 nan 0.000 0.440 222 S N 0.215 115.833 115.700 -0.136 0.000 2.399 222 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 222 S C 1.997 176.623 174.600 0.043 0.000 1.022 222 S CA 1.276 59.457 58.200 -0.032 0.000 0.983 222 S CB -0.314 62.863 63.200 -0.038 0.000 0.803 222 S HN 0.627 nan 8.310 nan 0.000 0.480 223 G N 1.718 110.529 108.800 0.018 0.000 2.404 223 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 223 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 223 G C 1.668 176.614 174.900 0.078 0.000 1.174 223 G CA 1.626 46.749 45.100 0.038 0.000 0.780 223 G HN 0.628 nan 8.290 nan 0.000 0.537 224 T N -1.399 113.233 114.554 0.131 0.000 2.788 224 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 224 T C 2.098 176.998 174.700 0.334 0.000 1.044 224 T CA 1.291 63.527 62.100 0.227 0.000 1.139 224 T CB -0.381 68.658 68.868 0.284 0.000 0.867 224 T HN 0.136 nan 8.240 nan 0.000 0.454 225 F N 1.661 121.747 119.950 0.227 0.000 2.031 225 F HA -0.051 4.475 4.527 -0.002 0.000 0.295 225 F C 2.639 178.377 175.800 -0.102 0.000 1.133 225 F CA 1.013 59.105 58.000 0.153 0.000 1.188 225 F CB -0.960 38.088 39.000 0.080 0.000 0.974 225 F HN 0.247 nan 8.300 nan 0.000 0.473 226 C N 0.312 119.517 119.300 -0.158 0.000 2.413 226 C HA -0.155 4.303 4.460 -0.002 0.000 0.277 226 C C 2.696 177.441 174.990 -0.409 0.000 1.265 226 C CA 1.016 59.644 59.018 -0.650 0.000 1.752 226 C CB -1.568 25.692 27.740 -0.800 0.000 1.998 226 C HN 0.655 nan 8.230 nan 0.000 0.489 227 L N 1.405 122.522 121.223 -0.178 0.000 2.156 227 L HA 0.053 4.392 4.340 -0.002 0.000 0.208 227 L C 2.485 179.298 176.870 -0.096 0.000 1.095 227 L CA 2.105 56.893 54.840 -0.086 0.000 0.770 227 L CB -0.712 41.346 42.059 -0.001 0.000 0.914 227 L HN 0.240 nan 8.230 nan 0.000 0.439 228 A N -0.736 122.013 122.820 -0.118 0.000 1.854 228 A HA -0.210 4.109 4.320 -0.002 0.000 0.214 228 A C 2.058 179.517 177.584 -0.207 0.000 1.192 228 A CA 1.534 53.485 52.037 -0.144 0.000 0.611 228 A CB -0.983 17.948 19.000 -0.116 0.000 0.832 228 A HN 0.515 nan 8.150 nan 0.000 0.442 229 D N -0.800 119.406 120.400 -0.323 0.000 2.103 229 D HA -0.146 4.493 4.640 -0.002 0.000 0.190 229 D C 1.983 178.234 176.300 -0.083 0.000 0.997 229 D CA 2.242 56.083 54.000 -0.264 0.000 0.833 229 D CB -0.391 40.226 40.800 -0.305 0.000 0.961 229 D HN 0.315 nan 8.370 nan 0.000 0.447 230 T N -0.858 113.689 114.554 -0.012 0.000 2.652 230 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 230 T C 2.234 176.933 174.700 -0.001 0.000 1.039 230 T CA 1.472 63.600 62.100 0.047 0.000 1.153 230 T CB -0.754 68.173 68.868 0.099 0.000 0.863 230 T HN 0.297 nan 8.240 nan 0.000 0.428 231 C N 0.870 120.152 119.300 -0.031 0.000 2.401 231 C HA -0.025 4.434 4.460 -0.002 0.000 0.276 231 C C 2.700 177.672 174.990 -0.031 0.000 1.233 231 C CA 0.560 59.555 59.018 -0.038 0.000 1.753 231 C CB -1.398 26.301 27.740 -0.068 0.000 2.029 231 C HN 0.528 nan 8.230 nan 0.000 0.478 232 L N -0.456 120.744 121.223 -0.039 0.000 2.093 232 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 232 L C 2.469 179.343 176.870 0.006 0.000 1.085 232 L CA 0.848 55.683 54.840 -0.009 0.000 0.755 232 L CB -0.540 41.520 42.059 0.001 0.000 0.904 232 L HN 0.297 nan 8.230 nan 0.000 0.435 233 L N -0.447 120.774 121.223 -0.003 0.000 2.093 233 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 233 L C 2.264 179.132 176.870 -0.002 0.000 1.085 233 L CA 1.639 56.478 54.840 -0.001 0.000 0.755 233 L CB -0.336 41.719 42.059 -0.007 0.000 0.904 233 L HN 0.123 nan 8.230 nan 0.000 0.435 234 L N -1.861 119.361 121.223 -0.001 0.000 2.056 234 L HA -0.204 4.134 4.340 -0.002 0.000 0.207 234 L C 2.438 179.307 176.870 -0.001 0.000 1.078 234 L CA 1.172 56.012 54.840 -0.000 0.000 0.749 234 L CB -0.404 41.657 42.059 0.003 0.000 0.901 234 L HN 0.269 nan 8.230 nan 0.000 0.433 235 M N -0.715 118.884 119.600 -0.002 0.000 2.358 235 M HA -0.204 4.275 4.480 -0.002 0.000 0.264 235 M C 1.379 177.679 176.300 0.000 0.000 1.064 235 M CA 1.328 56.627 55.300 -0.001 0.000 1.093 235 M CB -0.317 32.283 32.600 0.000 0.000 1.401 235 M HN 0.130 nan 8.290 nan 0.000 0.440 236 D N 0.039 120.439 120.400 -0.000 0.000 2.305 236 D HA -0.044 4.595 4.640 -0.002 0.000 0.206 236 D C 1.867 178.161 176.300 -0.009 0.000 0.974 236 D CA 0.922 54.919 54.000 -0.004 0.000 0.871 236 D CB 0.246 41.045 40.800 -0.002 0.000 0.947 236 D HN 0.198 nan 8.370 nan 0.000 0.516 237 K N -0.487 119.908 120.400 -0.008 0.000 2.276 237 K HA 0.133 4.452 4.320 -0.002 0.000 0.198 237 K C 0.525 177.121 176.600 -0.007 0.000 1.052 237 K CA -0.008 56.273 56.287 -0.009 0.000 0.984 237 K CB 0.556 33.050 32.500 -0.010 0.000 0.836 237 K HN -0.061 nan 8.250 nan 0.000 0.490 238 R N 0.753 121.250 120.500 -0.004 0.000 2.707 238 R HA 0.074 4.413 4.340 -0.002 0.000 0.270 238 R C 1.050 177.349 176.300 -0.003 0.000 1.083 238 R CA -0.006 56.093 56.100 -0.002 0.000 1.182 238 R CB 0.541 30.841 30.300 0.001 0.000 1.084 238 R HN -0.011 nan 8.270 nan 0.000 0.528 239 K N 0.354 120.753 120.400 -0.002 0.000 2.062 239 K HA -0.107 4.211 4.320 -0.002 0.000 0.205 239 K C 0.240 176.840 176.600 -0.001 0.000 1.051 239 K CA 1.079 57.364 56.287 -0.002 0.000 0.941 239 K CB 0.115 32.614 32.500 -0.001 0.000 0.719 239 K HN 0.405 nan 8.250 nan 0.000 0.440 240 D N -0.085 120.316 120.400 0.002 0.000 2.472 240 D HA 0.142 4.781 4.640 -0.002 0.000 0.234 240 D C -2.192 174.111 176.300 0.004 0.000 1.088 240 D CA -2.564 51.438 54.000 0.004 0.000 0.882 240 D CB 1.520 42.323 40.800 0.006 0.000 1.037 240 D HN -0.186 nan 8.370 nan 0.000 0.520 241 P HA -0.149 nan 4.420 nan 0.000 0.216 241 P C 1.199 178.503 177.300 0.006 0.000 1.150 241 P CA 1.079 64.181 63.100 0.004 0.000 0.837 241 P CB 0.130 31.832 31.700 0.003 0.000 0.786 242 S N -1.012 114.694 115.700 0.010 0.000 2.595 242 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 242 S C 1.611 176.221 174.600 0.016 0.000 0.974 242 S CA 0.882 59.091 58.200 0.015 0.000 0.942 242 S CB -1.374 61.837 63.200 0.019 0.000 0.766 242 S HN 0.226 nan 8.310 nan 0.000 0.536 243 S N 0.090 115.797 115.700 0.012 0.000 2.575 243 S HA 0.250 4.718 4.470 -0.002 0.000 0.215 243 S C 0.299 174.906 174.600 0.012 0.000 0.966 243 S CA -0.436 57.772 58.200 0.014 0.000 0.911 243 S CB -0.297 62.910 63.200 0.012 0.000 0.780 243 S HN 0.282 nan 8.310 nan 0.000 0.514 244 V N 3.283 123.201 119.914 0.006 0.000 2.405 244 V HA 0.280 4.399 4.120 -0.002 0.000 0.264 244 V C -0.043 176.047 176.094 -0.005 0.000 1.048 244 V CA -0.474 61.825 62.300 -0.001 0.000 0.966 244 V CB 0.795 32.611 31.823 -0.012 0.000 1.015 244 V HN 0.389 nan 8.190 nan 0.000 0.477 245 D N 4.510 124.913 120.400 0.004 0.000 2.412 245 D HA 0.205 4.844 4.640 -0.002 0.000 0.224 245 D C 0.983 177.277 176.300 -0.011 0.000 1.093 245 D CA -0.299 53.707 54.000 0.009 0.000 0.850 245 D CB 1.464 42.284 40.800 0.034 0.000 1.046 245 D HN 0.510 nan 8.370 nan 0.000 0.507 246 I N 4.059 124.583 120.570 -0.078 0.000 2.264 246 I HA -0.287 3.881 4.170 -0.002 0.000 0.248 246 I C 1.959 178.074 176.117 -0.003 0.000 1.111 246 I CA 1.199 62.428 61.300 -0.118 0.000 1.382 246 I CB 0.287 38.052 38.000 -0.392 0.000 1.060 246 I HN 0.323 nan 8.210 nan 0.000 0.418 247 K N 0.480 120.920 120.400 0.066 0.000 2.097 247 K HA -0.252 4.066 4.320 -0.002 0.000 0.206 247 K C 2.140 178.793 176.600 0.089 0.000 1.049 247 K CA 1.543 57.905 56.287 0.125 0.000 0.933 247 K CB -0.228 32.366 32.500 0.156 0.000 0.717 247 K HN 0.353 nan 8.250 nan 0.000 0.442 248 K N 1.396 121.837 120.400 0.067 0.000 2.057 248 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 248 K C 1.935 178.576 176.600 0.069 0.000 1.049 248 K CA 1.277 57.601 56.287 0.061 0.000 0.931 248 K CB 0.023 32.552 32.500 0.049 0.000 0.714 248 K HN -0.082 nan 8.250 nan 0.000 0.440 249 V N 1.797 121.747 119.914 0.059 0.000 2.358 249 V HA -0.225 3.893 4.120 -0.002 0.000 0.246 249 V C 2.378 178.527 176.094 0.092 0.000 1.047 249 V CA 1.392 63.733 62.300 0.069 0.000 1.035 249 V CB -0.547 31.300 31.823 0.040 0.000 0.658 249 V HN 0.358 nan 8.190 nan 0.000 0.452 250 L N 0.007 121.282 121.223 0.088 0.000 2.012 250 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 250 L C 2.194 179.139 176.870 0.125 0.000 1.073 250 L CA 1.935 56.842 54.840 0.111 0.000 0.748 250 L CB -0.695 41.442 42.059 0.130 0.000 0.891 250 L HN 0.220 nan 8.230 nan 0.000 0.431 251 L N -0.737 120.552 121.223 0.109 0.000 2.131 251 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 251 L C 2.534 179.479 176.870 0.125 0.000 1.092 251 L CA 1.306 56.206 54.840 0.100 0.000 0.759 251 L CB -0.511 41.589 42.059 0.069 0.000 0.903 251 L HN 0.355 nan 8.230 nan 0.000 0.435 252 E N 0.538 120.825 120.200 0.146 0.000 2.072 252 E HA -0.194 4.155 4.350 -0.002 0.000 0.190 252 E C 2.241 179.036 176.600 0.326 0.000 0.982 252 E CA 1.418 57.938 56.400 0.201 0.000 0.803 252 E CB -0.108 29.708 29.700 0.194 0.000 0.755 252 E HN 0.312 nan 8.360 nan 0.000 0.453 253 M N -0.171 119.606 119.600 0.294 0.000 2.159 253 M HA -0.065 4.413 4.480 -0.002 0.000 0.263 253 M C 2.080 178.606 176.300 0.377 0.000 1.063 253 M CA 1.268 56.787 55.300 0.364 0.000 1.110 253 M CB -0.183 32.537 32.600 0.200 0.000 1.374 253 M HN -0.002 nan 8.290 nan 0.000 0.411 254 R N 0.414 121.073 120.500 0.264 0.000 2.357 254 R HA -0.065 4.273 4.340 -0.002 0.000 0.202 254 R C 1.572 178.079 176.300 0.345 0.000 1.047 254 R CA 0.629 56.890 56.100 0.268 0.000 1.034 254 R CB -0.129 30.283 30.300 0.187 0.000 0.875 254 R HN 0.444 nan 8.270 nan 0.000 0.473 255 K N -0.682 119.868 120.400 0.249 0.000 2.305 255 K HA -0.001 4.317 4.320 -0.002 0.000 0.199 255 K C 0.970 177.650 176.600 0.133 0.000 1.047 255 K CA 0.857 57.219 56.287 0.124 0.000 0.976 255 K CB 0.245 32.589 32.500 -0.259 0.000 0.765 255 K HN 0.107 nan 8.250 nan 0.000 0.474 256 F N 0.253 120.479 119.950 0.460 0.000 2.656 256 F HA 0.205 4.730 4.527 -0.002 0.000 0.291 256 F C 0.709 176.673 175.800 0.273 0.000 1.122 256 F CA -0.162 58.059 58.000 0.368 0.000 1.427 256 F CB 0.560 39.689 39.000 0.214 0.000 1.125 256 F HN -0.212 nan 8.300 nan 0.000 0.583 257 R N 1.004 121.716 120.500 0.353 0.000 2.563 257 R HA 0.350 4.688 4.340 -0.002 0.000 0.262 257 R C -0.820 175.433 176.300 -0.078 0.000 1.128 257 R CA -0.707 55.331 56.100 -0.104 0.000 0.969 257 R CB 1.229 31.512 30.300 -0.029 0.000 1.251 257 R HN 0.120 nan 8.270 nan 0.000 0.442 258 M N 2.247 121.614 119.600 -0.388 0.000 2.252 258 M HA 0.328 4.807 4.480 -0.002 0.000 0.333 258 M C 1.007 177.304 176.300 -0.004 0.000 1.111 258 M CA 1.370 56.621 55.300 -0.082 0.000 1.140 258 M CB 0.599 33.122 32.600 -0.127 0.000 1.538 258 M HN 0.823 nan 8.290 nan 0.000 0.448 259 G N 2.329 111.166 108.800 0.061 0.000 2.200 259 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.267 259 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.267 259 G C 0.049 175.004 174.900 0.092 0.000 0.993 259 G CA 0.374 45.519 45.100 0.074 0.000 0.701 259 G HN 0.813 nan 8.290 nan 0.000 0.524 260 L N 0.673 121.950 121.223 0.090 0.000 2.667 260 L HA 0.157 4.496 4.340 -0.002 0.000 0.278 260 L C 1.015 177.969 176.870 0.140 0.000 1.217 260 L CA 0.169 55.065 54.840 0.092 0.000 0.935 260 L CB -0.051 42.066 42.059 0.096 0.000 1.193 260 L HN 0.315 nan 8.230 nan 0.000 0.493 261 I N 3.103 123.749 120.570 0.126 0.000 6.895 261 I HA -0.199 3.969 4.170 -0.002 0.000 0.126 261 I C 0.934 177.191 176.117 0.233 0.000 1.832 261 I CA 0.188 61.589 61.300 0.168 0.000 2.037 261 I CB -0.745 37.404 38.000 0.247 0.000 3.561 261 I HN 0.849 nan 8.210 nan 0.000 0.169 262 Q N 2.044 121.907 119.800 0.105 0.000 2.311 262 Q HA 0.035 4.374 4.340 -0.002 0.000 0.203 262 Q C 1.216 177.208 176.000 -0.013 0.000 0.954 262 Q CA 1.765 57.629 55.803 0.102 0.000 0.885 262 Q CB 0.595 29.340 28.738 0.012 0.000 0.963 262 Q HN 0.896 nan 8.270 nan 0.000 0.471 263 T N -5.467 108.911 114.554 -0.293 0.000 2.865 263 T HA 0.643 4.992 4.350 -0.002 0.000 0.294 263 T C 0.697 174.822 174.700 -0.958 0.000 1.119 263 T CA -0.235 61.512 62.100 -0.588 0.000 1.007 263 T CB 1.552 70.270 68.868 -0.249 0.000 1.225 263 T HN -0.089 nan 8.240 nan 0.000 0.515 264 A N 0.223 122.552 122.820 -0.817 0.000 2.067 264 A HA 0.054 4.372 4.320 -0.002 0.000 0.219 264 A C 1.703 179.098 177.584 -0.315 0.000 1.158 264 A CA 1.778 53.535 52.037 -0.466 0.000 0.661 264 A CB -1.188 17.745 19.000 -0.112 0.000 0.801 264 A HN 0.937 nan 8.150 nan 0.000 0.452 265 D N -0.701 119.534 120.400 -0.276 0.000 2.103 265 D HA -0.116 4.522 4.640 -0.002 0.000 0.199 265 D C 2.279 178.486 176.300 -0.155 0.000 0.978 265 D CA 1.297 55.160 54.000 -0.230 0.000 0.829 265 D CB -0.074 40.634 40.800 -0.154 0.000 0.981 265 D HN 0.547 nan 8.370 nan 0.000 0.464 266 Q N -0.275 119.468 119.800 -0.094 0.000 2.084 266 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 266 Q C 2.062 178.122 176.000 0.101 0.000 0.978 266 Q CA 0.622 56.458 55.803 0.054 0.000 0.844 266 Q CB -0.091 28.679 28.738 0.053 0.000 0.898 266 Q HN 0.251 nan 8.270 nan 0.000 0.426 267 L N 1.140 122.380 121.223 0.030 0.000 1.989 267 L HA -0.215 4.123 4.340 -0.002 0.000 0.211 267 L C 2.427 179.362 176.870 0.109 0.000 1.071 267 L CA 1.877 56.825 54.840 0.181 0.000 0.749 267 L CB -0.492 41.739 42.059 0.287 0.000 0.890 267 L HN 0.067 nan 8.230 nan 0.000 0.431 268 R N -1.609 118.668 120.500 -0.372 0.000 2.091 268 R HA -0.262 4.077 4.340 -0.002 0.000 0.238 268 R C 2.372 178.614 176.300 -0.097 0.000 1.136 268 R CA 2.051 57.656 56.100 -0.825 0.000 0.959 268 R CB -0.621 28.866 30.300 -1.356 0.000 0.856 268 R HN 0.410 nan 8.270 nan 0.000 0.437 269 F N 1.161 121.013 119.950 -0.163 0.000 2.134 269 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 269 F C 2.217 178.028 175.800 0.018 0.000 1.097 269 F CA 1.804 59.752 58.000 -0.086 0.000 1.264 269 F CB -0.350 38.562 39.000 -0.146 0.000 1.001 269 F HN -0.017 nan 8.300 nan 0.000 0.479 270 S N -0.485 115.260 115.700 0.075 0.000 2.359 270 S HA -0.237 4.232 4.470 -0.002 0.000 0.224 270 S C 1.809 176.411 174.600 0.004 0.000 1.035 270 S CA 1.547 59.765 58.200 0.031 0.000 1.018 270 S CB -0.819 62.468 63.200 0.145 0.000 0.876 270 S HN 0.454 nan 8.310 nan 0.000 0.448 271 Y N 1.826 122.141 120.300 0.024 0.000 2.097 271 Y HA -0.129 4.419 4.550 -0.002 0.000 0.282 271 Y C 2.243 178.058 175.900 -0.141 0.000 1.152 271 Y CA 1.088 59.236 58.100 0.080 0.000 1.136 271 Y CB -0.682 38.033 38.460 0.424 0.000 0.975 271 Y HN 0.149 nan 8.280 nan 0.000 0.498 272 L N -1.070 120.113 121.223 -0.068 0.000 2.043 272 L HA -0.322 4.017 4.340 -0.002 0.000 0.212 272 L C 2.621 179.289 176.870 -0.338 0.000 1.075 272 L CA 1.300 55.953 54.840 -0.312 0.000 0.752 272 L CB -0.868 41.017 42.059 -0.289 0.000 0.891 272 L HN 0.273 nan 8.230 nan 0.000 0.432 273 A N -0.679 121.879 122.820 -0.438 0.000 1.898 273 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 273 A C 2.305 179.767 177.584 -0.203 0.000 1.181 273 A CA 1.594 53.418 52.037 -0.354 0.000 0.620 273 A CB -0.702 18.096 19.000 -0.337 0.000 0.819 273 A HN 0.194 nan 8.150 nan 0.000 0.442 274 V N 0.261 120.073 119.914 -0.169 0.000 2.270 274 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 274 V C 2.431 178.471 176.094 -0.090 0.000 1.043 274 V CA 2.031 64.259 62.300 -0.120 0.000 1.014 274 V CB -0.672 31.074 31.823 -0.129 0.000 0.645 274 V HN 0.571 nan 8.190 nan 0.000 0.447 275 I N 0.033 120.537 120.570 -0.111 0.000 2.208 275 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 275 I C 2.615 178.691 176.117 -0.070 0.000 1.097 275 I CA 1.855 63.099 61.300 -0.094 0.000 1.363 275 I CB -0.277 37.624 38.000 -0.165 0.000 1.051 275 I HN 0.369 nan 8.210 nan 0.000 0.413 276 E N 1.259 121.400 120.200 -0.097 0.000 2.072 276 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 276 E C 2.161 178.772 176.600 0.018 0.000 0.982 276 E CA 1.523 57.891 56.400 -0.054 0.000 0.803 276 E CB -0.522 29.117 29.700 -0.102 0.000 0.755 276 E HN 0.364 nan 8.360 nan 0.000 0.453 277 G N 0.133 108.935 108.800 0.002 0.000 2.448 277 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 277 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 277 G C 1.641 176.652 174.900 0.184 0.000 1.127 277 G CA 0.954 46.127 45.100 0.121 0.000 0.766 277 G HN 0.428 nan 8.290 nan 0.000 0.552 278 A N 0.974 123.847 122.820 0.090 0.000 1.898 278 A HA 0.059 4.378 4.320 -0.002 0.000 0.216 278 A C 1.997 179.639 177.584 0.097 0.000 1.181 278 A CA 1.304 53.388 52.037 0.078 0.000 0.620 278 A CB -0.230 18.787 19.000 0.030 0.000 0.819 278 A HN 0.333 nan 8.150 nan 0.000 0.442 279 K N -1.887 118.574 120.400 0.103 0.000 2.878 279 K HA 0.143 4.462 4.320 -0.002 0.000 0.242 279 K C -0.024 176.700 176.600 0.208 0.000 0.985 279 K CA 0.308 56.660 56.287 0.109 0.000 1.168 279 K CB -0.310 32.245 32.500 0.091 0.000 0.993 279 K HN 0.569 nan 8.250 nan 0.000 0.476 280 F N -1.414 118.544 119.950 0.013 0.000 3.043 280 F HA 0.220 4.746 4.527 -0.002 0.000 0.400 280 F C 0.817 176.583 175.800 -0.056 0.000 1.022 280 F CA -0.252 57.747 58.000 -0.001 0.000 1.005 280 F CB 0.671 39.703 39.000 0.052 0.000 1.338 280 F HN -0.107 nan 8.300 nan 0.000 0.543 281 I N 2.316 122.951 120.570 0.108 0.000 3.291 281 I HA -0.136 4.032 4.170 -0.002 0.000 0.279 281 I C 1.683 177.745 176.117 -0.091 0.000 1.294 281 I CA 0.976 62.273 61.300 -0.004 0.000 1.428 281 I CB -0.066 37.960 38.000 0.045 0.000 1.070 281 I HN 0.295 nan 8.210 nan 0.000 0.478 282 M N -2.751 116.786 119.600 -0.105 0.000 2.251 282 M HA 0.476 4.954 4.480 -0.002 0.000 0.308 282 M C 1.205 177.410 176.300 -0.159 0.000 0.967 282 M CA 0.871 56.103 55.300 -0.113 0.000 1.103 282 M CB 1.363 33.925 32.600 -0.062 0.000 1.815 282 M HN 0.066 nan 8.290 nan 0.000 0.623 283 G N 0.617 109.282 108.800 -0.224 0.000 4.077 283 G HA2 0.152 4.110 3.960 -0.002 0.000 0.199 283 G HA3 0.152 4.110 3.960 -0.002 0.000 0.199 283 G C -0.329 174.459 174.900 -0.187 0.000 1.302 283 G CA 0.520 45.474 45.100 -0.243 0.000 0.918 283 G HN 0.827 nan 8.290 nan 0.000 0.369 284 D N 0.000 120.347 120.400 -0.088 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683