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 3lxr_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAIRKKLVIV GDGACGKTCL LIVFSKDQFP EVYVPTVFEN YVADIEVDGK DATA SEQUENCE QVELALWDTA GQEDYDRLRP LSYPDTDVIL MCFSIDSPDS LENIPEKWTP DATA SEQUENCE EVKHFCPNVP IILVGNKKDL RNDEHTRREL AKMKQEPVKP EEGRDMANRI DATA SEQUENCE GAFGYMECSA KTKDGVREVF EMATRAALQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 A N 1.053 123.881 122.820 0.014 0.000 2.609 3 A HA 0.406 4.711 4.320 -0.024 0.000 0.232 3 A C 0.283 177.880 177.584 0.021 0.000 1.041 3 A CA 0.706 52.753 52.037 0.017 0.000 0.753 3 A CB -0.286 18.724 19.000 0.016 0.000 0.966 3 A HN 0.953 nan 8.150 nan 0.000 0.510 4 I N 3.123 123.708 120.570 0.025 0.000 2.291 4 I HA 0.249 4.404 4.170 -0.024 0.000 0.290 4 I C 0.568 176.707 176.117 0.037 0.000 1.050 4 I CA 0.143 61.460 61.300 0.028 0.000 1.245 4 I CB 0.476 38.492 38.000 0.027 0.000 1.405 4 I HN 0.619 nan 8.210 nan 0.000 0.478 5 R N 5.934 126.457 120.500 0.038 0.000 2.445 5 R HA 0.584 4.910 4.340 -0.024 0.000 0.308 5 R C -0.823 175.509 176.300 0.054 0.000 0.961 5 R CA -0.977 55.156 56.100 0.054 0.000 0.862 5 R CB 1.928 32.261 30.300 0.055 0.000 1.144 5 R HN 0.343 nan 8.270 nan 0.000 0.447 6 K N 2.189 122.632 120.400 0.071 0.000 2.422 6 K HA 0.274 4.579 4.320 -0.024 0.000 0.251 6 K C -0.979 175.675 176.600 0.090 0.000 0.933 6 K CA -0.839 55.481 56.287 0.055 0.000 0.798 6 K CB 2.602 35.126 32.500 0.040 0.000 1.238 6 K HN 0.391 nan 8.250 nan 0.000 0.428 7 K N 3.202 123.625 120.400 0.038 0.000 2.253 7 K HA 0.346 4.652 4.320 -0.024 0.000 0.277 7 K C -0.861 175.726 176.600 -0.023 0.000 1.053 7 K CA -0.504 55.787 56.287 0.007 0.000 0.892 7 K CB 0.702 33.083 32.500 -0.199 0.000 1.102 7 K HN 0.560 nan 8.250 nan 0.000 0.469 8 L N 5.367 126.648 121.223 0.096 0.000 2.296 8 L HA 0.470 4.795 4.340 -0.024 0.000 0.286 8 L C -1.354 175.581 176.870 0.109 0.000 1.023 8 L CA -0.828 54.060 54.840 0.081 0.000 0.812 8 L CB 1.557 43.704 42.059 0.145 0.000 1.223 8 L HN 0.412 nan 8.230 nan 0.000 0.421 9 V N 6.408 126.342 119.914 0.034 0.000 2.495 9 V HA 0.423 4.528 4.120 -0.024 0.000 0.298 9 V C -0.174 175.949 176.094 0.048 0.000 1.031 9 V CA -0.528 61.818 62.300 0.077 0.000 0.871 9 V CB 1.858 33.710 31.823 0.049 0.000 0.988 9 V HN 0.660 nan 8.190 nan 0.000 0.432 10 I N 6.383 126.977 120.570 0.040 0.000 2.354 10 I HA 0.736 4.891 4.170 -0.024 0.000 0.292 10 I C -0.498 175.560 176.117 -0.097 0.000 0.989 10 I CA -0.433 60.839 61.300 -0.046 0.000 1.188 10 I CB 1.406 39.369 38.000 -0.061 0.000 1.342 10 I HN 0.591 nan 8.210 nan 0.000 0.457 11 V N 4.320 124.122 119.914 -0.186 0.000 3.040 11 V HA 1.118 5.224 4.120 -0.024 0.000 0.312 11 V C -0.299 175.375 176.094 -0.700 0.000 1.115 11 V CA 0.115 62.163 62.300 -0.420 0.000 0.998 11 V CB 1.187 32.827 31.823 -0.306 0.000 1.042 11 V HN 1.117 nan 8.190 nan 0.000 0.433 12 G N 1.330 109.350 108.800 -1.302 0.000 2.361 12 G HA2 0.300 4.245 3.960 -0.024 0.000 0.305 12 G HA3 0.300 4.245 3.960 -0.024 0.000 0.305 12 G C -1.687 172.905 174.900 -0.514 0.000 1.367 12 G CA -0.585 43.824 45.100 -1.152 0.000 0.951 12 G HN 0.924 nan 8.290 nan 0.000 0.615 13 D N -0.158 120.271 120.400 0.049 0.000 2.378 13 D HA 0.460 5.085 4.640 -0.024 0.000 0.238 13 D C 1.293 177.679 176.300 0.144 0.000 1.180 13 D CA 1.166 55.353 54.000 0.310 0.000 0.895 13 D CB 0.646 41.637 40.800 0.318 0.000 1.192 13 D HN 0.759 nan 8.370 nan 0.000 0.438 14 G N -0.558 108.346 108.800 0.173 0.000 2.432 14 G HA2 0.365 4.310 3.960 -0.024 0.000 0.239 14 G HA3 0.365 4.310 3.960 -0.024 0.000 0.239 14 G C 0.670 175.623 174.900 0.089 0.000 1.291 14 G CA 0.177 45.345 45.100 0.114 0.000 0.863 14 G HN 0.856 nan 8.290 nan 0.000 0.560 15 A N 0.259 123.117 122.820 0.063 0.000 2.899 15 A HA -0.224 4.081 4.320 -0.024 0.000 0.257 15 A C 1.633 179.247 177.584 0.050 0.000 1.335 15 A CA 1.179 53.249 52.037 0.055 0.000 0.924 15 A CB -1.972 17.066 19.000 0.064 0.000 1.105 15 A HN 1.094 nan 8.150 nan 0.000 0.765 16 C N -0.736 118.586 119.300 0.038 0.000 2.613 16 C HA 0.490 4.936 4.460 -0.024 0.000 0.273 16 C C 2.108 177.092 174.990 -0.011 0.000 1.304 16 C CA 0.816 59.849 59.018 0.024 0.000 1.702 16 C CB -1.246 26.511 27.740 0.029 0.000 1.792 16 C HN 2.298 nan 8.230 nan 0.000 0.588 17 G N 0.956 109.754 108.800 -0.003 0.000 2.138 17 G HA2 -0.202 3.743 3.960 -0.024 0.000 0.193 17 G HA3 -0.202 3.743 3.960 -0.024 0.000 0.193 17 G C 0.830 175.710 174.900 -0.033 0.000 0.998 17 G CA 0.277 45.377 45.100 0.000 0.000 0.668 17 G HN 0.520 nan 8.290 nan 0.000 0.516 18 K N -0.334 120.031 120.400 -0.059 0.000 2.002 18 K HA -0.046 4.259 4.320 -0.024 0.000 0.209 18 K C 2.530 179.055 176.600 -0.126 0.000 1.048 18 K CA 1.845 58.075 56.287 -0.095 0.000 0.930 18 K CB -0.357 32.078 32.500 -0.108 0.000 0.714 18 K HN 0.289 nan 8.250 nan 0.000 0.438 19 T N 1.075 115.561 114.554 -0.114 0.000 2.777 19 T HA -0.141 4.195 4.350 -0.024 0.000 0.266 19 T C 2.193 176.793 174.700 -0.166 0.000 1.040 19 T CA 1.111 63.112 62.100 -0.166 0.000 1.141 19 T CB -0.393 68.436 68.868 -0.064 0.000 0.868 19 T HN 0.286 nan 8.240 nan 0.000 0.444 20 C N 0.954 120.203 119.300 -0.085 0.000 2.425 20 C HA 0.036 4.481 4.460 -0.024 0.000 0.277 20 C C 2.616 177.607 174.990 0.001 0.000 1.280 20 C CA 0.185 59.174 59.018 -0.049 0.000 1.744 20 C CB -1.294 26.492 27.740 0.076 0.000 1.989 20 C HN 0.471 nan 8.230 nan 0.000 0.491 21 L N 0.579 121.804 121.223 0.004 0.000 2.046 21 L HA -0.081 4.244 4.340 -0.024 0.000 0.208 21 L C 2.276 179.162 176.870 0.027 0.000 1.077 21 L CA 1.859 56.736 54.840 0.061 0.000 0.747 21 L CB -0.684 41.412 42.059 0.062 0.000 0.896 21 L HN 0.305 nan 8.230 nan 0.000 0.432 22 L N -1.233 119.896 121.223 -0.157 0.000 2.093 22 L HA -0.208 4.117 4.340 -0.024 0.000 0.208 22 L C 2.516 179.209 176.870 -0.294 0.000 1.085 22 L CA 1.244 55.869 54.840 -0.358 0.000 0.755 22 L CB -0.471 40.936 42.059 -1.085 0.000 0.904 22 L HN 0.277 nan 8.230 nan 0.000 0.435 23 I N -0.740 119.710 120.570 -0.200 0.000 2.179 23 I HA -0.266 3.889 4.170 -0.024 0.000 0.242 23 I C 2.464 178.532 176.117 -0.082 0.000 1.088 23 I CA 1.121 62.403 61.300 -0.032 0.000 1.357 23 I CB -0.238 37.731 38.000 -0.052 0.000 1.051 23 I HN 0.006 nan 8.210 nan 0.000 0.409 24 V N 0.590 120.487 119.914 -0.029 0.000 2.407 24 V HA -0.301 3.804 4.120 -0.024 0.000 0.248 24 V C 2.250 178.317 176.094 -0.044 0.000 1.055 24 V CA 1.906 64.215 62.300 0.014 0.000 1.049 24 V CB -0.708 31.188 31.823 0.122 0.000 0.662 24 V HN 0.385 nan 8.190 nan 0.000 0.455 25 F N 2.082 121.875 119.950 -0.262 0.000 2.146 25 F HA -0.184 4.330 4.527 -0.022 0.000 0.298 25 F C 2.667 178.243 175.800 -0.373 0.000 1.096 25 F CA 1.802 59.538 58.000 -0.440 0.000 1.275 25 F CB -0.488 37.845 39.000 -1.112 0.000 1.008 25 F HN 0.248 nan 8.300 nan 0.000 0.480 26 S N -0.546 114.822 115.700 -0.553 0.000 2.395 26 S HA -0.069 4.387 4.470 -0.024 0.000 0.225 26 S C 1.726 176.003 174.600 -0.539 0.000 1.027 26 S CA 0.922 58.654 58.200 -0.779 0.000 0.965 26 S CB -0.421 62.084 63.200 -1.159 0.000 0.812 26 S HN 0.500 nan 8.310 nan 0.000 0.482 27 K N 0.303 120.501 120.400 -0.335 0.000 2.360 27 K HA 0.164 4.470 4.320 -0.024 0.000 0.196 27 K C -0.156 176.362 176.600 -0.137 0.000 1.049 27 K CA 0.541 56.709 56.287 -0.198 0.000 1.049 27 K CB 0.159 32.570 32.500 -0.148 0.000 0.881 27 K HN 0.254 nan 8.250 nan 0.000 0.542 28 D N 2.317 122.628 120.400 -0.147 0.000 2.751 28 D HA -0.213 4.412 4.640 -0.024 0.000 0.233 28 D C -0.813 175.469 176.300 -0.030 0.000 1.149 28 D CA 1.154 55.105 54.000 -0.082 0.000 0.682 28 D CB -0.790 39.960 40.800 -0.083 0.000 1.068 28 D HN 0.357 nan 8.370 nan 0.000 0.429 29 Q N 0.104 119.894 119.800 -0.018 0.000 2.296 29 Q HA 0.316 4.642 4.340 -0.024 0.000 0.254 29 Q C -1.274 174.753 176.000 0.044 0.000 0.936 29 Q CA -0.886 54.927 55.803 0.016 0.000 0.834 29 Q CB 0.563 29.293 28.738 -0.014 0.000 1.340 29 Q HN 0.141 nan 8.270 nan 0.000 0.428 30 F N 6.381 126.304 119.950 -0.045 0.000 2.538 30 F HA 0.352 4.865 4.527 -0.024 0.000 0.371 30 F C -1.828 173.939 175.800 -0.055 0.000 1.087 30 F CA -1.708 56.264 58.000 -0.047 0.000 1.250 30 F CB 0.873 39.852 39.000 -0.034 0.000 1.110 30 F HN 0.387 nan 8.300 nan 0.000 0.570 31 P HA 0.046 nan 4.420 nan 0.000 0.268 31 P C -0.306 176.666 177.300 -0.547 0.000 1.485 31 P CA 0.071 62.826 63.100 -0.575 0.000 1.102 31 P CB 0.154 31.482 31.700 -0.620 0.000 1.501 32 E N 1.304 121.397 120.200 -0.179 0.000 2.072 32 E HA -0.095 4.240 4.350 -0.024 0.000 0.190 32 E C 1.226 177.830 176.600 0.007 0.000 0.982 32 E CA 0.665 57.076 56.400 0.018 0.000 0.803 32 E CB -0.663 29.088 29.700 0.086 0.000 0.755 32 E HN 0.115 nan 8.360 nan 0.000 0.453 33 V N 0.163 120.083 119.914 0.010 0.000 2.256 33 V HA -0.076 4.029 4.120 -0.024 0.000 0.240 33 V C 0.791 176.957 176.094 0.121 0.000 1.036 33 V CA 1.552 63.897 62.300 0.075 0.000 1.008 33 V CB -0.547 31.345 31.823 0.116 0.000 0.648 33 V HN 0.461 nan 8.190 nan 0.000 0.453 34 Y N -2.047 118.215 120.300 -0.063 0.000 2.492 34 Y HA 0.758 5.294 4.550 -0.024 0.000 0.346 34 Y C -1.087 174.754 175.900 -0.098 0.000 0.997 34 Y CA -1.701 56.362 58.100 -0.062 0.000 1.025 34 Y CB 1.456 39.890 38.460 -0.043 0.000 1.263 34 Y HN -0.205 nan 8.280 nan 0.000 0.454 35 V N 6.003 125.730 119.914 -0.311 0.000 2.348 35 V HA 0.390 4.495 4.120 -0.024 0.000 0.270 35 V C -2.167 173.708 176.094 -0.365 0.000 1.037 35 V CA -2.014 60.038 62.300 -0.414 0.000 0.872 35 V CB 0.900 32.591 31.823 -0.220 0.000 1.002 35 V HN 0.692 nan 8.190 nan 0.000 0.464 36 P HA 0.112 nan 4.420 nan 0.000 0.266 36 P C 0.843 178.128 177.300 -0.025 0.000 1.195 36 P CA 0.275 63.278 63.100 -0.162 0.000 0.768 36 P CB 0.637 32.252 31.700 -0.142 0.000 0.838 37 T N 0.366 114.953 114.554 0.055 0.000 2.976 37 T HA 0.049 4.384 4.350 -0.024 0.000 0.257 37 T C 0.657 175.394 174.700 0.061 0.000 1.051 37 T CA 0.774 62.905 62.100 0.052 0.000 1.141 37 T CB 0.142 69.047 68.868 0.061 0.000 0.881 37 T HN 0.142 nan 8.240 nan 0.000 0.461 38 V N 2.669 122.621 119.914 0.064 0.000 2.328 38 V HA 0.424 4.529 4.120 -0.024 0.000 0.278 38 V C -0.845 175.297 176.094 0.080 0.000 1.021 38 V CA -1.120 61.218 62.300 0.063 0.000 0.838 38 V CB 0.663 32.501 31.823 0.024 0.000 0.999 38 V HN 0.322 nan 8.190 nan 0.000 0.447 39 F N 4.744 124.672 119.950 -0.038 0.000 2.411 39 F HA 0.469 4.982 4.527 -0.023 0.000 0.355 39 F C 0.723 176.493 175.800 -0.050 0.000 1.117 39 F CA -0.335 57.637 58.000 -0.047 0.000 1.139 39 F CB 0.733 39.707 39.000 -0.042 0.000 1.120 39 F HN 0.465 nan 8.300 nan 0.000 0.493 40 E N 4.933 124.793 120.200 -0.567 0.000 2.331 40 E HA -0.003 4.332 4.350 -0.024 0.000 0.272 40 E C -0.060 176.259 176.600 -0.467 0.000 1.036 40 E CA -0.373 55.788 56.400 -0.398 0.000 0.864 40 E CB 0.582 30.093 29.700 -0.315 0.000 1.035 40 E HN 0.680 nan 8.360 nan 0.000 0.408 41 N N 2.307 120.839 118.700 -0.279 0.000 2.293 41 N HA -0.147 4.578 4.740 -0.024 0.000 0.253 41 N C -1.155 174.281 175.510 -0.124 0.000 1.248 41 N CA 0.708 53.617 53.050 -0.235 0.000 0.845 41 N CB 0.271 38.471 38.487 -0.479 0.000 1.073 41 N HN 0.404 nan 8.380 nan 0.000 0.464 42 Y N 2.766 123.009 120.300 -0.096 0.000 2.433 42 Y HA 0.349 4.885 4.550 -0.025 0.000 0.337 42 Y C -1.174 174.757 175.900 0.052 0.000 1.026 42 Y CA -0.815 57.249 58.100 -0.060 0.000 1.037 42 Y CB 1.207 39.663 38.460 -0.006 0.000 1.245 42 Y HN 0.189 nan 8.280 nan 0.000 0.443 43 V N 6.103 125.821 119.914 -0.325 0.000 2.370 43 V HA 0.720 4.825 4.120 -0.024 0.000 0.279 43 V C 0.056 176.003 176.094 -0.244 0.000 1.029 43 V CA -0.379 61.842 62.300 -0.133 0.000 0.870 43 V CB 0.860 32.613 31.823 -0.117 0.000 0.984 43 V HN 0.890 nan 8.190 nan 0.000 0.451 44 A N 4.110 127.016 122.820 0.142 0.000 2.301 44 A HA 0.557 4.863 4.320 -0.024 0.000 0.312 44 A C -0.204 177.441 177.584 0.102 0.000 1.182 44 A CA -0.647 51.489 52.037 0.165 0.000 0.826 44 A CB 0.340 19.508 19.000 0.280 0.000 1.134 44 A HN 0.774 nan 8.150 nan 0.000 0.501 45 D N 1.713 122.138 120.400 0.041 0.000 2.295 45 D HA 0.405 5.031 4.640 -0.024 0.000 0.248 45 D C -0.746 175.601 176.300 0.079 0.000 1.154 45 D CA 0.621 54.649 54.000 0.047 0.000 0.857 45 D CB 1.614 42.420 40.800 0.010 0.000 1.117 45 D HN 0.507 nan 8.370 nan 0.000 0.468 46 I N 0.844 121.483 120.570 0.115 0.000 2.730 46 I HA 0.227 4.383 4.170 -0.024 0.000 0.298 46 I C -1.146 175.033 176.117 0.104 0.000 1.089 46 I CA -0.660 60.727 61.300 0.144 0.000 1.041 46 I CB 2.589 40.743 38.000 0.257 0.000 1.235 46 I HN 0.100 nan 8.210 nan 0.000 0.423 47 E N 6.702 126.957 120.200 0.092 0.000 2.199 47 E HA 0.509 4.844 4.350 -0.024 0.000 0.265 47 E C -2.127 174.516 176.600 0.071 0.000 0.882 47 E CA -0.519 55.922 56.400 0.069 0.000 0.759 47 E CB 2.250 31.981 29.700 0.051 0.000 1.148 47 E HN 0.446 nan 8.360 nan 0.000 0.412 48 V N 4.272 124.222 119.914 0.061 0.000 2.686 48 V HA 0.176 4.282 4.120 -0.024 0.000 0.306 48 V C -0.648 175.473 176.094 0.045 0.000 1.065 48 V CA -0.649 61.685 62.300 0.056 0.000 0.894 48 V CB 1.837 33.694 31.823 0.056 0.000 1.004 48 V HN 0.842 nan 8.190 nan 0.000 0.424 49 D N 3.985 124.410 120.400 0.042 0.000 2.811 49 D HA -0.194 4.432 4.640 -0.024 0.000 0.231 49 D C 1.288 177.608 176.300 0.032 0.000 1.157 49 D CA 1.906 55.928 54.000 0.037 0.000 0.716 49 D CB -1.153 39.670 40.800 0.039 0.000 1.077 49 D HN 1.511 nan 8.370 nan 0.000 0.428 50 G N -1.318 107.502 108.800 0.032 0.000 2.179 50 G HA2 -0.347 3.599 3.960 -0.024 0.000 0.260 50 G HA3 -0.347 3.599 3.960 -0.024 0.000 0.260 50 G C 0.184 175.101 174.900 0.028 0.000 0.977 50 G CA 0.563 45.680 45.100 0.028 0.000 0.641 50 G HN 0.345 nan 8.290 nan 0.000 0.533 51 K N 1.073 121.492 120.400 0.031 0.000 2.213 51 K HA 0.394 4.699 4.320 -0.024 0.000 0.270 51 K C 0.169 176.791 176.600 0.036 0.000 1.002 51 K CA -0.422 55.883 56.287 0.031 0.000 0.868 51 K CB 1.358 33.876 32.500 0.029 0.000 1.093 51 K HN 0.338 nan 8.250 nan 0.000 0.454 52 Q N 2.147 121.966 119.800 0.033 0.000 2.314 52 Q HA 0.268 4.593 4.340 -0.024 0.000 0.257 52 Q C -0.332 175.693 176.000 0.041 0.000 0.975 52 Q CA -0.410 55.415 55.803 0.037 0.000 0.933 52 Q CB 1.388 30.143 28.738 0.028 0.000 1.195 52 Q HN 0.225 nan 8.270 nan 0.000 0.426 53 V N 2.793 122.740 119.914 0.055 0.000 2.555 53 V HA 0.230 4.335 4.120 -0.024 0.000 0.302 53 V C -0.158 175.980 176.094 0.074 0.000 1.038 53 V CA -0.762 61.575 62.300 0.062 0.000 0.887 53 V CB 2.124 33.989 31.823 0.072 0.000 0.991 53 V HN 0.683 nan 8.190 nan 0.000 0.434 54 E N 3.542 123.782 120.200 0.068 0.000 2.046 54 E HA 0.319 4.654 4.350 -0.024 0.000 0.279 54 E C -1.067 175.600 176.600 0.111 0.000 0.989 54 E CA -0.635 55.808 56.400 0.073 0.000 0.798 54 E CB 1.582 31.311 29.700 0.048 0.000 1.086 54 E HN 0.359 nan 8.360 nan 0.000 0.399 55 L N 3.408 124.727 121.223 0.159 0.000 2.259 55 L HA 0.357 4.683 4.340 -0.024 0.000 0.288 55 L C -0.457 176.572 176.870 0.265 0.000 1.051 55 L CA -0.360 54.608 54.840 0.213 0.000 0.824 55 L CB 0.661 42.885 42.059 0.276 0.000 1.206 55 L HN 0.471 nan 8.230 nan 0.000 0.429 56 A N 6.490 129.477 122.820 0.278 0.000 2.362 56 A HA 0.572 4.877 4.320 -0.024 0.000 0.276 56 A C -0.561 177.322 177.584 0.498 0.000 1.153 56 A CA -0.390 51.862 52.037 0.359 0.000 0.813 56 A CB -0.043 19.237 19.000 0.467 0.000 1.081 56 A HN 0.723 nan 8.150 nan 0.000 0.507 57 L N 2.414 123.918 121.223 0.469 0.000 2.265 57 L HA 0.392 4.717 4.340 -0.024 0.000 0.289 57 L C -1.227 175.927 176.870 0.474 0.000 1.033 57 L CA -0.278 54.860 54.840 0.496 0.000 0.814 57 L CB 0.961 43.314 42.059 0.489 0.000 1.203 57 L HN 0.752 nan 8.230 nan 0.000 0.423 58 W N 2.403 123.808 121.300 0.176 0.000 2.411 58 W HA 0.333 4.979 4.660 -0.024 0.000 0.317 58 W C 0.072 176.638 176.519 0.078 0.000 1.030 58 W CA -0.484 56.945 57.345 0.139 0.000 1.239 58 W CB 1.231 30.739 29.460 0.080 0.000 1.304 58 W HN 0.320 nan 8.180 nan 0.000 0.437 59 D N 0.801 121.361 120.400 0.267 0.000 2.283 59 D HA 0.267 4.892 4.640 -0.024 0.000 0.248 59 D C 1.005 177.376 176.300 0.118 0.000 1.072 59 D CA 0.039 54.111 54.000 0.120 0.000 0.929 59 D CB 1.561 42.423 40.800 0.104 0.000 1.182 59 D HN 0.399 nan 8.370 nan 0.000 0.433 60 T N -0.686 113.896 114.554 0.046 0.000 3.084 60 T HA 0.489 4.825 4.350 -0.024 0.000 0.270 60 T C 0.682 175.403 174.700 0.035 0.000 1.008 60 T CA -0.266 61.851 62.100 0.030 0.000 0.900 60 T CB 0.072 68.928 68.868 -0.019 0.000 1.084 60 T HN 0.416 nan 8.240 nan 0.000 0.538 61 A N 0.660 123.498 122.820 0.031 0.000 2.531 61 A HA 0.524 4.830 4.320 -0.024 0.000 0.236 61 A C 1.747 179.375 177.584 0.073 0.000 1.062 61 A CA 0.528 52.591 52.037 0.044 0.000 0.760 61 A CB -0.998 18.023 19.000 0.034 0.000 0.995 61 A HN 1.560 nan 8.150 nan 0.000 0.501 62 G N 0.805 109.668 108.800 0.105 0.000 2.195 62 G HA2 -0.257 3.688 3.960 -0.024 0.000 0.246 62 G HA3 -0.257 3.688 3.960 -0.024 0.000 0.246 62 G C 0.597 175.624 174.900 0.212 0.000 0.984 62 G CA 0.675 45.856 45.100 0.134 0.000 0.633 62 G HN 0.805 nan 8.290 nan 0.000 0.525 63 Q N -0.278 119.646 119.800 0.207 0.000 2.220 63 Q HA 0.248 4.573 4.340 -0.024 0.000 0.205 63 Q C 1.665 177.875 176.000 0.350 0.000 0.865 63 Q CA 0.340 56.321 55.803 0.296 0.000 0.960 63 Q CB 0.258 29.098 28.738 0.171 0.000 1.097 63 Q HN 0.623 nan 8.270 nan 0.000 0.493 64 E N 0.797 121.190 120.200 0.323 0.000 2.204 64 E HA -0.142 4.193 4.350 -0.024 0.000 0.194 64 E C 0.519 177.234 176.600 0.192 0.000 0.989 64 E CA 0.947 57.567 56.400 0.367 0.000 0.824 64 E CB 0.190 30.112 29.700 0.369 0.000 0.756 64 E HN 0.217 nan 8.360 nan 0.000 0.477 65 D N -0.871 119.580 120.400 0.086 0.000 2.388 65 D HA 0.031 4.657 4.640 -0.024 0.000 0.221 65 D C -0.652 175.420 176.300 -0.380 0.000 1.133 65 D CA 0.093 53.996 54.000 -0.162 0.000 0.831 65 D CB 0.234 40.872 40.800 -0.270 0.000 0.962 65 D HN 0.225 nan 8.370 nan 0.000 0.502 66 Y N 0.988 121.329 120.300 0.068 0.000 2.837 66 Y HA 0.171 4.706 4.550 -0.025 0.000 0.356 66 Y C 0.885 176.816 175.900 0.051 0.000 1.035 66 Y CA -0.843 57.288 58.100 0.050 0.000 1.165 66 Y CB 0.911 39.398 38.460 0.045 0.000 1.147 66 Y HN -0.272 nan 8.280 nan 0.000 0.628 67 D N 0.322 120.785 120.400 0.105 0.000 2.218 67 D HA -0.127 4.498 4.640 -0.024 0.000 0.204 67 D C 1.805 178.170 176.300 0.109 0.000 0.976 67 D CA 1.211 55.269 54.000 0.097 0.000 0.853 67 D CB 0.206 41.037 40.800 0.051 0.000 0.939 67 D HN 0.492 nan 8.370 nan 0.000 0.481 68 R N -0.285 120.285 120.500 0.116 0.000 2.153 68 R HA 0.112 4.437 4.340 -0.024 0.000 0.218 68 R C 2.144 178.484 176.300 0.067 0.000 1.072 68 R CA 0.410 56.566 56.100 0.094 0.000 0.990 68 R CB 0.092 30.448 30.300 0.093 0.000 0.889 68 R HN 0.232 nan 8.270 nan 0.000 0.452 69 L N -0.538 120.737 121.223 0.086 0.000 2.253 69 L HA 0.054 4.379 4.340 -0.024 0.000 0.205 69 L C 2.232 179.079 176.870 -0.039 0.000 1.078 69 L CA 0.515 55.370 54.840 0.026 0.000 0.805 69 L CB -0.297 41.776 42.059 0.023 0.000 0.963 69 L HN 0.042 nan 8.230 nan 0.000 0.459 70 R N 0.537 121.026 120.500 -0.019 0.000 2.133 70 R HA -0.184 4.142 4.340 -0.024 0.000 0.247 70 R C -0.438 175.623 176.300 -0.398 0.000 1.151 70 R CA 1.546 57.558 56.100 -0.147 0.000 0.971 70 R CB -1.619 28.711 30.300 0.050 0.000 0.866 70 R HN 0.332 nan 8.270 nan 0.000 0.447 71 P HA -0.121 nan 4.420 nan 0.000 0.219 71 P C 0.933 178.023 177.300 -0.350 0.000 1.146 71 P CA 1.158 63.890 63.100 -0.613 0.000 0.808 71 P CB -0.006 31.274 31.700 -0.699 0.000 0.779 72 L N -0.950 120.140 121.223 -0.222 0.000 2.478 72 L HA -0.044 4.281 4.340 -0.024 0.000 0.223 72 L C 2.183 178.984 176.870 -0.115 0.000 1.140 72 L CA 1.160 55.932 54.840 -0.114 0.000 0.842 72 L CB -0.827 41.202 42.059 -0.049 0.000 0.953 72 L HN 0.096 nan 8.230 nan 0.000 0.452 73 S N -1.637 113.905 115.700 -0.264 0.000 2.496 73 S HA -0.073 4.382 4.470 -0.024 0.000 0.224 73 S C 1.632 176.024 174.600 -0.347 0.000 0.996 73 S CA 0.306 58.345 58.200 -0.268 0.000 0.927 73 S CB -0.268 62.715 63.200 -0.362 0.000 0.774 73 S HN 0.368 nan 8.310 nan 0.000 0.524 74 Y N 1.873 122.089 120.300 -0.140 0.000 2.503 74 Y HA 0.376 4.913 4.550 -0.023 0.000 0.278 74 Y C -1.999 173.815 175.900 -0.145 0.000 1.111 74 Y CA -2.006 56.013 58.100 -0.136 0.000 1.270 74 Y CB -1.737 36.687 38.460 -0.060 0.000 1.063 74 Y HN 0.221 nan 8.280 nan 0.000 0.548 75 P HA -0.051 nan 4.420 nan 0.000 0.261 75 P C -0.036 177.204 177.300 -0.100 0.000 1.173 75 P CA 1.151 64.239 63.100 -0.020 0.000 0.760 75 P CB 0.236 31.926 31.700 -0.016 0.000 0.783 76 D N -0.711 119.651 120.400 -0.063 0.000 2.981 76 D HA -0.122 4.503 4.640 -0.024 0.000 0.223 76 D C -0.473 175.749 176.300 -0.130 0.000 1.151 76 D CA 1.037 54.989 54.000 -0.081 0.000 0.827 76 D CB -1.865 38.895 40.800 -0.068 0.000 1.101 76 D HN 0.344 nan 8.370 nan 0.000 0.426 77 T N 0.709 115.188 114.554 -0.125 0.000 2.884 77 T HA 0.120 4.455 4.350 -0.024 0.000 0.298 77 T C 1.199 175.847 174.700 -0.087 0.000 0.998 77 T CA -0.169 61.846 62.100 -0.140 0.000 1.124 77 T CB 1.368 70.188 68.868 -0.080 0.000 0.931 77 T HN -0.025 nan 8.240 nan 0.000 0.531 78 D N 1.062 121.411 120.400 -0.085 0.000 2.380 78 D HA 0.174 4.799 4.640 -0.024 0.000 0.212 78 D C 0.341 176.593 176.300 -0.080 0.000 1.021 78 D CA 0.485 54.446 54.000 -0.066 0.000 0.884 78 D CB 0.786 41.556 40.800 -0.049 0.000 1.001 78 D HN 0.288 nan 8.370 nan 0.000 0.506 79 V N 1.145 121.011 119.914 -0.080 0.000 2.969 79 V HA 0.304 4.409 4.120 -0.024 0.000 0.304 79 V C -1.913 174.137 176.094 -0.074 0.000 1.192 79 V CA -0.793 61.446 62.300 -0.102 0.000 0.962 79 V CB 2.709 34.443 31.823 -0.148 0.000 1.045 79 V HN -0.174 nan 8.190 nan 0.000 0.428 80 I N 6.284 126.813 120.570 -0.068 0.000 2.404 80 I HA 0.454 4.609 4.170 -0.024 0.000 0.293 80 I C -0.409 175.662 176.117 -0.077 0.000 0.992 80 I CA -0.527 60.750 61.300 -0.040 0.000 1.149 80 I CB 1.769 39.767 38.000 -0.005 0.000 1.315 80 I HN 0.490 nan 8.210 nan 0.000 0.446 81 L N 6.650 127.812 121.223 -0.101 0.000 2.265 81 L HA 0.471 4.797 4.340 -0.024 0.000 0.289 81 L C -0.090 176.714 176.870 -0.111 0.000 1.033 81 L CA -0.212 54.536 54.840 -0.153 0.000 0.814 81 L CB 1.395 43.309 42.059 -0.242 0.000 1.203 81 L HN 0.506 nan 8.230 nan 0.000 0.423 82 M N 4.103 123.663 119.600 -0.066 0.000 2.066 82 M HA 0.390 4.855 4.480 -0.024 0.000 0.340 82 M C -1.214 175.073 176.300 -0.020 0.000 1.053 82 M CA -0.213 55.064 55.300 -0.039 0.000 0.983 82 M CB 0.947 33.581 32.600 0.057 0.000 1.520 82 M HN 0.611 nan 8.290 nan 0.000 0.428 83 C N 5.348 124.588 119.300 -0.099 0.000 2.454 83 C HA 0.819 5.264 4.460 -0.024 0.000 0.336 83 C C -0.364 174.655 174.990 0.048 0.000 1.189 83 C CA -0.619 58.341 59.018 -0.096 0.000 1.877 83 C CB 0.896 28.534 27.740 -0.170 0.000 2.348 83 C HN 0.891 nan 8.230 nan 0.000 0.508 84 F N -0.128 119.820 119.950 -0.002 0.000 2.675 84 F HA 0.797 5.309 4.527 -0.025 0.000 0.324 84 F C -0.306 175.512 175.800 0.030 0.000 1.106 84 F CA -0.811 57.209 58.000 0.034 0.000 0.970 84 F CB 1.035 40.081 39.000 0.077 0.000 1.385 84 F HN 0.414 nan 8.300 nan 0.000 0.489 85 S N 0.676 116.451 115.700 0.125 0.000 2.475 85 S HA 0.477 4.932 4.470 -0.024 0.000 0.298 85 S C 0.729 175.427 174.600 0.164 0.000 1.119 85 S CA -0.744 57.460 58.200 0.006 0.000 1.085 85 S CB 0.730 63.962 63.200 0.053 0.000 1.028 85 S HN 0.718 nan 8.310 nan 0.000 0.489 86 I N 2.598 123.196 120.570 0.046 0.000 2.567 86 I HA -0.112 4.044 4.170 -0.024 0.000 0.257 86 I C 1.672 177.873 176.117 0.141 0.000 1.184 86 I CA 1.087 62.492 61.300 0.174 0.000 1.451 86 I CB -0.116 37.935 38.000 0.085 0.000 1.089 86 I HN 0.719 nan 8.210 nan 0.000 0.441 87 D N -0.497 119.959 120.400 0.094 0.000 2.319 87 D HA -0.038 4.587 4.640 -0.024 0.000 0.230 87 D C 0.569 176.920 176.300 0.084 0.000 1.094 87 D CA 0.204 54.249 54.000 0.074 0.000 0.856 87 D CB 0.210 41.040 40.800 0.050 0.000 0.915 87 D HN 0.063 nan 8.370 nan 0.000 0.517 88 S N 0.681 116.457 115.700 0.126 0.000 2.389 88 S HA 0.357 4.813 4.470 -0.024 0.000 0.201 88 S C -2.150 172.530 174.600 0.133 0.000 1.422 88 S CA -1.161 57.111 58.200 0.120 0.000 1.216 88 S CB 1.422 64.698 63.200 0.127 0.000 1.130 88 S HN -0.209 nan 8.310 nan 0.000 0.465 89 P HA -0.060 nan 4.420 nan 0.000 0.219 89 P C 0.726 178.048 177.300 0.036 0.000 1.146 89 P CA 1.044 64.171 63.100 0.045 0.000 0.808 89 P CB 0.139 31.852 31.700 0.021 0.000 0.779 90 D N -0.464 119.968 120.400 0.053 0.000 2.178 90 D HA -0.122 4.504 4.640 -0.024 0.000 0.201 90 D C 2.095 178.448 176.300 0.088 0.000 0.980 90 D CA 1.674 55.707 54.000 0.054 0.000 0.842 90 D CB -0.646 40.187 40.800 0.055 0.000 0.948 90 D HN 0.259 nan 8.370 nan 0.000 0.472 91 S N 0.127 115.908 115.700 0.135 0.000 2.423 91 S HA -0.106 4.350 4.470 -0.024 0.000 0.231 91 S C 1.928 176.647 174.600 0.197 0.000 1.014 91 S CA 0.312 58.636 58.200 0.206 0.000 0.965 91 S CB -0.363 62.985 63.200 0.247 0.000 0.785 91 S HN 0.180 nan 8.310 nan 0.000 0.495 92 L N 1.913 123.174 121.223 0.062 0.000 2.093 92 L HA 0.121 4.446 4.340 -0.024 0.000 0.208 92 L C 2.347 179.162 176.870 -0.093 0.000 1.085 92 L CA 1.746 56.459 54.840 -0.211 0.000 0.755 92 L CB -0.856 40.922 42.059 -0.467 0.000 0.904 92 L HN 0.292 nan 8.230 nan 0.000 0.435 93 E N -0.530 119.652 120.200 -0.029 0.000 2.153 93 E HA -0.203 4.132 4.350 -0.024 0.000 0.194 93 E C 1.483 178.093 176.600 0.016 0.000 0.988 93 E CA 1.047 57.437 56.400 -0.017 0.000 0.811 93 E CB -0.130 29.565 29.700 -0.007 0.000 0.746 93 E HN 0.518 nan 8.360 nan 0.000 0.466 94 N N 0.534 119.281 118.700 0.077 0.000 2.515 94 N HA -0.051 4.675 4.740 -0.024 0.000 0.185 94 N C 1.519 177.134 175.510 0.176 0.000 1.109 94 N CA 0.339 53.442 53.050 0.088 0.000 0.903 94 N CB 0.147 38.728 38.487 0.158 0.000 0.969 94 N HN 0.167 nan 8.380 nan 0.000 0.450 95 I N 1.938 122.635 120.570 0.213 0.000 2.142 95 I HA -0.169 3.986 4.170 -0.024 0.000 0.240 95 I C -0.618 175.583 176.117 0.139 0.000 1.078 95 I CA 1.573 63.020 61.300 0.245 0.000 1.343 95 I CB -2.172 35.915 38.000 0.145 0.000 1.046 95 I HN 0.064 nan 8.210 nan 0.000 0.405 96 P HA -0.060 nan 4.420 nan 0.000 0.226 96 P C 1.340 178.637 177.300 -0.004 0.000 1.161 96 P CA 1.124 64.236 63.100 0.021 0.000 0.804 96 P CB 0.075 31.770 31.700 -0.008 0.000 0.829 97 E N 0.145 120.330 120.200 -0.025 0.000 2.158 97 E HA -0.087 4.249 4.350 -0.024 0.000 0.191 97 E C 1.883 178.412 176.600 -0.118 0.000 0.982 97 E CA 1.030 57.392 56.400 -0.064 0.000 0.823 97 E CB 0.202 29.862 29.700 -0.066 0.000 0.766 97 E HN 0.356 nan 8.360 nan 0.000 0.468 98 K N -1.283 119.006 120.400 -0.185 0.000 2.494 98 K HA 0.035 4.341 4.320 -0.024 0.000 0.201 98 K C 1.736 178.140 176.600 -0.327 0.000 1.338 98 K CA -0.064 55.995 56.287 -0.379 0.000 0.935 98 K CB -0.114 31.956 32.500 -0.716 0.000 1.514 98 K HN -0.048 nan 8.250 nan 0.000 0.490 99 W N 1.455 122.795 121.300 0.066 0.000 2.443 99 W HA 0.014 4.657 4.660 -0.027 0.000 0.296 99 W C 2.101 178.657 176.519 0.062 0.000 1.202 99 W CA 1.013 58.411 57.345 0.087 0.000 1.312 99 W CB -0.164 29.355 29.460 0.098 0.000 1.120 99 W HN 0.071 nan 8.180 nan 0.000 0.536 100 T N 0.805 115.500 114.554 0.234 0.000 2.674 100 T HA -0.144 4.191 4.350 -0.024 0.000 0.265 100 T C -0.706 174.042 174.700 0.081 0.000 1.039 100 T CA 1.656 63.841 62.100 0.140 0.000 1.150 100 T CB -1.673 67.254 68.868 0.099 0.000 0.864 100 T HN -0.072 nan 8.240 nan 0.000 0.427 101 P HA -0.085 nan 4.420 nan 0.000 0.215 101 P C 1.413 178.730 177.300 0.029 0.000 1.153 101 P CA 1.169 64.274 63.100 0.009 0.000 0.853 101 P CB -0.004 31.678 31.700 -0.030 0.000 0.788 102 E N -0.377 119.871 120.200 0.080 0.000 2.047 102 E HA -0.132 4.204 4.350 -0.024 0.000 0.191 102 E C 1.847 178.529 176.600 0.135 0.000 0.987 102 E CA 1.138 57.648 56.400 0.183 0.000 0.799 102 E CB -0.438 29.440 29.700 0.298 0.000 0.752 102 E HN -0.098 nan 8.360 nan 0.000 0.449 103 V N 1.442 121.389 119.914 0.056 0.000 2.343 103 V HA -0.241 3.864 4.120 -0.024 0.000 0.247 103 V C 2.294 178.342 176.094 -0.076 0.000 1.051 103 V CA 1.970 64.204 62.300 -0.110 0.000 1.036 103 V CB -0.425 31.391 31.823 -0.013 0.000 0.654 103 V HN 0.245 nan 8.190 nan 0.000 0.451 104 K N -0.828 119.564 120.400 -0.014 0.000 2.147 104 K HA -0.213 4.093 4.320 -0.024 0.000 0.205 104 K C 2.144 178.710 176.600 -0.056 0.000 1.049 104 K CA 1.680 57.952 56.287 -0.025 0.000 0.936 104 K CB -0.250 32.249 32.500 -0.003 0.000 0.722 104 K HN 0.606 nan 8.250 nan 0.000 0.446 105 H N -0.272 118.691 119.070 -0.178 0.000 2.307 105 H HA -0.060 4.481 4.556 -0.025 0.000 0.303 105 H C 1.440 176.544 175.328 -0.373 0.000 1.073 105 H CA 1.732 57.585 56.048 -0.325 0.000 1.338 105 H CB -0.001 29.454 29.762 -0.512 0.000 1.389 105 H HN 0.035 nan 8.280 nan 0.000 0.503 106 F N -0.921 118.947 119.950 -0.137 0.000 2.615 106 F HA 0.149 4.661 4.527 -0.025 0.000 0.297 106 F C 1.021 176.702 175.800 -0.198 0.000 1.124 106 F CA 0.239 58.130 58.000 -0.181 0.000 1.451 106 F CB 0.277 39.208 39.000 -0.116 0.000 1.103 106 F HN 0.157 nan 8.300 nan 0.000 0.569 107 C N 2.325 121.580 119.300 -0.075 0.000 3.276 107 C HA 0.325 4.770 4.460 -0.024 0.000 0.226 107 C C -2.196 172.752 174.990 -0.070 0.000 1.502 107 C CA -1.621 57.353 59.018 -0.073 0.000 1.488 107 C CB -0.934 26.741 27.740 -0.109 0.000 2.014 107 C HN -0.022 nan 8.230 nan 0.000 0.492 108 P HA 0.129 nan 4.420 nan 0.000 0.268 108 P C 0.104 177.379 177.300 -0.042 0.000 1.204 108 P CA 1.038 64.097 63.100 -0.069 0.000 0.768 108 P CB 0.301 31.948 31.700 -0.089 0.000 0.842 109 N N -1.230 117.454 118.700 -0.027 0.000 2.828 109 N HA -0.141 4.584 4.740 -0.024 0.000 0.248 109 N C -0.362 175.142 175.510 -0.009 0.000 1.044 109 N CA 0.438 53.481 53.050 -0.011 0.000 0.851 109 N CB -1.795 36.686 38.487 -0.010 0.000 1.136 109 N HN 0.187 nan 8.380 nan 0.000 0.572 110 V N 1.801 121.703 119.914 -0.020 0.000 2.530 110 V HA 0.312 4.417 4.120 -0.024 0.000 0.282 110 V C -1.416 174.668 176.094 -0.017 0.000 1.048 110 V CA -1.203 61.081 62.300 -0.028 0.000 0.997 110 V CB 0.746 32.545 31.823 -0.040 0.000 0.987 110 V HN 0.010 nan 8.190 nan 0.000 0.477 111 P HA 0.276 nan 4.420 nan 0.000 0.268 111 P C -0.769 176.519 177.300 -0.020 0.000 1.205 111 P CA 0.062 63.155 63.100 -0.012 0.000 0.771 111 P CB 0.869 32.484 31.700 -0.143 0.000 0.858 112 I N 3.496 124.094 120.570 0.048 0.000 2.406 112 I HA 0.298 4.454 4.170 -0.024 0.000 0.290 112 I C 0.187 176.351 176.117 0.077 0.000 0.999 112 I CA -0.978 60.347 61.300 0.042 0.000 1.124 112 I CB 1.493 39.532 38.000 0.064 0.000 1.289 112 I HN 0.082 nan 8.210 nan 0.000 0.441 113 I N 6.779 127.359 120.570 0.016 0.000 2.321 113 I HA 0.241 4.396 4.170 -0.024 0.000 0.291 113 I C -0.192 175.947 176.117 0.035 0.000 0.998 113 I CA -0.727 60.592 61.300 0.033 0.000 1.227 113 I CB 1.250 39.200 38.000 -0.083 0.000 1.368 113 I HN 0.367 nan 8.210 nan 0.000 0.466 114 L N 8.672 129.971 121.223 0.128 0.000 2.313 114 L HA 0.394 4.720 4.340 -0.024 0.000 0.282 114 L C -0.440 176.498 176.870 0.113 0.000 1.092 114 L CA 0.203 55.167 54.840 0.207 0.000 0.831 114 L CB 0.968 43.241 42.059 0.357 0.000 1.159 114 L HN 0.318 nan 8.230 nan 0.000 0.442 115 V N 4.810 124.716 119.914 -0.013 0.000 2.487 115 V HA 0.617 4.723 4.120 -0.024 0.000 0.298 115 V C 0.537 176.337 176.094 -0.489 0.000 1.028 115 V CA -0.473 61.671 62.300 -0.258 0.000 0.860 115 V CB 1.484 33.141 31.823 -0.276 0.000 0.991 115 V HN 0.896 nan 8.190 nan 0.000 0.427 116 G N 3.468 111.883 108.800 -0.642 0.000 2.356 116 G HA2 0.395 4.340 3.960 -0.024 0.000 0.312 116 G HA3 0.395 4.340 3.960 -0.024 0.000 0.312 116 G C -0.285 174.280 174.900 -0.558 0.000 1.096 116 G CA -0.405 44.067 45.100 -1.047 0.000 0.950 116 G HN 0.565 nan 8.290 nan 0.000 0.428 117 N N 1.112 119.508 118.700 -0.506 0.000 2.463 117 N HA 0.270 4.996 4.740 -0.024 0.000 0.270 117 N C 0.446 175.855 175.510 -0.169 0.000 1.205 117 N CA -0.283 52.612 53.050 -0.259 0.000 0.974 117 N CB 0.847 39.219 38.487 -0.192 0.000 1.197 117 N HN 0.586 nan 8.380 nan 0.000 0.504 118 K N -0.602 119.733 120.400 -0.108 0.000 3.117 118 K HA -0.220 4.086 4.320 -0.024 0.000 0.269 118 K C 0.657 177.219 176.600 -0.063 0.000 1.098 118 K CA 0.397 56.641 56.287 -0.073 0.000 0.785 118 K CB -0.931 31.548 32.500 -0.035 0.000 1.242 118 K HN 0.566 nan 8.250 nan 0.000 0.491 119 K N 1.927 122.281 120.400 -0.077 0.000 2.211 119 K HA -0.197 4.109 4.320 -0.024 0.000 0.204 119 K C 1.578 178.157 176.600 -0.036 0.000 1.047 119 K CA 2.123 58.380 56.287 -0.050 0.000 0.935 119 K CB -0.004 32.460 32.500 -0.060 0.000 0.728 119 K HN 0.480 nan 8.250 nan 0.000 0.452 120 D N 0.575 120.942 120.400 -0.055 0.000 2.311 120 D HA -0.210 4.416 4.640 -0.024 0.000 0.212 120 D C 1.633 177.917 176.300 -0.027 0.000 0.972 120 D CA 0.865 54.835 54.000 -0.051 0.000 0.887 120 D CB -0.177 40.571 40.800 -0.087 0.000 0.915 120 D HN 0.346 nan 8.370 nan 0.000 0.497 121 L N -0.237 120.977 121.223 -0.016 0.000 2.509 121 L HA 0.143 4.468 4.340 -0.024 0.000 0.222 121 L C 2.781 179.661 176.870 0.017 0.000 1.123 121 L CA -0.186 54.659 54.840 0.008 0.000 0.856 121 L CB -0.257 41.812 42.059 0.018 0.000 0.985 121 L HN -0.065 nan 8.230 nan 0.000 0.456 122 R N 1.072 121.582 120.500 0.016 0.000 2.091 122 R HA -0.144 4.181 4.340 -0.024 0.000 0.238 122 R C 1.165 177.478 176.300 0.022 0.000 1.136 122 R CA 1.651 57.767 56.100 0.027 0.000 0.959 122 R CB 0.070 30.390 30.300 0.032 0.000 0.856 122 R HN 0.375 nan 8.270 nan 0.000 0.437 123 N N 0.837 119.547 118.700 0.016 0.000 2.251 123 N HA -0.029 4.697 4.740 -0.024 0.000 0.217 123 N C -0.939 174.582 175.510 0.017 0.000 1.124 123 N CA 0.072 53.131 53.050 0.015 0.000 0.843 123 N CB 0.353 38.847 38.487 0.012 0.000 1.024 123 N HN 0.263 nan 8.380 nan 0.000 0.501 124 D N 0.977 121.390 120.400 0.022 0.000 2.343 124 D HA 0.041 4.666 4.640 -0.024 0.000 0.255 124 D C 1.175 177.501 176.300 0.044 0.000 1.187 124 D CA -0.028 53.993 54.000 0.035 0.000 0.875 124 D CB 1.087 41.915 40.800 0.046 0.000 1.136 124 D HN -0.142 nan 8.370 nan 0.000 0.469 125 E N 2.406 122.636 120.200 0.051 0.000 2.106 125 E HA -0.227 4.109 4.350 -0.024 0.000 0.192 125 E C 1.394 178.034 176.600 0.067 0.000 0.984 125 E CA 0.885 57.314 56.400 0.048 0.000 0.806 125 E CB -0.252 29.475 29.700 0.044 0.000 0.750 125 E HN 0.736 nan 8.360 nan 0.000 0.458 126 H N 0.468 119.543 119.070 0.009 0.000 2.319 126 H HA -0.090 4.451 4.556 -0.024 0.000 0.299 126 H C 1.945 177.281 175.328 0.014 0.000 1.092 126 H CA 2.567 58.622 56.048 0.012 0.000 1.302 126 H CB -0.190 29.579 29.762 0.012 0.000 1.373 126 H HN -0.004 nan 8.280 nan 0.000 0.497 127 T N 0.671 115.185 114.554 -0.067 0.000 2.720 127 T HA -0.142 4.193 4.350 -0.024 0.000 0.268 127 T C 2.083 176.727 174.700 -0.093 0.000 1.037 127 T CA 1.611 63.650 62.100 -0.102 0.000 1.144 127 T CB -0.144 68.727 68.868 0.005 0.000 0.864 127 T HN 0.373 nan 8.240 nan 0.000 0.444 128 R N 0.532 121.005 120.500 -0.045 0.000 2.081 128 R HA 0.015 4.340 4.340 -0.024 0.000 0.235 128 R C 2.784 179.054 176.300 -0.052 0.000 1.131 128 R CA 1.188 57.269 56.100 -0.031 0.000 0.960 128 R CB -0.191 30.104 30.300 -0.008 0.000 0.856 128 R HN 0.346 nan 8.270 nan 0.000 0.436 129 R N 0.180 120.638 120.500 -0.070 0.000 2.073 129 R HA -0.154 4.171 4.340 -0.024 0.000 0.234 129 R C 2.258 178.499 176.300 -0.099 0.000 1.134 129 R CA 1.456 57.516 56.100 -0.067 0.000 0.952 129 R CB -0.182 30.090 30.300 -0.047 0.000 0.850 129 R HN 0.105 nan 8.270 nan 0.000 0.433 130 E N 1.208 121.293 120.200 -0.191 0.000 2.072 130 E HA -0.129 4.207 4.350 -0.024 0.000 0.191 130 E C 1.859 178.407 176.600 -0.088 0.000 0.985 130 E CA 1.275 57.571 56.400 -0.173 0.000 0.801 130 E CB -0.239 29.286 29.700 -0.292 0.000 0.750 130 E HN 0.248 nan 8.360 nan 0.000 0.452 131 L N -0.169 121.009 121.223 -0.074 0.000 2.141 131 L HA -0.077 4.248 4.340 -0.024 0.000 0.209 131 L C 2.463 179.318 176.870 -0.025 0.000 1.094 131 L CA 1.014 55.834 54.840 -0.034 0.000 0.763 131 L CB -0.529 41.519 42.059 -0.019 0.000 0.908 131 L HN 0.199 nan 8.230 nan 0.000 0.437 132 A N 0.159 122.962 122.820 -0.029 0.000 1.969 132 A HA -0.193 4.112 4.320 -0.024 0.000 0.218 132 A C 2.267 179.842 177.584 -0.015 0.000 1.169 132 A CA 1.355 53.382 52.037 -0.018 0.000 0.635 132 A CB -0.287 18.703 19.000 -0.017 0.000 0.810 132 A HN 0.314 nan 8.150 nan 0.000 0.445 133 K N -0.713 119.674 120.400 -0.021 0.000 2.113 133 K HA -0.107 4.198 4.320 -0.024 0.000 0.208 133 K C 1.471 178.066 176.600 -0.008 0.000 1.047 133 K CA 1.794 58.073 56.287 -0.013 0.000 0.928 133 K CB -0.265 32.226 32.500 -0.015 0.000 0.716 133 K HN 0.521 nan 8.250 nan 0.000 0.446 134 M N 0.339 119.934 119.600 -0.009 0.000 2.494 134 M HA 0.082 4.548 4.480 -0.024 0.000 0.232 134 M C -0.468 175.830 176.300 -0.003 0.000 1.137 134 M CA 0.335 55.633 55.300 -0.003 0.000 1.012 134 M CB 0.339 32.938 32.600 -0.001 0.000 1.567 134 M HN -0.011 nan 8.290 nan 0.000 0.486 135 K N 1.270 121.667 120.400 -0.005 0.000 3.125 135 K HA -0.184 4.121 4.320 -0.024 0.000 0.268 135 K C -0.524 176.074 176.600 -0.003 0.000 1.078 135 K CA 0.661 56.945 56.287 -0.004 0.000 0.775 135 K CB -1.532 30.966 32.500 -0.003 0.000 1.253 135 K HN 0.544 nan 8.250 nan 0.000 0.486 136 Q N -0.065 119.733 119.800 -0.003 0.000 2.552 136 Q HA 0.520 4.845 4.340 -0.024 0.000 0.289 136 Q C -0.620 175.380 176.000 0.001 0.000 1.097 136 Q CA -1.042 54.761 55.803 0.000 0.000 0.812 136 Q CB 2.344 31.084 28.738 0.005 0.000 1.460 136 Q HN 0.357 nan 8.270 nan 0.000 0.452 137 E N -0.995 119.209 120.200 0.007 0.000 2.445 137 E HA 0.528 4.864 4.350 -0.024 0.000 0.279 137 E C -2.871 173.743 176.600 0.023 0.000 1.018 137 E CA -2.205 54.201 56.400 0.010 0.000 0.816 137 E CB 1.408 31.113 29.700 0.008 0.000 1.356 137 E HN 0.154 nan 8.360 nan 0.000 0.462 138 P HA 0.023 nan 4.420 nan 0.000 0.269 138 P C -0.418 176.921 177.300 0.065 0.000 1.209 138 P CA -0.371 62.761 63.100 0.053 0.000 0.776 138 P CB 0.478 32.207 31.700 0.049 0.000 0.876 139 V N 3.741 123.719 119.914 0.106 0.000 2.540 139 V HA -0.058 4.047 4.120 -0.024 0.000 0.297 139 V C 1.021 177.182 176.094 0.112 0.000 1.024 139 V CA 0.396 62.764 62.300 0.112 0.000 1.105 139 V CB -0.632 31.322 31.823 0.218 0.000 0.938 139 V HN 0.470 nan 8.190 nan 0.000 0.482 140 K N 7.148 127.587 120.400 0.064 0.000 2.258 140 K HA 0.208 4.513 4.320 -0.024 0.000 0.264 140 K C -1.568 175.083 176.600 0.083 0.000 1.007 140 K CA -1.359 54.965 56.287 0.061 0.000 0.941 140 K CB 0.470 32.985 32.500 0.026 0.000 0.966 140 K HN 0.339 nan 8.250 nan 0.000 0.480 141 P HA -0.145 nan 4.420 nan 0.000 0.218 141 P C 0.244 177.564 177.300 0.033 0.000 1.149 141 P CA 1.267 64.459 63.100 0.154 0.000 0.817 141 P CB 0.233 32.029 31.700 0.160 0.000 0.785 142 E N 0.098 120.296 120.200 -0.002 0.000 2.153 142 E HA -0.183 4.152 4.350 -0.024 0.000 0.194 142 E C 2.016 178.548 176.600 -0.113 0.000 0.988 142 E CA 0.946 57.313 56.400 -0.054 0.000 0.811 142 E CB -0.806 28.874 29.700 -0.034 0.000 0.746 142 E HN 0.438 nan 8.360 nan 0.000 0.466 143 E N 0.289 120.431 120.200 -0.096 0.000 2.107 143 E HA -0.094 4.241 4.350 -0.024 0.000 0.191 143 E C 2.144 178.604 176.600 -0.234 0.000 0.982 143 E CA 1.007 57.327 56.400 -0.132 0.000 0.809 143 E CB -0.249 29.396 29.700 -0.093 0.000 0.756 143 E HN 0.323 nan 8.360 nan 0.000 0.459 144 G N 0.885 109.526 108.800 -0.265 0.000 2.421 144 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.216 144 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.216 144 G C 1.691 175.987 174.900 -1.006 0.000 1.171 144 G CA 0.723 45.511 45.100 -0.519 0.000 0.775 144 G HN 0.159 nan 8.290 nan 0.000 0.543 145 R N 0.124 120.060 120.500 -0.940 0.000 2.075 145 R HA -0.065 4.260 4.340 -0.024 0.000 0.232 145 R C 2.238 178.354 176.300 -0.306 0.000 1.126 145 R CA 1.646 57.378 56.100 -0.613 0.000 0.963 145 R CB -0.377 29.757 30.300 -0.276 0.000 0.858 145 R HN 0.428 nan 8.270 nan 0.000 0.435 146 D N -0.284 119.973 120.400 -0.239 0.000 2.104 146 D HA -0.239 4.386 4.640 -0.024 0.000 0.194 146 D C 1.843 178.056 176.300 -0.144 0.000 0.994 146 D CA 1.558 55.465 54.000 -0.154 0.000 0.830 146 D CB 0.041 40.765 40.800 -0.128 0.000 0.959 146 D HN 0.093 nan 8.370 nan 0.000 0.452 147 M N 0.275 119.764 119.600 -0.185 0.000 2.117 147 M HA 0.013 4.478 4.480 -0.024 0.000 0.262 147 M C 1.930 178.186 176.300 -0.073 0.000 1.065 147 M CA 1.707 56.928 55.300 -0.133 0.000 1.114 147 M CB -0.557 31.936 32.600 -0.178 0.000 1.361 147 M HN 0.109 nan 8.290 nan 0.000 0.408 148 A N -0.134 122.637 122.820 -0.082 0.000 1.940 148 A HA -0.230 4.075 4.320 -0.024 0.000 0.219 148 A C 1.944 179.526 177.584 -0.004 0.000 1.176 148 A CA 2.337 54.382 52.037 0.014 0.000 0.631 148 A CB -1.277 17.762 19.000 0.066 0.000 0.814 148 A HN 0.747 nan 8.150 nan 0.000 0.446 149 N N -1.081 117.594 118.700 -0.043 0.000 2.106 149 N HA -0.170 4.556 4.740 -0.024 0.000 0.188 149 N C 1.995 177.489 175.510 -0.026 0.000 1.029 149 N CA 1.377 54.407 53.050 -0.035 0.000 0.848 149 N CB -0.188 38.270 38.487 -0.048 0.000 1.007 149 N HN 0.603 nan 8.380 nan 0.000 0.423 150 R N 1.698 122.177 120.500 -0.034 0.000 2.096 150 R HA -0.056 4.269 4.340 -0.024 0.000 0.235 150 R C 1.978 178.272 176.300 -0.011 0.000 1.127 150 R CA 1.196 57.279 56.100 -0.027 0.000 0.968 150 R CB -0.294 29.983 30.300 -0.038 0.000 0.861 150 R HN 0.434 nan 8.270 nan 0.000 0.440 151 I N -2.909 117.662 120.570 0.002 0.000 3.578 151 I HA 0.367 4.522 4.170 -0.024 0.000 0.295 151 I C 0.751 176.885 176.117 0.027 0.000 1.280 151 I CA 0.605 61.918 61.300 0.021 0.000 1.347 151 I CB 0.271 38.297 38.000 0.043 0.000 1.051 151 I HN 0.316 nan 8.210 nan 0.000 0.460 152 G N 1.906 110.718 108.800 0.021 0.000 2.182 152 G HA2 -0.195 3.750 3.960 -0.024 0.000 0.248 152 G HA3 -0.195 3.750 3.960 -0.024 0.000 0.248 152 G C 0.383 175.313 174.900 0.051 0.000 1.042 152 G CA 0.045 45.160 45.100 0.025 0.000 0.775 152 G HN 0.957 nan 8.290 nan 0.000 0.501 153 A N -0.753 122.107 122.820 0.066 0.000 2.483 153 A HA 0.589 4.894 4.320 -0.024 0.000 0.238 153 A C 1.079 178.739 177.584 0.126 0.000 1.070 153 A CA 0.855 52.958 52.037 0.110 0.000 0.770 153 A CB 0.226 19.303 19.000 0.130 0.000 1.008 153 A HN 1.222 nan 8.150 nan 0.000 0.497 154 F N 1.633 121.592 119.950 0.015 0.000 2.171 154 F HA 0.223 4.742 4.527 -0.013 0.000 0.300 154 F C 1.197 177.008 175.800 0.018 0.000 1.090 154 F CA 1.898 59.903 58.000 0.008 0.000 1.293 154 F CB 0.063 39.059 39.000 -0.006 0.000 1.013 154 F HN 0.762 nan 8.300 nan 0.000 0.486 155 G N -2.145 106.784 108.800 0.215 0.000 2.576 155 G HA2 0.358 4.303 3.960 -0.024 0.000 0.290 155 G HA3 0.358 4.303 3.960 -0.024 0.000 0.290 155 G C -2.521 172.501 174.900 0.203 0.000 1.442 155 G CA -0.580 44.607 45.100 0.144 0.000 0.792 155 G HN 0.021 nan 8.290 nan 0.000 0.491 156 Y N 1.004 121.328 120.300 0.040 0.000 2.376 156 Y HA 0.834 5.374 4.550 -0.016 0.000 0.340 156 Y C -0.731 175.182 175.900 0.021 0.000 0.965 156 Y CA -1.403 56.722 58.100 0.043 0.000 1.078 156 Y CB 1.815 40.305 38.460 0.050 0.000 1.193 156 Y HN 0.471 nan 8.280 nan 0.000 0.452 157 M N 4.691 123.900 119.600 -0.651 0.000 2.501 157 M HA 0.393 4.858 4.480 -0.024 0.000 0.293 157 M C -1.254 174.597 176.300 -0.748 0.000 1.192 157 M CA -0.667 54.308 55.300 -0.541 0.000 0.886 157 M CB 2.478 34.899 32.600 -0.298 0.000 1.710 157 M HN 0.709 nan 8.290 nan 0.000 0.457 158 E N 1.167 121.069 120.200 -0.497 0.000 2.227 158 E HA 0.717 5.052 4.350 -0.024 0.000 0.268 158 E C -1.019 175.452 176.600 -0.215 0.000 0.907 158 E CA -0.693 55.497 56.400 -0.351 0.000 0.786 158 E CB 2.533 32.108 29.700 -0.208 0.000 1.191 158 E HN 0.875 nan 8.360 nan 0.000 0.411 159 C N -0.457 118.731 119.300 -0.188 0.000 3.318 159 C HA 0.798 5.243 4.460 -0.024 0.000 0.322 159 C C -0.646 174.282 174.990 -0.104 0.000 1.398 159 C CA -0.931 58.016 59.018 -0.119 0.000 1.339 159 C CB 1.345 29.028 27.740 -0.095 0.000 1.668 159 C HN 0.606 nan 8.230 nan 0.000 0.462 160 S N 0.077 115.730 115.700 -0.079 0.000 2.756 160 S HA 0.623 5.078 4.470 -0.024 0.000 0.303 160 S C 0.746 175.295 174.600 -0.084 0.000 1.135 160 S CA 0.306 58.448 58.200 -0.097 0.000 1.066 160 S CB 1.179 64.313 63.200 -0.110 0.000 1.008 160 S HN 1.955 nan 8.310 nan 0.000 0.482 161 A N 5.062 127.849 122.820 -0.055 0.000 1.972 161 A HA -0.064 4.242 4.320 -0.024 0.000 0.219 161 A C 2.006 179.490 177.584 -0.166 0.000 1.169 161 A CA 1.760 53.816 52.037 0.032 0.000 0.635 161 A CB -0.459 18.666 19.000 0.208 0.000 0.810 161 A HN 0.838 nan 8.150 nan 0.000 0.446 162 K N -0.403 119.654 120.400 -0.572 0.000 2.025 162 K HA -0.135 4.170 4.320 -0.024 0.000 0.207 162 K C 1.926 178.237 176.600 -0.481 0.000 1.049 162 K CA 1.919 57.539 56.287 -1.110 0.000 0.933 162 K CB -0.224 31.670 32.500 -1.011 0.000 0.714 162 K HN 0.585 nan 8.250 nan 0.000 0.438 163 T N -2.405 111.990 114.554 -0.265 0.000 3.081 163 T HA 0.198 4.533 4.350 -0.024 0.000 0.250 163 T C 0.512 175.171 174.700 -0.070 0.000 1.100 163 T CA 0.256 62.274 62.100 -0.137 0.000 1.038 163 T CB 0.038 68.844 68.868 -0.104 0.000 0.962 163 T HN 0.328 nan 8.240 nan 0.000 0.516 164 K N -0.077 120.289 120.400 -0.056 0.000 3.584 164 K HA -0.131 4.174 4.320 -0.024 0.000 0.300 164 K C -0.917 175.685 176.600 0.003 0.000 1.285 164 K CA 1.213 57.500 56.287 -0.000 0.000 1.008 164 K CB -1.814 30.697 32.500 0.019 0.000 1.271 164 K HN 0.417 nan 8.250 nan 0.000 0.447 165 D N 0.780 121.167 120.400 -0.021 0.000 2.450 165 D HA 0.214 4.840 4.640 -0.024 0.000 0.247 165 D C 1.408 177.698 176.300 -0.017 0.000 1.162 165 D CA 1.939 55.929 54.000 -0.016 0.000 0.879 165 D CB 0.776 41.560 40.800 -0.027 0.000 1.163 165 D HN 0.442 nan 8.370 nan 0.000 0.472 166 G N 1.245 110.042 108.800 -0.004 0.000 2.217 166 G HA2 -0.344 3.601 3.960 -0.024 0.000 0.246 166 G HA3 -0.344 3.601 3.960 -0.024 0.000 0.246 166 G C 1.288 176.195 174.900 0.011 0.000 0.990 166 G CA 0.243 45.332 45.100 -0.018 0.000 0.627 166 G HN 0.453 nan 8.290 nan 0.000 0.522 167 V N 1.312 121.263 119.914 0.062 0.000 2.295 167 V HA -0.119 3.986 4.120 -0.024 0.000 0.246 167 V C 2.792 179.041 176.094 0.258 0.000 1.049 167 V CA 2.761 65.159 62.300 0.162 0.000 1.024 167 V CB -0.489 31.445 31.823 0.184 0.000 0.648 167 V HN 0.520 nan 8.190 nan 0.000 0.447 168 R N -0.081 120.545 120.500 0.210 0.000 2.105 168 R HA -0.232 4.093 4.340 -0.024 0.000 0.239 168 R C 2.248 178.641 176.300 0.157 0.000 1.135 168 R CA 2.024 58.266 56.100 0.237 0.000 0.967 168 R CB -0.103 30.298 30.300 0.168 0.000 0.861 168 R HN 0.546 nan 8.270 nan 0.000 0.442 169 E N -0.387 119.859 120.200 0.078 0.000 2.150 169 E HA -0.107 4.228 4.350 -0.024 0.000 0.193 169 E C 1.920 178.495 176.600 -0.042 0.000 0.985 169 E CA 0.931 57.345 56.400 0.022 0.000 0.814 169 E CB -0.044 29.656 29.700 -0.000 0.000 0.752 169 E HN 0.081 nan 8.360 nan 0.000 0.466 170 V N 0.223 120.082 119.914 -0.092 0.000 2.255 170 V HA -0.255 3.850 4.120 -0.024 0.000 0.247 170 V C 1.762 177.590 176.094 -0.443 0.000 1.051 170 V CA 1.789 63.911 62.300 -0.297 0.000 1.018 170 V CB -0.461 31.111 31.823 -0.419 0.000 0.641 170 V HN 0.238 nan 8.190 nan 0.000 0.445 171 F N 0.138 119.913 119.950 -0.291 0.000 2.259 171 F HA -0.056 4.458 4.527 -0.021 0.000 0.298 171 F C 2.413 178.084 175.800 -0.215 0.000 1.088 171 F CA 1.255 58.995 58.000 -0.434 0.000 1.358 171 F CB -0.348 37.989 39.000 -1.104 0.000 1.040 171 F HN 0.188 nan 8.300 nan 0.000 0.505 172 E N -0.001 120.221 120.200 0.037 0.000 2.077 172 E HA -0.269 4.066 4.350 -0.024 0.000 0.193 172 E C 2.217 178.811 176.600 -0.010 0.000 0.989 172 E CA 1.386 57.811 56.400 0.041 0.000 0.800 172 E CB -0.269 29.470 29.700 0.066 0.000 0.746 172 E HN 0.416 nan 8.360 nan 0.000 0.452 173 M N 0.673 120.249 119.600 -0.040 0.000 2.086 173 M HA -0.175 4.291 4.480 -0.024 0.000 0.261 173 M C 2.308 178.522 176.300 -0.144 0.000 1.067 173 M CA 1.802 57.088 55.300 -0.025 0.000 1.116 173 M CB -0.073 32.534 32.600 0.012 0.000 1.348 173 M HN 0.123 nan 8.290 nan 0.000 0.407 174 A N -0.401 122.289 122.820 -0.216 0.000 1.933 174 A HA -0.148 4.157 4.320 -0.024 0.000 0.218 174 A C 2.036 179.495 177.584 -0.209 0.000 1.175 174 A CA 2.258 54.136 52.037 -0.265 0.000 0.628 174 A CB -1.212 17.595 19.000 -0.323 0.000 0.814 174 A HN 0.606 nan 8.150 nan 0.000 0.444 175 T N -0.426 114.057 114.554 -0.118 0.000 2.777 175 T HA -0.106 4.229 4.350 -0.024 0.000 0.266 175 T C 2.046 176.691 174.700 -0.091 0.000 1.040 175 T CA 1.319 63.384 62.100 -0.058 0.000 1.141 175 T CB -0.230 68.651 68.868 0.021 0.000 0.868 175 T HN 0.499 nan 8.240 nan 0.000 0.444 176 R N 1.055 121.501 120.500 -0.090 0.000 2.091 176 R HA -0.042 4.283 4.340 -0.024 0.000 0.238 176 R C 2.802 178.969 176.300 -0.222 0.000 1.136 176 R CA 1.386 57.443 56.100 -0.072 0.000 0.959 176 R CB -0.524 29.794 30.300 0.030 0.000 0.856 176 R HN 0.378 nan 8.270 nan 0.000 0.437 177 A N 1.213 123.700 122.820 -0.554 0.000 1.902 177 A HA -0.096 4.210 4.320 -0.024 0.000 0.217 177 A C 2.378 179.703 177.584 -0.432 0.000 1.181 177 A CA 1.633 53.082 52.037 -0.979 0.000 0.623 177 A CB -0.575 17.579 19.000 -1.410 0.000 0.818 177 A HN 0.400 nan 8.150 nan 0.000 0.443 178 A N -0.507 122.147 122.820 -0.276 0.000 1.972 178 A HA 0.005 4.310 4.320 -0.024 0.000 0.219 178 A C 2.057 179.585 177.584 -0.093 0.000 1.169 178 A CA 1.429 53.377 52.037 -0.149 0.000 0.635 178 A CB -0.500 18.443 19.000 -0.094 0.000 0.810 178 A HN 0.467 nan 8.150 nan 0.000 0.446 179 L N -0.808 120.365 121.223 -0.083 0.000 2.395 179 L HA 0.004 4.329 4.340 -0.024 0.000 0.218 179 L C 1.385 178.244 176.870 -0.018 0.000 1.130 179 L CA 0.030 54.850 54.840 -0.033 0.000 0.826 179 L CB -0.187 41.864 42.059 -0.013 0.000 0.941 179 L HN 0.479 nan 8.230 nan 0.000 0.451 180 Q N 0.533 120.315 119.800 -0.030 0.000 2.337 180 Q HA 0.370 4.696 4.340 -0.024 0.000 0.270 180 Q C -0.171 175.840 176.000 0.019 0.000 1.002 180 Q CA -0.148 55.670 55.803 0.025 0.000 0.888 180 Q CB 1.184 29.973 28.738 0.086 0.000 1.222 180 Q HN 0.307 nan 8.270 nan 0.000 0.400 181 A N 0.000 122.838 122.820 0.030 0.000 2.254 181 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 181 A CA 0.000 52.050 52.037 0.021 0.000 0.836 181 A CB 0.000 19.011 19.000 0.018 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486