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 1a2b_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD VACGKTCLLI VFSKDQFPEV YVPTVFENYV ADIEVDGKQV DATA SEQUENCE ELALWDTAGQ EDYDRLRPLS YPDTDVILMC FSIDSPDSLE NIPEKWTPEV DATA SEQUENCE KHFCPNVPII LVGNKKDLRN DEHTRRELAK MKQEPVKPEE GRDMANRIGA DATA SEQUENCE FGYMECSAKT KDGVREVFEM ATRAALQA 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.142 176.117 0.042 0.000 1.063 4 I CA 0.000 61.320 61.300 0.033 0.000 1.566 4 I CB 0.000 38.017 38.000 0.029 0.000 1.214 5 R N 4.972 125.499 120.500 0.044 0.000 2.407 5 R HA 0.797 5.135 4.340 -0.003 0.000 0.303 5 R C -1.060 175.275 176.300 0.057 0.000 0.981 5 R CA -0.650 55.485 56.100 0.058 0.000 0.905 5 R CB 0.948 31.285 30.300 0.061 0.000 1.099 5 R HN 0.375 nan 8.270 nan 0.000 0.459 6 K N 2.860 123.304 120.400 0.074 0.000 2.469 6 K HA 0.294 4.612 4.320 -0.003 0.000 0.254 6 K C -1.396 175.262 176.600 0.097 0.000 0.939 6 K CA -0.823 55.503 56.287 0.065 0.000 0.812 6 K CB 2.159 34.689 32.500 0.050 0.000 1.301 6 K HN 0.545 nan 8.250 nan 0.000 0.433 7 K N 2.322 122.762 120.400 0.066 0.000 2.270 7 K HA 0.560 4.879 4.320 -0.003 0.000 0.255 7 K C -1.125 175.492 176.600 0.029 0.000 0.936 7 K CA -0.788 55.545 56.287 0.076 0.000 0.809 7 K CB 0.974 33.462 32.500 -0.020 0.000 1.131 7 K HN 0.490 nan 8.250 nan 0.000 0.427 8 L N 1.677 122.956 121.223 0.094 0.000 2.422 8 L HA 0.634 4.972 4.340 -0.003 0.000 0.264 8 L C -1.771 175.169 176.870 0.116 0.000 0.984 8 L CA -0.699 54.182 54.840 0.069 0.000 0.819 8 L CB 2.062 44.169 42.059 0.080 0.000 1.330 8 L HN 0.298 nan 8.230 nan 0.000 0.410 9 V N 4.424 124.379 119.914 0.068 0.000 2.495 9 V HA 0.534 4.652 4.120 -0.003 0.000 0.298 9 V C -0.197 175.956 176.094 0.100 0.000 1.031 9 V CA -0.434 61.939 62.300 0.121 0.000 0.871 9 V CB 1.743 33.636 31.823 0.117 0.000 0.988 9 V HN 0.873 nan 8.190 nan 0.000 0.432 10 I N 5.996 126.632 120.570 0.110 0.000 2.392 10 I HA 0.780 4.949 4.170 -0.003 0.000 0.295 10 I C -0.677 175.441 176.117 0.003 0.000 0.985 10 I CA -0.435 60.888 61.300 0.038 0.000 1.221 10 I CB 1.540 39.569 38.000 0.048 0.000 1.366 10 I HN 0.604 nan 8.210 nan 0.000 0.467 11 V N 3.793 123.647 119.914 -0.100 0.000 3.087 11 V HA 1.091 5.209 4.120 -0.003 0.000 0.306 11 V C -0.531 175.197 176.094 -0.610 0.000 1.187 11 V CA 0.103 62.230 62.300 -0.288 0.000 0.999 11 V CB 1.162 32.901 31.823 -0.140 0.000 1.049 11 V HN 1.105 nan 8.190 nan 0.000 0.431 12 G N 1.267 109.366 108.800 -1.168 0.000 2.320 12 G HA2 0.411 4.369 3.960 -0.003 0.000 0.297 12 G HA3 0.411 4.369 3.960 -0.003 0.000 0.297 12 G C -1.636 172.839 174.900 -0.709 0.000 1.344 12 G CA -0.452 43.938 45.100 -1.183 0.000 0.851 12 G HN 0.923 nan 8.290 nan 0.000 0.567 13 D N -1.005 119.338 120.400 -0.094 0.000 2.335 13 D HA 0.312 4.950 4.640 -0.003 0.000 0.236 13 D C 1.011 177.407 176.300 0.160 0.000 1.297 13 D CA 0.020 54.187 54.000 0.279 0.000 0.906 13 D CB 0.738 41.716 40.800 0.296 0.000 1.164 13 D HN 0.259 nan 8.370 nan 0.000 0.469 14 V N 0.666 120.704 119.914 0.206 0.000 2.655 14 V HA 0.287 4.405 4.120 -0.003 0.000 0.300 14 V C 0.846 176.987 176.094 0.079 0.000 1.044 14 V CA 0.449 62.848 62.300 0.164 0.000 1.095 14 V CB 0.449 32.391 31.823 0.199 0.000 0.952 14 V HN 0.785 nan 8.190 nan 0.000 0.485 15 A N 3.411 126.239 122.820 0.013 0.000 2.745 15 A HA -0.241 4.077 4.320 -0.003 0.000 0.296 15 A C 1.238 178.749 177.584 -0.122 0.000 1.500 15 A CA 0.949 52.871 52.037 -0.192 0.000 0.766 15 A CB -2.039 16.774 19.000 -0.311 0.000 1.030 15 A HN 1.889 nan 8.150 nan 0.000 0.489 16 C N -2.650 116.614 119.300 -0.060 0.000 2.791 16 C HA 0.596 5.055 4.460 -0.003 0.000 0.270 16 C C 2.001 176.951 174.990 -0.067 0.000 1.257 16 C CA 0.471 59.464 59.018 -0.041 0.000 1.699 16 C CB -0.778 26.959 27.740 -0.005 0.000 1.904 16 C HN 2.604 nan 8.230 nan 0.000 0.603 17 G N 1.173 109.922 108.800 -0.085 0.000 2.159 17 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.227 17 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.227 17 G C 0.890 175.765 174.900 -0.042 0.000 0.986 17 G CA 0.454 45.515 45.100 -0.066 0.000 0.651 17 G HN 0.550 nan 8.290 nan 0.000 0.523 18 K N -0.254 120.121 120.400 -0.042 0.000 2.015 18 K HA -0.168 4.150 4.320 -0.003 0.000 0.216 18 K C 2.613 179.225 176.600 0.020 0.000 1.052 18 K CA 2.242 58.519 56.287 -0.017 0.000 0.937 18 K CB -0.415 32.071 32.500 -0.023 0.000 0.719 18 K HN 0.415 nan 8.250 nan 0.000 0.446 19 T N 0.876 115.439 114.554 0.015 0.000 2.643 19 T HA -0.167 4.182 4.350 -0.003 0.000 0.264 19 T C 2.196 176.871 174.700 -0.041 0.000 1.045 19 T CA 1.396 63.507 62.100 0.018 0.000 1.155 19 T CB -0.521 68.364 68.868 0.029 0.000 0.863 19 T HN 0.310 nan 8.240 nan 0.000 0.420 20 C N 1.138 120.382 119.300 -0.094 0.000 2.391 20 C HA -0.091 4.368 4.460 -0.003 0.000 0.276 20 C C 2.647 177.634 174.990 -0.005 0.000 1.217 20 C CA 0.597 59.520 59.018 -0.159 0.000 1.766 20 C CB -1.478 26.094 27.740 -0.281 0.000 2.046 20 C HN 0.507 nan 8.230 nan 0.000 0.475 21 L N 0.360 121.616 121.223 0.055 0.000 1.971 21 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 21 L C 2.274 179.243 176.870 0.166 0.000 1.072 21 L CA 1.966 56.887 54.840 0.135 0.000 0.758 21 L CB -0.895 41.240 42.059 0.127 0.000 0.889 21 L HN 0.182 nan 8.230 nan 0.000 0.433 22 L N -0.661 120.642 121.223 0.134 0.000 2.131 22 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 22 L C 2.343 179.131 176.870 -0.136 0.000 1.092 22 L CA 1.311 56.210 54.840 0.099 0.000 0.759 22 L CB -0.629 41.491 42.059 0.101 0.000 0.903 22 L HN 0.296 nan 8.230 nan 0.000 0.435 23 I N -1.795 118.649 120.570 -0.211 0.000 2.286 23 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 23 I C 2.488 178.511 176.117 -0.157 0.000 1.104 23 I CA 0.894 62.017 61.300 -0.295 0.000 1.397 23 I CB -1.039 36.813 38.000 -0.247 0.000 1.072 23 I HN 0.018 nan 8.210 nan 0.000 0.417 24 V N 1.312 121.203 119.914 -0.038 0.000 2.231 24 V HA -0.335 3.784 4.120 -0.003 0.000 0.248 24 V C 2.467 178.540 176.094 -0.035 0.000 1.054 24 V CA 2.233 64.548 62.300 0.026 0.000 1.015 24 V CB -0.899 31.006 31.823 0.137 0.000 0.638 24 V HN 0.313 nan 8.190 nan 0.000 0.444 25 F N 1.985 121.816 119.950 -0.198 0.000 2.154 25 F HA -0.218 4.308 4.527 -0.002 0.000 0.301 25 F C 2.324 177.932 175.800 -0.321 0.000 1.087 25 F CA 1.902 59.689 58.000 -0.355 0.000 1.274 25 F CB -0.262 38.255 39.000 -0.806 0.000 1.009 25 F HN 0.292 nan 8.300 nan 0.000 0.485 26 S N -2.244 113.173 115.700 -0.472 0.000 2.539 26 S HA 0.250 4.718 4.470 -0.003 0.000 0.221 26 S C 1.074 175.486 174.600 -0.314 0.000 0.987 26 S CA -0.385 57.516 58.200 -0.498 0.000 0.929 26 S CB 0.188 63.190 63.200 -0.329 0.000 0.832 26 S HN 0.304 nan 8.310 nan 0.000 0.492 27 K N 0.372 120.624 120.400 -0.247 0.000 2.585 27 K HA 0.213 4.532 4.320 -0.003 0.000 0.210 27 K C -0.496 176.031 176.600 -0.121 0.000 1.294 27 K CA 0.604 56.791 56.287 -0.166 0.000 1.025 27 K CB 0.378 32.789 32.500 -0.148 0.000 1.076 27 K HN 0.195 nan 8.250 nan 0.000 0.613 28 D N 1.748 122.075 120.400 -0.121 0.000 2.921 28 D HA -0.207 4.432 4.640 -0.003 0.000 0.202 28 D C -0.126 176.164 176.300 -0.016 0.000 1.082 28 D CA 1.778 55.737 54.000 -0.068 0.000 1.014 28 D CB -0.366 40.390 40.800 -0.073 0.000 1.120 28 D HN 0.521 nan 8.370 nan 0.000 0.416 29 Q N -0.358 119.433 119.800 -0.016 0.000 2.222 29 Q HA 0.473 4.811 4.340 -0.003 0.000 0.252 29 Q C -0.556 175.499 176.000 0.091 0.000 0.926 29 Q CA -0.732 55.089 55.803 0.030 0.000 0.899 29 Q CB 1.379 30.116 28.738 -0.002 0.000 1.250 29 Q HN 0.266 nan 8.270 nan 0.000 0.441 30 F N 2.530 122.455 119.950 -0.041 0.000 2.332 30 F HA 0.404 4.929 4.527 -0.003 0.000 0.368 30 F C -2.231 173.556 175.800 -0.022 0.000 1.110 30 F CA -2.546 55.435 58.000 -0.032 0.000 1.087 30 F CB 0.969 39.954 39.000 -0.025 0.000 1.235 30 F HN 0.478 nan 8.300 nan 0.000 0.470 31 P HA -0.068 nan 4.420 nan 0.000 0.259 31 P C 0.372 177.548 177.300 -0.207 0.000 1.163 31 P CA 0.478 63.432 63.100 -0.243 0.000 0.760 31 P CB 0.652 32.186 31.700 -0.277 0.000 0.762 32 E N 1.571 121.731 120.200 -0.066 0.000 2.033 32 E HA -0.023 4.325 4.350 -0.003 0.000 0.189 32 E C 0.665 177.263 176.600 -0.003 0.000 0.979 32 E CA 1.048 57.444 56.400 -0.006 0.000 0.802 32 E CB -0.158 29.549 29.700 0.013 0.000 0.763 32 E HN 0.382 nan 8.360 nan 0.000 0.449 33 V N 0.257 120.165 119.914 -0.011 0.000 2.394 33 V HA 0.262 4.381 4.120 -0.003 0.000 0.282 33 V C -0.371 175.745 176.094 0.037 0.000 1.031 33 V CA -1.140 61.167 62.300 0.011 0.000 0.881 33 V CB 0.683 32.500 31.823 -0.011 0.000 0.982 33 V HN 0.061 nan 8.190 nan 0.000 0.451 34 Y N 6.748 127.013 120.300 -0.059 0.000 2.480 34 Y HA 0.574 5.122 4.550 -0.003 0.000 0.341 34 Y C -0.099 175.777 175.900 -0.040 0.000 1.031 34 Y CA -1.126 56.938 58.100 -0.060 0.000 1.295 34 Y CB 0.939 39.373 38.460 -0.043 0.000 1.162 34 Y HN 0.790 nan 8.280 nan 0.000 0.523 35 V N 6.116 125.896 119.914 -0.224 0.000 2.483 35 V HA 0.634 4.752 4.120 -0.003 0.000 0.297 35 V C -2.772 173.153 176.094 -0.282 0.000 1.027 35 V CA -2.536 59.552 62.300 -0.354 0.000 0.855 35 V CB 1.133 32.857 31.823 -0.165 0.000 0.995 35 V HN 0.681 nan 8.190 nan 0.000 0.424 36 P HA 0.245 nan 4.420 nan 0.000 0.266 36 P C 0.044 177.290 177.300 -0.090 0.000 1.195 36 P CA 0.480 63.520 63.100 -0.100 0.000 0.768 36 P CB 0.376 32.024 31.700 -0.086 0.000 0.838 37 T N 1.697 116.219 114.554 -0.053 0.000 2.856 37 T HA 0.175 4.523 4.350 -0.003 0.000 0.292 37 T C 1.391 175.936 174.700 -0.258 0.000 0.980 37 T CA -0.531 61.501 62.100 -0.113 0.000 1.091 37 T CB 1.053 69.901 68.868 -0.033 0.000 0.936 37 T HN -0.001 nan 8.240 nan 0.000 0.503 38 V N 1.905 121.659 119.914 -0.267 0.000 2.521 38 V HA 0.353 4.472 4.120 -0.003 0.000 0.239 38 V C 0.004 176.137 176.094 0.064 0.000 1.053 38 V CA 0.818 62.932 62.300 -0.311 0.000 1.073 38 V CB -0.455 31.309 31.823 -0.099 0.000 0.746 38 V HN 0.958 nan 8.190 nan 0.000 0.476 39 F N -2.071 117.778 119.950 -0.167 0.000 2.765 39 F HA 0.804 5.330 4.527 -0.003 0.000 0.313 39 F C -1.463 174.244 175.800 -0.156 0.000 1.136 39 F CA -1.038 56.889 58.000 -0.122 0.000 0.952 39 F CB 1.004 39.950 39.000 -0.090 0.000 1.268 39 F HN -0.172 nan 8.300 nan 0.000 0.441 40 E N 1.314 121.402 120.200 -0.186 0.000 2.416 40 E HA 0.408 4.756 4.350 -0.003 0.000 0.280 40 E C -1.919 174.387 176.600 -0.489 0.000 1.055 40 E CA -0.918 55.215 56.400 -0.445 0.000 0.825 40 E CB 2.754 32.188 29.700 -0.444 0.000 1.312 40 E HN 0.809 nan 8.360 nan 0.000 0.452 41 N N 0.774 119.019 118.700 -0.758 0.000 2.225 41 N HA 0.522 5.260 4.740 -0.003 0.000 0.298 41 N C -1.394 173.617 175.510 -0.831 0.000 1.076 41 N CA -0.290 52.327 53.050 -0.721 0.000 0.792 41 N CB 1.757 39.833 38.487 -0.685 0.000 1.498 41 N HN 0.254 nan 8.380 nan 0.000 0.474 42 Y N -0.436 119.797 120.300 -0.112 0.000 2.644 42 Y HA 0.596 5.144 4.550 -0.003 0.000 0.338 42 Y C -0.394 175.503 175.900 -0.005 0.000 1.119 42 Y CA -0.784 57.288 58.100 -0.048 0.000 1.060 42 Y CB 1.464 39.922 38.460 -0.003 0.000 1.294 42 Y HN 0.120 nan 8.280 nan 0.000 0.472 43 V N 0.611 120.634 119.914 0.182 0.000 3.007 43 V HA 0.982 5.101 4.120 -0.003 0.000 0.311 43 V C -1.498 174.632 176.094 0.060 0.000 1.120 43 V CA -0.451 61.918 62.300 0.115 0.000 0.980 43 V CB 1.861 33.721 31.823 0.063 0.000 1.033 43 V HN 1.124 nan 8.190 nan 0.000 0.429 44 A N 3.597 126.448 122.820 0.052 0.000 2.599 44 A HA 0.720 5.038 4.320 -0.003 0.000 0.294 44 A C -1.720 175.874 177.584 0.016 0.000 1.055 44 A CA -0.692 51.317 52.037 -0.047 0.000 0.683 44 A CB 1.652 20.543 19.000 -0.182 0.000 1.278 44 A HN 0.744 nan 8.150 nan 0.000 0.412 45 D N 0.353 120.731 120.400 -0.036 0.000 2.272 45 D HA 0.708 5.346 4.640 -0.003 0.000 0.247 45 D C -0.919 175.407 176.300 0.043 0.000 0.990 45 D CA -0.026 53.984 54.000 0.017 0.000 0.931 45 D CB 2.503 43.300 40.800 -0.005 0.000 1.195 45 D HN 0.563 nan 8.370 nan 0.000 0.477 46 I N 0.012 120.633 120.570 0.084 0.000 2.787 46 I HA 0.139 4.307 4.170 -0.003 0.000 0.294 46 I C -1.571 174.597 176.117 0.084 0.000 1.365 46 I CA -0.514 60.854 61.300 0.113 0.000 1.029 46 I CB 2.307 40.436 38.000 0.216 0.000 1.313 46 I HN 0.207 nan 8.210 nan 0.000 0.431 47 E N 6.061 126.304 120.200 0.072 0.000 2.158 47 E HA 0.614 4.962 4.350 -0.003 0.000 0.271 47 E C -1.528 175.108 176.600 0.061 0.000 0.911 47 E CA -0.721 55.712 56.400 0.055 0.000 0.767 47 E CB 2.718 32.441 29.700 0.039 0.000 1.120 47 E HN 0.291 nan 8.360 nan 0.000 0.405 48 V N 2.760 122.707 119.914 0.055 0.000 2.668 48 V HA 0.122 4.240 4.120 -0.003 0.000 0.304 48 V C -0.645 175.474 176.094 0.042 0.000 1.071 48 V CA -1.006 61.326 62.300 0.053 0.000 0.894 48 V CB 1.823 33.682 31.823 0.060 0.000 1.008 48 V HN 0.758 nan 8.190 nan 0.000 0.425 49 D N 3.644 124.067 120.400 0.038 0.000 2.751 49 D HA -0.187 4.452 4.640 -0.003 0.000 0.233 49 D C 1.352 177.669 176.300 0.028 0.000 1.149 49 D CA 2.138 56.157 54.000 0.032 0.000 0.682 49 D CB -1.256 39.564 40.800 0.034 0.000 1.068 49 D HN 1.563 nan 8.370 nan 0.000 0.429 50 G N -1.643 107.173 108.800 0.028 0.000 2.320 50 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.242 50 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.242 50 G C 0.458 175.373 174.900 0.025 0.000 1.033 50 G CA 0.601 45.716 45.100 0.024 0.000 0.620 50 G HN 0.459 nan 8.290 nan 0.000 0.517 51 K N 0.744 121.161 120.400 0.028 0.000 2.326 51 K HA 0.566 4.884 4.320 -0.003 0.000 0.275 51 K C 0.248 176.868 176.600 0.034 0.000 1.018 51 K CA -0.088 56.216 56.287 0.029 0.000 0.962 51 K CB 1.083 33.600 32.500 0.030 0.000 0.953 51 K HN 0.396 nan 8.250 nan 0.000 0.475 52 Q N 1.953 121.772 119.800 0.031 0.000 2.314 52 Q HA 0.429 4.767 4.340 -0.003 0.000 0.259 52 Q C -1.495 174.530 176.000 0.040 0.000 0.951 52 Q CA -0.542 55.281 55.803 0.034 0.000 0.909 52 Q CB 1.059 29.813 28.738 0.026 0.000 1.236 52 Q HN 0.326 nan 8.270 nan 0.000 0.444 53 V N 4.146 124.091 119.914 0.052 0.000 2.577 53 V HA 0.390 4.508 4.120 -0.003 0.000 0.303 53 V C -0.820 175.319 176.094 0.075 0.000 1.042 53 V CA -0.956 61.381 62.300 0.062 0.000 0.872 53 V CB 1.871 33.735 31.823 0.069 0.000 0.998 53 V HN 0.783 nan 8.190 nan 0.000 0.423 54 E N 3.865 124.107 120.200 0.071 0.000 2.259 54 E HA 0.570 4.918 4.350 -0.003 0.000 0.281 54 E C -0.924 175.742 176.600 0.110 0.000 1.027 54 E CA -0.303 56.144 56.400 0.079 0.000 0.838 54 E CB 1.266 31.005 29.700 0.064 0.000 1.066 54 E HN 0.369 nan 8.360 nan 0.000 0.401 55 L N 2.211 123.518 121.223 0.139 0.000 2.341 55 L HA 0.568 4.906 4.340 -0.003 0.000 0.278 55 L C -0.668 176.329 176.870 0.212 0.000 1.005 55 L CA -0.644 54.309 54.840 0.187 0.000 0.818 55 L CB 1.694 43.903 42.059 0.251 0.000 1.259 55 L HN 0.634 nan 8.230 nan 0.000 0.418 56 A N 5.895 128.864 122.820 0.249 0.000 2.260 56 A HA 0.648 4.966 4.320 -0.003 0.000 0.312 56 A C -0.692 177.156 177.584 0.440 0.000 1.321 56 A CA -0.377 51.859 52.037 0.331 0.000 0.928 56 A CB -0.201 19.070 19.000 0.452 0.000 1.158 56 A HN 0.646 nan 8.150 nan 0.000 0.542 57 L N 2.968 124.420 121.223 0.381 0.000 2.287 57 L HA 0.286 4.625 4.340 -0.003 0.000 0.280 57 L C -1.154 175.954 176.870 0.398 0.000 1.055 57 L CA -0.377 54.719 54.840 0.427 0.000 0.863 57 L CB 0.305 42.624 42.059 0.434 0.000 1.245 57 L HN 0.712 nan 8.230 nan 0.000 0.432 58 W N 2.221 123.599 121.300 0.129 0.000 2.342 58 W HA 0.254 4.913 4.660 -0.000 0.000 0.310 58 W C 0.475 177.050 176.519 0.092 0.000 1.128 58 W CA -0.457 56.935 57.345 0.080 0.000 1.322 58 W CB 0.413 29.904 29.460 0.051 0.000 1.251 58 W HN 0.317 nan 8.180 nan 0.000 0.439 59 D N 1.966 122.513 120.400 0.244 0.000 2.255 59 D HA 0.363 5.001 4.640 -0.003 0.000 0.249 59 D C 0.179 176.571 176.300 0.154 0.000 1.078 59 D CA 0.178 54.295 54.000 0.194 0.000 0.896 59 D CB 1.254 42.167 40.800 0.189 0.000 1.194 59 D HN 0.326 nan 8.370 nan 0.000 0.429 60 T N -0.481 114.141 114.554 0.112 0.000 2.888 60 T HA 0.801 5.150 4.350 -0.003 0.000 0.288 60 T C -0.571 174.161 174.700 0.053 0.000 1.063 60 T CA -0.925 61.226 62.100 0.085 0.000 1.010 60 T CB 1.281 70.191 68.868 0.071 0.000 1.214 60 T HN 0.351 nan 8.240 nan 0.000 0.533 61 A N -0.267 122.584 122.820 0.051 0.000 2.306 61 A HA 0.720 5.038 4.320 -0.003 0.000 0.314 61 A C 1.184 178.875 177.584 0.179 0.000 1.164 61 A CA -0.339 51.722 52.037 0.041 0.000 0.822 61 A CB 0.497 19.430 19.000 -0.113 0.000 1.130 61 A HN 1.299 nan 8.150 nan 0.000 0.496 62 G N 0.419 109.340 108.800 0.202 0.000 2.986 62 G HA2 0.188 4.146 3.960 -0.003 0.000 0.213 62 G HA3 0.188 4.146 3.960 -0.003 0.000 0.213 62 G C 0.511 175.649 174.900 0.398 0.000 1.156 62 G CA -0.058 45.247 45.100 0.342 0.000 0.763 62 G HN 0.727 nan 8.290 nan 0.000 0.547 63 Q N 0.404 120.409 119.800 0.342 0.000 2.373 63 Q HA 0.148 4.486 4.340 -0.003 0.000 0.255 63 Q C 0.823 177.010 176.000 0.311 0.000 0.980 63 Q CA -0.367 55.643 55.803 0.344 0.000 0.882 63 Q CB 1.074 30.072 28.738 0.434 0.000 1.249 63 Q HN 0.164 nan 8.270 nan 0.000 0.438 64 E N 1.829 122.140 120.200 0.185 0.000 2.058 64 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 64 E C 1.023 177.647 176.600 0.041 0.000 0.997 64 E CA 1.231 57.686 56.400 0.092 0.000 0.801 64 E CB 0.013 29.739 29.700 0.044 0.000 0.746 64 E HN 0.643 nan 8.360 nan 0.000 0.450 65 D N -0.080 120.300 120.400 -0.034 0.000 2.322 65 D HA -0.195 4.443 4.640 -0.003 0.000 0.210 65 D C 1.051 177.078 176.300 -0.455 0.000 0.983 65 D CA 1.098 54.925 54.000 -0.289 0.000 0.902 65 D CB -0.214 40.291 40.800 -0.490 0.000 0.905 65 D HN 0.403 nan 8.370 nan 0.000 0.483 66 Y N 0.272 120.610 120.300 0.062 0.000 2.507 66 Y HA 0.109 4.657 4.550 -0.003 0.000 0.254 66 Y C 1.321 177.248 175.900 0.046 0.000 1.171 66 Y CA -0.484 57.650 58.100 0.057 0.000 1.238 66 Y CB 0.386 38.894 38.460 0.080 0.000 1.148 66 Y HN -0.252 nan 8.280 nan 0.000 0.525 67 D N 0.631 121.110 120.400 0.131 0.000 2.203 67 D HA -0.189 4.449 4.640 -0.003 0.000 0.199 67 D C 2.002 178.342 176.300 0.066 0.000 0.997 67 D CA 1.328 55.385 54.000 0.096 0.000 0.863 67 D CB 0.089 40.920 40.800 0.052 0.000 0.928 67 D HN 0.152 nan 8.370 nan 0.000 0.458 68 R N -0.199 120.329 120.500 0.048 0.000 2.115 68 R HA 0.058 4.397 4.340 -0.003 0.000 0.226 68 R C 2.245 178.549 176.300 0.007 0.000 1.100 68 R CA 0.538 56.657 56.100 0.033 0.000 0.980 68 R CB -0.271 30.041 30.300 0.019 0.000 0.875 68 R HN 0.358 nan 8.270 nan 0.000 0.445 69 L N -2.231 119.002 121.223 0.017 0.000 2.307 69 L HA 0.291 4.629 4.340 -0.003 0.000 0.211 69 L C 2.285 179.088 176.870 -0.112 0.000 1.099 69 L CA 0.648 55.464 54.840 -0.040 0.000 0.816 69 L CB -0.387 41.663 42.059 -0.014 0.000 0.952 69 L HN -0.101 nan 8.230 nan 0.000 0.455 70 R N 1.509 121.962 120.500 -0.078 0.000 2.103 70 R HA -0.120 4.218 4.340 -0.003 0.000 0.242 70 R C -0.584 175.385 176.300 -0.552 0.000 1.142 70 R CA 2.016 57.997 56.100 -0.198 0.000 0.960 70 R CB -1.317 28.961 30.300 -0.038 0.000 0.858 70 R HN 0.329 nan 8.270 nan 0.000 0.439 71 P HA -0.072 nan 4.420 nan 0.000 0.236 71 P C 0.397 177.435 177.300 -0.438 0.000 1.172 71 P CA 0.953 63.623 63.100 -0.715 0.000 0.759 71 P CB 0.047 31.349 31.700 -0.664 0.000 0.843 72 L N -1.296 119.734 121.223 -0.321 0.000 2.492 72 L HA -0.015 4.323 4.340 -0.003 0.000 0.223 72 L C 1.929 178.705 176.870 -0.157 0.000 1.132 72 L CA 1.011 55.748 54.840 -0.172 0.000 0.850 72 L CB -0.519 41.460 42.059 -0.133 0.000 0.966 72 L HN 0.096 nan 8.230 nan 0.000 0.454 73 S N -2.243 113.280 115.700 -0.294 0.000 2.503 73 S HA -0.029 4.439 4.470 -0.003 0.000 0.215 73 S C 1.687 176.039 174.600 -0.414 0.000 1.003 73 S CA -0.088 57.956 58.200 -0.260 0.000 0.910 73 S CB -0.317 62.869 63.200 -0.024 0.000 0.790 73 S HN 0.263 nan 8.310 nan 0.000 0.514 74 Y N 2.652 122.821 120.300 -0.218 0.000 2.333 74 Y HA 0.144 4.693 4.550 -0.000 0.000 0.290 74 Y C -0.571 175.226 175.900 -0.171 0.000 1.144 74 Y CA -0.888 57.099 58.100 -0.188 0.000 1.228 74 Y CB -2.468 35.922 38.460 -0.117 0.000 0.985 74 Y HN 0.229 nan 8.280 nan 0.000 0.542 75 P HA -0.252 nan 4.420 nan 0.000 0.214 75 P C 0.352 177.616 177.300 -0.060 0.000 0.989 75 P CA 2.317 65.396 63.100 -0.034 0.000 1.008 75 P CB 0.041 31.700 31.700 -0.069 0.000 0.747 76 D N -1.698 118.624 120.400 -0.131 0.000 3.035 76 D HA 0.104 4.742 4.640 -0.003 0.000 0.290 76 D C -0.282 175.938 176.300 -0.134 0.000 1.360 76 D CA 0.177 54.117 54.000 -0.101 0.000 0.862 76 D CB -0.253 40.507 40.800 -0.067 0.000 1.078 76 D HN 0.109 nan 8.370 nan 0.000 0.487 77 T N 0.739 115.210 114.554 -0.137 0.000 2.901 77 T HA 0.037 4.386 4.350 -0.003 0.000 0.301 77 T C 1.160 175.812 174.700 -0.080 0.000 1.012 77 T CA 0.019 62.040 62.100 -0.132 0.000 1.135 77 T CB 1.696 70.507 68.868 -0.094 0.000 0.936 77 T HN 0.106 nan 8.240 nan 0.000 0.539 78 D N 1.283 121.642 120.400 -0.069 0.000 2.323 78 D HA 0.156 4.794 4.640 -0.003 0.000 0.218 78 D C 0.482 176.741 176.300 -0.069 0.000 0.973 78 D CA 0.588 54.554 54.000 -0.056 0.000 0.890 78 D CB 0.702 41.480 40.800 -0.038 0.000 1.011 78 D HN 0.279 nan 8.370 nan 0.000 0.499 79 V N 0.609 120.485 119.914 -0.063 0.000 3.120 79 V HA 0.437 4.555 4.120 -0.003 0.000 0.303 79 V C -1.850 174.213 176.094 -0.052 0.000 1.238 79 V CA -0.723 61.531 62.300 -0.076 0.000 1.008 79 V CB 2.871 34.631 31.823 -0.104 0.000 1.064 79 V HN -0.132 nan 8.190 nan 0.000 0.434 80 I N 5.149 125.690 120.570 -0.049 0.000 2.545 80 I HA 0.483 4.651 4.170 -0.003 0.000 0.292 80 I C -1.015 175.077 176.117 -0.040 0.000 1.040 80 I CA -0.674 60.611 61.300 -0.025 0.000 1.068 80 I CB 2.147 40.142 38.000 -0.007 0.000 1.251 80 I HN 0.399 nan 8.210 nan 0.000 0.424 81 L N 6.402 127.593 121.223 -0.053 0.000 2.283 81 L HA 0.484 4.822 4.340 -0.003 0.000 0.281 81 L C -0.268 176.567 176.870 -0.057 0.000 1.033 81 L CA -0.186 54.602 54.840 -0.087 0.000 0.848 81 L CB 1.166 43.121 42.059 -0.173 0.000 1.226 81 L HN 0.556 nan 8.230 nan 0.000 0.429 82 M N 3.745 123.335 119.600 -0.017 0.000 2.151 82 M HA 0.299 4.778 4.480 -0.003 0.000 0.349 82 M C -0.781 175.529 176.300 0.016 0.000 1.284 82 M CA -0.269 55.024 55.300 -0.012 0.000 1.173 82 M CB 0.343 32.978 32.600 0.058 0.000 1.469 82 M HN 0.642 nan 8.290 nan 0.000 0.439 83 C N 4.851 124.112 119.300 -0.065 0.000 2.351 83 C HA 0.826 5.284 4.460 -0.003 0.000 0.359 83 C C -0.181 174.859 174.990 0.084 0.000 1.193 83 C CA -0.740 58.261 59.018 -0.028 0.000 2.270 83 C CB 0.525 28.197 27.740 -0.113 0.000 2.369 83 C HN 0.863 nan 8.230 nan 0.000 0.553 84 F N -0.806 119.124 119.950 -0.033 0.000 2.715 84 F HA 0.770 5.295 4.527 -0.002 0.000 0.318 84 F C -0.594 175.216 175.800 0.017 0.000 1.141 84 F CA -0.755 57.246 58.000 0.002 0.000 0.950 84 F CB 1.079 40.105 39.000 0.044 0.000 1.374 84 F HN 0.452 nan 8.300 nan 0.000 0.477 85 S N 0.638 116.469 115.700 0.218 0.000 2.501 85 S HA 0.558 5.027 4.470 -0.003 0.000 0.301 85 S C 0.649 175.353 174.600 0.173 0.000 1.096 85 S CA -0.851 57.382 58.200 0.055 0.000 1.063 85 S CB 0.991 64.234 63.200 0.071 0.000 1.042 85 S HN 0.694 nan 8.310 nan 0.000 0.494 86 I N 2.300 122.895 120.570 0.041 0.000 2.546 86 I HA -0.067 4.102 4.170 -0.003 0.000 0.255 86 I C 1.696 177.886 176.117 0.121 0.000 1.163 86 I CA 0.899 62.270 61.300 0.119 0.000 1.457 86 I CB -0.243 37.783 38.000 0.042 0.000 1.092 86 I HN 0.703 nan 8.210 nan 0.000 0.434 87 D N -0.439 120.013 120.400 0.086 0.000 2.323 87 D HA -0.084 4.554 4.640 -0.003 0.000 0.209 87 D C 1.082 177.435 176.300 0.089 0.000 0.973 87 D CA 0.351 54.397 54.000 0.076 0.000 0.874 87 D CB -0.039 40.794 40.800 0.055 0.000 0.930 87 D HN 0.059 nan 8.370 nan 0.000 0.521 88 S N 0.418 116.187 115.700 0.115 0.000 2.577 88 S HA 0.406 4.874 4.470 -0.003 0.000 0.294 88 S C -2.128 172.554 174.600 0.136 0.000 1.161 88 S CA -1.468 56.801 58.200 0.115 0.000 1.143 88 S CB 1.468 64.734 63.200 0.111 0.000 0.991 88 S HN -0.260 nan 8.310 nan 0.000 0.475 89 P HA -0.067 nan 4.420 nan 0.000 0.220 89 P C 0.839 178.163 177.300 0.039 0.000 1.148 89 P CA 0.811 63.950 63.100 0.064 0.000 0.803 89 P CB 0.191 31.917 31.700 0.044 0.000 0.782 90 D N -0.691 119.743 120.400 0.058 0.000 2.144 90 D HA -0.132 4.507 4.640 -0.003 0.000 0.200 90 D C 1.829 178.174 176.300 0.075 0.000 0.978 90 D CA 1.500 55.532 54.000 0.054 0.000 0.833 90 D CB -0.318 40.518 40.800 0.061 0.000 0.961 90 D HN 0.055 nan 8.370 nan 0.000 0.470 91 S N -0.073 115.699 115.700 0.119 0.000 2.469 91 S HA -0.127 4.341 4.470 -0.003 0.000 0.238 91 S C 1.963 176.631 174.600 0.113 0.000 0.998 91 S CA 0.346 58.653 58.200 0.178 0.000 0.957 91 S CB -0.328 63.010 63.200 0.230 0.000 0.764 91 S HN 0.341 nan 8.310 nan 0.000 0.514 92 L N 0.999 122.194 121.223 -0.047 0.000 2.162 92 L HA 0.130 4.469 4.340 -0.003 0.000 0.205 92 L C 2.368 179.136 176.870 -0.172 0.000 1.086 92 L CA 1.597 56.224 54.840 -0.357 0.000 0.778 92 L CB -0.779 40.944 42.059 -0.561 0.000 0.928 92 L HN 0.210 nan 8.230 nan 0.000 0.446 93 E N 0.697 120.854 120.200 -0.071 0.000 2.110 93 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 93 E C 1.488 178.090 176.600 0.004 0.000 0.988 93 E CA 0.784 57.162 56.400 -0.037 0.000 0.804 93 E CB -0.178 29.512 29.700 -0.015 0.000 0.745 93 E HN 0.530 nan 8.360 nan 0.000 0.458 94 N N 0.789 119.524 118.700 0.059 0.000 2.575 94 N HA -0.049 4.690 4.740 -0.003 0.000 0.192 94 N C 1.424 177.046 175.510 0.187 0.000 1.200 94 N CA 0.161 53.269 53.050 0.097 0.000 0.897 94 N CB 0.070 38.648 38.487 0.153 0.000 0.990 94 N HN 0.185 nan 8.380 nan 0.000 0.449 95 I N 1.556 122.216 120.570 0.149 0.000 2.162 95 I HA -0.096 4.073 4.170 -0.003 0.000 0.238 95 I C -0.551 175.646 176.117 0.133 0.000 1.076 95 I CA 1.179 62.599 61.300 0.199 0.000 1.353 95 I CB -2.066 35.973 38.000 0.065 0.000 1.063 95 I HN 0.026 nan 8.210 nan 0.000 0.408 96 P HA -0.082 nan 4.420 nan 0.000 0.224 96 P C 1.333 178.639 177.300 0.009 0.000 1.157 96 P CA 1.209 64.325 63.100 0.027 0.000 0.799 96 P CB 0.138 31.837 31.700 -0.002 0.000 0.809 97 E N 0.608 120.804 120.200 -0.007 0.000 2.001 97 E HA -0.163 4.186 4.350 -0.003 0.000 0.193 97 E C 2.207 178.752 176.600 -0.092 0.000 0.994 97 E CA 1.252 57.626 56.400 -0.044 0.000 0.815 97 E CB -0.153 29.517 29.700 -0.049 0.000 0.770 97 E HN 0.199 nan 8.360 nan 0.000 0.453 98 K N -0.215 120.078 120.400 -0.178 0.000 2.161 98 K HA -0.038 4.281 4.320 -0.003 0.000 0.205 98 K C 1.975 178.372 176.600 -0.338 0.000 1.035 98 K CA 0.385 56.449 56.287 -0.372 0.000 0.970 98 K CB -0.040 32.047 32.500 -0.689 0.000 0.866 98 K HN 0.094 nan 8.250 nan 0.000 0.461 99 W N 1.343 122.681 121.300 0.064 0.000 2.381 99 W HA -0.062 4.596 4.660 -0.004 0.000 0.301 99 W C 2.238 178.790 176.519 0.055 0.000 1.205 99 W CA 1.031 58.421 57.345 0.074 0.000 1.285 99 W CB -0.696 28.813 29.460 0.081 0.000 1.133 99 W HN 0.080 nan 8.180 nan 0.000 0.521 100 T N 0.808 115.498 114.554 0.228 0.000 2.652 100 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 100 T C -0.608 174.150 174.700 0.096 0.000 1.039 100 T CA 1.864 64.046 62.100 0.137 0.000 1.153 100 T CB -1.739 67.182 68.868 0.089 0.000 0.863 100 T HN -0.036 nan 8.240 nan 0.000 0.428 101 P HA -0.085 nan 4.420 nan 0.000 0.214 101 P C 1.519 178.872 177.300 0.089 0.000 1.163 101 P CA 1.174 64.301 63.100 0.044 0.000 0.883 101 P CB -0.037 31.663 31.700 -0.000 0.000 0.788 102 E N -0.328 119.942 120.200 0.116 0.000 2.049 102 E HA -0.188 4.161 4.350 -0.003 0.000 0.198 102 E C 1.855 178.630 176.600 0.291 0.000 1.007 102 E CA 1.568 58.114 56.400 0.244 0.000 0.809 102 E CB -0.573 29.269 29.700 0.237 0.000 0.749 102 E HN -0.098 nan 8.360 nan 0.000 0.450 103 V N 1.381 121.382 119.914 0.144 0.000 2.295 103 V HA -0.212 3.906 4.120 -0.003 0.000 0.246 103 V C 2.539 178.637 176.094 0.006 0.000 1.049 103 V CA 1.711 63.995 62.300 -0.027 0.000 1.024 103 V CB -0.496 31.325 31.823 -0.003 0.000 0.648 103 V HN 0.244 nan 8.190 nan 0.000 0.447 104 K N -0.932 119.498 120.400 0.051 0.000 2.281 104 K HA -0.206 4.112 4.320 -0.003 0.000 0.203 104 K C 2.037 178.653 176.600 0.027 0.000 1.046 104 K CA 1.407 57.713 56.287 0.031 0.000 0.938 104 K CB -0.356 32.168 32.500 0.040 0.000 0.737 104 K HN 0.689 nan 8.250 nan 0.000 0.458 105 H N -0.959 118.077 119.070 -0.057 0.000 2.273 105 H HA -0.048 4.505 4.556 -0.004 0.000 0.311 105 H C 1.852 177.068 175.328 -0.186 0.000 1.057 105 H CA 1.416 57.365 56.048 -0.165 0.000 1.360 105 H CB -0.185 29.405 29.762 -0.287 0.000 1.414 105 H HN 0.017 nan 8.280 nan 0.000 0.516 106 F N 0.747 120.626 119.950 -0.117 0.000 2.202 106 F HA -0.129 4.397 4.527 -0.001 0.000 0.301 106 F C 1.601 177.282 175.800 -0.199 0.000 1.082 106 F CA 0.749 58.645 58.000 -0.173 0.000 1.313 106 F CB 0.004 38.945 39.000 -0.098 0.000 1.024 106 F HN 0.114 nan 8.300 nan 0.000 0.495 107 C N 1.746 121.019 119.300 -0.045 0.000 3.188 107 C HA 0.347 4.805 4.460 -0.003 0.000 0.230 107 C C -2.057 172.894 174.990 -0.065 0.000 1.239 107 C CA -1.537 57.439 59.018 -0.069 0.000 1.494 107 C CB -0.449 27.225 27.740 -0.109 0.000 1.798 107 C HN 0.018 nan 8.230 nan 0.000 0.458 108 P HA 0.314 nan 4.420 nan 0.000 0.279 108 P C 0.022 177.299 177.300 -0.039 0.000 1.252 108 P CA 0.209 63.280 63.100 -0.050 0.000 0.811 108 P CB 0.684 32.347 31.700 -0.062 0.000 1.035 109 N N -2.147 116.537 118.700 -0.026 0.000 2.800 109 N HA -0.099 4.639 4.740 -0.003 0.000 0.250 109 N C -0.691 174.803 175.510 -0.027 0.000 1.078 109 N CA 0.647 53.685 53.050 -0.021 0.000 0.804 109 N CB -1.740 36.733 38.487 -0.024 0.000 1.135 109 N HN 0.217 nan 8.380 nan 0.000 0.565 110 V N 2.192 122.087 119.914 -0.031 0.000 2.448 110 V HA 0.382 4.501 4.120 -0.003 0.000 0.295 110 V C -1.694 174.378 176.094 -0.038 0.000 1.025 110 V CA -1.329 60.944 62.300 -0.044 0.000 0.859 110 V CB 2.035 33.829 31.823 -0.050 0.000 0.988 110 V HN -0.036 nan 8.190 nan 0.000 0.431 111 P HA 0.208 nan 4.420 nan 0.000 0.265 111 P C -0.874 176.406 177.300 -0.033 0.000 1.193 111 P CA 0.273 63.332 63.100 -0.069 0.000 0.765 111 P CB 0.939 32.495 31.700 -0.240 0.000 0.823 112 I N 3.762 124.356 120.570 0.040 0.000 2.436 112 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 112 I C 0.112 176.291 176.117 0.104 0.000 1.010 112 I CA -0.991 60.340 61.300 0.052 0.000 1.098 112 I CB 1.868 39.905 38.000 0.063 0.000 1.266 112 I HN 0.110 nan 8.210 nan 0.000 0.434 113 I N 6.865 127.474 120.570 0.065 0.000 2.328 113 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 113 I C -0.228 175.940 176.117 0.085 0.000 1.012 113 I CA -0.699 60.653 61.300 0.087 0.000 1.195 113 I CB 1.228 39.232 38.000 0.008 0.000 1.350 113 I HN 0.368 nan 8.210 nan 0.000 0.464 114 L N 8.543 129.866 121.223 0.168 0.000 2.360 114 L HA 0.314 4.653 4.340 -0.003 0.000 0.276 114 L C -0.305 176.720 176.870 0.258 0.000 1.121 114 L CA 0.340 55.333 54.840 0.254 0.000 0.845 114 L CB 0.946 43.203 42.059 0.329 0.000 1.143 114 L HN 0.317 nan 8.230 nan 0.000 0.452 115 V N 5.262 125.269 119.914 0.155 0.000 2.443 115 V HA 0.550 4.669 4.120 -0.003 0.000 0.293 115 V C 0.569 176.464 176.094 -0.331 0.000 1.021 115 V CA -0.523 61.732 62.300 -0.075 0.000 0.848 115 V CB 1.244 32.974 31.823 -0.155 0.000 0.998 115 V HN 0.915 nan 8.190 nan 0.000 0.424 116 G N 3.503 112.007 108.800 -0.493 0.000 2.339 116 G HA2 0.485 4.443 3.960 -0.003 0.000 0.287 116 G HA3 0.485 4.443 3.960 -0.003 0.000 0.287 116 G C -0.388 174.187 174.900 -0.542 0.000 1.163 116 G CA -0.270 44.229 45.100 -1.002 0.000 0.872 116 G HN 0.586 nan 8.290 nan 0.000 0.464 117 N N 0.372 118.776 118.700 -0.493 0.000 2.471 117 N HA 0.407 5.146 4.740 -0.003 0.000 0.288 117 N C 0.192 175.609 175.510 -0.156 0.000 1.220 117 N CA -0.801 52.103 53.050 -0.242 0.000 0.893 117 N CB 1.183 39.565 38.487 -0.175 0.000 1.256 117 N HN 0.573 nan 8.380 nan 0.000 0.534 118 K N -0.615 119.736 120.400 -0.082 0.000 3.117 118 K HA -0.245 4.073 4.320 -0.003 0.000 0.269 118 K C 0.629 177.203 176.600 -0.044 0.000 1.098 118 K CA 0.512 56.774 56.287 -0.042 0.000 0.785 118 K CB -0.906 31.579 32.500 -0.025 0.000 1.242 118 K HN 0.580 nan 8.250 nan 0.000 0.491 119 K N 1.867 122.230 120.400 -0.060 0.000 2.173 119 K HA -0.228 4.091 4.320 -0.003 0.000 0.207 119 K C 1.614 178.197 176.600 -0.028 0.000 1.046 119 K CA 2.266 58.524 56.287 -0.048 0.000 0.929 119 K CB 0.023 32.485 32.500 -0.063 0.000 0.720 119 K HN 0.469 nan 8.250 nan 0.000 0.453 120 D N 0.702 121.083 120.400 -0.032 0.000 2.178 120 D HA -0.209 4.430 4.640 -0.003 0.000 0.201 120 D C 1.786 178.079 176.300 -0.012 0.000 0.980 120 D CA 0.908 54.891 54.000 -0.028 0.000 0.842 120 D CB -0.353 40.420 40.800 -0.046 0.000 0.948 120 D HN 0.343 nan 8.370 nan 0.000 0.472 121 L N 0.012 121.232 121.223 -0.005 0.000 2.622 121 L HA 0.056 4.395 4.340 -0.003 0.000 0.233 121 L C 2.696 179.580 176.870 0.023 0.000 1.156 121 L CA 0.046 54.893 54.840 0.012 0.000 0.866 121 L CB -0.355 41.714 42.059 0.016 0.000 0.980 121 L HN -0.064 nan 8.230 nan 0.000 0.448 122 R N 0.328 120.840 120.500 0.019 0.000 2.115 122 R HA -0.084 4.255 4.340 -0.003 0.000 0.226 122 R C 1.853 178.168 176.300 0.025 0.000 1.100 122 R CA 1.123 57.239 56.100 0.028 0.000 0.980 122 R CB 0.114 30.430 30.300 0.028 0.000 0.875 122 R HN 0.325 nan 8.270 nan 0.000 0.445 123 N N 0.471 119.182 118.700 0.018 0.000 2.388 123 N HA -0.084 4.655 4.740 -0.003 0.000 0.176 123 N C -0.460 175.064 175.510 0.022 0.000 1.062 123 N CA 0.268 53.328 53.050 0.017 0.000 0.895 123 N CB -0.046 38.446 38.487 0.009 0.000 1.018 123 N HN 0.220 nan 8.380 nan 0.000 0.456 124 D N 1.933 122.349 120.400 0.027 0.000 2.531 124 D HA -0.116 4.522 4.640 -0.003 0.000 0.239 124 D C 1.004 177.336 176.300 0.054 0.000 1.144 124 D CA 0.420 54.445 54.000 0.041 0.000 0.869 124 D CB 1.047 41.874 40.800 0.045 0.000 1.160 124 D HN 0.149 nan 8.370 nan 0.000 0.484 125 E N 3.513 123.748 120.200 0.058 0.000 2.107 125 E HA -0.212 4.137 4.350 -0.003 0.000 0.191 125 E C 1.396 178.028 176.600 0.053 0.000 0.982 125 E CA 0.898 57.324 56.400 0.044 0.000 0.809 125 E CB -0.035 29.683 29.700 0.030 0.000 0.756 125 E HN 0.671 nan 8.360 nan 0.000 0.459 126 H N -0.278 118.799 119.070 0.010 0.000 2.352 126 H HA -0.077 4.477 4.556 -0.003 0.000 0.299 126 H C 2.037 177.374 175.328 0.015 0.000 1.097 126 H CA 2.484 58.539 56.048 0.013 0.000 1.311 126 H CB 0.094 29.863 29.762 0.013 0.000 1.377 126 H HN 0.087 nan 8.280 nan 0.000 0.504 127 T N 0.015 114.670 114.554 0.168 0.000 2.674 127 T HA -0.148 4.201 4.350 -0.003 0.000 0.265 127 T C 1.992 176.731 174.700 0.065 0.000 1.039 127 T CA 1.522 63.685 62.100 0.105 0.000 1.150 127 T CB -0.133 68.781 68.868 0.076 0.000 0.864 127 T HN 0.357 nan 8.240 nan 0.000 0.427 128 R N 0.417 120.945 120.500 0.047 0.000 2.127 128 R HA -0.013 4.326 4.340 -0.003 0.000 0.238 128 R C 2.667 178.975 176.300 0.013 0.000 1.134 128 R CA 1.121 57.238 56.100 0.029 0.000 0.975 128 R CB -0.185 30.129 30.300 0.023 0.000 0.865 128 R HN 0.278 nan 8.270 nan 0.000 0.447 129 R N 0.705 121.202 120.500 -0.005 0.000 2.073 129 R HA -0.099 4.240 4.340 -0.003 0.000 0.229 129 R C 1.882 178.171 176.300 -0.018 0.000 1.120 129 R CA 1.137 57.218 56.100 -0.033 0.000 0.967 129 R CB 0.134 30.376 30.300 -0.096 0.000 0.862 129 R HN 0.097 nan 8.270 nan 0.000 0.436 130 E N 0.713 120.915 120.200 0.004 0.000 2.077 130 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 130 E C 2.003 178.621 176.600 0.030 0.000 0.989 130 E CA 1.030 57.447 56.400 0.028 0.000 0.800 130 E CB -0.084 29.658 29.700 0.070 0.000 0.746 130 E HN 0.409 nan 8.360 nan 0.000 0.452 131 L N 0.250 121.493 121.223 0.034 0.000 2.291 131 L HA -0.053 4.285 4.340 -0.003 0.000 0.214 131 L C 2.386 179.270 176.870 0.023 0.000 1.120 131 L CA 0.598 55.458 54.840 0.033 0.000 0.799 131 L CB -0.399 41.684 42.059 0.039 0.000 0.925 131 L HN 0.030 nan 8.230 nan 0.000 0.446 132 A N 0.222 123.052 122.820 0.016 0.000 1.969 132 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 132 A C 2.233 179.823 177.584 0.010 0.000 1.169 132 A CA 1.389 53.432 52.037 0.010 0.000 0.635 132 A CB -0.195 18.807 19.000 0.003 0.000 0.810 132 A HN 0.189 nan 8.150 nan 0.000 0.445 133 K N -0.304 120.103 120.400 0.010 0.000 2.009 133 K HA -0.039 4.279 4.320 -0.003 0.000 0.210 133 K C 1.642 178.251 176.600 0.014 0.000 1.049 133 K CA 1.519 57.813 56.287 0.011 0.000 0.929 133 K CB -0.314 32.194 32.500 0.013 0.000 0.714 133 K HN 0.369 nan 8.250 nan 0.000 0.440 134 M N 0.756 120.367 119.600 0.018 0.000 2.722 134 M HA 0.037 4.515 4.480 -0.003 0.000 0.238 134 M C -0.036 176.274 176.300 0.017 0.000 1.098 134 M CA 0.549 55.861 55.300 0.019 0.000 1.062 134 M CB -0.902 31.713 32.600 0.025 0.000 1.573 134 M HN 0.168 nan 8.290 nan 0.000 0.531 135 K N 1.538 121.946 120.400 0.015 0.000 3.077 135 K HA -0.215 4.103 4.320 -0.003 0.000 0.264 135 K C -0.477 176.132 176.600 0.015 0.000 1.008 135 K CA 0.632 56.927 56.287 0.013 0.000 0.740 135 K CB -0.537 31.969 32.500 0.010 0.000 1.273 135 K HN 0.558 nan 8.250 nan 0.000 0.477 136 Q N -0.292 119.519 119.800 0.019 0.000 2.873 136 Q HA 0.526 4.864 4.340 -0.003 0.000 0.297 136 Q C -0.864 175.151 176.000 0.026 0.000 1.064 136 Q CA -1.030 54.787 55.803 0.023 0.000 0.816 136 Q CB 2.008 30.762 28.738 0.028 0.000 1.481 136 Q HN 0.414 nan 8.270 nan 0.000 0.488 137 E N -1.172 119.047 120.200 0.032 0.000 2.416 137 E HA 0.487 4.835 4.350 -0.003 0.000 0.280 137 E C -2.898 173.731 176.600 0.048 0.000 1.055 137 E CA -2.023 54.399 56.400 0.036 0.000 0.825 137 E CB 1.264 30.982 29.700 0.030 0.000 1.312 137 E HN 0.149 nan 8.360 nan 0.000 0.452 138 P HA -0.005 nan 4.420 nan 0.000 0.269 138 P C -0.542 176.809 177.300 0.085 0.000 1.211 138 P CA -0.326 62.818 63.100 0.073 0.000 0.781 138 P CB 0.410 32.148 31.700 0.064 0.000 0.877 139 V N 2.152 122.142 119.914 0.126 0.000 2.572 139 V HA 0.035 4.154 4.120 -0.003 0.000 0.291 139 V C 0.769 176.945 176.094 0.137 0.000 1.039 139 V CA 0.204 62.593 62.300 0.148 0.000 1.055 139 V CB -0.158 31.834 31.823 0.282 0.000 0.969 139 V HN 0.425 nan 8.190 nan 0.000 0.482 140 K N 5.623 126.084 120.400 0.101 0.000 2.174 140 K HA 0.285 4.604 4.320 -0.003 0.000 0.275 140 K C -1.744 174.932 176.600 0.127 0.000 1.015 140 K CA -1.532 54.810 56.287 0.092 0.000 0.933 140 K CB 1.020 33.553 32.500 0.055 0.000 1.025 140 K HN 0.315 nan 8.250 nan 0.000 0.463 141 P HA -0.215 nan 4.420 nan 0.000 0.217 141 P C 0.290 177.686 177.300 0.160 0.000 1.148 141 P CA 1.343 64.583 63.100 0.234 0.000 0.828 141 P CB 0.324 32.130 31.700 0.177 0.000 0.783 142 E N 0.037 120.281 120.200 0.073 0.000 2.015 142 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 142 E C 2.037 178.606 176.600 -0.051 0.000 0.991 142 E CA 1.423 57.832 56.400 0.016 0.000 0.802 142 E CB -1.007 28.700 29.700 0.011 0.000 0.759 142 E HN 0.509 nan 8.360 nan 0.000 0.447 143 E N 0.106 120.280 120.200 -0.044 0.000 2.209 143 E HA -0.171 4.178 4.350 -0.003 0.000 0.196 143 E C 2.113 178.599 176.600 -0.189 0.000 0.993 143 E CA 1.266 57.611 56.400 -0.091 0.000 0.819 143 E CB -0.469 29.196 29.700 -0.059 0.000 0.745 143 E HN 0.297 nan 8.360 nan 0.000 0.477 144 G N 1.179 109.846 108.800 -0.222 0.000 2.421 144 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.217 144 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.217 144 G C 1.731 176.057 174.900 -0.956 0.000 1.143 144 G CA 0.351 45.149 45.100 -0.504 0.000 0.784 144 G HN 0.108 nan 8.290 nan 0.000 0.541 145 R N -0.100 119.953 120.500 -0.745 0.000 2.090 145 R HA -0.048 4.290 4.340 -0.003 0.000 0.228 145 R C 2.176 178.330 176.300 -0.244 0.000 1.110 145 R CA 1.236 57.060 56.100 -0.459 0.000 0.973 145 R CB -0.189 30.043 30.300 -0.113 0.000 0.869 145 R HN 0.291 nan 8.270 nan 0.000 0.440 146 D N 0.463 120.746 120.400 -0.196 0.000 2.084 146 D HA -0.209 4.429 4.640 -0.003 0.000 0.194 146 D C 1.756 177.976 176.300 -0.134 0.000 0.990 146 D CA 1.296 55.220 54.000 -0.126 0.000 0.826 146 D CB -0.002 40.736 40.800 -0.103 0.000 0.971 146 D HN -0.012 nan 8.370 nan 0.000 0.453 147 M N 0.535 120.025 119.600 -0.183 0.000 2.149 147 M HA -0.040 4.439 4.480 -0.003 0.000 0.261 147 M C 1.915 178.144 176.300 -0.118 0.000 1.064 147 M CA 1.732 56.936 55.300 -0.161 0.000 1.102 147 M CB -0.700 31.763 32.600 -0.230 0.000 1.369 147 M HN 0.086 nan 8.290 nan 0.000 0.408 148 A N -0.237 122.495 122.820 -0.146 0.000 1.930 148 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 148 A C 2.175 179.743 177.584 -0.026 0.000 1.175 148 A CA 1.935 53.941 52.037 -0.052 0.000 0.627 148 A CB -1.169 17.815 19.000 -0.026 0.000 0.815 148 A HN 0.752 nan 8.150 nan 0.000 0.443 149 N N -0.474 118.197 118.700 -0.048 0.000 2.171 149 N HA -0.176 4.563 4.740 -0.003 0.000 0.184 149 N C 2.050 177.546 175.510 -0.024 0.000 1.021 149 N CA 1.173 54.205 53.050 -0.031 0.000 0.854 149 N CB -0.207 38.258 38.487 -0.038 0.000 0.994 149 N HN 0.529 nan 8.380 nan 0.000 0.426 150 R N 1.170 121.649 120.500 -0.035 0.000 2.117 150 R HA -0.103 4.236 4.340 -0.003 0.000 0.243 150 R C 2.066 178.358 176.300 -0.013 0.000 1.143 150 R CA 1.617 57.700 56.100 -0.028 0.000 0.968 150 R CB -0.248 30.027 30.300 -0.041 0.000 0.863 150 R HN 0.487 nan 8.270 nan 0.000 0.444 151 I N -3.115 117.452 120.570 -0.006 0.000 3.904 151 I HA 0.385 4.553 4.170 -0.003 0.000 0.333 151 I C 0.453 176.584 176.117 0.024 0.000 1.361 151 I CA 0.281 61.589 61.300 0.012 0.000 1.116 151 I CB 0.404 38.419 38.000 0.024 0.000 1.028 151 I HN 0.216 nan 8.210 nan 0.000 0.398 152 G N 2.215 111.027 108.800 0.019 0.000 2.338 152 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.296 152 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.296 152 G C 0.369 175.303 174.900 0.056 0.000 1.040 152 G CA 0.237 45.354 45.100 0.030 0.000 1.004 152 G HN 0.965 nan 8.290 nan 0.000 0.509 153 A N -0.636 122.221 122.820 0.061 0.000 2.386 153 A HA 0.676 4.994 4.320 -0.003 0.000 0.248 153 A C 0.990 178.653 177.584 0.131 0.000 1.082 153 A CA 0.501 52.601 52.037 0.105 0.000 0.789 153 A CB 0.427 19.492 19.000 0.109 0.000 1.025 153 A HN 1.186 nan 8.150 nan 0.000 0.490 154 F N 1.209 121.173 119.950 0.023 0.000 2.293 154 F HA 0.313 4.837 4.527 -0.005 0.000 0.300 154 F C 1.050 176.866 175.800 0.027 0.000 1.086 154 F CA 1.456 59.466 58.000 0.017 0.000 1.375 154 F CB 0.039 39.042 39.000 0.005 0.000 1.045 154 F HN 0.789 nan 8.300 nan 0.000 0.516 155 G N -1.509 107.347 108.800 0.094 0.000 2.442 155 G HA2 0.303 4.261 3.960 -0.003 0.000 0.296 155 G HA3 0.303 4.261 3.960 -0.003 0.000 0.296 155 G C -2.472 172.524 174.900 0.161 0.000 1.564 155 G CA -0.692 44.427 45.100 0.032 0.000 0.828 155 G HN 0.042 nan 8.290 nan 0.000 0.571 156 Y N 1.035 121.337 120.300 0.005 0.000 2.419 156 Y HA 0.895 5.443 4.550 -0.002 0.000 0.328 156 Y C -0.207 175.699 175.900 0.011 0.000 1.162 156 Y CA -1.552 56.566 58.100 0.030 0.000 1.174 156 Y CB 2.241 40.727 38.460 0.043 0.000 1.228 156 Y HN 0.751 nan 8.280 nan 0.000 0.473 157 M N 3.341 122.563 119.600 -0.630 0.000 2.534 157 M HA 0.396 4.874 4.480 -0.003 0.000 0.280 157 M C -1.865 174.000 176.300 -0.725 0.000 1.217 157 M CA -0.233 54.731 55.300 -0.559 0.000 0.893 157 M CB 2.348 34.793 32.600 -0.259 0.000 1.730 157 M HN 0.752 nan 8.290 nan 0.000 0.483 158 E N 0.982 120.887 120.200 -0.493 0.000 2.359 158 E HA 0.863 5.211 4.350 -0.003 0.000 0.266 158 E C -1.538 174.935 176.600 -0.212 0.000 0.920 158 E CA -0.785 55.399 56.400 -0.360 0.000 0.788 158 E CB 2.378 31.910 29.700 -0.280 0.000 1.279 158 E HN 0.955 nan 8.360 nan 0.000 0.438 159 C N -1.068 118.133 119.300 -0.164 0.000 3.165 159 C HA 0.735 5.193 4.460 -0.003 0.000 0.345 159 C C -1.318 173.626 174.990 -0.076 0.000 1.367 159 C CA -0.902 58.056 59.018 -0.100 0.000 1.205 159 C CB 1.040 28.733 27.740 -0.078 0.000 1.447 159 C HN 0.614 nan 8.230 nan 0.000 0.451 160 S N -0.286 115.387 115.700 -0.044 0.000 2.736 160 S HA 0.688 5.156 4.470 -0.003 0.000 0.285 160 S C 0.485 175.079 174.600 -0.010 0.000 1.163 160 S CA 0.378 58.557 58.200 -0.035 0.000 1.025 160 S CB 1.405 64.572 63.200 -0.055 0.000 1.030 160 S HN 2.240 nan 8.310 nan 0.000 0.486 161 A N 4.782 127.630 122.820 0.047 0.000 2.067 161 A HA 0.122 4.441 4.320 -0.003 0.000 0.217 161 A C 1.953 179.523 177.584 -0.024 0.000 1.156 161 A CA 0.903 53.018 52.037 0.130 0.000 0.683 161 A CB -0.276 18.898 19.000 0.291 0.000 0.808 161 A HN 0.796 nan 8.150 nan 0.000 0.455 162 K N -0.207 120.052 120.400 -0.236 0.000 2.031 162 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 162 K C 2.039 178.391 176.600 -0.413 0.000 1.049 162 K CA 1.850 57.717 56.287 -0.700 0.000 0.939 162 K CB -0.161 32.034 32.500 -0.508 0.000 0.717 162 K HN 0.584 nan 8.250 nan 0.000 0.438 163 T N -2.361 112.064 114.554 -0.216 0.000 3.065 163 T HA 0.163 4.511 4.350 -0.003 0.000 0.252 163 T C 0.636 175.281 174.700 -0.092 0.000 1.099 163 T CA 0.277 62.292 62.100 -0.142 0.000 1.063 163 T CB 0.152 68.961 68.868 -0.098 0.000 0.948 163 T HN 0.274 nan 8.240 nan 0.000 0.506 164 K N 0.015 120.372 120.400 -0.071 0.000 3.548 164 K HA -0.143 4.176 4.320 -0.003 0.000 0.296 164 K C -0.416 176.179 176.600 -0.009 0.000 1.324 164 K CA 0.887 57.161 56.287 -0.022 0.000 0.976 164 K CB -1.726 30.763 32.500 -0.019 0.000 1.294 164 K HN 0.503 nan 8.250 nan 0.000 0.464 165 D N 1.256 121.640 120.400 -0.027 0.000 2.455 165 D HA 0.127 4.765 4.640 -0.003 0.000 0.265 165 D C 1.244 177.533 176.300 -0.019 0.000 1.284 165 D CA 2.229 56.214 54.000 -0.025 0.000 0.944 165 D CB -0.069 40.710 40.800 -0.036 0.000 1.121 165 D HN 0.464 nan 8.370 nan 0.000 0.525 166 G N 2.529 111.324 108.800 -0.008 0.000 2.184 166 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.264 166 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.264 166 G C 1.318 176.229 174.900 0.017 0.000 0.975 166 G CA 0.308 45.402 45.100 -0.010 0.000 0.642 166 G HN 0.520 nan 8.290 nan 0.000 0.536 167 V N 0.628 120.574 119.914 0.054 0.000 2.332 167 V HA -0.195 3.924 4.120 -0.003 0.000 0.248 167 V C 2.836 179.043 176.094 0.189 0.000 1.055 167 V CA 2.855 65.233 62.300 0.129 0.000 1.038 167 V CB -0.387 31.526 31.823 0.150 0.000 0.651 167 V HN 0.542 nan 8.190 nan 0.000 0.450 168 R N 0.809 121.400 120.500 0.151 0.000 2.096 168 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 168 R C 1.992 178.367 176.300 0.125 0.000 1.127 168 R CA 1.704 57.906 56.100 0.170 0.000 0.968 168 R CB -0.492 29.890 30.300 0.136 0.000 0.861 168 R HN 0.545 nan 8.270 nan 0.000 0.440 169 E N -0.535 119.706 120.200 0.070 0.000 2.150 169 E HA -0.091 4.258 4.350 -0.003 0.000 0.193 169 E C 1.923 178.522 176.600 -0.000 0.000 0.985 169 E CA 1.290 57.708 56.400 0.031 0.000 0.814 169 E CB -0.169 29.532 29.700 0.003 0.000 0.752 169 E HN 0.082 nan 8.360 nan 0.000 0.466 170 V N 0.392 120.289 119.914 -0.027 0.000 2.255 170 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 170 V C 1.799 177.727 176.094 -0.277 0.000 1.051 170 V CA 1.873 64.070 62.300 -0.171 0.000 1.018 170 V CB -0.509 31.165 31.823 -0.249 0.000 0.641 170 V HN 0.227 nan 8.190 nan 0.000 0.445 171 F N 0.195 119.982 119.950 -0.273 0.000 2.259 171 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 171 F C 2.405 178.110 175.800 -0.158 0.000 1.088 171 F CA 1.246 59.042 58.000 -0.340 0.000 1.358 171 F CB -0.514 37.989 39.000 -0.830 0.000 1.040 171 F HN 0.190 nan 8.300 nan 0.000 0.505 172 E N -0.033 120.212 120.200 0.075 0.000 2.077 172 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 172 E C 2.218 178.843 176.600 0.042 0.000 0.989 172 E CA 1.335 57.777 56.400 0.071 0.000 0.800 172 E CB -0.275 29.469 29.700 0.074 0.000 0.746 172 E HN 0.400 nan 8.360 nan 0.000 0.452 173 M N 0.553 120.167 119.600 0.024 0.000 2.159 173 M HA -0.157 4.322 4.480 -0.003 0.000 0.263 173 M C 2.229 178.538 176.300 0.015 0.000 1.063 173 M CA 1.589 56.925 55.300 0.060 0.000 1.110 173 M CB -0.009 32.628 32.600 0.062 0.000 1.374 173 M HN 0.131 nan 8.290 nan 0.000 0.411 174 A N -0.186 122.592 122.820 -0.070 0.000 1.877 174 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 174 A C 2.067 179.599 177.584 -0.086 0.000 1.186 174 A CA 2.322 54.288 52.037 -0.119 0.000 0.620 174 A CB -1.317 17.563 19.000 -0.200 0.000 0.822 174 A HN 0.570 nan 8.150 nan 0.000 0.443 175 T N -0.770 113.770 114.554 -0.022 0.000 2.746 175 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 175 T C 2.056 176.742 174.700 -0.023 0.000 1.039 175 T CA 1.475 63.577 62.100 0.004 0.000 1.142 175 T CB -0.248 68.654 68.868 0.057 0.000 0.866 175 T HN 0.516 nan 8.240 nan 0.000 0.444 176 R N 0.759 121.255 120.500 -0.008 0.000 2.105 176 R HA -0.074 4.264 4.340 -0.003 0.000 0.239 176 R C 2.469 178.715 176.300 -0.090 0.000 1.135 176 R CA 1.451 57.553 56.100 0.003 0.000 0.967 176 R CB -0.332 30.013 30.300 0.075 0.000 0.861 176 R HN 0.406 nan 8.270 nan 0.000 0.442 177 A N -0.151 122.521 122.820 -0.248 0.000 2.016 177 A HA 0.096 4.415 4.320 -0.003 0.000 0.217 177 A C 2.108 179.480 177.584 -0.353 0.000 1.162 177 A CA 1.062 52.738 52.037 -0.601 0.000 0.662 177 A CB -0.236 18.116 19.000 -1.080 0.000 0.812 177 A HN 0.454 nan 8.150 nan 0.000 0.450 178 A N -0.989 121.710 122.820 -0.202 0.000 2.067 178 A HA 0.227 4.546 4.320 -0.003 0.000 0.217 178 A C 1.881 179.416 177.584 -0.081 0.000 1.156 178 A CA 1.101 53.063 52.037 -0.124 0.000 0.683 178 A CB -0.273 18.686 19.000 -0.069 0.000 0.808 178 A HN 0.364 nan 8.150 nan 0.000 0.455 179 L N -0.223 120.958 121.223 -0.070 0.000 2.121 179 L HA 0.039 4.378 4.340 -0.003 0.000 0.200 179 L C 1.894 178.742 176.870 -0.038 0.000 1.077 179 L CA 1.525 56.344 54.840 -0.035 0.000 0.766 179 L CB -0.754 41.298 42.059 -0.013 0.000 0.931 179 L HN 0.694 nan 8.230 nan 0.000 0.452 180 Q N -0.341 119.430 119.800 -0.047 0.000 2.225 180 Q HA 0.536 4.874 4.340 -0.003 0.000 0.177 180 Q C 0.408 176.377 176.000 -0.052 0.000 1.073 180 Q CA -0.253 55.534 55.803 -0.027 0.000 1.134 180 Q CB 0.454 29.197 28.738 0.009 0.000 1.210 180 Q HN 0.230 nan 8.270 nan 0.000 0.599 181 A N 0.000 122.811 122.820 -0.015 0.000 2.254 181 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 181 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 181 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486