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 2aim_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 P HA -0.354 nan 4.420 nan 0.000 0.299 2 P C 0.191 177.598 177.300 0.177 0.000 1.970 2 P CA -0.106 63.070 63.100 0.128 0.000 1.766 2 P CB 0.380 32.105 31.700 0.041 0.000 0.236 3 A N -1.766 121.113 122.820 0.099 0.000 2.821 3 A HA -0.432 nan 4.320 nan 0.000 0.370 3 A C -1.458 176.178 177.584 0.086 0.000 1.684 3 A CA 2.084 54.154 52.037 0.056 0.000 0.999 3 A CB -0.489 18.506 19.000 -0.009 0.000 1.490 3 A HN 0.212 8.391 8.150 0.048 0.000 0.672 4 A N -4.595 118.183 122.820 -0.069 0.000 2.574 4 A HA 0.681 nan 4.320 nan 0.000 0.297 4 A C -1.833 175.438 177.584 -0.522 0.000 1.062 4 A CA -0.541 51.309 52.037 -0.313 0.000 0.686 4 A CB 3.055 21.923 19.000 -0.220 0.000 1.285 4 A HN -0.544 7.554 8.150 -0.087 0.000 0.403 5 V N 0.323 119.742 119.914 -0.825 0.000 2.668 5 V HA 0.340 nan 4.120 nan 0.000 0.304 5 V C -2.593 173.173 176.094 -0.546 0.000 1.071 5 V CA -0.170 61.702 62.300 -0.714 0.000 0.894 5 V CB 3.996 35.331 31.823 -0.814 0.000 1.008 5 V HN 0.665 8.246 8.190 -1.016 0.000 0.425 6 D N 5.282 125.428 120.400 -0.423 0.000 2.505 6 D HA 0.461 nan 4.640 nan 0.000 0.250 6 D C 0.072 176.255 176.300 -0.196 0.000 1.164 6 D CA -1.527 52.343 54.000 -0.215 0.000 0.870 6 D CB 1.345 42.073 40.800 -0.120 0.000 1.160 6 D HN -0.129 7.986 8.370 -0.426 0.000 0.549 7 W N 5.193 126.504 121.300 0.018 0.000 2.699 7 W HA -0.205 nan 4.660 nan 0.000 0.249 7 W C 0.994 177.525 176.519 0.019 0.000 1.280 7 W CA 1.880 59.251 57.345 0.043 0.000 1.345 7 W CB 0.327 29.842 29.460 0.092 0.000 1.128 7 W HN 0.764 9.060 8.180 0.193 0.000 0.642 8 R N -1.538 119.067 120.500 0.176 0.000 2.092 8 R HA -0.374 nan 4.340 nan 0.000 0.231 8 R C 2.242 178.560 176.300 0.031 0.000 1.119 8 R CA 3.255 59.400 56.100 0.074 0.000 0.970 8 R CB -0.366 29.916 30.300 -0.030 0.000 0.864 8 R HN -0.353 8.208 8.270 0.136 -0.210 0.440 9 A N -2.069 120.751 122.820 0.000 0.000 2.239 9 A HA -0.018 nan 4.320 nan 0.000 0.209 9 A C 0.764 178.356 177.584 0.014 0.000 1.171 9 A CA 1.512 53.538 52.037 -0.018 0.000 0.768 9 A CB -0.448 18.517 19.000 -0.059 0.000 0.790 9 A HN -0.450 7.689 8.150 -0.018 0.000 0.478 10 R N -1.839 118.710 120.500 0.082 0.000 2.552 10 R HA 0.107 nan 4.340 nan 0.000 0.314 10 R C -0.111 176.290 176.300 0.167 0.000 1.041 10 R CA -1.315 54.891 56.100 0.175 0.000 1.076 10 R CB -0.205 30.300 30.300 0.341 0.000 1.290 10 R HN -0.486 7.648 8.270 0.116 0.206 0.563 11 G N -1.720 107.089 108.800 0.014 0.000 2.180 11 G HA2 -0.379 nan 3.960 nan 0.000 0.263 11 G HA3 -0.379 nan 3.960 nan 0.000 0.263 11 G C -0.524 174.029 174.900 -0.579 0.000 0.989 11 G CA 0.868 45.855 45.100 -0.189 0.000 0.692 11 G HN -0.227 8.007 8.290 0.024 0.071 0.526 12 A N -2.443 120.201 122.820 -0.294 0.000 2.275 12 A HA 0.225 nan 4.320 nan 0.000 0.212 12 A C -1.015 176.497 177.584 -0.120 0.000 1.201 12 A CA -0.110 51.726 52.037 -0.336 0.000 0.843 12 A CB 0.873 19.985 19.000 0.186 0.000 0.873 12 A HN -0.587 7.530 8.150 0.011 0.039 0.492 13 V N -2.385 117.495 119.914 -0.057 0.000 2.588 13 V HA 0.101 nan 4.120 nan 0.000 0.304 13 V C 0.365 176.480 176.094 0.034 0.000 1.042 13 V CA -1.310 61.020 62.300 0.049 0.000 0.877 13 V CB 1.978 33.895 31.823 0.157 0.000 0.996 13 V HN -0.620 7.456 8.190 -0.093 0.057 0.425 14 T N 2.918 117.503 114.554 0.051 0.000 2.788 14 T HA 0.158 nan 4.350 nan 0.000 0.287 14 T C 0.249 175.000 174.700 0.086 0.000 1.007 14 T CA -1.498 60.632 62.100 0.050 0.000 1.005 14 T CB 1.151 70.047 68.868 0.047 0.000 1.012 14 T HN 0.237 8.514 8.240 0.061 0.000 0.530 15 A N 0.076 122.943 122.820 0.078 0.000 2.475 15 A HA -0.000 nan 4.320 nan 0.000 0.239 15 A C -0.181 177.455 177.584 0.086 0.000 1.087 15 A CA 0.659 52.754 52.037 0.096 0.000 0.779 15 A CB 0.494 19.538 19.000 0.074 0.000 1.036 15 A HN 0.255 8.442 8.150 0.060 0.000 0.506 16 V N -0.166 119.800 119.914 0.086 0.000 2.637 16 V HA -0.102 nan 4.120 nan 0.000 0.296 16 V C 0.212 176.319 176.094 0.022 0.000 1.046 16 V CA 0.375 62.686 62.300 0.018 0.000 1.066 16 V CB -0.970 30.860 31.823 0.011 0.000 0.968 16 V HN 0.335 8.596 8.190 0.119 0.000 0.483 17 K N 5.552 125.953 120.400 0.001 0.000 2.393 17 K HA 0.334 nan 4.320 nan 0.000 0.241 17 K C -2.089 174.429 176.600 -0.137 0.000 1.055 17 K CA -1.314 54.973 56.287 -0.000 0.000 0.951 17 K CB 2.271 34.867 32.500 0.160 0.000 1.285 17 K HN 0.386 8.629 8.250 -0.011 0.000 0.500 18 D N -1.999 118.284 120.400 -0.195 0.000 2.620 18 D HA 0.221 nan 4.640 nan 0.000 0.252 18 D C -0.028 175.994 176.300 -0.463 0.000 1.207 18 D CA -1.316 52.530 54.000 -0.257 0.000 0.884 18 D CB 1.009 41.766 40.800 -0.072 0.000 1.262 18 D HN 0.041 8.336 8.370 -0.126 0.000 0.552 19 Q N 2.763 122.172 119.800 -0.652 0.000 2.172 19 Q HA -0.146 nan 4.340 nan 0.000 0.200 19 Q C 1.441 177.434 176.000 -0.012 0.000 0.964 19 Q CA 0.877 56.357 55.803 -0.538 0.000 0.855 19 Q CB 0.831 29.265 28.738 -0.506 0.000 0.918 19 Q HN 0.541 8.512 8.270 -0.498 0.000 0.444 20 G N 0.252 109.031 108.800 -0.035 0.000 2.569 20 G HA2 -0.505 nan 3.960 nan 0.000 0.259 20 G HA3 -0.505 nan 3.960 nan 0.000 0.259 20 G C -0.203 174.698 174.900 0.001 0.000 1.263 20 G CA 0.239 45.349 45.100 0.017 0.000 0.928 20 G HN -0.456 7.984 8.290 -0.095 -0.207 0.572 21 Q N 0.356 120.165 119.800 0.016 0.000 2.500 21 Q HA -0.048 nan 4.340 nan 0.000 0.213 21 Q C 0.559 176.576 176.000 0.029 0.000 0.974 21 Q CA 0.546 56.347 55.803 -0.004 0.000 0.918 21 Q CB -0.066 28.668 28.738 -0.007 0.000 0.980 21 Q HN -0.084 8.205 8.270 0.032 0.000 0.505 22 c N -0.691 117.962 118.600 0.087 0.000 2.536 22 c HA 0.105 nan 4.570 nan 0.000 0.396 22 c C 1.010 175.182 174.090 0.136 0.000 1.279 22 c CA -0.784 55.615 56.329 0.117 0.000 2.148 22 c CB 0.723 43.343 42.510 0.182 0.000 2.584 22 c HN -0.796 7.413 8.230 0.119 0.093 0.579 23 G N 6.025 114.912 108.800 0.145 0.000 3.458 23 G HA2 0.126 nan 3.960 nan 0.000 0.256 23 G HA3 0.126 nan 3.960 nan 0.000 0.256 23 G C -1.389 173.713 174.900 0.336 0.000 0.938 23 G CA 0.108 45.321 45.100 0.189 0.000 1.890 23 G HN 0.145 8.506 8.290 0.119 0.000 0.639 24 S N -0.077 115.782 115.700 0.266 0.000 2.601 24 S HA 0.260 nan 4.470 nan 0.000 0.244 24 S C 1.052 175.622 174.600 -0.050 0.000 1.001 24 S CA -0.498 57.754 58.200 0.086 0.000 0.984 24 S CB 0.317 63.622 63.200 0.175 0.000 0.842 24 S HN -0.466 7.907 8.310 0.217 0.066 0.474 25 C N -0.067 119.308 119.300 0.125 0.000 2.411 25 C HA -0.062 nan 4.460 nan 0.000 0.279 25 C C 1.849 176.799 174.990 -0.067 0.000 1.288 25 C CA 2.165 61.201 59.018 0.029 0.000 1.764 25 C CB -1.794 25.958 27.740 0.019 0.000 1.974 25 C HN 0.497 8.804 8.230 0.236 0.064 0.498 26 W N 0.523 121.789 121.300 -0.058 0.000 2.342 26 W HA -0.368 nan 4.660 nan 0.000 0.297 26 W C 1.149 177.577 176.519 -0.152 0.000 1.213 26 W CA 1.590 58.855 57.345 -0.133 0.000 1.251 26 W CB -1.334 28.043 29.460 -0.138 0.000 1.136 26 W HN -0.424 7.939 8.180 0.333 0.017 0.526 27 A N 0.733 122.862 122.820 -1.151 0.000 1.930 27 A HA -0.247 nan 4.320 nan 0.000 0.215 27 A C 2.034 179.208 177.584 -0.682 0.000 1.176 27 A CA 2.605 53.944 52.037 -1.163 0.000 0.632 27 A CB -0.833 17.254 19.000 -1.522 0.000 0.819 27 A HN -0.346 6.736 8.150 -1.558 0.133 0.445 28 F N -1.532 118.131 119.950 -0.479 0.000 2.134 28 F HA -0.389 nan 4.527 nan 0.000 0.299 28 F C 1.993 177.644 175.800 -0.248 0.000 1.097 28 F CA 4.112 61.916 58.000 -0.327 0.000 1.264 28 F CB -0.264 38.556 39.000 -0.301 0.000 1.001 28 F HN -0.351 7.808 8.300 -0.117 0.071 0.479 29 S N -0.302 115.346 115.700 -0.086 0.000 2.348 29 S HA -0.475 nan 4.470 nan 0.000 0.221 29 S C 1.924 176.486 174.600 -0.064 0.000 1.033 29 S CA 3.657 61.806 58.200 -0.086 0.000 1.010 29 S CB -0.158 62.969 63.200 -0.122 0.000 0.891 29 S HN 0.192 8.444 8.310 -0.096 0.000 0.442 30 A N 1.707 124.429 122.820 -0.164 0.000 1.858 30 A HA -0.261 nan 4.320 nan 0.000 0.216 30 A C 2.202 179.792 177.584 0.010 0.000 1.190 30 A CA 3.140 55.071 52.037 -0.177 0.000 0.617 30 A CB -0.714 18.012 19.000 -0.458 0.000 0.827 30 A HN -0.328 7.686 8.150 -0.227 0.000 0.443 31 I N -2.664 117.824 120.570 -0.136 0.000 2.226 31 I HA -0.411 nan 4.170 nan 0.000 0.245 31 I C 2.201 178.293 176.117 -0.041 0.000 1.100 31 I CA 1.483 62.713 61.300 -0.116 0.000 1.374 31 I CB -1.325 36.505 38.000 -0.283 0.000 1.057 31 I HN 0.205 8.256 8.210 -0.264 0.000 0.413 32 G N -0.718 108.058 108.800 -0.040 0.000 2.440 32 G HA2 -0.472 nan 3.960 nan 0.000 0.218 32 G HA3 -0.472 nan 3.960 nan 0.000 0.218 32 G C 1.111 176.050 174.900 0.064 0.000 1.154 32 G CA 2.301 47.410 45.100 0.016 0.000 0.767 32 G HN 0.353 8.595 8.290 -0.080 0.000 0.552 33 N N 1.213 119.971 118.700 0.096 0.000 2.084 33 N HA -0.240 nan 4.740 nan 0.000 0.190 33 N C 1.997 177.583 175.510 0.126 0.000 1.030 33 N CA 3.467 56.596 53.050 0.130 0.000 0.849 33 N CB 0.412 39.028 38.487 0.214 0.000 1.012 33 N HN -0.324 8.105 8.380 0.090 0.004 0.423 34 V N 0.977 120.978 119.914 0.146 0.000 2.332 34 V HA -0.481 nan 4.120 nan 0.000 0.248 34 V C 2.025 178.207 176.094 0.147 0.000 1.055 34 V CA 4.247 66.624 62.300 0.127 0.000 1.038 34 V CB -0.936 30.944 31.823 0.095 0.000 0.651 34 V HN -0.137 8.084 8.190 0.171 0.072 0.450 35 E N -1.015 119.253 120.200 0.114 0.000 2.085 35 E HA -0.440 nan 4.350 nan 0.000 0.194 35 E C 2.266 178.999 176.600 0.222 0.000 0.994 35 E CA 3.420 59.912 56.400 0.153 0.000 0.801 35 E CB -0.288 29.466 29.700 0.089 0.000 0.743 35 E HN 0.205 8.610 8.360 0.075 0.000 0.453 36 C N -0.674 118.718 119.300 0.153 0.000 2.466 36 C HA -0.147 nan 4.460 nan 0.000 0.278 36 C C 2.437 177.508 174.990 0.135 0.000 1.288 36 C CA 3.841 62.934 59.018 0.126 0.000 1.722 36 C CB -1.652 26.106 27.740 0.030 0.000 2.017 36 C HN -0.436 7.856 8.230 0.119 0.008 0.488 37 Q N -0.718 119.156 119.800 0.123 0.000 2.084 37 Q HA -0.311 nan 4.340 nan 0.000 0.202 37 Q C 2.159 178.267 176.000 0.180 0.000 0.978 37 Q CA 2.556 58.422 55.803 0.104 0.000 0.844 37 Q CB -0.703 28.102 28.738 0.110 0.000 0.898 37 Q HN 0.024 8.368 8.270 0.123 0.000 0.426 38 W N 0.568 121.912 121.300 0.073 0.000 2.335 38 W HA -0.398 nan 4.660 nan 0.000 0.311 38 W C 1.859 178.486 176.519 0.179 0.000 1.213 38 W CA 2.778 60.191 57.345 0.112 0.000 1.274 38 W CB 0.130 29.632 29.460 0.071 0.000 1.148 38 W HN 0.222 8.650 8.180 0.415 0.000 0.498 39 F N -0.199 119.805 119.950 0.090 0.000 2.095 39 F HA -0.460 nan 4.527 nan 0.000 0.298 39 F C 1.867 177.612 175.800 -0.093 0.000 1.104 39 F CA 3.813 61.808 58.000 -0.009 0.000 1.232 39 F CB 0.018 39.047 39.000 0.049 0.000 0.987 39 F HN -0.680 7.899 8.300 0.465 0.000 0.475 40 L N -1.902 119.218 121.223 -0.171 0.000 2.275 40 L HA -0.325 nan 4.340 nan 0.000 0.215 40 L C 1.370 178.058 176.870 -0.304 0.000 1.119 40 L CA 1.972 56.638 54.840 -0.290 0.000 0.790 40 L CB -0.346 41.588 42.059 -0.207 0.000 0.919 40 L HN -0.161 8.121 8.230 0.086 0.000 0.443 41 A N -2.742 119.918 122.820 -0.266 0.000 2.265 41 A HA 0.036 nan 4.320 nan 0.000 0.213 41 A C 0.158 177.422 177.584 -0.533 0.000 1.255 41 A CA -0.137 51.723 52.037 -0.294 0.000 0.862 41 A CB -0.386 18.513 19.000 -0.169 0.000 0.852 41 A HN -0.176 7.735 8.150 -0.187 0.127 0.484 42 G N -2.111 106.331 108.800 -0.596 0.000 2.171 42 G HA2 -0.353 nan 3.960 nan 0.000 0.238 42 G HA3 -0.353 nan 3.960 nan 0.000 0.238 42 G C -1.093 173.346 174.900 -0.767 0.000 1.039 42 G CA -0.081 44.635 45.100 -0.640 0.000 0.759 42 G HN -0.065 7.687 8.290 -0.585 0.187 0.501 43 H N -0.044 118.687 119.070 -0.564 0.000 2.747 43 H HA 0.242 nan 4.556 nan 0.000 0.371 43 H C -2.396 172.842 175.328 -0.151 0.000 1.161 43 H CA -2.692 53.066 56.048 -0.483 0.000 1.167 43 H CB 2.147 31.245 29.762 -1.106 0.000 1.732 43 H HN -0.340 7.481 8.280 -0.579 0.112 0.544 44 P HA -0.036 nan 4.420 nan 0.000 0.271 44 P C -1.872 175.684 177.300 0.427 0.000 1.216 44 P CA -0.080 63.212 63.100 0.320 0.000 0.776 44 P CB 0.955 32.794 31.700 0.231 0.000 0.881 45 L N 1.281 122.767 121.223 0.439 0.000 2.534 45 L HA -0.009 nan 4.340 nan 0.000 0.271 45 L C -0.234 176.771 176.870 0.224 0.000 1.178 45 L CA 0.738 55.750 54.840 0.287 0.000 0.907 45 L CB 0.563 42.616 42.059 -0.011 0.000 1.164 45 L HN 0.027 8.520 8.230 0.439 0.000 0.482 46 T N 7.200 121.904 114.554 0.251 0.000 2.841 46 T HA 0.147 nan 4.350 nan 0.000 0.283 46 T C -1.401 173.359 174.700 0.099 0.000 1.000 46 T CA -1.019 61.180 62.100 0.165 0.000 0.977 46 T CB 2.406 71.382 68.868 0.179 0.000 0.979 46 T HN -0.132 8.311 8.240 0.338 0.000 0.446 47 N N 4.752 123.491 118.700 0.064 0.000 2.475 47 N HA 0.075 nan 4.740 nan 0.000 0.267 47 N C -0.930 174.583 175.510 0.006 0.000 1.169 47 N CA 0.825 53.894 53.050 0.032 0.000 0.947 47 N CB 0.460 38.967 38.487 0.033 0.000 1.061 47 N HN 0.245 8.667 8.380 0.070 0.000 0.466 48 L N 3.673 124.877 121.223 -0.032 0.000 2.304 48 L HA 0.593 nan 4.340 nan 0.000 0.268 48 L C -1.859 174.948 176.870 -0.104 0.000 1.010 48 L CA -1.577 53.225 54.840 -0.063 0.000 0.813 48 L CB 3.329 45.330 42.059 -0.096 0.000 1.315 48 L HN 0.334 8.892 8.230 -0.034 -0.349 0.445 49 S N -1.050 114.590 115.700 -0.100 0.000 2.411 49 S HA 0.040 nan 4.470 nan 0.000 0.294 49 S C 0.529 174.953 174.600 -0.293 0.000 1.115 49 S CA -1.187 56.919 58.200 -0.158 0.000 1.071 49 S CB 0.680 63.846 63.200 -0.057 0.000 0.967 49 S HN 0.027 8.298 8.310 -0.063 0.000 0.488 50 E N 8.515 128.460 120.200 -0.424 0.000 2.107 50 E HA -0.293 nan 4.350 nan 0.000 0.191 50 E C 1.664 177.997 176.600 -0.445 0.000 0.982 50 E CA 3.329 59.371 56.400 -0.596 0.000 0.809 50 E CB -0.142 28.904 29.700 -1.089 0.000 0.756 50 E HN 0.640 8.749 8.360 -0.418 0.000 0.459 51 Q N -0.430 119.160 119.800 -0.351 0.000 2.135 51 Q HA -0.298 nan 4.340 nan 0.000 0.204 51 Q C 2.047 177.604 176.000 -0.738 0.000 0.981 51 Q CA 2.718 58.221 55.803 -0.500 0.000 0.856 51 Q CB -0.669 27.708 28.738 -0.603 0.000 0.902 51 Q HN 0.039 8.149 8.270 -0.267 0.000 0.425 52 M N -0.460 118.688 119.600 -0.755 0.000 2.082 52 M HA -0.395 nan 4.480 nan 0.000 0.258 52 M C 1.712 177.836 176.300 -0.293 0.000 1.069 52 M CA 4.134 59.207 55.300 -0.379 0.000 1.102 52 M CB -0.204 32.370 32.600 -0.043 0.000 1.336 52 M HN -0.437 7.457 8.290 -0.661 0.000 0.404 53 L N -2.272 118.750 121.223 -0.336 0.000 2.005 53 L HA -0.369 nan 4.340 nan 0.000 0.207 53 L C 2.375 179.101 176.870 -0.241 0.000 1.072 53 L CA 2.837 57.462 54.840 -0.358 0.000 0.744 53 L CB -0.485 41.337 42.059 -0.395 0.000 0.895 53 L HN -0.682 7.337 8.230 -0.352 0.000 0.433 54 V N -0.584 119.171 119.914 -0.264 0.000 2.324 54 V HA -0.477 nan 4.120 nan 0.000 0.250 54 V C 1.478 177.537 176.094 -0.058 0.000 1.060 54 V CA 3.917 66.180 62.300 -0.061 0.000 1.042 54 V CB -0.673 31.079 31.823 -0.119 0.000 0.650 54 V HN 0.280 8.236 8.190 -0.390 0.000 0.450 55 S N -3.360 112.254 115.700 -0.144 0.000 2.456 55 S HA 0.086 nan 4.470 nan 0.000 0.224 55 S C 1.454 176.013 174.600 -0.068 0.000 1.035 55 S CA 2.876 61.032 58.200 -0.073 0.000 0.940 55 S CB 1.005 64.194 63.200 -0.020 0.000 0.799 55 S HN -0.015 8.137 8.310 -0.230 0.020 0.508 56 c N -1.021 117.487 118.600 -0.153 0.000 2.700 56 c HA 0.152 nan 4.570 nan 0.000 0.297 56 c C -0.803 172.944 174.090 -0.571 0.000 1.293 56 c CA 0.417 56.652 56.329 -0.157 0.000 1.756 56 c CB 0.429 42.996 42.510 0.095 0.000 2.210 56 c HN -0.045 8.048 8.230 -0.228 0.000 0.553 57 D N 2.080 121.863 120.400 -1.029 0.000 2.342 57 D HA -0.125 nan 4.640 nan 0.000 0.260 57 D C -0.673 175.255 176.300 -0.621 0.000 1.278 57 D CA 0.475 53.605 54.000 -1.451 0.000 0.910 57 D CB 0.085 40.284 40.800 -1.002 0.000 1.079 57 D HN -0.245 7.566 8.370 -0.747 0.111 0.496 58 K N 4.581 124.725 120.400 -0.425 0.000 2.410 58 K HA 0.157 nan 4.320 nan 0.000 0.200 58 K C 0.384 176.905 176.600 -0.131 0.000 1.023 58 K CA -0.162 56.017 56.287 -0.179 0.000 1.149 58 K CB -0.086 32.386 32.500 -0.048 0.000 0.859 58 K HN 0.155 8.124 8.250 -0.469 0.000 0.514 59 T N -0.610 113.846 114.554 -0.164 0.000 3.051 59 T HA 0.072 nan 4.350 nan 0.000 0.255 59 T C -0.202 174.365 174.700 -0.222 0.000 1.085 59 T CA 1.438 63.477 62.100 -0.102 0.000 1.109 59 T CB 0.596 69.478 68.868 0.024 0.000 0.921 59 T HN -0.011 8.274 8.240 -0.296 -0.222 0.488 60 D N 0.760 120.943 120.400 -0.361 0.000 2.595 60 D HA 0.352 nan 4.640 nan 0.000 0.268 60 D C -0.685 175.350 176.300 -0.442 0.000 1.181 60 D CA -1.067 52.597 54.000 -0.561 0.000 1.085 60 D CB 2.225 42.347 40.800 -1.131 0.000 1.186 60 D HN -0.867 7.461 8.370 -0.374 -0.182 0.621 61 S N -0.964 114.435 115.700 -0.502 0.000 2.668 61 S HA 0.414 nan 4.470 nan 0.000 0.244 61 S C 0.136 174.657 174.600 -0.132 0.000 1.140 61 S CA -0.959 57.082 58.200 -0.265 0.000 1.134 61 S CB 0.467 63.531 63.200 -0.228 0.000 0.954 61 S HN 0.007 7.854 8.310 -0.771 0.000 0.490 62 G N 2.623 111.419 108.800 -0.006 0.000 2.672 62 G HA2 -0.586 nan 3.960 nan 0.000 0.324 62 G HA3 -0.586 nan 3.960 nan 0.000 0.324 62 G C 0.305 175.370 174.900 0.275 0.000 1.286 62 G CA 1.515 46.732 45.100 0.195 0.000 1.004 62 G HN 0.236 8.482 8.290 -0.073 0.000 0.548 63 c N 4.105 122.794 118.600 0.148 0.000 2.525 63 c HA 0.007 nan 4.570 nan 0.000 0.279 63 c C 1.519 175.673 174.090 0.106 0.000 1.437 63 c CA 0.360 56.777 56.329 0.147 0.000 1.704 63 c CB -1.891 40.664 42.510 0.074 0.000 1.672 63 c HN 0.424 8.705 8.230 0.085 0.000 0.582 64 S N 0.018 115.749 115.700 0.052 0.000 2.540 64 S HA 0.050 nan 4.470 nan 0.000 0.218 64 S C -0.368 174.209 174.600 -0.039 0.000 0.977 64 S CA 0.592 58.790 58.200 -0.003 0.000 0.918 64 S CB 0.260 63.432 63.200 -0.047 0.000 0.806 64 S HN 0.185 8.330 8.310 0.036 0.186 0.496 65 G N 0.107 108.889 108.800 -0.031 0.000 2.462 65 G HA2 -0.189 nan 3.960 nan 0.000 0.685 65 G HA3 -0.189 nan 3.960 nan 0.000 0.685 65 G C -2.692 171.718 174.900 -0.817 0.000 1.295 65 G CA -0.222 44.761 45.100 -0.194 0.000 0.941 65 G HN -0.476 7.833 8.290 0.117 0.050 0.554 66 G N -2.178 106.070 108.800 -0.920 0.000 2.321 66 G HA2 0.322 nan 3.960 nan 0.000 0.296 66 G HA3 0.322 nan 3.960 nan 0.000 0.296 66 G C -2.159 172.428 174.900 -0.521 0.000 1.287 66 G CA 0.017 44.447 45.100 -1.117 0.000 0.846 66 G HN -0.076 7.932 8.290 -0.471 0.000 0.508 67 L N -0.889 120.095 121.223 -0.397 0.000 2.401 67 L HA 0.440 nan 4.340 nan 0.000 0.266 67 L C 0.698 177.493 176.870 -0.126 0.000 0.991 67 L CA -1.429 53.307 54.840 -0.173 0.000 0.818 67 L CB 3.025 44.979 42.059 -0.175 0.000 1.321 67 L HN 0.285 8.472 8.230 -0.562 -0.294 0.413 68 M N 3.021 122.529 119.600 -0.154 0.000 2.132 68 M HA -0.375 nan 4.480 nan 0.000 0.263 68 M C 1.532 177.428 176.300 -0.675 0.000 1.065 68 M CA 4.381 59.431 55.300 -0.417 0.000 1.122 68 M CB -0.247 32.126 32.600 -0.379 0.000 1.365 68 M HN 0.412 8.630 8.290 -0.120 0.000 0.411 69 N N -0.639 117.865 118.700 -0.326 0.000 2.149 69 N HA -0.353 nan 4.740 nan 0.000 0.188 69 N C 2.005 177.373 175.510 -0.238 0.000 1.019 69 N CA 3.359 56.248 53.050 -0.270 0.000 0.857 69 N CB -1.000 37.435 38.487 -0.087 0.000 0.997 69 N HN 0.339 8.601 8.380 -0.196 0.000 0.426 70 N N 0.103 118.703 118.700 -0.166 0.000 2.142 70 N HA -0.238 nan 4.740 nan 0.000 0.186 70 N C 1.602 177.100 175.510 -0.019 0.000 1.023 70 N CA 2.831 55.830 53.050 -0.085 0.000 0.852 70 N CB -0.614 37.796 38.487 -0.127 0.000 0.998 70 N HN -0.761 7.423 8.380 -0.179 0.088 0.424 71 A N 0.702 123.476 122.820 -0.077 0.000 1.908 71 A HA -0.259 nan 4.320 nan 0.000 0.218 71 A C 2.171 179.800 177.584 0.075 0.000 1.181 71 A CA 3.176 55.234 52.037 0.036 0.000 0.627 71 A CB -0.730 18.255 19.000 -0.024 0.000 0.818 71 A HN -0.103 8.010 8.150 -0.126 -0.039 0.445 72 F N -2.678 117.272 119.950 -0.000 0.000 2.134 72 F HA -0.334 nan 4.527 nan 0.000 0.299 72 F C 2.476 178.281 175.800 0.008 0.000 1.097 72 F CA 2.471 60.447 58.000 -0.040 0.000 1.264 72 F CB -0.888 37.983 39.000 -0.215 0.000 1.001 72 F HN 0.157 8.177 8.300 -0.466 0.000 0.479 73 E N -1.362 118.940 120.200 0.171 0.000 2.152 73 E HA -0.306 nan 4.350 nan 0.000 0.192 73 E C 2.210 178.884 176.600 0.124 0.000 0.983 73 E CA 2.365 58.856 56.400 0.153 0.000 0.818 73 E CB -0.545 29.234 29.700 0.133 0.000 0.758 73 E HN -0.319 8.086 8.360 0.075 0.000 0.467 74 W N 1.842 123.152 121.300 0.018 0.000 2.355 74 W HA -0.377 nan 4.660 nan 0.000 0.309 74 W C 2.134 178.657 176.519 0.008 0.000 1.206 74 W CA 4.442 61.792 57.345 0.008 0.000 1.284 74 W CB 0.003 29.462 29.460 -0.002 0.000 1.145 74 W HN 0.162 8.521 8.180 0.298 0.000 0.502 75 I N -2.292 118.294 120.570 0.027 0.000 2.118 75 I HA -0.753 nan 4.170 nan 0.000 0.241 75 I C 2.044 178.001 176.117 -0.268 0.000 1.070 75 I CA 4.578 65.763 61.300 -0.191 0.000 1.327 75 I CB -0.396 37.635 38.000 0.052 0.000 1.034 75 I HN -0.140 8.252 8.210 0.303 0.000 0.405 76 V N -0.108 119.740 119.914 -0.109 0.000 2.221 76 V HA -0.374 nan 4.120 nan 0.000 0.242 76 V C 2.400 178.404 176.094 -0.149 0.000 1.041 76 V CA 3.894 66.139 62.300 -0.091 0.000 0.995 76 V CB -0.516 31.309 31.823 0.004 0.000 0.635 76 V HN -0.568 7.618 8.190 -0.008 0.000 0.448 77 Q N -1.409 118.312 119.800 -0.131 0.000 2.362 77 Q HA -0.105 nan 4.340 nan 0.000 0.210 77 Q C 0.944 176.812 176.000 -0.219 0.000 0.924 77 Q CA 0.685 56.413 55.803 -0.126 0.000 0.982 77 Q CB -2.413 26.291 28.738 -0.057 0.000 1.028 77 Q HN 0.152 8.374 8.270 -0.079 0.000 0.482 78 G N -2.620 106.081 108.800 -0.166 0.000 3.342 78 G HA2 0.103 nan 3.960 nan 0.000 0.252 78 G HA3 0.103 nan 3.960 nan 0.000 0.252 78 G C -1.974 172.832 174.900 -0.156 0.000 1.011 78 G CA -0.528 44.498 45.100 -0.123 0.000 0.869 78 G HN 0.343 8.422 8.290 -0.218 0.081 0.514 79 A N 0.258 122.956 122.820 -0.203 0.000 2.388 79 A HA 0.438 nan 4.320 nan 0.000 0.257 79 A C -0.974 176.411 177.584 -0.332 0.000 1.095 79 A CA -0.033 51.862 52.037 -0.237 0.000 0.791 79 A CB 0.844 19.721 19.000 -0.204 0.000 1.029 79 A HN -0.470 7.544 8.150 -0.226 0.000 0.489 80 V N 2.733 122.458 119.914 -0.314 0.000 2.483 80 V HA 0.322 nan 4.120 nan 0.000 0.297 80 V C -1.207 174.767 176.094 -0.200 0.000 1.027 80 V CA -0.842 61.279 62.300 -0.299 0.000 0.855 80 V CB 2.189 33.868 31.823 -0.240 0.000 0.995 80 V HN 0.523 8.541 8.190 -0.286 0.000 0.424 81 Y N 5.851 126.130 120.300 -0.035 0.000 2.314 81 Y HA 0.340 nan 4.550 nan 0.000 0.334 81 Y C 0.702 176.577 175.900 -0.043 0.000 1.266 81 Y CA -1.388 56.705 58.100 -0.013 0.000 1.391 81 Y CB 0.555 39.048 38.460 0.055 0.000 1.306 81 Y HN -0.212 7.877 8.280 -0.318 0.000 0.558 82 T N -2.724 111.932 114.554 0.170 0.000 2.918 82 T HA 0.006 nan 4.350 nan 0.000 0.302 82 T C 0.969 175.724 174.700 0.091 0.000 1.045 82 T CA -0.796 61.353 62.100 0.081 0.000 1.114 82 T CB 0.436 69.346 68.868 0.070 0.000 0.965 82 T HN 0.057 8.417 8.240 0.200 0.000 0.540 83 E N 4.261 124.489 120.200 0.048 0.000 2.118 83 E HA -0.451 nan 4.350 nan 0.000 0.195 83 E C 0.413 177.060 176.600 0.079 0.000 0.992 83 E CA 2.954 59.380 56.400 0.043 0.000 0.804 83 E CB -0.011 29.699 29.700 0.016 0.000 0.741 83 E HN 0.199 8.474 8.360 0.031 0.103 0.458 84 D N -1.750 118.694 120.400 0.074 0.000 2.144 84 D HA -0.156 nan 4.640 nan 0.000 0.199 84 D C 0.996 177.348 176.300 0.086 0.000 0.984 84 D CA 2.591 56.636 54.000 0.074 0.000 0.834 84 D CB 0.126 40.963 40.800 0.062 0.000 0.955 84 D HN 0.147 8.547 8.370 0.063 0.008 0.465 85 S N -2.435 113.323 115.700 0.097 0.000 2.524 85 S HA -0.050 nan 4.470 nan 0.000 0.216 85 S C -0.744 173.958 174.600 0.170 0.000 0.987 85 S CA 1.250 59.513 58.200 0.106 0.000 0.909 85 S CB 1.474 64.720 63.200 0.076 0.000 0.781 85 S HN -0.617 7.625 8.310 0.097 0.126 0.521 86 Y N 3.341 123.621 120.300 -0.033 0.000 2.535 86 Y HA 0.546 nan 4.550 nan 0.000 0.351 86 Y C -3.185 172.693 175.900 -0.036 0.000 1.050 86 Y CA -3.950 54.072 58.100 -0.130 0.000 1.168 86 Y CB 0.774 38.985 38.460 -0.416 0.000 1.116 86 Y HN -0.375 7.902 8.280 0.180 0.111 0.654 87 P HA 0.010 nan 4.420 nan 0.000 0.269 87 P C -0.839 176.542 177.300 0.135 0.000 1.215 87 P CA -0.547 62.642 63.100 0.149 0.000 0.780 87 P CB 0.507 32.286 31.700 0.133 0.000 0.898 88 Y N 3.172 123.465 120.300 -0.012 0.000 2.390 88 Y HA -0.385 nan 4.550 nan 0.000 0.428 88 Y C 0.733 176.641 175.900 0.014 0.000 1.338 88 Y CA 2.019 60.102 58.100 -0.027 0.000 1.977 88 Y CB 0.614 39.088 38.460 0.022 0.000 1.730 88 Y HN 0.104 8.530 8.280 0.242 0.000 0.674 89 E N -4.594 115.602 120.200 -0.006 0.000 4.061 89 E HA -0.191 nan 4.350 nan 0.000 0.429 89 E C 0.018 176.612 176.600 -0.010 0.000 0.497 89 E CA 0.346 56.741 56.400 -0.008 0.000 1.537 89 E CB -0.905 28.785 29.700 -0.017 0.000 1.987 89 E HN 0.686 9.025 8.360 -0.036 0.000 0.356 90 G N -2.447 106.345 108.800 -0.013 0.000 2.159 90 G HA2 -0.216 nan 3.960 nan 0.000 0.170 90 G HA3 -0.216 nan 3.960 nan 0.000 0.170 90 G C -1.520 173.371 174.900 -0.014 0.000 1.007 90 G CA -0.176 44.923 45.100 -0.003 0.000 0.672 90 G HN 0.117 8.388 8.290 -0.031 0.000 0.507 91 I N -4.965 115.583 120.570 -0.037 0.000 2.740 91 I HA 0.359 nan 4.170 nan 0.000 0.303 91 I C -2.059 174.019 176.117 -0.066 0.000 1.044 91 I CA -1.760 59.518 61.300 -0.037 0.000 1.064 91 I CB 2.718 40.699 38.000 -0.032 0.000 1.249 91 I HN -0.689 7.488 8.210 -0.054 0.000 0.433 92 S N 2.030 117.700 115.700 -0.050 0.000 2.448 92 S HA 0.309 nan 4.470 nan 0.000 0.320 92 S C -0.696 173.880 174.600 -0.040 0.000 1.071 92 S CA -3.473 54.687 58.200 -0.067 0.000 1.113 92 S CB 0.456 63.632 63.200 -0.040 0.000 0.972 92 S HN 0.004 8.296 8.310 -0.030 0.000 0.465 93 P HA -0.031 nan 4.420 nan 0.000 0.267 93 P C -1.826 175.490 177.300 0.026 0.000 1.201 93 P CA -1.012 62.088 63.100 0.000 0.000 0.775 93 P CB -0.308 31.399 31.700 0.011 0.000 0.854 94 P HA -0.081 nan 4.420 nan 0.000 0.267 94 P C -0.286 177.078 177.300 0.107 0.000 1.201 94 P CA -0.486 62.646 63.100 0.054 0.000 0.775 94 P CB 0.646 32.370 31.700 0.040 0.000 0.854 95 c N 1.995 120.668 118.600 0.122 0.000 2.633 95 c HA -0.075 nan 4.570 nan 0.000 0.415 95 c C 0.524 174.723 174.090 0.181 0.000 1.393 95 c CA -0.099 56.354 56.329 0.206 0.000 1.700 95 c CB -0.283 42.333 42.510 0.175 0.000 2.541 95 c HN 0.412 8.694 8.230 0.086 0.000 0.603 96 T N 6.252 120.928 114.554 0.204 0.000 2.771 96 T HA 0.285 nan 4.350 nan 0.000 0.281 96 T C 1.069 175.834 174.700 0.108 0.000 0.982 96 T CA -0.832 61.307 62.100 0.066 0.000 0.978 96 T CB 1.629 70.459 68.868 -0.063 0.000 0.930 96 T HN -0.007 8.422 8.240 0.315 0.000 0.447 97 T N 1.082 115.675 114.554 0.065 0.000 3.113 97 T HA 0.081 nan 4.350 nan 0.000 0.256 97 T C 0.259 174.941 174.700 -0.030 0.000 1.131 97 T CA 0.169 62.335 62.100 0.110 0.000 1.074 97 T CB -0.139 68.793 68.868 0.107 0.000 0.944 97 T HN 0.423 8.683 8.240 0.033 0.000 0.516 98 S N -0.721 114.825 115.700 -0.256 0.000 2.740 98 S HA 0.177 nan 4.470 nan 0.000 0.300 98 S C -0.059 174.082 174.600 -0.765 0.000 1.147 98 S CA -0.581 57.393 58.200 -0.376 0.000 0.871 98 S CB 1.822 64.900 63.200 -0.204 0.000 1.173 98 S HN -0.700 7.404 8.310 -0.277 0.039 0.510 99 G N -0.517 107.938 108.800 -0.576 0.000 2.182 99 G HA2 -0.277 nan 3.960 nan 0.000 0.248 99 G HA3 -0.277 nan 3.960 nan 0.000 0.248 99 G C -1.355 173.132 174.900 -0.688 0.000 1.042 99 G CA 0.640 45.410 45.100 -0.549 0.000 0.775 99 G HN 0.232 8.292 8.290 -0.383 0.000 0.501 100 H N -2.145 116.689 119.070 -0.392 0.000 2.928 100 H HA 0.364 nan 4.556 nan 0.000 0.371 100 H C -1.148 173.988 175.328 -0.319 0.000 1.186 100 H CA -1.718 54.032 56.048 -0.496 0.000 1.134 100 H CB 2.951 32.039 29.762 -1.124 0.000 1.824 100 H HN -0.608 7.387 8.280 -0.474 0.000 0.554 101 T N 2.822 117.360 114.554 -0.028 0.000 2.855 101 T HA 0.310 nan 4.350 nan 0.000 0.281 101 T C -1.020 173.780 174.700 0.166 0.000 1.007 101 T CA -0.732 61.397 62.100 0.048 0.000 1.009 101 T CB 1.808 70.701 68.868 0.042 0.000 0.983 101 T HN 0.251 8.496 8.240 0.008 0.000 0.455 102 V N 3.439 123.448 119.914 0.158 0.000 2.427 102 V HA 0.320 nan 4.120 nan 0.000 0.268 102 V C 0.136 176.229 176.094 -0.002 0.000 1.046 102 V CA 0.151 62.529 62.300 0.130 0.000 0.970 102 V CB -0.412 31.448 31.823 0.062 0.000 1.001 102 V HN 0.470 8.723 8.190 0.104 0.000 0.476 106 T N -3.007 111.122 114.554 -0.708 0.000 2.893 106 T HA 0.724 nan 4.350 nan 0.000 0.293 106 T C -0.653 174.034 174.700 -0.021 0.000 1.027 106 T CA -1.071 60.901 62.100 -0.214 0.000 0.988 106 T CB 1.999 70.821 68.868 -0.076 0.000 1.043 106 T HN 0.071 7.688 8.240 -1.039 0.000 0.461 107 I N -3.634 116.929 120.570 -0.010 0.000 2.797 107 I HA 0.707 nan 4.170 nan 0.000 0.307 107 I C -0.211 175.926 176.117 0.033 0.000 1.033 107 I CA -2.704 58.622 61.300 0.043 0.000 1.071 107 I CB 2.953 40.971 38.000 0.030 0.000 1.255 107 I HN -0.000 8.182 8.210 -0.047 0.000 0.445 108 T N -1.148 113.431 114.554 0.041 0.000 3.001 108 T HA 0.396 nan 4.350 nan 0.000 0.251 108 T C 0.360 175.077 174.700 0.028 0.000 1.040 108 T CA -0.714 61.404 62.100 0.030 0.000 0.985 108 T CB 0.600 69.489 68.868 0.035 0.000 1.011 108 T HN 0.811 9.080 8.240 0.049 0.000 0.509 109 G N 2.354 111.174 108.800 0.033 0.000 2.356 109 G HA2 0.064 nan 3.960 nan 0.000 0.281 109 G HA3 0.064 nan 3.960 nan 0.000 0.281 109 G C -3.010 171.919 174.900 0.048 0.000 1.246 109 G CA 0.721 45.853 45.100 0.054 0.000 0.889 109 G HN -0.833 7.471 8.290 0.024 0.000 0.486 110 H N -3.567 115.453 119.070 -0.084 0.000 3.064 110 H HA 0.732 nan 4.556 nan 0.000 0.352 110 H C -1.891 173.381 175.328 -0.093 0.000 1.260 110 H CA -1.475 54.459 56.048 -0.190 0.000 1.160 110 H CB 2.972 32.559 29.762 -0.291 0.000 1.879 110 H HN -0.170 8.044 8.280 -0.110 0.000 0.544 111 V N -3.511 116.266 119.914 -0.228 0.000 2.815 111 V HA 0.593 nan 4.120 nan 0.000 0.314 111 V C -1.605 174.391 176.094 -0.162 0.000 1.064 111 V CA -2.514 59.650 62.300 -0.227 0.000 0.952 111 V CB 2.640 34.397 31.823 -0.109 0.000 1.020 111 V HN 0.830 8.930 8.190 -0.150 0.000 0.439 112 E N 3.222 123.339 120.200 -0.140 0.000 2.145 112 E HA 0.614 nan 4.350 nan 0.000 0.270 112 E C -1.011 175.496 176.600 -0.154 0.000 0.906 112 E CA -1.158 55.196 56.400 -0.077 0.000 0.761 112 E CB 2.038 31.739 29.700 0.001 0.000 1.116 112 E HN 0.205 8.472 8.360 -0.155 0.000 0.408 113 L N 4.044 125.137 121.223 -0.215 0.000 2.439 113 L HA 0.362 nan 4.340 nan 0.000 0.261 113 L C -1.091 175.712 176.870 -0.112 0.000 1.153 113 L CA -2.349 52.346 54.840 -0.241 0.000 0.808 113 L CB -0.546 41.309 42.059 -0.341 0.000 1.126 113 L HN 0.430 8.436 8.230 -0.187 0.111 0.460 114 P HA -0.023 nan 4.420 nan 0.000 0.269 114 P C -1.110 176.184 177.300 -0.011 0.000 1.215 114 P CA -0.452 62.636 63.100 -0.020 0.000 0.780 114 P CB 0.475 32.181 31.700 0.009 0.000 0.898 115 Q N 1.779 121.580 119.800 0.000 0.000 3.184 115 Q HA -0.055 nan 4.340 nan 0.000 0.288 115 Q C -1.256 174.763 176.000 0.032 0.000 1.412 115 Q CA 0.532 56.340 55.803 0.008 0.000 0.991 115 Q CB -0.630 28.111 28.738 0.005 0.000 1.688 115 Q HN 0.279 8.550 8.270 0.001 0.000 0.554 116 D N 0.776 121.206 120.400 0.050 0.000 2.861 116 D HA 0.085 nan 4.640 nan 0.000 0.216 116 D C -0.811 175.564 176.300 0.125 0.000 1.323 116 D CA -0.575 53.471 54.000 0.076 0.000 0.917 116 D CB 2.635 43.471 40.800 0.060 0.000 1.582 116 D HN -0.314 8.031 8.370 0.043 0.051 0.576 117 E N 5.516 125.826 120.200 0.183 0.000 2.153 117 E HA -0.277 nan 4.350 nan 0.000 0.194 117 E C 1.108 177.864 176.600 0.261 0.000 0.988 117 E CA 3.498 60.109 56.400 0.351 0.000 0.811 117 E CB 0.080 30.039 29.700 0.432 0.000 0.746 117 E HN 0.674 9.127 8.360 0.154 0.000 0.466 118 A N -0.766 122.120 122.820 0.110 0.000 1.930 118 A HA -0.230 nan 4.320 nan 0.000 0.217 118 A C 2.279 179.908 177.584 0.076 0.000 1.175 118 A CA 2.994 55.048 52.037 0.028 0.000 0.627 118 A CB -0.771 18.232 19.000 0.006 0.000 0.815 118 A HN -0.390 7.950 8.150 0.100 -0.131 0.443 119 Q N -1.333 118.534 119.800 0.112 0.000 2.163 119 Q HA -0.243 nan 4.340 nan 0.000 0.198 119 Q C 2.582 178.699 176.000 0.195 0.000 0.954 119 Q CA 2.714 58.596 55.803 0.132 0.000 0.851 119 Q CB 0.299 29.097 28.738 0.101 0.000 0.928 119 Q HN -0.335 8.285 8.270 0.104 -0.287 0.459 120 I N 0.405 121.098 120.570 0.205 0.000 2.226 120 I HA -0.534 nan 4.170 nan 0.000 0.245 120 I C 1.417 177.777 176.117 0.406 0.000 1.100 120 I CA 3.932 65.375 61.300 0.240 0.000 1.374 120 I CB -0.282 37.813 38.000 0.159 0.000 1.057 120 I HN 0.388 8.708 8.210 0.183 0.000 0.413 121 A N -1.249 121.832 122.820 0.435 0.000 1.933 121 A HA -0.340 nan 4.320 nan 0.000 0.218 121 A C 1.741 179.508 177.584 0.305 0.000 1.175 121 A CA 3.173 55.411 52.037 0.335 0.000 0.628 121 A CB -1.111 17.740 19.000 -0.249 0.000 0.814 121 A HN 0.094 8.484 8.150 0.400 0.000 0.444 122 A N -1.453 121.503 122.820 0.226 0.000 1.902 122 A HA -0.259 nan 4.320 nan 0.000 0.217 122 A C 1.730 179.489 177.584 0.293 0.000 1.181 122 A CA 2.774 54.940 52.037 0.215 0.000 0.623 122 A CB -0.746 18.350 19.000 0.161 0.000 0.818 122 A HN -0.461 7.721 8.150 0.185 0.079 0.443 123 W N -0.638 120.759 121.300 0.161 0.000 2.407 123 W HA -0.345 nan 4.660 nan 0.000 0.305 123 W C 1.318 177.967 176.519 0.216 0.000 1.196 123 W CA 3.600 61.036 57.345 0.152 0.000 1.311 123 W CB 0.495 30.024 29.460 0.115 0.000 1.135 123 W HN -0.542 7.929 8.180 0.486 0.000 0.514 124 L N -0.893 120.750 121.223 0.701 0.000 2.043 124 L HA -0.567 nan 4.340 nan 0.000 0.212 124 L C 2.271 179.522 176.870 0.635 0.000 1.075 124 L CA 3.417 58.662 54.840 0.676 0.000 0.752 124 L CB -0.269 42.212 42.059 0.704 0.000 0.891 124 L HN 0.001 8.650 8.230 0.699 0.000 0.432 125 A N -2.027 121.101 122.820 0.513 0.000 1.940 125 A HA -0.324 nan 4.320 nan 0.000 0.219 125 A C 0.633 178.414 177.584 0.328 0.000 1.176 125 A CA 3.051 55.312 52.037 0.374 0.000 0.631 125 A CB -0.378 18.812 19.000 0.316 0.000 0.814 125 A HN -0.198 8.238 8.150 0.506 0.018 0.446 126 V N -4.006 116.043 119.914 0.226 0.000 2.521 126 V HA -0.112 nan 4.120 nan 0.000 0.239 126 V C 1.830 177.938 176.094 0.025 0.000 1.053 126 V CA 2.163 64.524 62.300 0.101 0.000 1.073 126 V CB 0.491 32.285 31.823 -0.049 0.000 0.746 126 V HN -0.552 7.724 8.190 0.184 0.025 0.476 127 N N -3.038 115.512 118.700 -0.251 0.000 2.392 127 N HA 0.047 nan 4.740 nan 0.000 0.177 127 N C -0.371 174.913 175.510 -0.376 0.000 1.066 127 N CA 0.425 53.158 53.050 -0.529 0.000 0.895 127 N CB 1.181 38.780 38.487 -1.479 0.000 0.988 127 N HN 0.261 8.462 8.380 -0.297 0.000 0.457 128 G N -0.841 107.846 108.800 -0.189 0.000 2.422 128 G HA2 -0.188 nan 3.960 nan 0.000 0.607 128 G HA3 -0.188 nan 3.960 nan 0.000 0.607 128 G C -3.258 171.596 174.900 -0.077 0.000 1.270 128 G CA -1.016 43.713 45.100 -0.619 0.000 0.992 128 G HN -0.493 7.774 8.290 0.145 0.111 0.499 129 P HA -0.006 nan 4.420 nan 0.000 0.266 129 P C -1.481 175.921 177.300 0.171 0.000 1.195 129 P CA 0.133 63.289 63.100 0.095 0.000 0.768 129 P CB 0.379 32.112 31.700 0.055 0.000 0.838 130 V N 2.236 122.248 119.914 0.163 0.000 2.715 130 V HA 0.623 nan 4.120 nan 0.000 0.310 130 V C -1.470 174.652 176.094 0.046 0.000 1.054 130 V CA -2.033 60.310 62.300 0.070 0.000 0.928 130 V CB 3.426 35.254 31.823 0.008 0.000 1.007 130 V HN -0.365 7.928 8.190 0.172 0.000 0.437 131 A N 5.120 127.974 122.820 0.057 0.000 2.328 131 A HA 0.857 nan 4.320 nan 0.000 0.284 131 A C -2.018 175.558 177.584 -0.012 0.000 1.160 131 A CA -1.213 50.855 52.037 0.053 0.000 0.818 131 A CB 0.844 19.936 19.000 0.153 0.000 1.087 131 A HN 0.646 8.834 8.150 0.064 0.000 0.504 132 V N -4.449 115.429 119.914 -0.060 0.000 3.007 132 V HA 0.888 nan 4.120 nan 0.000 0.311 132 V C -2.055 173.972 176.094 -0.112 0.000 1.120 132 V CA -2.889 59.354 62.300 -0.094 0.000 0.980 132 V CB 4.276 36.015 31.823 -0.140 0.000 1.033 132 V HN 0.294 8.446 8.190 -0.063 0.000 0.429 133 A N 1.927 124.683 122.820 -0.106 0.000 2.312 133 A HA 0.949 nan 4.320 nan 0.000 0.326 133 A C -1.667 175.843 177.584 -0.123 0.000 1.172 133 A CA -1.710 50.256 52.037 -0.118 0.000 0.821 133 A CB 1.529 20.476 19.000 -0.088 0.000 1.166 133 A HN -0.153 7.941 8.150 -0.094 0.000 0.493 134 V N 0.676 120.494 119.914 -0.159 0.000 3.114 134 V HA 0.373 nan 4.120 nan 0.000 0.308 134 V C -2.111 173.847 176.094 -0.227 0.000 1.168 134 V CA -0.993 61.195 62.300 -0.187 0.000 1.015 134 V CB 4.487 36.163 31.823 -0.246 0.000 1.050 134 V HN 0.640 8.728 8.190 -0.169 0.000 0.433 135 D N 3.496 123.774 120.400 -0.204 0.000 2.295 135 D HA 0.264 nan 4.640 nan 0.000 0.248 135 D C -1.870 174.170 176.300 -0.433 0.000 1.154 135 D CA -1.040 52.838 54.000 -0.204 0.000 0.857 135 D CB 1.415 42.160 40.800 -0.092 0.000 1.117 135 D HN 0.060 8.228 8.370 -0.144 0.116 0.468 140 S N 3.429 119.282 115.700 0.255 0.000 2.470 140 S HA 0.034 nan 4.470 nan 0.000 0.225 140 S C 1.114 176.038 174.600 0.539 0.000 1.006 140 S CA 1.825 60.245 58.200 0.366 0.000 0.934 140 S CB 0.222 63.654 63.200 0.386 0.000 0.778 140 S HN 0.277 8.702 8.310 0.217 0.015 0.517 141 W N 1.561 123.019 121.300 0.263 0.000 2.611 141 W HA -0.036 nan 4.660 nan 0.000 0.251 141 W C 0.835 177.742 176.519 0.645 0.000 1.265 141 W CA 1.679 59.302 57.345 0.462 0.000 1.295 141 W CB -1.123 28.549 29.460 0.352 0.000 1.129 141 W HN 0.136 8.519 8.180 0.638 0.180 0.630 142 M N -1.261 118.690 119.600 0.585 0.000 2.476 142 M HA -0.176 nan 4.480 nan 0.000 0.262 142 M C 1.206 177.740 176.300 0.389 0.000 1.079 142 M CA 1.896 57.449 55.300 0.420 0.000 1.104 142 M CB -0.048 32.647 32.600 0.158 0.000 1.409 142 M HN -0.460 8.061 8.290 0.454 0.041 0.467 143 T N -4.200 110.564 114.554 0.349 0.000 3.134 143 T HA 0.187 nan 4.350 nan 0.000 0.260 143 T C -0.516 174.296 174.700 0.186 0.000 1.027 143 T CA -0.981 61.251 62.100 0.220 0.000 0.913 143 T CB -0.347 68.613 68.868 0.153 0.000 1.046 143 T HN -0.380 8.060 8.240 0.385 0.031 0.553 144 Y N 4.652 125.028 120.300 0.127 0.000 2.436 144 Y HA -0.114 nan 4.550 nan 0.000 0.336 144 Y C -0.743 174.977 175.900 -0.301 0.000 1.049 144 Y CA 0.284 58.322 58.100 -0.104 0.000 1.294 144 Y CB 0.996 39.348 38.460 -0.180 0.000 1.179 144 Y HN -0.745 7.718 8.280 0.552 0.148 0.520 145 T N 3.330 117.415 114.554 -0.782 0.000 3.001 145 T HA 0.172 nan 4.350 nan 0.000 0.251 145 T C 0.072 174.243 174.700 -0.882 0.000 1.040 145 T CA -1.097 60.597 62.100 -0.676 0.000 0.985 145 T CB 0.784 69.440 68.868 -0.353 0.000 1.011 145 T HN 0.056 7.916 8.240 -0.634 0.000 0.509 146 G N -1.094 106.868 108.800 -1.397 0.000 2.359 146 G HA2 -0.119 nan 3.960 nan 0.000 0.314 146 G HA3 -0.119 nan 3.960 nan 0.000 0.314 146 G C -1.583 172.995 174.900 -0.537 0.000 1.364 146 G CA -0.251 44.329 45.100 -0.866 0.000 0.978 146 G HN -0.837 6.345 8.290 -1.847 0.000 0.615 147 G N -2.344 106.310 108.800 -0.243 0.000 2.757 147 G HA2 -0.374 nan 3.960 nan 0.000 0.638 147 G HA3 -0.374 nan 3.960 nan 0.000 0.638 147 G C -2.047 172.836 174.900 -0.027 0.000 1.344 147 G CA -0.568 44.455 45.100 -0.130 0.000 0.855 147 G HN -0.332 8.172 8.290 -0.202 -0.335 0.537 148 V N 1.436 121.327 119.914 -0.039 0.000 2.407 148 V HA 0.252 nan 4.120 nan 0.000 0.278 148 V C -0.688 175.451 176.094 0.075 0.000 1.037 148 V CA -1.272 61.023 62.300 -0.008 0.000 0.900 148 V CB 1.108 32.898 31.823 -0.054 0.000 0.983 148 V HN -0.024 8.139 8.190 -0.045 0.000 0.459 152 S N 1.464 117.232 115.700 0.114 0.000 2.614 152 S HA 0.180 nan 4.470 nan 0.000 0.275 152 S C -1.990 172.696 174.600 0.143 0.000 1.161 152 S CA 0.829 59.098 58.200 0.114 0.000 0.969 152 S CB 1.866 65.121 63.200 0.092 0.000 1.059 152 S HN -0.282 8.010 8.310 0.119 0.090 0.482 153 c N 5.590 124.283 118.600 0.156 0.000 2.686 153 c HA 0.437 nan 4.570 nan 0.000 0.318 153 c C -1.076 173.108 174.090 0.157 0.000 1.160 153 c CA -1.075 55.373 56.329 0.199 0.000 1.396 153 c CB 2.212 44.882 42.510 0.267 0.000 1.924 153 c HN 0.204 8.516 8.230 0.136 0.000 0.471 154 V N 8.364 128.367 119.914 0.148 0.000 2.540 154 V HA -0.116 nan 4.120 nan 0.000 0.297 154 V C -1.282 174.859 176.094 0.078 0.000 1.024 154 V CA 1.038 63.398 62.300 0.099 0.000 1.105 154 V CB -0.148 31.728 31.823 0.087 0.000 0.938 154 V HN 0.282 8.583 8.190 0.184 0.000 0.482 155 S N 7.228 122.964 115.700 0.060 0.000 2.745 155 S HA 0.264 nan 4.470 nan 0.000 0.283 155 S C -1.534 173.083 174.600 0.028 0.000 1.170 155 S CA -1.392 56.835 58.200 0.045 0.000 1.119 155 S CB 1.481 64.719 63.200 0.064 0.000 1.035 155 S HN -0.066 8.279 8.310 0.057 0.000 0.483 156 Q N 6.451 126.240 119.800 -0.018 0.000 2.289 156 Q HA -0.101 nan 4.340 nan 0.000 0.273 156 Q C -1.256 174.717 176.000 -0.045 0.000 1.029 156 Q CA 0.021 55.807 55.803 -0.027 0.000 0.896 156 Q CB 0.671 29.394 28.738 -0.024 0.000 1.182 156 Q HN 0.272 8.884 8.270 -0.021 -0.354 0.385 157 L N 6.622 127.816 121.223 -0.047 0.000 2.418 157 L HA -0.138 nan 4.340 nan 0.000 0.274 157 L C -0.196 176.639 176.870 -0.059 0.000 1.135 157 L CA 1.023 55.825 54.840 -0.064 0.000 0.870 157 L CB -0.227 41.797 42.059 -0.059 0.000 1.154 157 L HN 0.226 8.433 8.230 -0.039 0.000 0.462 158 D N 2.057 122.418 120.400 -0.066 0.000 2.525 158 D HA 0.122 nan 4.640 nan 0.000 0.231 158 D C -0.650 175.666 176.300 0.027 0.000 1.216 158 D CA -0.218 53.763 54.000 -0.031 0.000 0.813 158 D CB 1.386 42.162 40.800 -0.040 0.000 1.108 158 D HN 0.332 8.645 8.370 -0.096 0.000 0.524 159 H N -0.227 118.749 119.070 -0.158 0.000 2.930 159 H HA 0.207 nan 4.556 nan 0.000 0.371 159 H C -1.808 173.422 175.328 -0.164 0.000 1.169 159 H CA -0.043 55.909 56.048 -0.161 0.000 1.157 159 H CB 3.849 33.444 29.762 -0.278 0.000 1.789 159 H HN -0.034 8.210 8.280 -0.060 0.000 0.547 160 G N 2.637 111.124 108.800 -0.521 0.000 2.372 160 G HA2 0.566 nan 3.960 nan 0.000 0.323 160 G HA3 0.566 nan 3.960 nan 0.000 0.323 160 G C -1.871 172.698 174.900 -0.552 0.000 1.152 160 G CA -0.845 44.021 45.100 -0.391 0.000 0.906 160 G HN -0.404 7.544 8.290 -0.571 0.000 0.460 161 V N -1.611 118.105 119.914 -0.330 0.000 3.105 161 V HA 0.865 nan 4.120 nan 0.000 0.311 161 V C -2.070 173.967 176.094 -0.095 0.000 1.287 161 V CA -2.733 59.433 62.300 -0.224 0.000 1.066 161 V CB 3.384 35.139 31.823 -0.112 0.000 1.105 161 V HN 0.766 8.817 8.190 -0.232 0.000 0.462 162 L N -0.774 120.426 121.223 -0.038 0.000 2.325 162 L HA 0.737 nan 4.340 nan 0.000 0.281 162 L C -1.321 175.595 176.870 0.077 0.000 1.004 162 L CA -1.306 53.548 54.840 0.024 0.000 0.823 162 L CB 2.629 44.714 42.059 0.044 0.000 1.236 162 L HN -0.407 7.795 8.230 -0.047 0.000 0.415 163 L N 5.381 126.652 121.223 0.080 0.000 2.325 163 L HA 0.220 nan 4.340 nan 0.000 0.284 163 L C 0.160 177.191 176.870 0.267 0.000 1.089 163 L CA 0.406 55.330 54.840 0.140 0.000 0.836 163 L CB -0.371 41.702 42.059 0.023 0.000 1.184 163 L HN 0.650 8.909 8.230 0.049 0.000 0.444 164 V N -2.110 118.013 119.914 0.349 0.000 3.621 164 V HA 0.529 nan 4.120 nan 0.000 0.285 164 V C -0.883 175.497 176.094 0.478 0.000 1.346 164 V CA -1.639 60.914 62.300 0.421 0.000 1.104 164 V CB 0.349 32.412 31.823 0.400 0.000 0.913 164 V HN 0.797 9.197 8.190 0.350 0.000 0.432 165 G N -1.248 107.818 108.800 0.442 0.000 2.321 165 G HA2 0.565 nan 3.960 nan 0.000 0.296 165 G HA3 0.565 nan 3.960 nan 0.000 0.296 165 G C -3.476 171.673 174.900 0.414 0.000 1.287 165 G CA 1.086 46.356 45.100 0.282 0.000 0.846 165 G HN -0.810 7.772 8.290 0.487 0.000 0.508 166 Y N -5.579 114.816 120.300 0.158 0.000 2.573 166 Y HA 0.566 nan 4.550 nan 0.000 0.328 166 Y C -0.880 174.860 175.900 -0.266 0.000 1.170 166 Y CA -1.656 56.409 58.100 -0.058 0.000 1.078 166 Y CB 0.794 39.098 38.460 -0.260 0.000 1.341 166 Y HN 0.495 8.594 8.280 -0.302 0.000 0.459 167 A N 1.958 124.812 122.820 0.057 0.000 2.000 167 A HA -0.438 nan 4.320 nan 0.000 0.235 167 A C 0.865 178.473 177.584 0.040 0.000 1.669 167 A CA 2.666 54.726 52.037 0.039 0.000 0.728 167 A CB -0.424 18.602 19.000 0.043 0.000 0.836 167 A HN 0.615 8.817 8.150 0.086 0.000 0.534 168 V N 1.397 121.357 119.914 0.076 0.000 2.350 168 V HA 0.228 nan 4.120 nan 0.000 0.285 168 V C -2.478 173.670 176.094 0.090 0.000 1.014 168 V CA -2.196 60.148 62.300 0.073 0.000 0.831 168 V CB 0.173 32.053 31.823 0.095 0.000 1.000 168 V HN -0.269 7.992 8.190 0.118 0.000 0.433 169 P HA -0.011 nan 4.420 nan 0.000 0.265 169 P C -1.868 175.384 177.300 -0.081 0.000 1.187 169 P CA -0.033 62.979 63.100 -0.146 0.000 0.766 169 P CB 0.235 31.825 31.700 -0.184 0.000 0.820 170 Y N -4.604 115.646 120.300 -0.083 0.000 2.644 170 Y HA 0.596 nan 4.550 nan 0.000 0.338 170 Y C -2.110 173.764 175.900 -0.043 0.000 1.119 170 Y CA -2.442 55.630 58.100 -0.046 0.000 1.060 170 Y CB 2.065 40.556 38.460 0.051 0.000 1.294 170 Y HN -0.115 7.741 8.280 -0.708 0.000 0.472 171 W N -2.447 119.080 121.300 0.378 0.000 2.512 171 W HA 0.273 nan 4.660 nan 0.000 0.335 171 W C -1.018 175.719 176.519 0.363 0.000 1.088 171 W CA -1.517 56.026 57.345 0.330 0.000 1.236 171 W CB 2.819 32.424 29.460 0.241 0.000 1.307 171 W HN 0.516 9.022 8.180 0.544 0.000 0.567 172 I N 2.436 123.363 120.570 0.594 0.000 2.389 172 I HA 0.629 nan 4.170 nan 0.000 0.288 172 I C -2.333 174.019 176.117 0.391 0.000 0.999 172 I CA -1.673 59.877 61.300 0.416 0.000 1.129 172 I CB 2.584 40.788 38.000 0.341 0.000 1.288 172 I HN 0.590 9.088 8.210 0.643 0.097 0.444 173 I N 9.299 130.059 120.570 0.316 0.000 2.378 173 I HA 0.450 nan 4.170 nan 0.000 0.291 173 I C -1.999 174.192 176.117 0.124 0.000 0.992 173 I CA -1.605 59.826 61.300 0.218 0.000 1.154 173 I CB 2.657 40.750 38.000 0.155 0.000 1.315 173 I HN 0.914 9.285 8.210 0.267 0.000 0.448 174 K N 7.234 127.629 120.400 -0.008 0.000 2.312 174 K HA 0.137 nan 4.320 nan 0.000 0.287 174 K C -1.582 174.845 176.600 -0.288 0.000 1.062 174 K CA -0.052 55.979 56.287 -0.427 0.000 0.934 174 K CB 1.051 33.414 32.500 -0.227 0.000 1.027 174 K HN 0.439 8.746 8.250 0.096 0.000 0.478 175 N N 5.776 124.266 118.700 -0.350 0.000 2.518 175 N HA 0.244 nan 4.740 nan 0.000 0.284 175 N C -1.678 173.593 175.510 -0.398 0.000 1.230 175 N CA -1.511 51.311 53.050 -0.380 0.000 0.941 175 N CB 3.192 41.335 38.487 -0.573 0.000 1.219 175 N HN -0.284 7.825 8.380 -0.451 0.000 0.560 176 S N -0.837 114.549 115.700 -0.524 0.000 2.457 176 S HA 0.274 nan 4.470 nan 0.000 0.237 176 S C -0.356 174.121 174.600 -0.205 0.000 1.213 176 S CA -0.801 57.137 58.200 -0.437 0.000 1.218 176 S CB -0.305 62.480 63.200 -0.692 0.000 0.922 176 S HN 0.459 8.363 8.310 -0.676 0.000 0.488 177 W N 0.944 122.082 121.300 -0.270 0.000 1.903 177 W HA 0.291 nan 4.660 nan 0.000 0.349 177 W C -0.555 175.932 176.519 -0.054 0.000 0.814 177 W CA -2.481 54.727 57.345 -0.228 0.000 2.728 177 W CB -1.367 27.854 29.460 -0.399 0.000 1.621 177 W HN -0.118 7.978 8.180 -0.140 0.000 0.644 178 T N -4.548 110.076 114.554 0.117 0.000 0.541 178 T HA -0.227 nan 4.350 nan 0.000 0.774 178 T C 1.238 176.042 174.700 0.173 0.000 0.992 178 T CA 1.060 63.227 62.100 0.113 0.000 4.077 178 T CB -0.869 68.065 68.868 0.110 0.000 2.303 178 T HN -0.536 7.655 8.240 0.023 0.063 0.398 179 T N -3.415 111.225 114.554 0.143 0.000 3.085 179 T HA -0.066 nan 4.350 nan 0.000 0.263 179 T C 1.735 176.532 174.700 0.161 0.000 1.127 179 T CA 2.230 64.423 62.100 0.155 0.000 1.103 179 T CB -0.358 68.581 68.868 0.117 0.000 0.921 179 T HN 0.337 8.645 8.240 0.112 0.000 0.510 180 Q N -0.412 119.489 119.800 0.168 0.000 2.369 180 Q HA -0.165 nan 4.340 nan 0.000 0.206 180 Q C -0.066 176.053 176.000 0.197 0.000 0.963 180 Q CA 1.213 57.104 55.803 0.147 0.000 0.894 180 Q CB 0.062 28.877 28.738 0.129 0.000 0.965 180 Q HN -0.335 7.981 8.270 0.168 0.055 0.475 181 W N -0.503 120.863 121.300 0.110 0.000 2.516 181 W HA -0.081 nan 4.660 nan 0.000 0.343 181 W C -0.961 175.649 176.519 0.151 0.000 1.094 181 W CA 0.450 57.890 57.345 0.158 0.000 1.250 181 W CB 1.954 31.579 29.460 0.275 0.000 1.308 181 W HN -0.977 7.402 8.180 0.427 0.057 0.588 182 G N 5.106 113.309 108.800 -0.996 0.000 2.578 182 G HA2 -0.541 nan 3.960 nan 0.000 0.275 182 G HA3 -0.541 nan 3.960 nan 0.000 0.275 182 G C -0.541 174.182 174.900 -0.294 0.000 1.271 182 G CA 0.195 44.784 45.100 -0.851 0.000 0.941 182 G HN 0.040 7.615 8.290 -1.191 0.000 0.564 183 E N 3.867 124.017 120.200 -0.084 0.000 1.856 183 E HA -0.094 nan 4.350 nan 0.000 0.263 183 E C -0.130 176.535 176.600 0.109 0.000 1.137 183 E CA -0.742 55.651 56.400 -0.012 0.000 1.007 183 E CB -0.838 28.876 29.700 0.023 0.000 1.117 183 E HN -0.058 8.316 8.360 0.023 0.000 0.438 184 E N 3.177 123.430 120.200 0.087 0.000 2.252 184 E HA -0.419 nan 4.350 nan 0.000 0.218 184 E C 0.016 176.781 176.600 0.274 0.000 1.253 184 E CA 0.674 57.170 56.400 0.159 0.000 0.705 184 E CB -2.610 27.177 29.700 0.145 0.000 1.172 184 E HN 0.231 8.603 8.360 0.020 0.000 0.369 185 G N -5.523 103.424 108.800 0.246 0.000 2.234 185 G HA2 -0.447 nan 3.960 nan 0.000 0.260 185 G HA3 -0.447 nan 3.960 nan 0.000 0.260 185 G C -0.996 173.998 174.900 0.157 0.000 0.987 185 G CA 0.569 45.820 45.100 0.252 0.000 0.625 185 G HN 0.498 8.912 8.290 0.206 0.000 0.532 186 Y N 0.058 120.457 120.300 0.164 0.000 2.403 186 Y HA 0.637 nan 4.550 nan 0.000 0.323 186 Y C -1.728 174.175 175.900 0.005 0.000 1.226 186 Y CA 0.046 58.213 58.100 0.111 0.000 1.235 186 Y CB 2.394 40.889 38.460 0.059 0.000 1.248 186 Y HN -0.585 7.725 8.280 0.400 0.209 0.489 187 I N -0.897 119.692 120.570 0.032 0.000 2.686 187 I HA 0.516 nan 4.170 nan 0.000 0.295 187 I C -2.530 173.468 176.117 -0.198 0.000 1.114 187 I CA -2.047 59.005 61.300 -0.414 0.000 1.038 187 I CB 4.050 41.461 38.000 -0.980 0.000 1.238 187 I HN 0.548 8.834 8.210 0.127 0.000 0.420 188 R N 6.696 127.071 120.500 -0.209 0.000 2.437 188 R HA 0.793 nan 4.340 nan 0.000 0.310 188 R C -1.612 174.671 176.300 -0.029 0.000 0.955 188 R CA -1.253 54.804 56.100 -0.071 0.000 0.851 188 R CB 2.024 32.174 30.300 -0.250 0.000 1.161 188 R HN -0.098 8.025 8.270 -0.245 0.000 0.446 189 I N -2.637 118.025 120.570 0.152 0.000 2.785 189 I HA 0.475 nan 4.170 nan 0.000 0.302 189 I C -2.255 174.037 176.117 0.292 0.000 1.069 189 I CA -2.908 58.509 61.300 0.195 0.000 1.045 189 I CB 4.293 42.440 38.000 0.245 0.000 1.236 189 I HN -0.023 8.361 8.210 0.291 0.000 0.429 190 A N 1.890 124.846 122.820 0.228 0.000 2.511 190 A HA -0.035 nan 4.320 nan 0.000 0.242 190 A C -1.481 176.217 177.584 0.191 0.000 1.069 190 A CA 0.249 52.398 52.037 0.187 0.000 0.763 190 A CB 0.010 19.093 19.000 0.139 0.000 1.001 190 A HN 0.264 8.532 8.150 0.197 0.000 0.498 191 K N 4.077 124.493 120.400 0.026 0.000 2.130 191 K HA -0.023 nan 4.320 nan 0.000 0.268 191 K C 0.311 176.883 176.600 -0.048 0.000 0.983 191 K CA -1.059 55.144 56.287 -0.140 0.000 0.893 191 K CB 0.920 32.973 32.500 -0.746 0.000 1.066 191 K HN 0.009 8.154 8.250 -0.005 0.102 0.450 192 G N 5.552 114.382 108.800 0.049 0.000 2.192 192 G HA2 -0.261 nan 3.960 nan 0.000 0.193 192 G HA3 -0.261 nan 3.960 nan 0.000 0.193 192 G C -1.098 173.847 174.900 0.075 0.000 0.999 192 G CA -0.062 45.059 45.100 0.035 0.000 0.659 192 G HN 0.474 9.370 8.290 0.177 -0.500 0.503 199 Q N 0.540 120.453 119.800 0.187 0.000 2.297 199 Q HA 0.124 nan 4.340 nan 0.000 0.267 199 Q C 0.585 176.695 176.000 0.184 0.000 1.006 199 Q CA -0.032 55.885 55.803 0.189 0.000 0.896 199 Q CB 0.291 29.167 28.738 0.230 0.000 1.186 199 Q HN 0.215 8.629 8.270 0.240 0.000 0.392 200 c N -0.024 118.671 118.600 0.159 0.000 4.358 200 c HA -0.436 nan 4.570 nan 0.000 0.287 200 c C -0.032 174.086 174.090 0.046 0.000 1.414 200 c CA 0.408 56.808 56.329 0.118 0.000 1.949 200 c CB -3.161 39.478 42.510 0.215 0.000 1.274 200 c HN 0.953 9.270 8.230 0.145 0.000 0.793 201 L N -5.227 116.029 121.223 0.055 0.000 3.608 201 L HA -0.506 nan 4.340 nan 0.000 0.422 201 L C 0.865 177.735 176.870 0.000 0.000 1.260 201 L CA 0.385 55.240 54.840 0.026 0.000 0.889 201 L CB -2.679 39.381 42.059 0.001 0.000 1.821 201 L HN -0.227 8.001 8.230 0.081 0.051 0.884 202 V N 1.071 120.992 119.914 0.013 0.000 2.720 202 V HA -0.331 nan 4.120 nan 0.000 0.256 202 V C 0.335 176.363 176.094 -0.110 0.000 1.082 202 V CA 2.847 65.104 62.300 -0.071 0.000 1.101 202 V CB -0.490 31.272 31.823 -0.101 0.000 0.693 202 V HN -0.087 8.141 8.190 0.064 0.000 0.479 203 K N -4.537 115.845 120.400 -0.031 0.000 2.393 203 K HA -0.027 nan 4.320 nan 0.000 0.193 203 K C 1.650 178.233 176.600 -0.028 0.000 1.026 203 K CA 1.616 57.889 56.287 -0.024 0.000 1.064 203 K CB 0.098 32.626 32.500 0.046 0.000 0.833 203 K HN -0.418 8.073 8.250 0.014 -0.232 0.521 204 E N -0.612 119.571 120.200 -0.028 0.000 2.072 204 E HA -0.179 nan 4.350 nan 0.000 0.191 204 E C 0.805 177.385 176.600 -0.033 0.000 0.985 204 E CA 2.038 58.424 56.400 -0.024 0.000 0.801 204 E CB 0.204 29.892 29.700 -0.021 0.000 0.750 204 E HN -0.507 7.780 8.360 -0.031 0.055 0.452 205 E N -1.458 118.714 120.200 -0.047 0.000 3.132 205 E HA 0.171 nan 4.350 nan 0.000 0.241 205 E C -2.175 174.393 176.600 -0.052 0.000 1.196 205 E CA -1.083 55.292 56.400 -0.041 0.000 0.869 205 E CB 1.002 30.679 29.700 -0.039 0.000 1.387 205 E HN 0.012 8.337 8.360 -0.059 0.000 0.393 206 A N 3.216 125.996 122.820 -0.066 0.000 2.276 206 A HA 0.694 nan 4.320 nan 0.000 0.316 206 A C -1.287 176.241 177.584 -0.094 0.000 1.229 206 A CA -1.377 50.603 52.037 -0.095 0.000 0.851 206 A CB 1.116 20.035 19.000 -0.134 0.000 1.165 206 A HN 0.148 8.260 8.150 -0.063 0.000 0.513 207 S N 2.249 117.916 115.700 -0.054 0.000 2.671 207 S HA 0.923 nan 4.470 nan 0.000 0.277 207 S C -1.979 172.577 174.600 -0.073 0.000 1.165 207 S CA -1.040 57.140 58.200 -0.033 0.000 0.822 207 S CB 3.439 66.755 63.200 0.193 0.000 1.150 207 S HN 0.943 9.241 8.310 -0.021 0.000 0.479 208 S N -1.767 113.819 115.700 -0.189 0.000 2.537 208 S HA 0.476 nan 4.470 nan 0.000 0.270 208 S C -2.371 171.944 174.600 -0.475 0.000 1.142 208 S CA -0.723 57.317 58.200 -0.267 0.000 0.870 208 S CB 2.232 65.302 63.200 -0.218 0.000 1.112 208 S HN 0.515 8.732 8.310 -0.155 0.000 0.466 209 A N 4.177 126.596 122.820 -0.667 0.000 2.351 209 A HA 0.524 nan 4.320 nan 0.000 0.257 209 A C -1.077 176.424 177.584 -0.138 0.000 1.087 209 A CA -0.786 50.907 52.037 -0.574 0.000 0.798 209 A CB 0.765 19.485 19.000 -0.467 0.000 1.033 209 A HN 0.176 8.382 8.150 -0.484 -0.347 0.488 210 V N 2.040 121.913 119.914 -0.068 0.000 2.459 210 V HA 0.252 nan 4.120 nan 0.000 0.295 210 V C -1.159 174.962 176.094 0.046 0.000 1.029 210 V CA -0.575 61.740 62.300 0.024 0.000 0.874 210 V CB 2.163 34.002 31.823 0.027 0.000 0.985 210 V HN 0.136 8.267 8.190 -0.098 0.000 0.438 211 V N 0.253 120.215 119.914 0.080 0.000 2.581 211 V HA 0.721 nan 4.120 nan 0.000 0.303 211 V C -0.423 175.724 176.094 0.089 0.000 1.041 211 V CA -1.957 60.421 62.300 0.130 0.000 0.907 211 V CB 1.547 33.522 31.823 0.253 0.000 0.994 211 V HN 0.247 8.478 8.190 0.068 0.000 0.442 212 G N 0.000 108.857 108.800 0.095 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.137 45.100 0.062 0.000 0.502 212 G HN 0.000 8.359 8.290 0.115 0.000 0.925