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 1cc0_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD GACGKTCLLI VNSKDQFPEV YVPTVFENYV ADIEVDGKQV DATA SEQUENCE ELALWDTAGQ EDYDRLRPLS YPDTDVILMC FSIDSPDSLE NIPEKWTPEV DATA SEQUENCE KHFCPNVPII LVGNKKDLRN DEHTRRELAK MKQEPVKPEE GRDMANRIGA DATA SEQUENCE FGYMECSAKT KDGVREVFEM ATRAALQARR GKKKSGC 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 0.000 176.129 176.117 0.019 0.000 1.063 4 I CA 0.000 61.310 61.300 0.017 0.000 1.566 4 I CB 0.000 38.008 38.000 0.013 0.000 1.214 5 R N 2.923 123.435 120.500 0.020 0.000 2.229 5 R HA 0.686 5.026 4.340 -0.000 0.000 0.332 5 R C -0.950 175.367 176.300 0.030 0.000 0.989 5 R CA -0.556 55.560 56.100 0.026 0.000 0.842 5 R CB 1.129 31.444 30.300 0.025 0.000 1.119 5 R HN 0.021 nan 8.270 nan 0.000 0.456 6 K N 1.977 122.402 120.400 0.041 0.000 2.435 6 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 6 K C -1.028 175.611 176.600 0.066 0.000 0.954 6 K CA -0.868 55.443 56.287 0.039 0.000 0.820 6 K CB 2.408 34.928 32.500 0.032 0.000 1.292 6 K HN 0.316 nan 8.250 nan 0.000 0.436 7 K N 2.520 122.946 120.400 0.043 0.000 2.307 7 K HA 0.414 4.734 4.320 -0.000 0.000 0.263 7 K C -1.019 175.596 176.600 0.024 0.000 0.973 7 K CA -0.571 55.739 56.287 0.039 0.000 0.846 7 K CB 1.043 33.477 32.500 -0.111 0.000 1.100 7 K HN 0.543 nan 8.250 nan 0.000 0.438 8 L N 4.892 126.184 121.223 0.115 0.000 2.317 8 L HA 0.540 4.879 4.340 -0.000 0.000 0.281 8 L C -1.337 175.621 176.870 0.147 0.000 1.024 8 L CA -0.841 54.072 54.840 0.121 0.000 0.810 8 L CB 1.657 43.830 42.059 0.190 0.000 1.240 8 L HN 0.384 nan 8.230 nan 0.000 0.427 9 V N 6.239 126.211 119.914 0.095 0.000 2.495 9 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 9 V C -0.269 175.885 176.094 0.100 0.000 1.031 9 V CA -0.508 61.862 62.300 0.115 0.000 0.871 9 V CB 1.825 33.684 31.823 0.059 0.000 0.988 9 V HN 0.656 nan 8.190 nan 0.000 0.432 10 I N 6.378 126.999 120.570 0.085 0.000 2.404 10 I HA 0.790 4.960 4.170 -0.000 0.000 0.293 10 I C -0.630 175.450 176.117 -0.061 0.000 0.992 10 I CA -0.509 60.803 61.300 0.019 0.000 1.149 10 I CB 1.592 39.610 38.000 0.031 0.000 1.315 10 I HN 0.584 nan 8.210 nan 0.000 0.446 11 V N 4.025 123.852 119.914 -0.145 0.000 3.040 11 V HA 1.120 5.240 4.120 -0.000 0.000 0.312 11 V C -0.315 175.380 176.094 -0.666 0.000 1.115 11 V CA 0.101 62.191 62.300 -0.350 0.000 0.998 11 V CB 1.191 32.917 31.823 -0.163 0.000 1.042 11 V HN 1.141 nan 8.190 nan 0.000 0.433 12 G N 0.910 108.926 108.800 -1.307 0.000 2.368 12 G HA2 0.309 4.269 3.960 -0.000 0.000 0.302 12 G HA3 0.309 4.269 3.960 -0.000 0.000 0.302 12 G C -1.707 172.741 174.900 -0.753 0.000 1.329 12 G CA -0.571 43.648 45.100 -1.468 0.000 0.935 12 G HN 0.947 nan 8.290 nan 0.000 0.590 13 D N 0.129 120.490 120.400 -0.064 0.000 2.449 13 D HA 0.432 5.072 4.640 -0.000 0.000 0.236 13 D C 1.362 177.722 176.300 0.099 0.000 1.149 13 D CA 1.326 55.492 54.000 0.277 0.000 0.878 13 D CB 0.579 41.558 40.800 0.300 0.000 1.198 13 D HN 0.851 nan 8.370 nan 0.000 0.446 14 G N 0.468 109.352 108.800 0.139 0.000 2.224 14 G HA2 0.298 4.258 3.960 -0.000 0.000 0.239 14 G HA3 0.298 4.258 3.960 -0.000 0.000 0.239 14 G C 0.856 175.780 174.900 0.039 0.000 1.240 14 G CA 0.251 45.389 45.100 0.064 0.000 0.896 14 G HN 0.974 nan 8.290 nan 0.000 0.496 15 A N 0.280 123.100 122.820 0.000 0.000 3.201 15 A HA -0.284 4.036 4.320 -0.000 0.000 0.260 15 A C 1.972 179.562 177.584 0.009 0.000 1.222 15 A CA 1.851 53.890 52.037 0.003 0.000 1.124 15 A CB -2.233 16.782 19.000 0.026 0.000 1.155 15 A HN 2.439 nan 8.150 nan 0.000 0.924 16 C N -1.215 118.085 119.300 -0.000 0.000 2.539 16 C HA 0.519 4.978 4.460 -0.000 0.000 0.271 16 C C 2.093 177.057 174.990 -0.044 0.000 1.412 16 C CA 0.865 59.877 59.018 -0.009 0.000 1.729 16 C CB -1.232 26.508 27.740 0.000 0.000 1.739 16 C HN 2.632 nan 8.230 nan 0.000 0.570 17 G N 0.809 109.582 108.800 -0.045 0.000 2.134 17 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 17 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 17 G C 0.779 175.640 174.900 -0.065 0.000 0.993 17 G CA 0.364 45.440 45.100 -0.040 0.000 0.669 17 G HN 0.583 nan 8.290 nan 0.000 0.519 18 K N -0.311 120.038 120.400 -0.085 0.000 2.009 18 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 18 K C 2.534 179.088 176.600 -0.076 0.000 1.049 18 K CA 1.967 58.206 56.287 -0.081 0.000 0.929 18 K CB -0.384 32.053 32.500 -0.104 0.000 0.714 18 K HN 0.320 nan 8.250 nan 0.000 0.440 19 T N 0.939 115.427 114.554 -0.110 0.000 2.777 19 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 19 T C 2.166 176.721 174.700 -0.241 0.000 1.040 19 T CA 1.116 63.132 62.100 -0.141 0.000 1.141 19 T CB -0.378 68.400 68.868 -0.150 0.000 0.868 19 T HN 0.299 nan 8.240 nan 0.000 0.444 20 C N 0.969 120.129 119.300 -0.234 0.000 2.422 20 C HA 0.041 4.500 4.460 -0.000 0.000 0.279 20 C C 2.594 177.472 174.990 -0.186 0.000 1.305 20 C CA 0.153 58.992 59.018 -0.298 0.000 1.757 20 C CB -1.304 26.285 27.740 -0.252 0.000 1.962 20 C HN 0.471 nan 8.230 nan 0.000 0.499 21 L N 0.661 121.834 121.223 -0.084 0.000 2.005 21 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 21 L C 2.324 179.166 176.870 -0.047 0.000 1.072 21 L CA 1.897 56.743 54.840 0.010 0.000 0.744 21 L CB -0.728 41.372 42.059 0.069 0.000 0.895 21 L HN 0.290 nan 8.230 nan 0.000 0.433 22 L N -0.996 120.162 121.223 -0.108 0.000 2.046 22 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 22 L C 2.562 179.001 176.870 -0.719 0.000 1.077 22 L CA 1.460 56.135 54.840 -0.275 0.000 0.747 22 L CB -0.625 41.381 42.059 -0.088 0.000 0.896 22 L HN 0.287 nan 8.230 nan 0.000 0.432 23 I N -0.662 119.374 120.570 -0.890 0.000 2.179 23 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 23 I C 2.516 178.275 176.117 -0.596 0.000 1.088 23 I CA 1.131 61.812 61.300 -1.032 0.000 1.357 23 I CB -0.313 37.216 38.000 -0.784 0.000 1.051 23 I HN 0.033 nan 8.210 nan 0.000 0.409 24 V N 1.071 120.760 119.914 -0.375 0.000 2.295 24 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 24 V C 2.220 178.171 176.094 -0.238 0.000 1.049 24 V CA 2.339 64.512 62.300 -0.211 0.000 1.024 24 V CB -0.924 30.870 31.823 -0.049 0.000 0.648 24 V HN 0.470 nan 8.190 nan 0.000 0.447 25 N N -0.057 118.447 118.700 -0.328 0.000 2.205 25 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 25 N C 1.844 177.124 175.510 -0.383 0.000 1.015 25 N CA 1.903 54.691 53.050 -0.436 0.000 0.862 25 N CB -0.079 37.764 38.487 -1.073 0.000 0.986 25 N HN 0.445 nan 8.380 nan 0.000 0.429 26 S N -0.736 114.678 115.700 -0.476 0.000 2.460 26 S HA 0.159 4.628 4.470 -0.000 0.000 0.226 26 S C 1.225 175.622 174.600 -0.338 0.000 1.057 26 S CA 0.517 58.397 58.200 -0.534 0.000 0.948 26 S CB 0.292 62.879 63.200 -1.021 0.000 0.822 26 S HN 0.359 nan 8.310 nan 0.000 0.512 27 K N 0.559 120.768 120.400 -0.318 0.000 2.374 27 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 27 K C -0.353 176.176 176.600 -0.119 0.000 1.040 27 K CA 0.341 56.522 56.287 -0.178 0.000 1.085 27 K CB 0.487 32.885 32.500 -0.170 0.000 0.873 27 K HN 0.024 nan 8.250 nan 0.000 0.539 28 D N 2.051 122.373 120.400 -0.130 0.000 3.041 28 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 28 D C -1.188 175.083 176.300 -0.048 0.000 1.157 28 D CA 1.236 55.191 54.000 -0.075 0.000 0.876 28 D CB -0.820 39.953 40.800 -0.044 0.000 1.107 28 D HN 0.522 nan 8.370 nan 0.000 0.422 29 Q N -0.552 119.209 119.800 -0.066 0.000 2.295 29 Q HA 0.358 4.698 4.340 -0.000 0.000 0.268 29 Q C -0.541 175.453 176.000 -0.009 0.000 1.010 29 Q CA -0.994 54.800 55.803 -0.014 0.000 0.856 29 Q CB 1.016 29.746 28.738 -0.012 0.000 1.349 29 Q HN 0.161 nan 8.270 nan 0.000 0.412 30 F N 4.710 124.602 119.950 -0.096 0.000 2.578 30 F HA 0.181 4.708 4.527 -0.000 0.000 0.381 30 F C -1.792 173.955 175.800 -0.088 0.000 1.069 30 F CA -1.567 56.373 58.000 -0.101 0.000 1.231 30 F CB 0.757 39.709 39.000 -0.079 0.000 1.086 30 F HN 0.368 nan 8.300 nan 0.000 0.564 31 P HA 0.019 nan 4.420 nan 0.000 0.268 31 P C -0.283 176.841 177.300 -0.294 0.000 1.282 31 P CA 0.219 63.093 63.100 -0.377 0.000 0.880 31 P CB 0.630 32.068 31.700 -0.437 0.000 0.971 32 E N 1.776 121.968 120.200 -0.013 0.000 2.299 32 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 32 E C 1.197 177.830 176.600 0.055 0.000 0.998 32 E CA 0.723 57.193 56.400 0.115 0.000 0.851 32 E CB 0.205 29.979 29.700 0.124 0.000 0.795 32 E HN 0.277 nan 8.360 nan 0.000 0.492 33 V N -0.545 119.382 119.914 0.022 0.000 3.669 33 V HA 0.048 4.168 4.120 -0.000 0.000 0.203 33 V C 0.177 176.307 176.094 0.061 0.000 1.149 33 V CA -0.226 62.102 62.300 0.046 0.000 1.346 33 V CB -0.242 31.618 31.823 0.061 0.000 1.510 33 V HN 0.090 nan 8.190 nan 0.000 0.506 34 Y N 2.086 122.355 120.300 -0.051 0.000 2.377 34 Y HA 0.541 5.091 4.550 -0.000 0.000 0.330 34 Y C -0.621 175.224 175.900 -0.090 0.000 1.108 34 Y CA -0.677 57.391 58.100 -0.054 0.000 1.308 34 Y CB 0.937 39.374 38.460 -0.039 0.000 1.216 34 Y HN 0.032 nan 8.280 nan 0.000 0.518 35 V N 8.723 128.210 119.914 -0.712 0.000 2.482 35 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 35 V C -2.166 173.412 176.094 -0.861 0.000 1.026 35 V CA -1.813 60.059 62.300 -0.713 0.000 0.856 35 V CB 1.361 32.938 31.823 -0.411 0.000 1.001 35 V HN 0.785 nan 8.190 nan 0.000 0.424 36 P HA 0.118 nan 4.420 nan 0.000 0.269 36 P C 0.942 178.104 177.300 -0.229 0.000 1.209 36 P CA 0.080 62.941 63.100 -0.398 0.000 0.776 36 P CB 0.973 32.592 31.700 -0.134 0.000 0.876 37 T N 0.514 114.986 114.554 -0.136 0.000 2.665 37 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 37 T C 1.031 175.608 174.700 -0.204 0.000 1.035 37 T CA 1.686 63.689 62.100 -0.162 0.000 1.151 37 T CB -0.457 68.336 68.868 -0.125 0.000 0.862 37 T HN 0.566 nan 8.240 nan 0.000 0.438 38 V N -1.325 118.506 119.914 -0.138 0.000 2.735 38 V HA 0.725 4.844 4.120 -0.000 0.000 0.310 38 V C -0.930 175.171 176.094 0.012 0.000 1.061 38 V CA -1.723 60.518 62.300 -0.098 0.000 0.913 38 V CB 1.621 33.369 31.823 -0.124 0.000 1.005 38 V HN 0.182 nan 8.190 nan 0.000 0.428 39 F N 3.493 123.367 119.950 -0.126 0.000 2.390 39 F HA 0.684 5.211 4.527 -0.000 0.000 0.361 39 F C 0.210 175.956 175.800 -0.091 0.000 1.124 39 F CA -0.065 57.869 58.000 -0.111 0.000 1.149 39 F CB 0.582 39.499 39.000 -0.139 0.000 1.160 39 F HN 0.787 nan 8.300 nan 0.000 0.501 40 E N 3.043 123.001 120.200 -0.402 0.000 2.264 40 E HA 0.338 4.688 4.350 -0.000 0.000 0.260 40 E C -0.884 175.418 176.600 -0.497 0.000 0.961 40 E CA -1.415 54.746 56.400 -0.398 0.000 0.834 40 E CB 0.608 30.147 29.700 -0.269 0.000 1.230 40 E HN 0.579 nan 8.360 nan 0.000 0.412 41 N N 0.758 119.200 118.700 -0.429 0.000 2.601 41 N HA -0.259 4.481 4.740 -0.000 0.000 0.298 41 N C -1.880 173.457 175.510 -0.288 0.000 1.227 41 N CA 0.904 53.740 53.050 -0.355 0.000 0.732 41 N CB -0.896 37.423 38.487 -0.280 0.000 0.964 41 N HN 0.432 nan 8.380 nan 0.000 0.549 42 Y N 0.174 120.262 120.300 -0.353 0.000 2.441 42 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 42 Y C -1.183 174.660 175.900 -0.095 0.000 1.061 42 Y CA -0.883 57.084 58.100 -0.222 0.000 1.032 42 Y CB 1.532 39.863 38.460 -0.215 0.000 1.266 42 Y HN 0.072 nan 8.280 nan 0.000 0.441 43 V N 5.208 124.798 119.914 -0.541 0.000 2.448 43 V HA 0.804 4.923 4.120 -0.000 0.000 0.295 43 V C -0.297 175.620 176.094 -0.294 0.000 1.025 43 V CA -0.621 61.523 62.300 -0.260 0.000 0.859 43 V CB 1.332 33.033 31.823 -0.203 0.000 0.988 43 V HN 0.886 nan 8.190 nan 0.000 0.431 44 A N 3.504 126.333 122.820 0.015 0.000 2.290 44 A HA 0.621 4.941 4.320 -0.000 0.000 0.310 44 A C -0.353 177.258 177.584 0.045 0.000 1.202 44 A CA -0.617 51.497 52.037 0.128 0.000 0.837 44 A CB 0.326 19.412 19.000 0.143 0.000 1.139 44 A HN 0.771 nan 8.150 nan 0.000 0.509 45 D N 2.503 122.925 120.400 0.037 0.000 2.295 45 D HA 0.375 5.014 4.640 -0.000 0.000 0.248 45 D C -0.267 176.058 176.300 0.042 0.000 1.154 45 D CA 0.525 54.541 54.000 0.026 0.000 0.857 45 D CB 1.066 41.873 40.800 0.012 0.000 1.117 45 D HN 0.276 nan 8.370 nan 0.000 0.468 46 I N 1.761 122.358 120.570 0.045 0.000 2.545 46 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 46 I C 0.010 176.153 176.117 0.045 0.000 1.040 46 I CA -0.732 60.601 61.300 0.055 0.000 1.068 46 I CB 2.119 40.166 38.000 0.078 0.000 1.251 46 I HN 0.095 nan 8.210 nan 0.000 0.424 47 E N 3.951 124.176 120.200 0.042 0.000 2.158 47 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 47 E C -1.203 175.421 176.600 0.039 0.000 0.911 47 E CA -0.386 56.035 56.400 0.035 0.000 0.767 47 E CB 2.262 31.979 29.700 0.029 0.000 1.120 47 E HN 0.275 nan 8.360 nan 0.000 0.405 48 V N 3.772 123.708 119.914 0.037 0.000 2.653 48 V HA 0.145 4.265 4.120 -0.000 0.000 0.298 48 V C -1.258 174.858 176.094 0.036 0.000 1.097 48 V CA -0.926 61.399 62.300 0.041 0.000 0.908 48 V CB 2.190 34.041 31.823 0.047 0.000 1.024 48 V HN 0.678 nan 8.190 nan 0.000 0.435 49 D N 4.741 125.162 120.400 0.035 0.000 2.434 49 D HA 0.495 5.135 4.640 -0.000 0.000 0.252 49 D C 0.844 177.160 176.300 0.027 0.000 1.185 49 D CA 2.222 56.240 54.000 0.030 0.000 0.886 49 D CB 0.964 41.782 40.800 0.029 0.000 1.148 49 D HN 1.044 nan 8.370 nan 0.000 0.483 50 G N 2.059 110.873 108.800 0.023 0.000 2.603 50 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.245 50 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.245 50 G C 0.262 175.175 174.900 0.022 0.000 1.195 50 G CA -0.099 45.013 45.100 0.021 0.000 0.953 50 G HN 0.589 nan 8.290 nan 0.000 0.566 51 K N 1.019 121.433 120.400 0.023 0.000 2.332 51 K HA 0.586 4.906 4.320 -0.000 0.000 0.246 51 K C 0.400 177.013 176.600 0.022 0.000 1.066 51 K CA 0.409 56.709 56.287 0.021 0.000 0.898 51 K CB -0.137 32.375 32.500 0.020 0.000 1.192 51 K HN 0.616 nan 8.250 nan 0.000 0.509 52 Q N 0.080 119.892 119.800 0.020 0.000 2.348 52 Q HA 0.432 4.771 4.340 -0.000 0.000 0.265 52 Q C -1.257 174.756 176.000 0.022 0.000 0.998 52 Q CA -0.666 55.149 55.803 0.020 0.000 0.831 52 Q CB 1.886 30.633 28.738 0.015 0.000 1.251 52 Q HN 0.159 nan 8.270 nan 0.000 0.456 53 V N 2.119 122.050 119.914 0.028 0.000 2.483 53 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 53 V C -0.108 176.004 176.094 0.030 0.000 1.035 53 V CA -0.901 61.417 62.300 0.031 0.000 0.896 53 V CB 1.778 33.624 31.823 0.038 0.000 0.986 53 V HN 0.719 nan 8.190 nan 0.000 0.447 54 E N 3.550 123.765 120.200 0.024 0.000 2.089 54 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 54 E C -1.047 175.579 176.600 0.044 0.000 1.023 54 E CA -0.546 55.865 56.400 0.020 0.000 0.819 54 E CB 1.602 31.303 29.700 0.002 0.000 1.076 54 E HN 0.400 nan 8.360 nan 0.000 0.396 55 L N 3.240 124.501 121.223 0.063 0.000 2.295 55 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 55 L C -0.558 176.393 176.870 0.135 0.000 1.018 55 L CA -0.412 54.492 54.840 0.107 0.000 0.841 55 L CB 1.016 43.156 42.059 0.135 0.000 1.218 55 L HN 0.516 nan 8.230 nan 0.000 0.424 56 A N 6.014 128.934 122.820 0.166 0.000 2.401 56 A HA 0.583 4.903 4.320 -0.000 0.000 0.259 56 A C -0.617 177.163 177.584 0.326 0.000 1.103 56 A CA -0.309 51.858 52.037 0.217 0.000 0.789 56 A CB 0.086 19.271 19.000 0.309 0.000 1.035 56 A HN 0.733 nan 8.150 nan 0.000 0.491 57 L N 2.227 123.603 121.223 0.256 0.000 2.276 57 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 57 L C -1.305 175.724 176.870 0.265 0.000 1.024 57 L CA -0.233 54.787 54.840 0.300 0.000 0.826 57 L CB 1.033 43.263 42.059 0.285 0.000 1.211 57 L HN 0.759 nan 8.230 nan 0.000 0.422 58 W N 2.554 123.894 121.300 0.067 0.000 2.361 58 W HA 0.322 4.982 4.660 -0.000 0.000 0.314 58 W C 0.107 176.631 176.519 0.008 0.000 1.041 58 W CA -0.483 56.872 57.345 0.017 0.000 1.241 58 W CB 1.268 30.722 29.460 -0.009 0.000 1.279 58 W HN 0.309 nan 8.180 nan 0.000 0.436 59 D N 1.701 122.183 120.400 0.137 0.000 2.253 59 D HA 0.551 5.191 4.640 -0.000 0.000 0.249 59 D C 0.146 176.458 176.300 0.019 0.000 1.049 59 D CA 0.095 54.136 54.000 0.069 0.000 0.929 59 D CB 1.458 42.292 40.800 0.058 0.000 1.176 59 D HN 0.318 nan 8.370 nan 0.000 0.437 60 T N -0.848 113.679 114.554 -0.045 0.000 2.831 60 T HA 0.925 5.275 4.350 -0.000 0.000 0.287 60 T C -0.612 173.984 174.700 -0.173 0.000 1.070 60 T CA -0.453 61.601 62.100 -0.077 0.000 1.010 60 T CB 1.385 70.214 68.868 -0.065 0.000 1.264 60 T HN 0.563 nan 8.240 nan 0.000 0.532 61 A N -1.267 121.452 122.820 -0.168 0.000 2.506 61 A HA 0.982 5.302 4.320 -0.000 0.000 0.305 61 A C 0.166 177.770 177.584 0.033 0.000 1.166 61 A CA -0.150 51.758 52.037 -0.215 0.000 0.638 61 A CB 0.733 19.312 19.000 -0.702 0.000 1.336 61 A HN 1.671 nan 8.150 nan 0.000 0.493 62 G N -2.574 106.272 108.800 0.077 0.000 2.861 62 G HA2 0.438 4.397 3.960 -0.000 0.000 0.160 62 G HA3 0.438 4.397 3.960 -0.000 0.000 0.160 62 G C -0.365 174.647 174.900 0.186 0.000 1.570 62 G CA 0.929 46.146 45.100 0.195 0.000 0.925 62 G HN 1.202 nan 8.290 nan 0.000 0.754 63 Q N 0.386 120.269 119.800 0.138 0.000 2.450 63 Q HA -0.171 4.169 4.340 -0.000 0.000 0.255 63 Q C 0.880 176.953 176.000 0.123 0.000 1.003 63 Q CA 1.341 57.215 55.803 0.118 0.000 1.097 63 Q CB -0.930 27.877 28.738 0.116 0.000 1.544 63 Q HN 0.655 nan 8.270 nan 0.000 0.531 64 E N -2.016 118.259 120.200 0.125 0.000 2.967 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.371 64 E C 0.745 177.422 176.600 0.128 0.000 1.444 64 E CA 1.638 58.103 56.400 0.107 0.000 1.223 64 E CB -1.806 27.940 29.700 0.077 0.000 1.674 64 E HN 0.385 nan 8.360 nan 0.000 0.528 65 D N -0.238 120.220 120.400 0.097 0.000 2.228 65 D HA -0.137 4.502 4.640 -0.000 0.000 0.203 65 D C 1.704 178.051 176.300 0.078 0.000 0.988 65 D CA 1.253 55.291 54.000 0.065 0.000 0.864 65 D CB -0.310 40.501 40.800 0.019 0.000 0.928 65 D HN 0.288 nan 8.370 nan 0.000 0.469 66 Y N 1.095 121.418 120.300 0.040 0.000 2.639 66 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 66 Y C 1.598 177.528 175.900 0.050 0.000 1.155 66 Y CA 0.803 58.926 58.100 0.038 0.000 1.379 66 Y CB -0.142 38.342 38.460 0.039 0.000 0.967 66 Y HN -0.008 nan 8.280 nan 0.000 0.569 67 D N -0.466 120.059 120.400 0.207 0.000 2.144 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 67 D C 2.263 178.627 176.300 0.106 0.000 0.984 67 D CA 1.138 55.230 54.000 0.154 0.000 0.834 67 D CB -0.211 40.661 40.800 0.120 0.000 0.955 67 D HN 0.378 nan 8.370 nan 0.000 0.465 68 R N 0.207 120.750 120.500 0.073 0.000 2.153 68 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 68 R C 1.875 178.195 176.300 0.033 0.000 1.072 68 R CA 0.390 56.517 56.100 0.044 0.000 0.990 68 R CB -0.050 30.261 30.300 0.019 0.000 0.889 68 R HN 0.148 nan 8.270 nan 0.000 0.452 69 L N 0.739 121.983 121.223 0.035 0.000 2.375 69 L HA 0.051 4.390 4.340 -0.000 0.000 0.215 69 L C 2.455 179.336 176.870 0.019 0.000 1.108 69 L CA 0.632 55.488 54.840 0.028 0.000 0.830 69 L CB -0.464 41.612 42.059 0.029 0.000 0.959 69 L HN 0.265 nan 8.230 nan 0.000 0.457 70 R N 0.878 121.396 120.500 0.029 0.000 2.096 70 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 70 R C -0.476 175.659 176.300 -0.275 0.000 1.139 70 R CA 1.886 57.944 56.100 -0.069 0.000 0.952 70 R CB -1.080 29.222 30.300 0.004 0.000 0.854 70 R HN 0.153 nan 8.270 nan 0.000 0.436 71 P HA -0.231 nan 4.420 nan 0.000 0.220 71 P C 0.807 177.956 177.300 -0.253 0.000 1.155 71 P CA 1.316 64.166 63.100 -0.416 0.000 0.880 71 P CB -0.096 31.452 31.700 -0.254 0.000 0.790 72 L N -1.262 119.893 121.223 -0.114 0.000 2.349 72 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 72 L C 2.009 178.853 176.870 -0.044 0.000 1.130 72 L CA 1.826 56.650 54.840 -0.026 0.000 0.791 72 L CB -2.016 40.066 42.059 0.039 0.000 0.918 72 L HN 0.021 nan 8.230 nan 0.000 0.444 73 S N -1.507 114.087 115.700 -0.176 0.000 2.461 73 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 73 S C 1.679 176.025 174.600 -0.423 0.000 1.005 73 S CA 0.466 58.532 58.200 -0.224 0.000 0.942 73 S CB -0.221 62.841 63.200 -0.230 0.000 0.776 73 S HN 0.405 nan 8.310 nan 0.000 0.514 74 Y N 1.317 121.489 120.300 -0.214 0.000 2.517 74 Y HA 0.221 4.771 4.550 -0.000 0.000 0.281 74 Y C -1.951 173.831 175.900 -0.196 0.000 1.125 74 Y CA -1.664 56.322 58.100 -0.189 0.000 1.283 74 Y CB -1.784 36.629 38.460 -0.078 0.000 1.042 74 Y HN 0.131 nan 8.280 nan 0.000 0.547 75 P HA -0.050 nan 4.420 nan 0.000 0.261 75 P C -0.025 177.194 177.300 -0.135 0.000 1.173 75 P CA 1.017 64.083 63.100 -0.056 0.000 0.760 75 P CB 0.322 31.987 31.700 -0.058 0.000 0.783 76 D N -1.563 118.789 120.400 -0.080 0.000 3.041 76 D HA -0.133 4.506 4.640 -0.000 0.000 0.220 76 D C 0.268 176.491 176.300 -0.128 0.000 1.157 76 D CA 1.429 55.374 54.000 -0.092 0.000 0.876 76 D CB -1.721 39.024 40.800 -0.091 0.000 1.107 76 D HN 0.528 nan 8.370 nan 0.000 0.422 77 T N -1.022 113.460 114.554 -0.120 0.000 2.913 77 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 77 T C 1.005 175.667 174.700 -0.063 0.000 1.029 77 T CA -0.024 62.004 62.100 -0.121 0.000 1.104 77 T CB 1.160 69.965 68.868 -0.105 0.000 0.964 77 T HN -0.121 nan 8.240 nan 0.000 0.532 78 D N 1.850 122.219 120.400 -0.052 0.000 2.327 78 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 78 D C 0.407 176.677 176.300 -0.050 0.000 0.989 78 D CA 0.465 54.441 54.000 -0.040 0.000 0.873 78 D CB 0.692 41.475 40.800 -0.029 0.000 0.955 78 D HN 0.361 nan 8.370 nan 0.000 0.515 79 V N 0.978 120.867 119.914 -0.041 0.000 3.023 79 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 79 V C -2.004 174.078 176.094 -0.020 0.000 1.324 79 V CA -0.822 61.441 62.300 -0.063 0.000 0.979 79 V CB 2.634 34.392 31.823 -0.107 0.000 1.093 79 V HN -0.200 nan 8.190 nan 0.000 0.434 80 I N 6.319 126.881 120.570 -0.013 0.000 2.404 80 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 80 I C -0.350 175.765 176.117 -0.002 0.000 0.992 80 I CA -0.514 60.805 61.300 0.032 0.000 1.149 80 I CB 1.746 39.789 38.000 0.073 0.000 1.315 80 I HN 0.513 nan 8.210 nan 0.000 0.446 81 L N 6.599 127.814 121.223 -0.013 0.000 2.272 81 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 81 L C -0.051 176.799 176.870 -0.033 0.000 1.032 81 L CA -0.217 54.589 54.840 -0.056 0.000 0.810 81 L CB 1.464 43.452 42.059 -0.119 0.000 1.205 81 L HN 0.490 nan 8.230 nan 0.000 0.422 82 M N 4.184 123.781 119.600 -0.005 0.000 2.072 82 M HA 0.400 4.880 4.480 -0.000 0.000 0.331 82 M C -1.331 174.984 176.300 0.025 0.000 1.004 82 M CA -0.264 55.041 55.300 0.008 0.000 0.952 82 M CB 0.975 33.636 32.600 0.101 0.000 1.511 82 M HN 0.645 nan 8.290 nan 0.000 0.422 83 C N 5.428 124.687 119.300 -0.069 0.000 2.391 83 C HA 0.811 5.271 4.460 -0.000 0.000 0.339 83 C C -0.239 174.792 174.990 0.067 0.000 1.205 83 C CA -0.594 58.379 59.018 -0.075 0.000 1.937 83 C CB 0.581 28.223 27.740 -0.163 0.000 2.341 83 C HN 0.879 nan 8.230 nan 0.000 0.516 84 F N -0.016 119.933 119.950 -0.001 0.000 2.706 84 F HA 0.842 5.369 4.527 -0.000 0.000 0.328 84 F C -0.276 175.544 175.800 0.033 0.000 1.123 84 F CA -0.853 57.163 58.000 0.027 0.000 0.978 84 F CB 0.678 39.724 39.000 0.075 0.000 1.404 84 F HN 0.459 nan 8.300 nan 0.000 0.497 85 S N 0.444 116.203 115.700 0.099 0.000 2.537 85 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 85 S C 0.377 175.067 174.600 0.149 0.000 1.092 85 S CA -0.723 57.454 58.200 -0.038 0.000 1.048 85 S CB 1.744 64.960 63.200 0.028 0.000 1.053 85 S HN 0.723 nan 8.310 nan 0.000 0.501 86 I N 1.293 121.896 120.570 0.055 0.000 2.830 86 I HA -0.115 4.055 4.170 -0.000 0.000 0.263 86 I C 1.658 177.856 176.117 0.135 0.000 1.230 86 I CA 0.960 62.364 61.300 0.173 0.000 1.480 86 I CB -0.190 37.867 38.000 0.096 0.000 1.095 86 I HN 0.764 nan 8.210 nan 0.000 0.455 87 D N -0.236 120.220 120.400 0.093 0.000 2.319 87 D HA -0.046 4.593 4.640 -0.000 0.000 0.230 87 D C 0.541 176.893 176.300 0.087 0.000 1.094 87 D CA 0.230 54.275 54.000 0.075 0.000 0.856 87 D CB 0.271 41.102 40.800 0.051 0.000 0.915 87 D HN 0.081 nan 8.370 nan 0.000 0.517 88 S N 0.274 116.052 115.700 0.130 0.000 2.381 88 S HA 0.374 4.844 4.470 -0.000 0.000 0.193 88 S C -2.260 172.423 174.600 0.139 0.000 1.287 88 S CA -1.039 57.234 58.200 0.122 0.000 1.199 88 S CB 1.495 64.768 63.200 0.123 0.000 1.214 88 S HN -0.266 nan 8.310 nan 0.000 0.444 89 P HA -0.143 nan 4.420 nan 0.000 0.217 89 P C 0.737 178.058 177.300 0.035 0.000 1.151 89 P CA 1.349 64.473 63.100 0.040 0.000 0.849 89 P CB 0.135 31.848 31.700 0.022 0.000 0.787 90 D N -0.914 119.519 120.400 0.056 0.000 2.097 90 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 90 D C 2.144 178.499 176.300 0.092 0.000 0.989 90 D CA 1.910 55.945 54.000 0.060 0.000 0.827 90 D CB -1.022 39.816 40.800 0.063 0.000 0.966 90 D HN 0.244 nan 8.370 nan 0.000 0.456 91 S N 0.413 116.196 115.700 0.138 0.000 2.383 91 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 91 S C 2.006 176.713 174.600 0.180 0.000 1.030 91 S CA 0.724 59.050 58.200 0.210 0.000 1.002 91 S CB -0.572 62.784 63.200 0.260 0.000 0.829 91 S HN 0.207 nan 8.310 nan 0.000 0.467 92 L N 1.844 123.082 121.223 0.025 0.000 2.093 92 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 92 L C 2.516 179.317 176.870 -0.115 0.000 1.085 92 L CA 2.129 56.809 54.840 -0.266 0.000 0.755 92 L CB -0.837 40.895 42.059 -0.544 0.000 0.904 92 L HN 0.329 nan 8.230 nan 0.000 0.435 93 E N -0.352 119.824 120.200 -0.040 0.000 2.204 93 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 93 E C 1.846 178.459 176.600 0.022 0.000 0.989 93 E CA 0.946 57.333 56.400 -0.021 0.000 0.824 93 E CB -0.279 29.413 29.700 -0.015 0.000 0.756 93 E HN 0.479 nan 8.360 nan 0.000 0.477 94 N N 0.295 119.045 118.700 0.083 0.000 2.381 94 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 94 N C 1.441 177.073 175.510 0.204 0.000 1.025 94 N CA 0.583 53.706 53.050 0.120 0.000 0.888 94 N CB -0.046 38.574 38.487 0.221 0.000 0.965 94 N HN 0.249 nan 8.380 nan 0.000 0.438 95 I N 1.940 122.642 120.570 0.220 0.000 2.099 95 I HA -0.199 3.971 4.170 -0.000 0.000 0.239 95 I C -0.615 175.599 176.117 0.160 0.000 1.066 95 I CA 1.673 63.127 61.300 0.258 0.000 1.324 95 I CB -2.269 35.804 38.000 0.121 0.000 1.037 95 I HN 0.088 nan 8.210 nan 0.000 0.401 96 P HA -0.064 nan 4.420 nan 0.000 0.227 96 P C 1.402 178.706 177.300 0.007 0.000 1.161 96 P CA 1.178 64.297 63.100 0.032 0.000 0.788 96 P CB 0.087 31.788 31.700 0.002 0.000 0.822 97 E N 0.080 120.274 120.200 -0.010 0.000 2.102 97 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 97 E C 1.913 178.450 176.600 -0.106 0.000 0.971 97 E CA 0.907 57.277 56.400 -0.049 0.000 0.821 97 E CB 0.232 29.904 29.700 -0.047 0.000 0.777 97 E HN 0.275 nan 8.360 nan 0.000 0.460 98 K N -0.717 119.571 120.400 -0.187 0.000 2.309 98 K HA 0.016 4.336 4.320 -0.000 0.000 0.210 98 K C 1.841 178.222 176.600 -0.364 0.000 1.114 98 K CA 0.015 56.061 56.287 -0.402 0.000 0.912 98 K CB 0.026 32.098 32.500 -0.713 0.000 1.198 98 K HN -0.022 nan 8.250 nan 0.000 0.471 99 W N 1.121 122.469 121.300 0.080 0.000 2.453 99 W HA -0.011 4.649 4.660 -0.000 0.000 0.289 99 W C 2.103 178.676 176.519 0.091 0.000 1.215 99 W CA 0.735 58.144 57.345 0.107 0.000 1.297 99 W CB -0.129 29.401 29.460 0.116 0.000 1.113 99 W HN 0.100 nan 8.180 nan 0.000 0.551 100 T N 0.670 115.370 114.554 0.244 0.000 2.737 100 T HA -0.114 4.235 4.350 -0.000 0.000 0.265 100 T C -0.781 173.977 174.700 0.097 0.000 1.038 100 T CA 1.338 63.532 62.100 0.157 0.000 1.144 100 T CB -1.517 67.421 68.868 0.116 0.000 0.866 100 T HN -0.092 nan 8.240 nan 0.000 0.434 101 P HA -0.017 nan 4.420 nan 0.000 0.217 101 P C 1.452 178.786 177.300 0.057 0.000 1.151 101 P CA 1.014 64.128 63.100 0.024 0.000 0.828 101 P CB -0.024 31.662 31.700 -0.024 0.000 0.788 102 E N 0.107 120.361 120.200 0.089 0.000 2.051 102 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 102 E C 1.856 178.573 176.600 0.195 0.000 0.991 102 E CA 1.620 58.140 56.400 0.200 0.000 0.799 102 E CB -0.473 29.392 29.700 0.275 0.000 0.748 102 E HN 0.052 nan 8.360 nan 0.000 0.449 103 V N 0.208 120.205 119.914 0.138 0.000 2.548 103 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 103 V C 1.917 177.987 176.094 -0.040 0.000 1.055 103 V CA 1.466 63.754 62.300 -0.021 0.000 1.065 103 V CB -0.333 31.516 31.823 0.042 0.000 0.681 103 V HN 0.119 nan 8.190 nan 0.000 0.462 104 K N -0.112 120.297 120.400 0.014 0.000 2.097 104 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 104 K C 2.198 178.765 176.600 -0.054 0.000 1.049 104 K CA 1.935 58.215 56.287 -0.011 0.000 0.933 104 K CB -0.942 31.564 32.500 0.011 0.000 0.717 104 K HN 0.804 nan 8.250 nan 0.000 0.442 105 H N -0.479 118.495 119.070 -0.159 0.000 2.293 105 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 105 H C 1.655 176.726 175.328 -0.428 0.000 1.082 105 H CA 1.807 57.668 56.048 -0.313 0.000 1.308 105 H CB 0.040 29.547 29.762 -0.425 0.000 1.375 105 H HN 0.078 nan 8.280 nan 0.000 0.495 106 F N -0.101 119.671 119.950 -0.296 0.000 2.387 106 F HA 0.074 4.601 4.527 -0.000 0.000 0.294 106 F C 1.669 177.284 175.800 -0.309 0.000 1.093 106 F CA 0.413 58.190 58.000 -0.371 0.000 1.420 106 F CB 0.326 39.033 39.000 -0.488 0.000 1.086 106 F HN 0.106 nan 8.300 nan 0.000 0.531 107 C N 1.718 120.936 119.300 -0.135 0.000 3.276 107 C HA 0.275 4.735 4.460 -0.000 0.000 0.226 107 C C -1.060 173.888 174.990 -0.069 0.000 1.502 107 C CA -1.490 57.476 59.018 -0.086 0.000 1.488 107 C CB -0.490 27.205 27.740 -0.075 0.000 2.014 107 C HN 0.128 nan 8.230 nan 0.000 0.492 108 P HA -0.180 nan 4.420 nan 0.000 0.218 108 P C 0.625 177.908 177.300 -0.028 0.000 1.154 108 P CA 1.813 64.877 63.100 -0.060 0.000 0.872 108 P CB 0.142 31.800 31.700 -0.071 0.000 0.790 109 N N -0.968 117.720 118.700 -0.021 0.000 2.351 109 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 109 N C -0.264 175.247 175.510 0.002 0.000 1.241 109 N CA -0.105 52.943 53.050 -0.003 0.000 0.883 109 N CB 1.614 40.099 38.487 -0.003 0.000 1.202 109 N HN 0.061 nan 8.380 nan 0.000 0.512 110 V N 1.445 121.357 119.914 -0.004 0.000 2.546 110 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 110 V C -2.274 173.823 176.094 0.004 0.000 1.050 110 V CA -1.628 60.668 62.300 -0.006 0.000 0.981 110 V CB 1.161 32.976 31.823 -0.014 0.000 0.990 110 V HN -0.018 nan 8.190 nan 0.000 0.474 111 P HA 0.289 nan 4.420 nan 0.000 0.268 111 P C -0.619 176.667 177.300 -0.023 0.000 1.204 111 P CA 0.202 63.297 63.100 -0.008 0.000 0.768 111 P CB 0.581 32.212 31.700 -0.116 0.000 0.842 112 I N 3.911 124.510 120.570 0.049 0.000 2.354 112 I HA 0.295 4.464 4.170 -0.000 0.000 0.292 112 I C 0.375 176.554 176.117 0.103 0.000 0.989 112 I CA -0.877 60.464 61.300 0.067 0.000 1.188 112 I CB 1.219 39.279 38.000 0.101 0.000 1.342 112 I HN 0.084 nan 8.210 nan 0.000 0.457 113 I N 6.967 127.568 120.570 0.052 0.000 2.312 113 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 113 I C -0.251 175.916 176.117 0.084 0.000 1.008 113 I CA -0.693 60.652 61.300 0.076 0.000 1.226 113 I CB 1.320 39.310 38.000 -0.018 0.000 1.371 113 I HN 0.360 nan 8.210 nan 0.000 0.468 114 L N 8.656 129.979 121.223 0.167 0.000 2.281 114 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 114 L C -0.404 176.577 176.870 0.185 0.000 1.074 114 L CA 0.088 55.078 54.840 0.250 0.000 0.817 114 L CB 1.156 43.460 42.059 0.408 0.000 1.168 114 L HN 0.306 nan 8.230 nan 0.000 0.434 115 V N 4.609 124.561 119.914 0.063 0.000 2.495 115 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 115 V C 0.514 176.351 176.094 -0.428 0.000 1.031 115 V CA -0.500 61.685 62.300 -0.191 0.000 0.871 115 V CB 1.543 33.230 31.823 -0.227 0.000 0.988 115 V HN 0.894 nan 8.190 nan 0.000 0.432 116 G N 3.275 111.742 108.800 -0.556 0.000 2.347 116 G HA2 0.442 4.402 3.960 -0.000 0.000 0.314 116 G HA3 0.442 4.402 3.960 -0.000 0.000 0.314 116 G C -0.373 174.229 174.900 -0.495 0.000 1.126 116 G CA -0.399 44.148 45.100 -0.923 0.000 0.929 116 G HN 0.559 nan 8.290 nan 0.000 0.441 117 N N 0.892 119.315 118.700 -0.463 0.000 2.447 117 N HA 0.305 5.045 4.740 -0.000 0.000 0.271 117 N C 0.433 175.851 175.510 -0.154 0.000 1.226 117 N CA -0.447 52.459 53.050 -0.240 0.000 0.980 117 N CB 0.817 39.194 38.487 -0.184 0.000 1.206 117 N HN 0.585 nan 8.380 nan 0.000 0.558 118 K N -0.766 119.581 120.400 -0.088 0.000 3.096 118 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 118 K C 0.562 177.133 176.600 -0.048 0.000 1.043 118 K CA 0.497 56.752 56.287 -0.054 0.000 0.758 118 K CB -1.002 31.484 32.500 -0.024 0.000 1.260 118 K HN 0.565 nan 8.250 nan 0.000 0.481 119 K N 1.764 122.127 120.400 -0.061 0.000 2.280 119 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 119 K C 1.368 177.950 176.600 -0.030 0.000 1.047 119 K CA 2.130 58.393 56.287 -0.039 0.000 0.942 119 K CB 0.024 32.493 32.500 -0.051 0.000 0.739 119 K HN 0.497 nan 8.250 nan 0.000 0.457 120 D N -0.053 120.319 120.400 -0.047 0.000 2.264 120 D HA -0.174 4.465 4.640 -0.000 0.000 0.208 120 D C 1.616 177.897 176.300 -0.031 0.000 0.966 120 D CA 0.782 54.752 54.000 -0.051 0.000 0.864 120 D CB -0.063 40.684 40.800 -0.088 0.000 0.933 120 D HN 0.253 nan 8.370 nan 0.000 0.499 121 L N -0.473 120.740 121.223 -0.018 0.000 2.558 121 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 121 L C 2.582 179.460 176.870 0.013 0.000 1.128 121 L CA -0.095 54.746 54.840 0.003 0.000 0.868 121 L CB -0.288 41.779 42.059 0.015 0.000 1.006 121 L HN 0.041 nan 8.230 nan 0.000 0.454 122 R N 1.932 122.440 120.500 0.013 0.000 2.120 122 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 122 R C 1.444 177.754 176.300 0.017 0.000 1.123 122 R CA 2.011 58.125 56.100 0.023 0.000 0.975 122 R CB -0.084 30.233 30.300 0.029 0.000 0.866 122 R HN 0.610 nan 8.270 nan 0.000 0.446 123 N N -0.745 117.961 118.700 0.010 0.000 2.234 123 N HA -0.017 4.723 4.740 -0.000 0.000 0.227 123 N C -0.817 174.699 175.510 0.010 0.000 1.151 123 N CA -0.445 52.610 53.050 0.009 0.000 0.865 123 N CB 0.383 38.873 38.487 0.005 0.000 1.066 123 N HN 0.089 nan 8.380 nan 0.000 0.515 124 D N 0.354 120.762 120.400 0.013 0.000 2.389 124 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 124 D C 1.168 177.488 176.300 0.034 0.000 1.128 124 D CA -0.249 53.765 54.000 0.023 0.000 0.884 124 D CB 1.122 41.940 40.800 0.030 0.000 1.194 124 D HN 0.197 nan 8.370 nan 0.000 0.441 125 E N 2.501 122.728 120.200 0.044 0.000 2.047 125 E HA -0.267 4.083 4.350 -0.000 0.000 0.191 125 E C 1.575 178.215 176.600 0.066 0.000 0.987 125 E CA 1.519 57.947 56.400 0.045 0.000 0.799 125 E CB -0.242 29.485 29.700 0.046 0.000 0.752 125 E HN 0.717 nan 8.360 nan 0.000 0.449 126 H N -0.473 118.597 119.070 0.001 0.000 2.321 126 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 126 H C 1.582 176.914 175.328 0.007 0.000 1.087 126 H CA 2.082 58.132 56.048 0.004 0.000 1.319 126 H CB -0.089 29.674 29.762 0.003 0.000 1.379 126 H HN 0.229 nan 8.280 nan 0.000 0.501 127 T N 0.949 115.486 114.554 -0.029 0.000 2.624 127 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 127 T C 2.220 176.867 174.700 -0.089 0.000 1.041 127 T CA 1.814 63.868 62.100 -0.077 0.000 1.159 127 T CB -0.255 68.619 68.868 0.010 0.000 0.863 127 T HN 0.351 nan 8.240 nan 0.000 0.434 128 R N 0.218 120.693 120.500 -0.042 0.000 2.073 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 128 R C 2.729 178.999 176.300 -0.050 0.000 1.134 128 R CA 1.396 57.476 56.100 -0.033 0.000 0.952 128 R CB -0.201 30.093 30.300 -0.010 0.000 0.850 128 R HN 0.246 nan 8.270 nan 0.000 0.433 129 R N 0.738 121.201 120.500 -0.063 0.000 2.115 129 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 129 R C 2.041 178.273 176.300 -0.113 0.000 1.133 129 R CA 1.976 58.030 56.100 -0.076 0.000 0.935 129 R CB -0.104 30.156 30.300 -0.067 0.000 0.853 129 R HN 0.182 nan 8.270 nan 0.000 0.433 130 E N 0.319 120.392 120.200 -0.210 0.000 2.058 130 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 130 E C 2.109 178.650 176.600 -0.098 0.000 0.997 130 E CA 1.470 57.754 56.400 -0.193 0.000 0.801 130 E CB -0.205 29.322 29.700 -0.288 0.000 0.746 130 E HN 0.431 nan 8.360 nan 0.000 0.450 131 L N 0.258 121.434 121.223 -0.077 0.000 2.156 131 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 131 L C 2.547 179.401 176.870 -0.028 0.000 1.095 131 L CA 0.839 55.657 54.840 -0.037 0.000 0.770 131 L CB -0.438 41.609 42.059 -0.021 0.000 0.914 131 L HN 0.048 nan 8.230 nan 0.000 0.439 132 A N 1.014 123.815 122.820 -0.032 0.000 1.933 132 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 132 A C 2.328 179.901 177.584 -0.018 0.000 1.175 132 A CA 1.942 53.966 52.037 -0.021 0.000 0.628 132 A CB -0.475 18.513 19.000 -0.019 0.000 0.814 132 A HN 0.492 nan 8.150 nan 0.000 0.444 133 K N -1.120 119.266 120.400 -0.024 0.000 2.362 133 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 133 K C 0.870 177.463 176.600 -0.012 0.000 1.046 133 K CA 1.281 57.558 56.287 -0.017 0.000 0.952 133 K CB -0.112 32.376 32.500 -0.021 0.000 0.753 133 K HN 0.364 nan 8.250 nan 0.000 0.466 134 M N 1.063 120.655 119.600 -0.013 0.000 2.356 134 M HA 0.185 4.665 4.480 -0.000 0.000 0.262 134 M C -0.416 175.881 176.300 -0.005 0.000 1.097 134 M CA 0.190 55.486 55.300 -0.007 0.000 0.991 134 M CB 0.474 33.071 32.600 -0.005 0.000 1.450 134 M HN 0.055 nan 8.290 nan 0.000 0.495 135 K N 0.874 121.270 120.400 -0.007 0.000 3.129 135 K HA -0.187 4.133 4.320 -0.000 0.000 0.273 135 K C -0.206 176.392 176.600 -0.005 0.000 1.123 135 K CA 0.731 57.015 56.287 -0.006 0.000 0.800 135 K CB -1.837 30.660 32.500 -0.004 0.000 1.238 135 K HN 0.572 nan 8.250 nan 0.000 0.492 136 Q N -0.017 119.780 119.800 -0.005 0.000 2.385 136 Q HA 0.522 4.862 4.340 -0.000 0.000 0.262 136 Q C 0.135 176.135 176.000 -0.001 0.000 1.050 136 Q CA -0.838 54.965 55.803 -0.002 0.000 0.903 136 Q CB 1.702 30.441 28.738 0.002 0.000 1.325 136 Q HN 0.362 nan 8.270 nan 0.000 0.485 137 E N -1.054 119.149 120.200 0.005 0.000 2.445 137 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 137 E C -2.806 173.808 176.600 0.023 0.000 1.018 137 E CA -2.256 54.149 56.400 0.009 0.000 0.816 137 E CB 1.409 31.114 29.700 0.008 0.000 1.356 137 E HN 0.148 nan 8.360 nan 0.000 0.462 138 P HA -0.009 nan 4.420 nan 0.000 0.267 138 P C -0.417 176.924 177.300 0.069 0.000 1.200 138 P CA -0.267 62.865 63.100 0.054 0.000 0.772 138 P CB 0.450 32.180 31.700 0.049 0.000 0.855 139 V N 3.353 123.332 119.914 0.110 0.000 2.720 139 V HA -0.108 4.012 4.120 -0.000 0.000 0.307 139 V C 0.931 177.095 176.094 0.118 0.000 1.071 139 V CA 0.711 63.085 62.300 0.122 0.000 1.199 139 V CB -0.532 31.442 31.823 0.251 0.000 0.900 139 V HN 0.485 nan 8.190 nan 0.000 0.494 140 K N 6.506 126.949 120.400 0.071 0.000 2.098 140 K HA 0.322 4.642 4.320 -0.000 0.000 0.261 140 K C -1.613 175.034 176.600 0.078 0.000 0.987 140 K CA -1.535 54.793 56.287 0.067 0.000 0.916 140 K CB 0.803 33.318 32.500 0.024 0.000 1.039 140 K HN 0.312 nan 8.250 nan 0.000 0.455 141 P HA -0.192 nan 4.420 nan 0.000 0.215 141 P C 0.261 177.567 177.300 0.009 0.000 1.153 141 P CA 1.400 64.603 63.100 0.171 0.000 0.853 141 P CB 0.253 32.060 31.700 0.179 0.000 0.788 142 E N 0.112 120.306 120.200 -0.009 0.000 2.118 142 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 142 E C 1.967 178.493 176.600 -0.124 0.000 0.992 142 E CA 1.319 57.687 56.400 -0.053 0.000 0.804 142 E CB -0.741 28.941 29.700 -0.031 0.000 0.741 142 E HN 0.456 nan 8.360 nan 0.000 0.458 143 E N -0.092 120.031 120.200 -0.129 0.000 2.072 143 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 143 E C 2.248 178.656 176.600 -0.319 0.000 0.985 143 E CA 0.986 57.281 56.400 -0.176 0.000 0.801 143 E CB -0.288 29.328 29.700 -0.140 0.000 0.750 143 E HN 0.383 nan 8.360 nan 0.000 0.452 144 G N 1.071 109.581 108.800 -0.482 0.000 2.404 144 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.215 144 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.215 144 G C 1.522 175.777 174.900 -1.075 0.000 1.174 144 G CA 0.516 45.002 45.100 -1.023 0.000 0.780 144 G HN 0.071 nan 8.290 nan 0.000 0.537 145 R N 0.279 120.282 120.500 -0.830 0.000 2.117 145 R HA -0.084 4.256 4.340 -0.000 0.000 0.243 145 R C 2.113 178.314 176.300 -0.166 0.000 1.143 145 R CA 1.657 57.591 56.100 -0.276 0.000 0.968 145 R CB -0.170 30.090 30.300 -0.066 0.000 0.863 145 R HN 0.325 nan 8.270 nan 0.000 0.444 146 D N -0.122 120.172 120.400 -0.176 0.000 2.194 146 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 146 D C 1.750 177.987 176.300 -0.105 0.000 0.964 146 D CA 0.826 54.761 54.000 -0.108 0.000 0.846 146 D CB 0.040 40.784 40.800 -0.094 0.000 0.962 146 D HN 0.102 nan 8.370 nan 0.000 0.490 147 M N 1.553 121.058 119.600 -0.158 0.000 2.117 147 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 147 M C 1.997 178.268 176.300 -0.048 0.000 1.065 147 M CA 1.237 56.467 55.300 -0.117 0.000 1.114 147 M CB -0.324 32.166 32.600 -0.182 0.000 1.361 147 M HN -0.049 nan 8.290 nan 0.000 0.408 148 A N 0.447 123.245 122.820 -0.036 0.000 1.865 148 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 148 A C 2.007 179.614 177.584 0.038 0.000 1.191 148 A CA 2.239 54.310 52.037 0.057 0.000 0.623 148 A CB -1.196 17.880 19.000 0.125 0.000 0.826 148 A HN 0.638 nan 8.150 nan 0.000 0.444 149 N N -0.410 118.295 118.700 0.007 0.000 2.037 149 N HA -0.227 4.513 4.740 -0.000 0.000 0.196 149 N C 1.842 177.352 175.510 0.001 0.000 1.034 149 N CA 1.852 54.903 53.050 0.000 0.000 0.861 149 N CB -0.539 37.937 38.487 -0.017 0.000 1.039 149 N HN 0.635 nan 8.380 nan 0.000 0.427 150 R N 1.055 121.549 120.500 -0.010 0.000 2.083 150 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 150 R C 2.045 178.350 176.300 0.008 0.000 1.137 150 R CA 1.446 57.541 56.100 -0.007 0.000 0.951 150 R CB -0.263 30.024 30.300 -0.021 0.000 0.851 150 R HN 0.461 nan 8.270 nan 0.000 0.434 151 I N -2.977 117.606 120.570 0.022 0.000 3.684 151 I HA 0.329 4.498 4.170 -0.000 0.000 0.304 151 I C 0.634 176.780 176.117 0.048 0.000 1.278 151 I CA 0.711 62.034 61.300 0.039 0.000 1.272 151 I CB 0.406 38.441 38.000 0.058 0.000 1.029 151 I HN 0.358 nan 8.210 nan 0.000 0.458 152 G N 1.645 110.471 108.800 0.043 0.000 2.132 152 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.228 152 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.228 152 G C 0.396 175.345 174.900 0.081 0.000 1.000 152 G CA 0.022 45.152 45.100 0.051 0.000 0.693 152 G HN 0.938 nan 8.290 nan 0.000 0.515 153 A N -0.625 122.253 122.820 0.097 0.000 2.406 153 A HA 0.636 4.956 4.320 -0.000 0.000 0.243 153 A C 0.966 178.660 177.584 0.183 0.000 1.082 153 A CA 0.711 52.837 52.037 0.148 0.000 0.786 153 A CB 0.246 19.344 19.000 0.164 0.000 1.029 153 A HN 1.201 nan 8.150 nan 0.000 0.495 154 F N 0.803 120.778 119.950 0.043 0.000 2.451 154 F HA 0.308 4.835 4.527 -0.000 0.000 0.299 154 F C 1.054 176.879 175.800 0.042 0.000 1.101 154 F CA 1.445 59.466 58.000 0.034 0.000 1.436 154 F CB -0.041 38.974 39.000 0.025 0.000 1.074 154 F HN 0.846 nan 8.300 nan 0.000 0.553 155 G N -1.463 107.487 108.800 0.249 0.000 2.338 155 G HA2 0.286 4.246 3.960 -0.000 0.000 0.295 155 G HA3 0.286 4.246 3.960 -0.000 0.000 0.295 155 G C -2.506 172.536 174.900 0.235 0.000 1.461 155 G CA -0.705 44.498 45.100 0.172 0.000 0.817 155 G HN 0.058 nan 8.290 nan 0.000 0.556 156 Y N 1.076 121.422 120.300 0.076 0.000 2.364 156 Y HA 0.839 5.389 4.550 -0.000 0.000 0.340 156 Y C -0.168 175.764 175.900 0.055 0.000 0.975 156 Y CA -1.234 56.915 58.100 0.083 0.000 1.089 156 Y CB 1.478 39.991 38.460 0.088 0.000 1.192 156 Y HN 0.608 nan 8.280 nan 0.000 0.454 157 M N 4.561 123.807 119.600 -0.589 0.000 2.644 157 M HA 0.473 4.953 4.480 -0.000 0.000 0.304 157 M C -1.178 174.661 176.300 -0.769 0.000 1.215 157 M CA -0.816 54.149 55.300 -0.558 0.000 0.871 157 M CB 2.853 35.290 32.600 -0.272 0.000 1.740 157 M HN 0.593 nan 8.290 nan 0.000 0.464 158 E N 0.747 120.652 120.200 -0.493 0.000 2.244 158 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 158 E C -1.292 175.178 176.600 -0.218 0.000 0.914 158 E CA -0.769 55.418 56.400 -0.354 0.000 0.794 158 E CB 2.568 32.137 29.700 -0.218 0.000 1.210 158 E HN 0.857 nan 8.360 nan 0.000 0.414 159 C N -0.715 118.474 119.300 -0.184 0.000 3.336 159 C HA 0.782 5.241 4.460 -0.000 0.000 0.339 159 C C -0.644 174.288 174.990 -0.096 0.000 1.468 159 C CA -0.914 58.034 59.018 -0.117 0.000 1.287 159 C CB 1.324 29.003 27.740 -0.102 0.000 1.682 159 C HN 0.588 nan 8.230 nan 0.000 0.451 160 S N -0.046 115.613 115.700 -0.068 0.000 2.718 160 S HA 0.602 5.072 4.470 -0.000 0.000 0.294 160 S C 0.829 175.407 174.600 -0.036 0.000 1.157 160 S CA 0.320 58.480 58.200 -0.066 0.000 1.121 160 S CB 0.908 64.057 63.200 -0.085 0.000 1.015 160 S HN 1.858 nan 8.310 nan 0.000 0.479 161 A N 5.019 127.849 122.820 0.016 0.000 1.948 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 161 A C 2.029 179.638 177.584 0.041 0.000 1.177 161 A CA 1.932 54.045 52.037 0.127 0.000 0.636 161 A CB -0.486 18.668 19.000 0.257 0.000 0.815 161 A HN 0.799 nan 8.150 nan 0.000 0.449 162 K N -0.839 119.379 120.400 -0.303 0.000 2.057 162 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 162 K C 1.938 178.290 176.600 -0.413 0.000 1.050 162 K CA 1.898 57.667 56.287 -0.862 0.000 0.935 162 K CB -0.154 31.846 32.500 -0.834 0.000 0.715 162 K HN 0.652 nan 8.250 nan 0.000 0.439 163 T N -2.973 111.453 114.554 -0.213 0.000 3.022 163 T HA 0.239 4.588 4.350 -0.000 0.000 0.250 163 T C 0.417 175.073 174.700 -0.074 0.000 1.060 163 T CA 0.155 62.174 62.100 -0.135 0.000 1.013 163 T CB 0.167 68.973 68.868 -0.105 0.000 0.982 163 T HN 0.234 nan 8.240 nan 0.000 0.508 164 K N 0.104 120.473 120.400 -0.052 0.000 3.548 164 K HA -0.144 4.176 4.320 -0.000 0.000 0.296 164 K C -0.292 176.298 176.600 -0.016 0.000 1.324 164 K CA 0.997 57.275 56.287 -0.015 0.000 0.976 164 K CB -1.915 30.580 32.500 -0.007 0.000 1.294 164 K HN 0.533 nan 8.250 nan 0.000 0.464 165 D N 0.434 120.814 120.400 -0.033 0.000 2.450 165 D HA 0.320 4.960 4.640 -0.000 0.000 0.247 165 D C 1.395 177.678 176.300 -0.029 0.000 1.162 165 D CA 2.066 56.048 54.000 -0.030 0.000 0.879 165 D CB 0.462 41.239 40.800 -0.038 0.000 1.163 165 D HN 0.399 nan 8.370 nan 0.000 0.472 166 G N 2.209 110.996 108.800 -0.021 0.000 2.205 166 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 166 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 166 G C 1.232 176.123 174.900 -0.015 0.000 0.980 166 G CA 0.328 45.409 45.100 -0.032 0.000 0.632 166 G HN 0.519 nan 8.290 nan 0.000 0.533 167 V N 1.472 121.400 119.914 0.022 0.000 2.307 167 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 167 V C 2.842 179.049 176.094 0.189 0.000 1.045 167 V CA 2.919 65.278 62.300 0.099 0.000 1.024 167 V CB -0.494 31.398 31.823 0.115 0.000 0.651 167 V HN 0.664 nan 8.190 nan 0.000 0.449 168 R N 1.241 121.816 120.500 0.125 0.000 2.096 168 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 168 R C 1.932 178.303 176.300 0.119 0.000 1.139 168 R CA 2.318 58.496 56.100 0.131 0.000 0.952 168 R CB -0.583 29.756 30.300 0.066 0.000 0.854 168 R HN 0.479 nan 8.270 nan 0.000 0.436 169 E N -0.151 120.081 120.200 0.053 0.000 2.204 169 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 169 E C 1.930 178.518 176.600 -0.019 0.000 0.989 169 E CA 1.200 57.612 56.400 0.021 0.000 0.824 169 E CB -0.071 29.628 29.700 -0.002 0.000 0.756 169 E HN 0.173 nan 8.360 nan 0.000 0.477 170 V N 0.155 120.020 119.914 -0.081 0.000 2.287 170 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 170 V C 1.690 177.579 176.094 -0.342 0.000 1.053 170 V CA 1.738 63.875 62.300 -0.271 0.000 1.027 170 V CB -0.439 31.125 31.823 -0.432 0.000 0.646 170 V HN 0.244 nan 8.190 nan 0.000 0.447 171 F N 0.165 120.108 119.950 -0.013 0.000 2.293 171 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 171 F C 2.365 178.167 175.800 0.004 0.000 1.089 171 F CA 1.204 59.203 58.000 -0.002 0.000 1.377 171 F CB -0.360 38.645 39.000 0.008 0.000 1.051 171 F HN 0.174 nan 8.300 nan 0.000 0.511 172 E N -0.192 120.088 120.200 0.132 0.000 2.031 172 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 172 E C 2.232 178.861 176.600 0.048 0.000 0.994 172 E CA 1.365 57.815 56.400 0.083 0.000 0.800 172 E CB -0.152 29.590 29.700 0.070 0.000 0.752 172 E HN 0.197 nan 8.360 nan 0.000 0.447 173 M N 0.402 120.019 119.600 0.028 0.000 2.108 173 M HA -0.131 4.348 4.480 -0.000 0.000 0.261 173 M C 2.434 178.700 176.300 -0.056 0.000 1.066 173 M CA 1.391 56.716 55.300 0.041 0.000 1.107 173 M CB -1.238 31.412 32.600 0.082 0.000 1.356 173 M HN 0.129 nan 8.290 nan 0.000 0.406 174 A N -0.312 122.446 122.820 -0.105 0.000 1.972 174 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 174 A C 2.356 179.876 177.584 -0.108 0.000 1.169 174 A CA 2.118 54.062 52.037 -0.154 0.000 0.635 174 A CB -1.028 17.889 19.000 -0.138 0.000 0.810 174 A HN 0.506 nan 8.150 nan 0.000 0.446 175 T N -0.537 114.005 114.554 -0.021 0.000 2.812 175 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 175 T C 2.061 176.748 174.700 -0.022 0.000 1.042 175 T CA 1.273 63.377 62.100 0.007 0.000 1.140 175 T CB -0.201 68.701 68.868 0.056 0.000 0.870 175 T HN 0.498 nan 8.240 nan 0.000 0.445 176 R N 1.070 121.562 120.500 -0.013 0.000 2.083 176 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 176 R C 2.843 179.100 176.300 -0.071 0.000 1.137 176 R CA 1.463 57.570 56.100 0.012 0.000 0.951 176 R CB -0.600 29.757 30.300 0.094 0.000 0.851 176 R HN 0.369 nan 8.270 nan 0.000 0.434 177 A N 1.189 123.824 122.820 -0.309 0.000 1.908 177 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 177 A C 2.351 179.764 177.584 -0.285 0.000 1.181 177 A CA 1.887 53.542 52.037 -0.638 0.000 0.627 177 A CB -0.649 17.592 19.000 -1.264 0.000 0.818 177 A HN 0.442 nan 8.150 nan 0.000 0.445 178 A N -1.268 121.444 122.820 -0.180 0.000 2.015 178 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 178 A C 1.843 179.399 177.584 -0.046 0.000 1.163 178 A CA 1.348 53.329 52.037 -0.093 0.000 0.646 178 A CB -0.335 18.633 19.000 -0.054 0.000 0.806 178 A HN 0.379 nan 8.150 nan 0.000 0.448 179 L N -0.119 121.085 121.223 -0.031 0.000 2.395 179 L HA 0.038 4.378 4.340 -0.000 0.000 0.218 179 L C 1.581 178.457 176.870 0.010 0.000 1.130 179 L CA 0.903 55.742 54.840 -0.001 0.000 0.826 179 L CB -0.991 41.076 42.059 0.014 0.000 0.941 179 L HN 0.461 nan 8.230 nan 0.000 0.451 180 Q N -1.076 118.729 119.800 0.009 0.000 0.000 180 Q HA 0.472 4.812 4.340 -0.000 0.000 0.000 180 Q C -0.247 175.774 176.000 0.035 0.000 0.000 180 Q CA 0.541 56.368 55.803 0.039 0.000 0.000 180 Q CB 1.027 29.802 28.738 0.063 0.000 0.000 180 Q HN 0.311 nan 8.270 nan 0.000 0.000 181 A N -1.483 nan 122.820 nan 0.000 0.000 181 A HA 0.816 5.135 4.320 -0.000 0.000 0.000 181 A C -1.304 nan 177.584 nan 0.000 0.000 181 A CA 0.100 52.137 52.037 0.000 0.000 0.000 181 A CB 0.639 nan 19.000 nan 0.000 0.000 181 A HN 0.851 nan 8.150 nan 0.000 0.000 182 R N -2.145 nan 120.500 nan 0.000 0.000 182 R HA 1.154 5.494 4.340 -0.000 0.000 0.000 182 R C -0.277 nan 176.300 nan 0.000 0.000 182 R CA 1.099 57.205 56.100 0.009 0.000 0.000 182 R CB -0.739 nan 30.300 nan 0.000 0.000 182 R HN 3.002 nan 8.270 nan 0.000 0.000 183 R N -1.531 nan 120.500 nan 0.000 0.000 183 R HA 0.903 5.243 4.340 -0.000 0.000 0.000 183 R C 0.318 nan 176.300 nan 0.000 0.000 183 R CA 0.284 56.398 56.100 0.024 0.000 0.000 183 R CB -0.141 nan 30.300 nan 0.000 0.000 183 R HN 2.746 nan 8.270 nan 0.000 0.000 184 G N -2.551 nan 108.800 nan 0.000 0.000 184 G HA2 0.929 4.888 3.960 -0.000 0.000 0.000 184 G HA3 0.929 4.888 3.960 -0.000 0.000 0.000 184 G C -0.750 nan 174.900 nan 0.000 0.000 184 G CA 0.801 45.919 45.100 0.031 0.000 0.000 184 G HN 2.081 nan 8.290 nan 0.000 0.000 185 K N -2.533 nan 120.400 nan 0.000 0.000 185 K HA 1.158 5.478 4.320 -0.000 0.000 0.000 185 K C -0.334 nan 176.600 nan 0.000 0.000 185 K CA 1.019 57.311 56.287 0.007 0.000 0.000 185 K CB 0.302 nan 32.500 nan 0.000 0.000 185 K HN 2.696 nan 8.250 nan 0.000 0.000 186 K N -1.796 nan 120.400 nan 0.000 0.000 186 K HA 1.064 5.384 4.320 -0.000 0.000 0.000 186 K C -0.181 nan 176.600 nan 0.000 0.000 186 K CA 1.118 57.409 56.287 0.008 0.000 0.000 186 K CB -0.179 nan 32.500 nan 0.000 0.000 186 K HN 2.516 nan 8.250 nan 0.000 0.000 187 K N -1.548 nan 120.400 nan 0.000 0.000 187 K HA 1.076 5.396 4.320 -0.000 0.000 0.000 187 K C 0.061 nan 176.600 nan 0.000 0.000 187 K CA 1.003 57.294 56.287 0.006 0.000 0.000 187 K CB -0.022 nan 32.500 nan 0.000 0.000 187 K HN 2.731 nan 8.250 nan 0.000 0.000 188 S N -2.041 nan 115.700 nan 0.000 0.000 188 S HA 0.940 5.410 4.470 -0.000 0.000 0.000 188 S C 0.278 nan 174.600 nan 0.000 0.000 188 S CA 0.372 58.570 58.200 -0.002 0.000 0.000 188 S CB 0.309 nan 63.200 nan 0.000 0.000 188 S HN 2.479 nan 8.310 nan 0.000 0.000 189 G N -1.889 nan 108.800 nan 0.000 0.000 189 G HA2 0.925 4.885 3.960 -0.000 0.000 0.000 189 G HA3 0.925 4.885 3.960 -0.000 0.000 0.000 189 G C -0.502 nan 174.900 nan 0.000 0.000 189 G CA 0.621 45.717 45.100 -0.006 0.000 0.000 189 G HN 2.742 nan 8.290 nan 0.000 0.000 190 C N 0.000 nan 119.300 nan 0.000 2.653 190 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 190 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 190 C CB 0.000 nan 27.740 nan 0.000 2.134 190 C HN 0.000 nan 8.230 nan 0.000 0.568