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 2vel_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 K N 3.172 123.588 120.400 0.027 0.000 2.326 3 K HA 0.273 4.479 4.320 -0.190 0.000 0.275 3 K C -2.222 174.414 176.600 0.060 0.000 1.018 3 K CA -1.155 55.151 56.287 0.030 0.000 0.962 3 K CB 0.292 32.805 32.500 0.023 0.000 0.953 3 K HN 0.205 nan 8.250 nan 0.000 0.475 4 P HA -0.068 nan 4.420 nan 0.000 0.275 4 P C -0.884 176.482 177.300 0.110 0.000 1.270 4 P CA -0.377 62.772 63.100 0.082 0.000 0.791 4 P CB 0.417 32.167 31.700 0.083 0.000 1.089 5 Q N 1.284 121.147 119.800 0.105 0.000 2.239 5 Q HA 0.050 4.277 4.340 -0.190 0.000 0.286 5 Q C -1.812 174.264 176.000 0.128 0.000 1.102 5 Q CA -1.274 54.594 55.803 0.108 0.000 0.936 5 Q CB -0.047 28.744 28.738 0.088 0.000 1.127 5 Q HN 0.236 nan 8.270 nan 0.000 0.380 6 P HA 0.059 nan 4.420 nan 0.000 0.270 6 P C -0.617 176.729 177.300 0.076 0.000 1.223 6 P CA 0.414 63.617 63.100 0.172 0.000 0.785 6 P CB 0.726 32.516 31.700 0.149 0.000 0.923 7 I N 0.441 121.059 120.570 0.079 0.000 2.545 7 I HA 0.480 4.536 4.170 -0.190 0.000 0.292 7 I C -0.215 175.928 176.117 0.042 0.000 1.040 7 I CA -0.982 60.335 61.300 0.029 0.000 1.068 7 I CB 2.167 40.224 38.000 0.095 0.000 1.251 7 I HN 0.276 nan 8.210 nan 0.000 0.424 8 A N 5.184 127.996 122.820 -0.013 0.000 2.293 8 A HA 0.846 5.053 4.320 -0.190 0.000 0.312 8 A C -0.412 177.355 177.584 0.304 0.000 1.309 8 A CA -0.465 51.646 52.037 0.123 0.000 0.839 8 A CB 0.737 19.634 19.000 -0.172 0.000 1.155 8 A HN 0.735 nan 8.150 nan 0.000 0.501 9 A N 2.134 125.141 122.820 0.313 0.000 2.288 9 A HA 0.762 4.968 4.320 -0.190 0.000 0.320 9 A C 0.287 177.821 177.584 -0.083 0.000 1.217 9 A CA 0.049 52.147 52.037 0.102 0.000 0.840 9 A CB 0.746 19.790 19.000 0.073 0.000 1.179 9 A HN 1.912 nan 8.150 nan 0.000 0.504 10 A N 2.772 125.277 122.820 -0.525 0.000 2.260 10 A HA 0.597 4.803 4.320 -0.190 0.000 0.314 10 A C -0.171 177.271 177.584 -0.237 0.000 1.257 10 A CA -0.569 51.037 52.037 -0.718 0.000 0.871 10 A CB 0.046 18.346 19.000 -1.167 0.000 1.166 10 A HN 0.822 nan 8.150 nan 0.000 0.522 11 N N 1.915 120.530 118.700 -0.140 0.000 2.469 11 N HA 0.339 4.965 4.740 -0.190 0.000 0.253 11 N C -1.070 174.433 175.510 -0.012 0.000 0.970 11 N CA -0.308 52.701 53.050 -0.068 0.000 0.940 11 N CB 0.483 38.891 38.487 -0.131 0.000 1.128 11 N HN 0.707 nan 8.380 nan 0.000 0.503 12 W N 5.351 126.598 121.300 -0.089 0.000 2.238 12 W HA 0.302 4.846 4.660 -0.192 0.000 0.321 12 W C -0.027 176.468 176.519 -0.041 0.000 1.293 12 W CA -0.126 57.192 57.345 -0.045 0.000 1.204 12 W CB 0.481 29.940 29.460 -0.002 0.000 1.167 12 W HN 0.451 nan 8.180 nan 0.000 0.553 16 G N 1.450 110.161 108.800 -0.148 0.000 2.305 16 G HA2 -0.241 3.606 3.960 -0.190 0.000 0.287 16 G HA3 -0.241 3.606 3.960 -0.190 0.000 0.287 16 G C 0.073 174.874 174.900 -0.165 0.000 1.036 16 G CA 0.732 45.772 45.100 -0.099 0.000 0.887 16 G HN 1.042 nan 8.290 nan 0.000 0.505 17 S N 0.489 116.024 115.700 -0.276 0.000 2.531 17 S HA 0.500 4.856 4.470 -0.190 0.000 0.279 17 S C 0.359 174.897 174.600 -0.103 0.000 1.305 17 S CA -0.533 57.520 58.200 -0.244 0.000 1.058 17 S CB 1.054 64.014 63.200 -0.400 0.000 0.899 17 S HN 0.256 nan 8.310 nan 0.000 0.493 18 P HA 0.034 nan 4.420 nan 0.000 0.230 18 P C -0.257 177.030 177.300 -0.022 0.000 1.158 18 P CA 0.557 63.637 63.100 -0.034 0.000 0.769 18 P CB 0.017 31.700 31.700 -0.030 0.000 0.807 19 D N -0.028 120.355 120.400 -0.028 0.000 2.312 19 D HA 0.107 4.633 4.640 -0.190 0.000 0.248 19 D C 0.112 176.415 176.300 0.004 0.000 1.086 19 D CA -0.103 53.886 54.000 -0.017 0.000 0.948 19 D CB 1.188 41.973 40.800 -0.026 0.000 1.162 19 D HN -0.106 nan 8.370 nan 0.000 0.446 20 S N 1.022 116.714 115.700 -0.014 0.000 2.489 20 S HA 0.108 4.464 4.470 -0.190 0.000 0.277 20 S C 1.303 175.883 174.600 -0.034 0.000 1.230 20 S CA -0.740 57.450 58.200 -0.018 0.000 1.053 20 S CB 0.442 63.620 63.200 -0.037 0.000 0.955 20 S HN 0.415 nan 8.310 nan 0.000 0.488 21 L N 4.808 126.018 121.223 -0.021 0.000 2.017 21 L HA -0.063 4.163 4.340 -0.190 0.000 0.208 21 L C 2.678 179.475 176.870 -0.121 0.000 1.073 21 L CA 2.058 56.870 54.840 -0.048 0.000 0.745 21 L CB -0.901 41.047 42.059 -0.185 0.000 0.894 21 L HN 0.892 nan 8.230 nan 0.000 0.432 22 S N -0.217 115.411 115.700 -0.120 0.000 2.359 22 S HA -0.299 4.057 4.470 -0.190 0.000 0.223 22 S C 1.736 176.258 174.600 -0.130 0.000 1.039 22 S CA 2.008 60.140 58.200 -0.114 0.000 1.042 22 S CB -0.357 62.791 63.200 -0.087 0.000 0.915 22 S HN 0.527 nan 8.310 nan 0.000 0.439 23 E N -0.074 120.053 120.200 -0.121 0.000 2.110 23 E HA -0.105 4.131 4.350 -0.190 0.000 0.193 23 E C 2.069 178.536 176.600 -0.222 0.000 0.988 23 E CA 1.128 57.448 56.400 -0.134 0.000 0.804 23 E CB -0.196 29.445 29.700 -0.099 0.000 0.745 23 E HN 0.374 nan 8.360 nan 0.000 0.458 24 L N 0.635 121.686 121.223 -0.287 0.000 2.056 24 L HA -0.147 4.079 4.340 -0.190 0.000 0.207 24 L C 2.178 178.544 176.870 -0.840 0.000 1.078 24 L CA 1.377 55.873 54.840 -0.572 0.000 0.749 24 L CB -0.533 41.251 42.059 -0.459 0.000 0.901 24 L HN 0.154 nan 8.230 nan 0.000 0.433 25 I N -0.487 119.818 120.570 -0.441 0.000 2.208 25 I HA -0.320 3.736 4.170 -0.190 0.000 0.245 25 I C 2.039 178.022 176.117 -0.222 0.000 1.097 25 I CA 1.221 62.358 61.300 -0.272 0.000 1.363 25 I CB -0.403 37.517 38.000 -0.133 0.000 1.051 25 I HN 0.261 nan 8.210 nan 0.000 0.413 26 D N 0.679 120.964 120.400 -0.192 0.000 2.123 26 D HA -0.189 4.337 4.640 -0.190 0.000 0.196 26 D C 2.002 178.234 176.300 -0.114 0.000 0.992 26 D CA 1.143 55.069 54.000 -0.124 0.000 0.833 26 D CB -0.386 40.355 40.800 -0.100 0.000 0.954 26 D HN 0.205 nan 8.370 nan 0.000 0.455 27 L N 0.110 121.222 121.223 -0.185 0.000 2.017 27 L HA -0.161 4.065 4.340 -0.190 0.000 0.208 27 L C 1.989 178.883 176.870 0.040 0.000 1.073 27 L CA 1.588 56.362 54.840 -0.110 0.000 0.745 27 L CB -0.633 41.314 42.059 -0.186 0.000 0.894 27 L HN -0.135 nan 8.230 nan 0.000 0.432 28 F N 0.255 120.156 119.950 -0.081 0.000 2.134 28 F HA -0.142 4.271 4.527 -0.188 0.000 0.299 28 F C 2.435 178.123 175.800 -0.186 0.000 1.097 28 F CA 0.968 58.843 58.000 -0.208 0.000 1.264 28 F CB -1.646 37.042 39.000 -0.520 0.000 1.001 28 F HN 0.239 nan 8.300 nan 0.000 0.479 29 N N 0.155 118.871 118.700 0.026 0.000 2.205 29 N HA -0.154 4.473 4.740 -0.190 0.000 0.186 29 N C 1.986 177.546 175.510 0.082 0.000 1.015 29 N CA 1.598 54.673 53.050 0.042 0.000 0.862 29 N CB -0.576 37.898 38.487 -0.023 0.000 0.986 29 N HN 0.342 nan 8.380 nan 0.000 0.429 30 S N -1.485 114.262 115.700 0.079 0.000 2.527 30 S HA 0.069 4.425 4.470 -0.190 0.000 0.222 30 S C 0.782 175.455 174.600 0.121 0.000 0.985 30 S CA -0.031 58.211 58.200 0.070 0.000 0.921 30 S CB -0.253 62.972 63.200 0.041 0.000 0.772 30 S HN -0.006 nan 8.310 nan 0.000 0.529 31 T N 3.432 118.109 114.554 0.205 0.000 2.752 31 T HA 0.316 4.552 4.350 -0.190 0.000 0.295 31 T C -0.153 174.714 174.700 0.278 0.000 0.923 31 T CA -0.028 62.204 62.100 0.220 0.000 1.112 31 T CB 0.856 69.869 68.868 0.242 0.000 0.884 31 T HN 0.228 nan 8.240 nan 0.000 0.525 32 S N 3.488 119.296 115.700 0.180 0.000 2.505 32 S HA 0.363 4.719 4.470 -0.190 0.000 0.276 32 S C 0.221 174.917 174.600 0.159 0.000 1.274 32 S CA -0.514 57.789 58.200 0.171 0.000 1.053 32 S CB 0.032 63.288 63.200 0.094 0.000 0.919 32 S HN 0.516 nan 8.310 nan 0.000 0.490 33 I N 4.057 124.732 120.570 0.175 0.000 2.437 33 I HA 0.259 4.315 4.170 -0.190 0.000 0.279 33 I C 0.704 176.845 176.117 0.039 0.000 1.028 33 I CA -0.469 60.871 61.300 0.067 0.000 1.142 33 I CB 1.195 39.170 38.000 -0.041 0.000 1.266 33 I HN 0.543 nan 8.210 nan 0.000 0.461 34 N N 3.587 122.333 118.700 0.076 0.000 2.216 34 N HA -0.085 4.541 4.740 -0.190 0.000 0.183 34 N C 0.784 176.341 175.510 0.078 0.000 1.017 34 N CA 0.997 54.093 53.050 0.076 0.000 0.861 34 N CB -0.082 38.456 38.487 0.084 0.000 0.986 34 N HN 0.637 nan 8.380 nan 0.000 0.428 35 H N 0.729 119.790 119.070 -0.015 0.000 2.546 35 H HA 0.204 4.646 4.556 -0.190 0.000 0.365 35 H C -0.730 174.581 175.328 -0.027 0.000 1.220 35 H CA -0.366 55.668 56.048 -0.023 0.000 1.386 35 H CB 0.500 30.237 29.762 -0.041 0.000 1.510 35 H HN -0.152 nan 8.280 nan 0.000 0.591 36 D N 1.105 121.467 120.400 -0.063 0.000 2.363 36 D HA 0.245 4.771 4.640 -0.190 0.000 0.263 36 D C -0.937 175.244 176.300 -0.198 0.000 1.258 36 D CA 0.140 54.075 54.000 -0.107 0.000 0.907 36 D CB -0.143 40.661 40.800 0.006 0.000 1.107 36 D HN 0.410 nan 8.370 nan 0.000 0.495 37 V N 3.972 123.705 119.914 -0.301 0.000 2.852 37 V HA 0.260 4.266 4.120 -0.190 0.000 0.300 37 V C -1.470 174.467 176.094 -0.262 0.000 1.205 37 V CA -0.833 61.303 62.300 -0.273 0.000 0.940 37 V CB 2.121 33.697 31.823 -0.410 0.000 1.047 37 V HN 0.486 nan 8.190 nan 0.000 0.429 38 Q N 5.041 124.727 119.800 -0.190 0.000 2.323 38 Q HA 0.476 4.703 4.340 -0.190 0.000 0.257 38 Q C -0.702 175.059 176.000 -0.399 0.000 1.022 38 Q CA 0.109 55.758 55.803 -0.256 0.000 0.919 38 Q CB 0.576 29.228 28.738 -0.144 0.000 1.220 38 Q HN 0.888 nan 8.270 nan 0.000 0.427 39 C N 3.461 122.393 119.300 -0.614 0.000 2.365 39 C HA 0.807 5.154 4.460 -0.190 0.000 0.351 39 C C -0.453 174.150 174.990 -0.645 0.000 1.240 39 C CA -0.855 57.681 59.018 -0.802 0.000 2.062 39 C CB 0.609 27.278 27.740 -1.786 0.000 2.387 39 C HN 0.648 nan 8.230 nan 0.000 0.537 40 V N 3.069 122.749 119.914 -0.389 0.000 2.623 40 V HA 0.396 4.402 4.120 -0.190 0.000 0.304 40 V C -0.536 175.479 176.094 -0.133 0.000 1.054 40 V CA -0.452 61.660 62.300 -0.313 0.000 0.882 40 V CB 1.702 33.279 31.823 -0.410 0.000 1.002 40 V HN 0.650 nan 8.190 nan 0.000 0.424 41 V N 4.228 124.136 119.914 -0.009 0.000 2.294 41 V HA 0.635 4.641 4.120 -0.190 0.000 0.272 41 V C 0.640 176.758 176.094 0.040 0.000 1.027 41 V CA -0.351 61.968 62.300 0.031 0.000 0.823 41 V CB 1.363 33.280 31.823 0.157 0.000 1.030 41 V HN 0.999 nan 8.190 nan 0.000 0.457 42 A N 4.132 126.968 122.820 0.026 0.000 2.309 42 A HA 0.746 4.952 4.320 -0.190 0.000 0.290 42 A C 0.191 177.840 177.584 0.108 0.000 1.206 42 A CA -0.057 52.021 52.037 0.068 0.000 0.850 42 A CB 0.907 19.937 19.000 0.050 0.000 1.118 42 A HN 0.675 nan 8.150 nan 0.000 0.523 43 S N 0.972 116.729 115.700 0.095 0.000 2.599 43 S HA 0.631 4.987 4.470 -0.190 0.000 0.287 43 S C 0.180 174.813 174.600 0.056 0.000 1.105 43 S CA -0.284 57.967 58.200 0.085 0.000 0.899 43 S CB 1.572 64.742 63.200 -0.052 0.000 1.100 43 S HN 0.906 nan 8.310 nan 0.000 0.482 44 T N 2.220 116.806 114.554 0.054 0.000 2.932 44 T HA 0.139 4.375 4.350 -0.190 0.000 0.312 44 T C 1.286 175.941 174.700 -0.074 0.000 1.071 44 T CA 0.157 62.268 62.100 0.019 0.000 1.128 44 T CB -0.206 68.700 68.868 0.063 0.000 0.984 44 T HN 0.523 nan 8.240 nan 0.000 0.549 45 F N 4.581 124.436 119.950 -0.159 0.000 2.048 45 F HA -0.241 4.172 4.527 -0.191 0.000 0.296 45 F C 2.308 177.962 175.800 -0.243 0.000 1.109 45 F CA 2.739 60.633 58.000 -0.177 0.000 1.214 45 F CB -0.926 37.978 39.000 -0.159 0.000 0.963 45 F HN 0.466 nan 8.300 nan 0.000 0.491 46 V N -2.436 117.292 119.914 -0.311 0.000 3.026 46 V HA -0.213 3.793 4.120 -0.190 0.000 0.265 46 V C 1.669 177.410 176.094 -0.589 0.000 1.121 46 V CA 2.169 64.175 62.300 -0.490 0.000 1.142 46 V CB -1.086 30.480 31.823 -0.428 0.000 0.730 46 V HN 0.513 nan 8.190 nan 0.000 0.503 47 H N -1.376 117.466 119.070 -0.380 0.000 2.705 47 H HA 0.356 4.798 4.556 -0.190 0.000 0.269 47 H C 1.845 177.000 175.328 -0.288 0.000 0.998 47 H CA 0.050 55.864 56.048 -0.391 0.000 1.193 47 H CB 0.666 30.054 29.762 -0.624 0.000 1.485 47 H HN 0.323 nan 8.280 nan 0.000 0.521 48 L N 1.440 122.541 121.223 -0.204 0.000 2.013 48 L HA -0.158 4.068 4.340 -0.190 0.000 0.212 48 L C 2.517 179.384 176.870 -0.005 0.000 1.073 48 L CA 1.953 56.722 54.840 -0.120 0.000 0.753 48 L CB -1.000 40.921 42.059 -0.229 0.000 0.890 48 L HN 0.229 nan 8.230 nan 0.000 0.432 49 A N -0.836 121.925 122.820 -0.100 0.000 1.898 49 A HA -0.246 3.961 4.320 -0.190 0.000 0.216 49 A C 2.243 179.876 177.584 0.080 0.000 1.181 49 A CA 2.185 54.284 52.037 0.104 0.000 0.620 49 A CB -0.569 18.412 19.000 -0.031 0.000 0.819 49 A HN 0.550 nan 8.150 nan 0.000 0.442 50 M N -0.285 119.312 119.600 -0.005 0.000 2.175 50 M HA -0.041 4.325 4.480 -0.190 0.000 0.264 50 M C 1.619 177.906 176.300 -0.022 0.000 1.063 50 M CA 2.745 58.034 55.300 -0.018 0.000 1.119 50 M CB -1.600 30.977 32.600 -0.038 0.000 1.377 50 M HN 0.114 nan 8.290 nan 0.000 0.415 51 T N 0.340 114.880 114.554 -0.024 0.000 2.821 51 T HA -0.088 4.148 4.350 -0.190 0.000 0.267 51 T C 1.746 176.456 174.700 0.015 0.000 1.046 51 T CA 1.838 63.928 62.100 -0.017 0.000 1.139 51 T CB -0.278 68.582 68.868 -0.015 0.000 0.871 51 T HN 0.495 nan 8.240 nan 0.000 0.454 52 K N 1.389 121.818 120.400 0.049 0.000 2.057 52 K HA -0.088 4.118 4.320 -0.190 0.000 0.206 52 K C 2.303 178.894 176.600 -0.015 0.000 1.050 52 K CA 1.138 57.443 56.287 0.030 0.000 0.935 52 K CB -0.263 32.273 32.500 0.059 0.000 0.715 52 K HN 0.004 nan 8.250 nan 0.000 0.439 53 E N 0.699 120.896 120.200 -0.004 0.000 2.114 53 E HA -0.190 4.046 4.350 -0.190 0.000 0.199 53 E C 1.580 178.164 176.600 -0.027 0.000 1.008 53 E CA 1.589 57.977 56.400 -0.020 0.000 0.810 53 E CB 0.092 29.789 29.700 -0.004 0.000 0.739 53 E HN 0.241 nan 8.360 nan 0.000 0.456 54 R N -1.120 119.364 120.500 -0.025 0.000 2.287 54 R HA 0.163 4.389 4.340 -0.190 0.000 0.197 54 R C 0.232 176.510 176.300 -0.035 0.000 0.900 54 R CA -0.290 55.789 56.100 -0.035 0.000 1.052 54 R CB -0.106 30.168 30.300 -0.045 0.000 1.117 54 R HN 0.121 nan 8.270 nan 0.000 0.568 55 L N 2.320 123.529 121.223 -0.023 0.000 2.278 55 L HA 0.112 4.339 4.340 -0.190 0.000 0.287 55 L C 0.629 177.497 176.870 -0.003 0.000 1.072 55 L CA 0.436 55.262 54.840 -0.023 0.000 0.819 55 L CB 1.287 43.344 42.059 -0.004 0.000 1.176 55 L HN 0.056 nan 8.230 nan 0.000 0.435 56 S N 2.011 117.708 115.700 -0.005 0.000 2.666 56 S HA 0.161 4.517 4.470 -0.190 0.000 0.239 56 S C 0.604 175.231 174.600 0.045 0.000 1.031 56 S CA -0.262 57.944 58.200 0.010 0.000 1.015 56 S CB -0.430 62.759 63.200 -0.018 0.000 0.981 56 S HN 0.693 nan 8.310 nan 0.000 0.547 57 H N 4.955 124.008 119.070 -0.028 0.000 3.046 57 H HA 0.170 4.612 4.556 -0.189 0.000 0.303 57 H C -1.714 173.711 175.328 0.162 0.000 1.002 57 H CA -0.905 55.178 56.048 0.059 0.000 1.460 57 H CB 1.358 31.127 29.762 0.012 0.000 1.493 57 H HN 0.139 nan 8.280 nan 0.000 0.559 58 P HA -0.050 nan 4.420 nan 0.000 0.225 58 P C 0.598 178.046 177.300 0.247 0.000 1.156 58 P CA 0.891 64.110 63.100 0.198 0.000 0.787 58 P CB 0.389 32.134 31.700 0.075 0.000 0.802 59 K N -1.013 119.652 120.400 0.442 0.000 2.487 59 K HA 0.115 4.321 4.320 -0.190 0.000 0.192 59 K C 0.178 176.712 176.600 -0.110 0.000 1.027 59 K CA 0.223 56.580 56.287 0.117 0.000 1.054 59 K CB -0.179 32.340 32.500 0.033 0.000 0.824 59 K HN 0.224 nan 8.250 nan 0.000 0.510 60 F N 0.883 120.821 119.950 -0.020 0.000 2.450 60 F HA 0.224 4.638 4.527 -0.188 0.000 0.332 60 F C 0.235 175.969 175.800 -0.109 0.000 1.093 60 F CA -1.260 56.676 58.000 -0.107 0.000 1.003 60 F CB 1.543 40.511 39.000 -0.054 0.000 1.151 60 F HN -0.292 nan 8.300 nan 0.000 0.474 61 V N 1.917 121.781 119.914 -0.085 0.000 2.864 61 V HA 0.590 4.596 4.120 -0.190 0.000 0.314 61 V C -0.485 175.568 176.094 -0.068 0.000 1.073 61 V CA -1.066 61.162 62.300 -0.120 0.000 0.956 61 V CB 1.834 33.439 31.823 -0.364 0.000 1.023 61 V HN 0.470 nan 8.190 nan 0.000 0.435 62 I N 2.802 123.391 120.570 0.031 0.000 2.474 62 I HA 0.647 4.704 4.170 -0.190 0.000 0.287 62 I C 0.658 176.857 176.117 0.138 0.000 1.048 62 I CA 0.088 61.437 61.300 0.081 0.000 1.383 62 I CB 1.013 39.080 38.000 0.111 0.000 1.412 62 I HN 1.014 nan 8.210 nan 0.000 0.531 63 A N 5.173 128.081 122.820 0.147 0.000 2.330 63 A HA 0.807 5.014 4.320 -0.190 0.000 0.327 63 A C 0.186 177.889 177.584 0.199 0.000 1.155 63 A CA -0.531 51.656 52.037 0.249 0.000 0.803 63 A CB 1.207 20.358 19.000 0.251 0.000 1.208 63 A HN 0.852 nan 8.150 nan 0.000 0.477 64 A N 1.644 124.606 122.820 0.236 0.000 2.292 64 A HA 0.594 4.800 4.320 -0.190 0.000 0.265 64 A C 0.158 177.800 177.584 0.096 0.000 1.133 64 A CA -0.010 52.121 52.037 0.156 0.000 0.807 64 A CB 0.231 19.329 19.000 0.163 0.000 1.102 64 A HN 0.835 nan 8.150 nan 0.000 0.502 65 Q N -0.133 119.696 119.800 0.048 0.000 2.305 65 Q HA 0.339 4.566 4.340 -0.190 0.000 0.271 65 Q C -0.697 175.276 176.000 -0.044 0.000 1.046 65 Q CA -0.856 54.951 55.803 0.006 0.000 0.798 65 Q CB 1.631 30.375 28.738 0.011 0.000 1.286 65 Q HN 0.794 nan 8.270 nan 0.000 0.435 66 N N -0.842 117.812 118.700 -0.077 0.000 2.900 66 N HA -0.197 4.429 4.740 -0.190 0.000 0.240 66 N C -0.400 175.022 175.510 -0.145 0.000 0.953 66 N CA 1.178 54.158 53.050 -0.118 0.000 0.950 66 N CB -1.124 37.275 38.487 -0.148 0.000 1.102 66 N HN 0.727 nan 8.380 nan 0.000 0.593 67 A N 0.401 123.132 122.820 -0.148 0.000 2.565 67 A HA 0.462 4.668 4.320 -0.190 0.000 0.237 67 A C 1.410 178.884 177.584 -0.183 0.000 1.053 67 A CA 1.196 53.132 52.037 -0.169 0.000 0.755 67 A CB 0.132 19.023 19.000 -0.181 0.000 0.980 67 A HN 0.486 nan 8.150 nan 0.000 0.506 68 G N 1.305 110.011 108.800 -0.157 0.000 4.000 68 G HA2 0.112 3.958 3.960 -0.190 0.000 0.260 68 G HA3 0.112 3.958 3.960 -0.190 0.000 0.260 68 G C 0.155 174.988 174.900 -0.112 0.000 1.047 68 G CA -0.207 44.812 45.100 -0.135 0.000 0.860 68 G HN 0.726 nan 8.290 nan 0.000 0.464 69 N N 0.855 119.489 118.700 -0.111 0.000 2.430 69 N HA 0.445 5.071 4.740 -0.190 0.000 0.292 69 N C 1.469 176.941 175.510 -0.063 0.000 1.051 69 N CA 0.232 53.232 53.050 -0.084 0.000 0.917 69 N CB 1.981 40.414 38.487 -0.090 0.000 1.164 69 N HN -0.050 nan 8.380 nan 0.000 0.484 70 A N 3.569 126.363 122.820 -0.042 0.000 1.869 70 A HA -0.223 3.984 4.320 -0.190 0.000 0.218 70 A C 1.383 178.969 177.584 0.002 0.000 1.203 70 A CA 1.814 53.841 52.037 -0.017 0.000 0.638 70 A CB -0.469 18.525 19.000 -0.011 0.000 0.831 70 A HN 0.783 nan 8.150 nan 0.000 0.450 71 D N -0.035 120.362 120.400 -0.005 0.000 2.263 71 D HA 0.153 4.680 4.640 -0.190 0.000 0.208 71 D C 1.176 177.488 176.300 0.020 0.000 0.971 71 D CA 1.077 55.083 54.000 0.009 0.000 0.867 71 D CB -0.413 40.385 40.800 -0.004 0.000 0.929 71 D HN 0.520 nan 8.370 nan 0.000 0.492 81 A N -0.481 122.449 122.820 0.183 0.000 1.902 81 A HA -0.186 4.020 4.320 -0.190 0.000 0.217 81 A C 2.383 180.056 177.584 0.148 0.000 1.181 81 A CA 2.644 54.773 52.037 0.152 0.000 0.623 81 A CB -0.586 18.467 19.000 0.088 0.000 0.818 81 A HN 0.433 nan 8.150 nan 0.000 0.443 82 S N -0.641 115.142 115.700 0.139 0.000 2.383 82 S HA -0.067 4.289 4.470 -0.190 0.000 0.227 82 S C 1.952 176.670 174.600 0.196 0.000 1.026 82 S CA 1.283 59.565 58.200 0.138 0.000 0.981 82 S CB -0.487 62.774 63.200 0.102 0.000 0.818 82 S HN 0.472 nan 8.310 nan 0.000 0.472 83 L N 0.695 122.072 121.223 0.257 0.000 2.017 83 L HA -0.065 4.161 4.340 -0.190 0.000 0.208 83 L C 2.762 179.804 176.870 0.287 0.000 1.073 83 L CA 1.497 56.538 54.840 0.334 0.000 0.745 83 L CB -0.447 41.898 42.059 0.477 0.000 0.894 83 L HN 0.249 nan 8.230 nan 0.000 0.432 84 K N 0.229 120.747 120.400 0.196 0.000 2.032 84 K HA -0.208 3.998 4.320 -0.190 0.000 0.209 84 K C 1.814 178.427 176.600 0.022 0.000 1.048 84 K CA 1.546 57.793 56.287 -0.066 0.000 0.927 84 K CB -0.387 32.040 32.500 -0.122 0.000 0.712 84 K HN 0.161 nan 8.250 nan 0.000 0.441 85 D N -0.737 119.718 120.400 0.091 0.000 2.133 85 D HA -0.185 4.341 4.640 -0.190 0.000 0.195 85 D C 1.520 177.900 176.300 0.133 0.000 0.997 85 D CA 0.985 55.043 54.000 0.097 0.000 0.840 85 D CB -0.151 40.720 40.800 0.119 0.000 0.947 85 D HN 0.194 nan 8.370 nan 0.000 0.452 86 F N 0.032 119.994 119.950 0.019 0.000 2.699 86 F HA 0.125 4.537 4.527 -0.192 0.000 0.298 86 F C 1.622 177.424 175.800 0.004 0.000 1.154 86 F CA 1.215 59.223 58.000 0.013 0.000 1.457 86 F CB 0.210 39.224 39.000 0.023 0.000 1.106 86 F HN 0.098 nan 8.300 nan 0.000 0.585 87 G N 0.215 109.023 108.800 0.014 0.000 2.157 87 G HA2 -0.227 3.620 3.960 -0.190 0.000 0.239 87 G HA3 -0.227 3.620 3.960 -0.190 0.000 0.239 87 G C -0.084 174.830 174.900 0.023 0.000 0.982 87 G CA 0.143 45.212 45.100 -0.051 0.000 0.650 87 G HN 0.226 nan 8.290 nan 0.000 0.527 88 V N 1.828 121.818 119.914 0.126 0.000 2.408 88 V HA 0.334 4.340 4.120 -0.190 0.000 0.267 88 V C 0.857 176.960 176.094 0.015 0.000 1.047 88 V CA -0.132 62.275 62.300 0.179 0.000 0.937 88 V CB 1.368 33.384 31.823 0.322 0.000 0.999 88 V HN 0.357 nan 8.190 nan 0.000 0.472 89 N N 2.967 121.704 118.700 0.061 0.000 2.197 89 N HA 0.085 4.711 4.740 -0.190 0.000 0.201 89 N C -0.370 175.183 175.510 0.071 0.000 1.148 89 N CA 0.163 53.117 53.050 -0.160 0.000 0.883 89 N CB 0.747 39.219 38.487 -0.025 0.000 1.012 89 N HN 0.582 nan 8.380 nan 0.000 0.507 90 W N 0.998 122.409 121.300 0.185 0.000 2.706 90 W HA 0.656 5.214 4.660 -0.170 0.000 0.346 90 W C -0.301 176.423 176.519 0.340 0.000 1.071 90 W CA -0.507 56.989 57.345 0.253 0.000 1.206 90 W CB 1.329 30.868 29.460 0.133 0.000 1.413 90 W HN -0.296 nan 8.180 nan 0.000 0.542 91 I N 1.865 122.688 120.570 0.421 0.000 2.692 91 I HA 0.476 4.532 4.170 -0.190 0.000 0.293 91 I C -1.394 174.811 176.117 0.146 0.000 1.200 91 I CA -0.951 60.469 61.300 0.200 0.000 1.036 91 I CB 1.550 39.502 38.000 -0.080 0.000 1.258 91 I HN 0.052 nan 8.210 nan 0.000 0.421 92 V N 7.533 127.513 119.914 0.109 0.000 2.481 92 V HA 0.554 4.561 4.120 -0.190 0.000 0.286 92 V C -0.168 175.940 176.094 0.024 0.000 1.042 92 V CA -0.333 62.016 62.300 0.083 0.000 0.928 92 V CB 1.354 33.223 31.823 0.076 0.000 0.986 92 V HN 0.497 nan 8.190 nan 0.000 0.462 93 L N 2.715 123.951 121.223 0.022 0.000 2.424 93 L HA 0.767 4.993 4.340 -0.190 0.000 0.258 93 L C 0.909 177.789 176.870 0.017 0.000 0.995 93 L CA -0.274 54.560 54.840 -0.009 0.000 0.821 93 L CB 2.143 44.169 42.059 -0.055 0.000 1.383 93 L HN 0.799 nan 8.230 nan 0.000 0.410 94 G N -0.294 108.511 108.800 0.008 0.000 2.162 94 G HA2 -0.266 3.580 3.960 -0.190 0.000 0.260 94 G HA3 -0.266 3.580 3.960 -0.190 0.000 0.260 94 G C 0.357 175.275 174.900 0.029 0.000 0.976 94 G CA 0.304 45.409 45.100 0.008 0.000 0.655 94 G HN 0.798 nan 8.290 nan 0.000 0.533 95 H N 1.372 120.423 119.070 -0.032 0.000 3.016 95 H HA 0.180 4.621 4.556 -0.192 0.000 0.345 95 H C 2.265 177.575 175.328 -0.030 0.000 1.066 95 H CA 1.303 57.334 56.048 -0.027 0.000 1.390 95 H CB 0.811 30.559 29.762 -0.022 0.000 1.344 95 H HN 0.472 nan 8.280 nan 0.000 0.605 96 S N 3.279 118.703 115.700 -0.461 0.000 2.407 96 S HA -0.339 4.017 4.470 -0.190 0.000 0.244 96 S C 1.694 176.153 174.600 -0.235 0.000 1.077 96 S CA 1.830 59.930 58.200 -0.166 0.000 1.159 96 S CB -0.420 62.742 63.200 -0.064 0.000 1.045 96 S HN 0.872 nan 8.310 nan 0.000 0.438 97 E N 1.718 121.695 120.200 -0.372 0.000 2.347 97 E HA -0.095 4.141 4.350 -0.190 0.000 0.196 97 E C 1.895 178.239 176.600 -0.427 0.000 1.008 97 E CA 0.463 56.228 56.400 -1.059 0.000 0.852 97 E CB -0.406 28.842 29.700 -0.753 0.000 0.783 97 E HN 0.408 nan 8.360 nan 0.000 0.505 98 R N 1.043 121.514 120.500 -0.049 0.000 2.096 98 R HA 0.012 4.238 4.340 -0.190 0.000 0.235 98 R C 2.361 178.683 176.300 0.037 0.000 1.127 98 R CA 1.334 57.502 56.100 0.113 0.000 0.968 98 R CB -0.419 29.900 30.300 0.031 0.000 0.861 98 R HN 0.326 nan 8.270 nan 0.000 0.440 99 R N -0.427 120.047 120.500 -0.044 0.000 2.064 99 R HA 0.012 4.238 4.340 -0.190 0.000 0.221 99 R C 2.253 178.591 176.300 0.063 0.000 1.136 99 R CA 1.214 57.326 56.100 0.020 0.000 0.980 99 R CB -0.388 29.942 30.300 0.050 0.000 0.876 99 R HN 0.406 nan 8.270 nan 0.000 0.437 100 W N -0.345 120.995 121.300 0.067 0.000 2.905 100 W HA 0.051 4.597 4.660 -0.189 0.000 0.251 100 W C 0.701 177.259 176.519 0.064 0.000 1.305 100 W CA 0.109 57.485 57.345 0.052 0.000 1.465 100 W CB -0.211 29.275 29.460 0.043 0.000 1.122 100 W HN 0.087 nan 8.180 nan 0.000 0.659 101 Y N -0.114 119.958 120.300 -0.381 0.000 2.740 101 Y HA 0.106 4.541 4.550 -0.191 0.000 0.257 101 Y C 2.114 177.770 175.900 -0.405 0.000 1.064 101 Y CA 0.852 58.659 58.100 -0.488 0.000 1.351 101 Y CB -0.902 36.904 38.460 -1.091 0.000 1.439 101 Y HN -0.270 nan 8.280 nan 0.000 0.488 102 Y N 0.607 120.858 120.300 -0.082 0.000 2.561 102 Y HA 0.199 4.636 4.550 -0.189 0.000 0.291 102 Y C 1.964 177.801 175.900 -0.104 0.000 1.141 102 Y CA 1.005 59.053 58.100 -0.087 0.000 1.303 102 Y CB -0.254 38.190 38.460 -0.026 0.000 1.015 102 Y HN 0.399 nan 8.280 nan 0.000 0.547 103 G N 0.323 109.136 108.800 0.022 0.000 2.143 103 G HA2 -0.295 3.551 3.960 -0.190 0.000 0.249 103 G HA3 -0.295 3.551 3.960 -0.190 0.000 0.249 103 G C -0.133 174.781 174.900 0.024 0.000 0.981 103 G CA -0.090 45.015 45.100 0.008 0.000 0.665 103 G HN 0.427 nan 8.290 nan 0.000 0.528 104 E N 2.383 122.608 120.200 0.041 0.000 2.341 104 E HA 0.322 4.559 4.350 -0.190 0.000 0.256 104 E C 1.478 178.086 176.600 0.013 0.000 1.125 104 E CA 0.537 56.947 56.400 0.017 0.000 0.939 104 E CB 0.274 29.978 29.700 0.007 0.000 0.991 104 E HN 0.571 nan 8.360 nan 0.000 0.458 105 T N 0.657 115.215 114.554 0.007 0.000 2.667 105 T HA -0.004 4.232 4.350 -0.190 0.000 0.305 105 T C 0.992 175.692 174.700 0.001 0.000 1.022 105 T CA -0.255 61.850 62.100 0.007 0.000 0.995 105 T CB 0.523 69.394 68.868 0.004 0.000 1.026 105 T HN 0.333 nan 8.240 nan 0.000 0.527 106 N N 0.371 119.072 118.700 0.002 0.000 2.166 106 N HA -0.060 4.567 4.740 -0.190 0.000 0.186 106 N C 1.840 177.344 175.510 -0.009 0.000 1.019 106 N CA 1.238 54.285 53.050 -0.005 0.000 0.856 106 N CB -0.215 38.268 38.487 -0.006 0.000 0.993 106 N HN 0.665 nan 8.380 nan 0.000 0.426 107 E N 0.581 120.777 120.200 -0.005 0.000 2.046 107 E HA 0.010 4.246 4.350 -0.190 0.000 0.190 107 E C 1.847 178.437 176.600 -0.016 0.000 0.982 107 E CA 0.541 56.937 56.400 -0.007 0.000 0.800 107 E CB -0.151 29.548 29.700 -0.002 0.000 0.756 107 E HN 0.336 nan 8.360 nan 0.000 0.449 108 I N 0.200 120.759 120.570 -0.018 0.000 2.208 108 I HA -0.277 3.779 4.170 -0.190 0.000 0.245 108 I C 2.003 178.097 176.117 -0.038 0.000 1.097 108 I CA 0.858 62.142 61.300 -0.027 0.000 1.363 108 I CB -0.210 37.776 38.000 -0.024 0.000 1.051 108 I HN 0.018 nan 8.210 nan 0.000 0.413 109 V N 0.897 120.792 119.914 -0.033 0.000 2.358 109 V HA -0.273 3.733 4.120 -0.190 0.000 0.246 109 V C 2.716 178.779 176.094 -0.051 0.000 1.047 109 V CA 1.887 64.162 62.300 -0.041 0.000 1.035 109 V CB -1.017 30.788 31.823 -0.030 0.000 0.658 109 V HN 0.492 nan 8.190 nan 0.000 0.452 110 A N 0.162 122.957 122.820 -0.041 0.000 1.883 110 A HA -0.283 3.923 4.320 -0.190 0.000 0.217 110 A C 1.979 179.531 177.584 -0.054 0.000 1.186 110 A CA 2.239 54.249 52.037 -0.045 0.000 0.624 110 A CB -0.684 18.303 19.000 -0.022 0.000 0.822 110 A HN 0.548 nan 8.150 nan 0.000 0.444 111 D N -0.420 119.952 120.400 -0.046 0.000 2.178 111 D HA -0.087 4.439 4.640 -0.190 0.000 0.202 111 D C 1.932 178.192 176.300 -0.068 0.000 0.974 111 D CA 1.177 55.148 54.000 -0.049 0.000 0.841 111 D CB -0.238 40.538 40.800 -0.040 0.000 0.953 111 D HN 0.501 nan 8.370 nan 0.000 0.478 112 K N 0.381 120.735 120.400 -0.077 0.000 2.057 112 K HA -0.052 4.154 4.320 -0.190 0.000 0.206 112 K C 2.183 178.712 176.600 -0.119 0.000 1.050 112 K CA 0.532 56.758 56.287 -0.102 0.000 0.935 112 K CB -0.091 32.347 32.500 -0.103 0.000 0.715 112 K HN -0.006 nan 8.250 nan 0.000 0.439 113 V N 1.542 121.390 119.914 -0.110 0.000 2.295 113 V HA -0.276 3.731 4.120 -0.190 0.000 0.246 113 V C 2.397 178.413 176.094 -0.129 0.000 1.049 113 V CA 2.085 64.308 62.300 -0.128 0.000 1.024 113 V CB -0.700 31.041 31.823 -0.137 0.000 0.648 113 V HN 0.359 nan 8.190 nan 0.000 0.447 114 A N -0.003 122.752 122.820 -0.107 0.000 1.883 114 A HA -0.163 4.043 4.320 -0.190 0.000 0.217 114 A C 2.443 179.985 177.584 -0.070 0.000 1.186 114 A CA 2.278 54.262 52.037 -0.088 0.000 0.624 114 A CB -0.891 18.072 19.000 -0.062 0.000 0.822 114 A HN 0.588 nan 8.150 nan 0.000 0.444 115 A N -0.224 122.552 122.820 -0.072 0.000 1.908 115 A HA 0.122 4.328 4.320 -0.190 0.000 0.218 115 A C 2.520 180.067 177.584 -0.062 0.000 1.181 115 A CA 2.310 54.309 52.037 -0.063 0.000 0.627 115 A CB -1.044 17.908 19.000 -0.079 0.000 0.818 115 A HN 1.081 nan 8.150 nan 0.000 0.445 116 A N -0.616 122.132 122.820 -0.120 0.000 1.873 116 A HA 0.031 4.238 4.320 -0.190 0.000 0.215 116 A C 2.244 179.864 177.584 0.060 0.000 1.186 116 A CA 1.723 53.675 52.037 -0.143 0.000 0.616 116 A CB -1.035 17.790 19.000 -0.293 0.000 0.823 116 A HN 0.387 nan 8.150 nan 0.000 0.442 117 V N 0.127 120.030 119.914 -0.019 0.000 2.231 117 V HA -0.323 3.684 4.120 -0.190 0.000 0.248 117 V C 3.086 179.186 176.094 0.011 0.000 1.054 117 V CA 2.172 64.459 62.300 -0.023 0.000 1.015 117 V CB -1.423 30.342 31.823 -0.096 0.000 0.638 117 V HN 0.632 nan 8.190 nan 0.000 0.444 118 A N -0.366 122.456 122.820 0.003 0.000 1.997 118 A HA -0.260 3.946 4.320 -0.190 0.000 0.221 118 A C 2.270 179.885 177.584 0.051 0.000 1.172 118 A CA 2.474 54.520 52.037 0.016 0.000 0.645 118 A CB -0.668 18.335 19.000 0.004 0.000 0.813 118 A HN 0.557 nan 8.150 nan 0.000 0.454 119 S N -1.763 114.009 115.700 0.119 0.000 2.603 119 S HA 0.367 4.724 4.470 -0.190 0.000 0.220 119 S C 1.312 175.996 174.600 0.140 0.000 0.967 119 S CA 0.813 59.129 58.200 0.192 0.000 0.920 119 S CB 0.009 63.420 63.200 0.351 0.000 0.773 119 S HN 1.717 nan 8.310 nan 0.000 0.529 120 G N 1.019 109.866 108.800 0.078 0.000 2.132 120 G HA2 -0.242 3.604 3.960 -0.190 0.000 0.234 120 G HA3 -0.242 3.604 3.960 -0.190 0.000 0.234 120 G C -0.063 174.745 174.900 -0.153 0.000 0.989 120 G CA -0.531 44.535 45.100 -0.057 0.000 0.676 120 G HN 0.452 nan 8.290 nan 0.000 0.522 121 F N 0.711 120.599 119.950 -0.104 0.000 2.389 121 F HA 0.642 5.052 4.527 -0.195 0.000 0.337 121 F C 1.236 176.862 175.800 -0.290 0.000 1.112 121 F CA -0.774 57.133 58.000 -0.156 0.000 1.192 121 F CB 0.841 39.781 39.000 -0.101 0.000 1.185 121 F HN -0.082 nan 8.300 nan 0.000 0.552 122 M N 3.348 122.727 119.600 -0.367 0.000 2.162 122 M HA 0.259 4.625 4.480 -0.190 0.000 0.356 122 M C -0.750 175.276 176.300 -0.457 0.000 1.303 122 M CA -0.311 54.544 55.300 -0.742 0.000 1.116 122 M CB 0.894 32.296 32.600 -1.997 0.000 1.632 122 M HN 0.176 nan 8.290 nan 0.000 0.469 123 V N 5.710 125.444 119.914 -0.300 0.000 2.409 123 V HA 0.443 4.449 4.120 -0.190 0.000 0.291 123 V C 0.094 176.162 176.094 -0.044 0.000 1.020 123 V CA -0.653 61.577 62.300 -0.118 0.000 0.848 123 V CB 1.794 33.545 31.823 -0.120 0.000 0.990 123 V HN 0.669 nan 8.190 nan 0.000 0.430 124 I N 4.654 125.277 120.570 0.089 0.000 2.291 124 I HA 0.517 4.573 4.170 -0.190 0.000 0.292 124 I C 0.642 176.799 176.117 0.066 0.000 1.064 124 I CA -0.003 61.375 61.300 0.130 0.000 1.269 124 I CB 1.038 39.174 38.000 0.227 0.000 1.418 124 I HN 0.683 nan 8.210 nan 0.000 0.485 125 A N 6.500 129.338 122.820 0.029 0.000 2.260 125 A HA 0.552 4.759 4.320 -0.190 0.000 0.314 125 A C -0.343 177.256 177.584 0.025 0.000 1.257 125 A CA -0.408 51.630 52.037 0.003 0.000 0.871 125 A CB 0.418 19.390 19.000 -0.047 0.000 1.166 125 A HN 0.772 nan 8.150 nan 0.000 0.522 126 C N 3.181 122.494 119.300 0.023 0.000 2.365 126 C HA 0.774 5.121 4.460 -0.190 0.000 0.351 126 C C 0.456 175.433 174.990 -0.021 0.000 1.240 126 C CA -0.392 58.628 59.018 0.003 0.000 2.062 126 C CB -0.602 27.144 27.740 0.009 0.000 2.387 126 C HN 0.783 nan 8.230 nan 0.000 0.537 127 I N -0.004 120.547 120.570 -0.031 0.000 3.191 127 I HA 1.013 5.069 4.170 -0.190 0.000 0.313 127 I C -0.278 175.808 176.117 -0.053 0.000 1.193 127 I CA -0.569 60.723 61.300 -0.013 0.000 0.968 127 I CB 2.222 40.242 38.000 0.033 0.000 1.262 127 I HN 0.877 nan 8.210 nan 0.000 0.456 128 G N 2.070 110.868 108.800 -0.004 0.000 2.343 128 G HA2 0.308 4.154 3.960 -0.190 0.000 0.298 128 G HA3 0.308 4.154 3.960 -0.190 0.000 0.298 128 G C -1.669 173.242 174.900 0.018 0.000 1.644 128 G CA -0.622 44.441 45.100 -0.062 0.000 0.958 128 G HN 1.029 nan 8.290 nan 0.000 0.702 129 E N 0.334 120.595 120.200 0.101 0.000 2.280 129 E HA 0.697 4.934 4.350 -0.190 0.000 0.264 129 E C 0.643 177.343 176.600 0.167 0.000 1.064 129 E CA 0.014 56.508 56.400 0.156 0.000 0.900 129 E CB 1.052 30.893 29.700 0.235 0.000 1.123 129 E HN 0.910 nan 8.360 nan 0.000 0.418 130 T N -1.013 113.649 114.554 0.179 0.000 2.810 130 T HA 0.186 4.422 4.350 -0.190 0.000 0.277 130 T C 1.282 176.170 174.700 0.314 0.000 0.973 130 T CA -0.506 61.705 62.100 0.185 0.000 0.949 130 T CB 0.629 69.548 68.868 0.085 0.000 1.075 130 T HN 0.394 nan 8.240 nan 0.000 0.537 131 L N 0.677 122.048 121.223 0.246 0.000 2.012 131 L HA -0.079 4.147 4.340 -0.190 0.000 0.210 131 L C 2.729 179.599 176.870 -0.000 0.000 1.073 131 L CA 1.816 56.704 54.840 0.081 0.000 0.748 131 L CB -1.133 40.935 42.059 0.015 0.000 0.891 131 L HN 0.635 nan 8.230 nan 0.000 0.431 132 Q N -0.109 119.703 119.800 0.020 0.000 2.084 132 Q HA -0.218 4.008 4.340 -0.190 0.000 0.202 132 Q C 2.185 178.200 176.000 0.024 0.000 0.978 132 Q CA 1.992 57.798 55.803 0.005 0.000 0.844 132 Q CB -0.349 28.392 28.738 0.006 0.000 0.898 132 Q HN 0.675 nan 8.270 nan 0.000 0.426 133 E N 0.427 120.664 120.200 0.061 0.000 2.077 133 E HA -0.176 4.060 4.350 -0.190 0.000 0.193 133 E C 2.113 178.763 176.600 0.083 0.000 0.989 133 E CA 0.891 57.336 56.400 0.075 0.000 0.800 133 E CB -0.116 29.644 29.700 0.099 0.000 0.746 133 E HN 0.193 nan 8.360 nan 0.000 0.452 134 R N 1.314 121.882 120.500 0.113 0.000 2.073 134 R HA -0.184 4.042 4.340 -0.190 0.000 0.234 134 R C 1.937 178.232 176.300 -0.009 0.000 1.134 134 R CA 1.731 57.883 56.100 0.087 0.000 0.952 134 R CB 0.011 30.354 30.300 0.071 0.000 0.850 134 R HN 0.161 nan 8.270 nan 0.000 0.433 135 E N -0.018 120.150 120.200 -0.054 0.000 2.110 135 E HA -0.129 4.108 4.350 -0.190 0.000 0.193 135 E C 1.478 178.059 176.600 -0.032 0.000 0.988 135 E CA 1.542 57.901 56.400 -0.068 0.000 0.804 135 E CB 0.045 29.697 29.700 -0.079 0.000 0.745 135 E HN 0.457 nan 8.360 nan 0.000 0.458 136 S N -0.598 115.096 115.700 -0.010 0.000 2.634 136 S HA 0.272 4.629 4.470 -0.190 0.000 0.221 136 S C 1.343 175.949 174.600 0.010 0.000 0.952 136 S CA 0.103 58.303 58.200 -0.001 0.000 0.930 136 S CB 0.547 63.749 63.200 0.005 0.000 0.780 136 S HN 0.358 nan 8.310 nan 0.000 0.498 137 G N 2.089 110.898 108.800 0.015 0.000 2.160 137 G HA2 -0.290 3.557 3.960 -0.190 0.000 0.251 137 G HA3 -0.290 3.557 3.960 -0.190 0.000 0.251 137 G C 0.501 175.422 174.900 0.035 0.000 1.008 137 G CA 0.186 45.300 45.100 0.024 0.000 0.724 137 G HN 0.584 nan 8.290 nan 0.000 0.514 138 R N -0.348 120.178 120.500 0.044 0.000 2.466 138 R HA 0.224 4.450 4.340 -0.190 0.000 0.279 138 R C 2.049 178.388 176.300 0.065 0.000 0.976 138 R CA 0.495 56.623 56.100 0.047 0.000 1.081 138 R CB 0.031 30.355 30.300 0.040 0.000 1.215 138 R HN 0.320 nan 8.270 nan 0.000 0.546 139 T N 1.264 115.871 114.554 0.088 0.000 2.652 139 T HA -0.214 4.022 4.350 -0.190 0.000 0.267 139 T C 2.106 176.856 174.700 0.082 0.000 1.039 139 T CA 1.811 63.986 62.100 0.125 0.000 1.153 139 T CB -0.127 68.837 68.868 0.161 0.000 0.863 139 T HN 0.399 nan 8.240 nan 0.000 0.428 140 A N 0.932 123.782 122.820 0.051 0.000 1.865 140 A HA -0.083 4.123 4.320 -0.190 0.000 0.217 140 A C 2.612 180.195 177.584 -0.001 0.000 1.191 140 A CA 1.892 53.940 52.037 0.019 0.000 0.623 140 A CB -1.273 17.741 19.000 0.023 0.000 0.826 140 A HN 0.363 nan 8.150 nan 0.000 0.444 141 V N -0.480 119.441 119.914 0.012 0.000 2.407 141 V HA -0.163 3.843 4.120 -0.190 0.000 0.248 141 V C 2.321 178.408 176.094 -0.012 0.000 1.055 141 V CA 2.394 64.694 62.300 -0.001 0.000 1.049 141 V CB -0.388 31.445 31.823 0.016 0.000 0.662 141 V HN 0.296 nan 8.190 nan 0.000 0.455 142 V N -0.177 119.746 119.914 0.014 0.000 2.270 142 V HA -0.179 3.828 4.120 -0.190 0.000 0.245 142 V C 2.526 178.618 176.094 -0.003 0.000 1.043 142 V CA 2.240 64.552 62.300 0.020 0.000 1.014 142 V CB -0.228 31.629 31.823 0.058 0.000 0.645 142 V HN 0.466 nan 8.190 nan 0.000 0.447 143 V N -0.283 119.636 119.914 0.008 0.000 2.453 143 V HA -0.178 3.829 4.120 -0.190 0.000 0.247 143 V C 2.194 178.206 176.094 -0.137 0.000 1.048 143 V CA 1.605 63.901 62.300 -0.005 0.000 1.049 143 V CB -0.450 31.412 31.823 0.064 0.000 0.672 143 V HN 0.439 nan 8.190 nan 0.000 0.457 144 L N -0.484 120.616 121.223 -0.205 0.000 2.217 144 L HA -0.099 4.128 4.340 -0.190 0.000 0.211 144 L C 2.509 179.106 176.870 -0.454 0.000 1.107 144 L CA 1.363 55.923 54.840 -0.466 0.000 0.783 144 L CB -0.866 40.942 42.059 -0.418 0.000 0.919 144 L HN 0.346 nan 8.230 nan 0.000 0.442 145 T N -0.841 113.583 114.554 -0.217 0.000 2.812 145 T HA -0.153 4.083 4.350 -0.190 0.000 0.264 145 T C 1.909 176.532 174.700 -0.128 0.000 1.042 145 T CA 1.070 63.089 62.100 -0.135 0.000 1.140 145 T CB -0.054 68.781 68.868 -0.055 0.000 0.870 145 T HN 0.361 nan 8.240 nan 0.000 0.445 146 Q N 0.346 120.080 119.800 -0.110 0.000 2.030 146 Q HA -0.023 4.203 4.340 -0.190 0.000 0.204 146 Q C 2.348 178.285 176.000 -0.105 0.000 0.986 146 Q CA 1.362 57.119 55.803 -0.076 0.000 0.843 146 Q CB -0.317 28.397 28.738 -0.041 0.000 0.904 146 Q HN 0.457 nan 8.270 nan 0.000 0.420 147 I N 0.260 120.717 120.570 -0.188 0.000 2.439 147 I HA -0.194 3.863 4.170 -0.190 0.000 0.251 147 I C 2.083 178.075 176.117 -0.208 0.000 1.139 147 I CA 0.650 61.845 61.300 -0.175 0.000 1.438 147 I CB -0.073 37.814 38.000 -0.188 0.000 1.085 147 I HN 0.152 nan 8.210 nan 0.000 0.427 148 A N 0.759 123.332 122.820 -0.412 0.000 1.902 148 A HA -0.188 4.018 4.320 -0.190 0.000 0.217 148 A C 2.477 180.105 177.584 0.073 0.000 1.181 148 A CA 1.712 53.665 52.037 -0.139 0.000 0.623 148 A CB -0.938 17.999 19.000 -0.106 0.000 0.818 148 A HN 0.533 nan 8.150 nan 0.000 0.443 149 A N -0.117 122.707 122.820 0.006 0.000 1.902 149 A HA -0.105 4.101 4.320 -0.190 0.000 0.217 149 A C 2.132 179.741 177.584 0.041 0.000 1.181 149 A CA 1.599 53.653 52.037 0.028 0.000 0.623 149 A CB -0.590 18.410 19.000 -0.001 0.000 0.818 149 A HN 0.501 nan 8.150 nan 0.000 0.443 150 I N -0.360 120.228 120.570 0.030 0.000 2.142 150 I HA -0.266 3.790 4.170 -0.190 0.000 0.240 150 I C 2.987 179.148 176.117 0.073 0.000 1.078 150 I CA 1.100 62.406 61.300 0.009 0.000 1.343 150 I CB -0.319 37.663 38.000 -0.030 0.000 1.046 150 I HN 0.348 nan 8.210 nan 0.000 0.405 151 A N 0.402 123.381 122.820 0.266 0.000 1.940 151 A HA -0.279 3.928 4.320 -0.190 0.000 0.219 151 A C 2.347 180.122 177.584 0.317 0.000 1.176 151 A CA 1.837 54.173 52.037 0.499 0.000 0.631 151 A CB -0.607 18.899 19.000 0.844 0.000 0.814 151 A HN 0.353 nan 8.150 nan 0.000 0.446 152 K N -0.606 119.931 120.400 0.229 0.000 2.218 152 K HA -0.176 4.030 4.320 -0.190 0.000 0.205 152 K C 1.036 177.696 176.600 0.099 0.000 1.046 152 K CA 1.460 57.838 56.287 0.152 0.000 0.933 152 K CB 0.004 32.573 32.500 0.114 0.000 0.728 152 K HN 0.247 nan 8.250 nan 0.000 0.454 153 K N 0.011 120.453 120.400 0.069 0.000 2.358 153 K HA 0.196 4.403 4.320 -0.190 0.000 0.197 153 K C 0.373 176.975 176.600 0.003 0.000 1.025 153 K CA 0.140 56.440 56.287 0.023 0.000 1.104 153 K CB 0.546 33.042 32.500 -0.006 0.000 0.855 153 K HN 0.143 nan 8.250 nan 0.000 0.531 154 L N 1.313 122.551 121.223 0.024 0.000 2.286 154 L HA 0.419 4.646 4.340 -0.190 0.000 0.265 154 L C 0.164 177.093 176.870 0.099 0.000 1.012 154 L CA -1.001 53.831 54.840 -0.014 0.000 0.818 154 L CB 1.549 43.485 42.059 -0.205 0.000 1.337 154 L HN -0.092 nan 8.230 nan 0.000 0.438 155 K N -0.164 120.293 120.400 0.094 0.000 2.350 155 K HA 0.398 4.604 4.320 -0.190 0.000 0.241 155 K C 0.141 176.898 176.600 0.263 0.000 0.994 155 K CA -0.912 55.468 56.287 0.154 0.000 0.839 155 K CB 2.421 34.972 32.500 0.085 0.000 1.244 155 K HN 0.418 nan 8.250 nan 0.000 0.443 156 K N 0.639 121.182 120.400 0.240 0.000 2.044 156 K HA -0.239 3.967 4.320 -0.190 0.000 0.210 156 K C 1.923 178.684 176.600 0.269 0.000 1.049 156 K CA 2.137 58.584 56.287 0.267 0.000 0.927 156 K CB -0.541 32.017 32.500 0.097 0.000 0.713 156 K HN 0.700 nan 8.250 nan 0.000 0.443 157 A N 1.353 124.265 122.820 0.153 0.000 1.986 157 A HA -0.214 3.993 4.320 -0.190 0.000 0.220 157 A C 1.616 179.262 177.584 0.104 0.000 1.171 157 A CA 2.107 54.208 52.037 0.106 0.000 0.640 157 A CB -0.570 18.465 19.000 0.059 0.000 0.811 157 A HN 0.426 nan 8.150 nan 0.000 0.451 158 D N -1.474 118.979 120.400 0.089 0.000 2.263 158 D HA -0.139 4.387 4.640 -0.190 0.000 0.208 158 D C 1.401 177.639 176.300 -0.103 0.000 0.971 158 D CA 0.746 54.720 54.000 -0.042 0.000 0.867 158 D CB -0.319 40.403 40.800 -0.130 0.000 0.929 158 D HN 0.760 nan 8.370 nan 0.000 0.492 159 W N 1.515 122.816 121.300 0.001 0.000 2.465 159 W HA 0.045 4.725 4.660 0.034 0.000 0.268 159 W C 2.430 178.945 176.519 -0.006 0.000 1.242 159 W CA 0.753 58.101 57.345 0.006 0.000 1.248 159 W CB -0.307 29.164 29.460 0.019 0.000 1.118 159 W HN -0.082 nan 8.180 nan 0.000 0.587 160 A N 0.316 123.234 122.820 0.163 0.000 2.024 160 A HA -0.180 4.027 4.320 -0.190 0.000 0.220 160 A C 1.876 179.458 177.584 -0.004 0.000 1.164 160 A CA 1.389 53.473 52.037 0.078 0.000 0.643 160 A CB -0.333 18.699 19.000 0.053 0.000 0.806 160 A HN 0.049 nan 8.150 nan 0.000 0.451 161 K N -0.635 119.727 120.400 -0.062 0.000 2.404 161 K HA 0.275 4.481 4.320 -0.190 0.000 0.194 161 K C -0.225 176.252 176.600 -0.206 0.000 1.023 161 K CA 0.146 56.338 56.287 -0.158 0.000 1.094 161 K CB 0.207 32.615 32.500 -0.153 0.000 0.841 161 K HN 0.305 nan 8.250 nan 0.000 0.523 162 V N 1.297 121.130 119.914 -0.135 0.000 2.581 162 V HA 0.405 4.411 4.120 -0.190 0.000 0.303 162 V C -0.237 175.854 176.094 -0.006 0.000 1.041 162 V CA -0.961 61.253 62.300 -0.143 0.000 0.907 162 V CB 2.385 34.013 31.823 -0.324 0.000 0.994 162 V HN -0.236 nan 8.190 nan 0.000 0.442 163 V N 4.783 124.702 119.914 0.009 0.000 2.709 163 V HA 0.528 4.534 4.120 -0.190 0.000 0.308 163 V C -0.768 175.385 176.094 0.099 0.000 1.062 163 V CA -0.590 61.773 62.300 0.104 0.000 0.901 163 V CB 2.192 34.118 31.823 0.172 0.000 1.003 163 V HN 0.579 nan 8.190 nan 0.000 0.425 164 I N 3.368 124.012 120.570 0.124 0.000 2.354 164 I HA 0.614 4.670 4.170 -0.190 0.000 0.292 164 I C 0.448 176.613 176.117 0.081 0.000 0.989 164 I CA -0.392 60.968 61.300 0.100 0.000 1.188 164 I CB 1.589 39.663 38.000 0.123 0.000 1.342 164 I HN 0.751 nan 8.210 nan 0.000 0.457 165 A N 7.235 130.096 122.820 0.068 0.000 2.273 165 A HA 0.336 4.542 4.320 -0.190 0.000 0.320 165 A C -0.918 176.673 177.584 0.012 0.000 1.358 165 A CA -0.467 51.602 52.037 0.055 0.000 0.910 165 A CB 0.064 19.102 19.000 0.063 0.000 1.159 165 A HN 0.565 nan 8.150 nan 0.000 0.526 166 Y N 2.405 122.643 120.300 -0.103 0.000 2.436 166 Y HA 0.415 4.848 4.550 -0.195 0.000 0.343 166 Y C -0.097 175.721 175.900 -0.137 0.000 1.008 166 Y CA -0.074 57.959 58.100 -0.111 0.000 1.241 166 Y CB 0.534 38.889 38.460 -0.174 0.000 1.153 166 Y HN 0.670 nan 8.280 nan 0.000 0.521 167 E N 8.889 128.544 120.200 -0.908 0.000 2.255 167 E HA 0.276 4.512 4.350 -0.190 0.000 0.256 167 E C -2.770 173.270 176.600 -0.934 0.000 0.887 167 E CA -2.371 53.486 56.400 -0.904 0.000 0.782 167 E CB 1.546 30.921 29.700 -0.542 0.000 1.214 167 E HN 0.475 nan 8.360 nan 0.000 0.417 168 P HA -0.026 nan 4.420 nan 0.000 0.271 168 P C 0.843 177.653 177.300 -0.817 0.000 1.220 168 P CA -0.117 62.421 63.100 -0.937 0.000 0.768 168 P CB 0.984 31.762 31.700 -1.537 0.000 0.848 169 V N 3.605 123.239 119.914 -0.467 0.000 2.515 169 V HA -0.168 3.838 4.120 -0.190 0.000 0.250 169 V C 1.796 177.772 176.094 -0.198 0.000 1.058 169 V CA 1.474 63.632 62.300 -0.236 0.000 1.064 169 V CB -1.260 30.522 31.823 -0.069 0.000 0.675 169 V HN 0.735 nan 8.190 nan 0.000 0.461 170 W N 0.402 121.667 121.300 -0.058 0.000 2.699 170 W HA 0.200 4.748 4.660 -0.188 0.000 0.249 170 W C 1.798 178.310 176.519 -0.012 0.000 1.280 170 W CA 0.766 58.083 57.345 -0.046 0.000 1.345 170 W CB -0.686 28.760 29.460 -0.023 0.000 1.128 170 W HN 0.305 nan 8.180 nan 0.000 0.642 171 A N 0.980 123.562 122.820 -0.397 0.000 2.197 171 A HA 0.227 4.433 4.320 -0.190 0.000 0.210 171 A C 0.985 178.477 177.584 -0.153 0.000 1.180 171 A CA -0.195 51.673 52.037 -0.282 0.000 0.846 171 A CB -0.490 18.146 19.000 -0.606 0.000 0.884 171 A HN 0.153 nan 8.150 nan 0.000 0.487 172 I N 1.091 121.555 120.570 -0.176 0.000 2.483 172 I HA 0.278 4.334 4.170 -0.190 0.000 0.291 172 I C 1.492 177.608 176.117 -0.002 0.000 1.112 172 I CA 0.993 62.245 61.300 -0.080 0.000 1.350 172 I CB 0.012 37.973 38.000 -0.066 0.000 1.419 172 I HN 0.447 nan 8.210 nan 0.000 0.523 173 G N 4.222 113.029 108.800 0.013 0.000 2.184 173 G HA2 -0.339 3.507 3.960 -0.190 0.000 0.264 173 G HA3 -0.339 3.507 3.960 -0.190 0.000 0.264 173 G C 0.812 175.727 174.900 0.025 0.000 0.975 173 G CA 0.725 45.839 45.100 0.023 0.000 0.642 173 G HN 0.672 nan 8.290 nan 0.000 0.536 174 T N -2.748 111.826 114.554 0.035 0.000 3.022 174 T HA 0.452 4.688 4.350 -0.190 0.000 0.250 174 T C 2.407 177.143 174.700 0.060 0.000 1.060 174 T CA 1.567 63.696 62.100 0.048 0.000 1.013 174 T CB 0.514 69.427 68.868 0.076 0.000 0.982 174 T HN 2.128 nan 8.240 nan 0.000 0.508 175 G N 1.643 110.481 108.800 0.063 0.000 2.179 175 G HA2 -0.294 3.553 3.960 -0.190 0.000 0.260 175 G HA3 -0.294 3.553 3.960 -0.190 0.000 0.260 175 G C 0.079 175.039 174.900 0.100 0.000 0.977 175 G CA 0.318 45.459 45.100 0.068 0.000 0.641 175 G HN 0.749 nan 8.290 nan 0.000 0.533 176 K N 1.043 121.528 120.400 0.142 0.000 2.290 176 K HA 0.583 4.789 4.320 -0.190 0.000 0.250 176 K C 0.484 177.254 176.600 0.283 0.000 1.092 176 K CA -0.553 55.868 56.287 0.224 0.000 1.006 176 K CB 0.793 33.469 32.500 0.294 0.000 1.549 176 K HN 0.143 nan 8.250 nan 0.000 0.436 177 V N 3.252 123.302 119.914 0.226 0.000 2.811 177 V HA 0.317 4.324 4.120 -0.190 0.000 0.302 177 V C 0.168 176.456 176.094 0.324 0.000 1.063 177 V CA -0.182 62.261 62.300 0.239 0.000 1.088 177 V CB 0.965 32.886 31.823 0.163 0.000 0.982 177 V HN 0.875 nan 8.190 nan 0.000 0.485 178 A N 4.528 127.535 122.820 0.312 0.000 2.445 178 A HA 0.494 4.700 4.320 -0.190 0.000 0.242 178 A C 0.637 178.273 177.584 0.087 0.000 1.075 178 A CA 0.377 52.612 52.037 0.331 0.000 0.777 178 A CB -0.042 19.147 19.000 0.315 0.000 1.013 178 A HN 1.250 nan 8.150 nan 0.000 0.493 179 T N 0.140 114.764 114.554 0.118 0.000 2.868 179 T HA 0.351 4.587 4.350 -0.190 0.000 0.292 179 T C -1.879 172.800 174.700 -0.034 0.000 1.028 179 T CA -1.131 60.989 62.100 0.034 0.000 1.059 179 T CB 0.574 69.472 68.868 0.051 0.000 0.991 179 T HN 0.358 nan 8.240 nan 0.000 0.531 180 P HA -0.206 nan 4.420 nan 0.000 0.217 180 P C 1.913 179.179 177.300 -0.057 0.000 1.151 180 P CA 1.226 64.281 63.100 -0.075 0.000 0.849 180 P CB -0.013 31.661 31.700 -0.043 0.000 0.787 181 Q N -0.306 119.483 119.800 -0.019 0.000 2.119 181 Q HA -0.170 4.056 4.340 -0.190 0.000 0.201 181 Q C 2.037 178.047 176.000 0.018 0.000 0.972 181 Q CA 1.466 57.267 55.803 -0.004 0.000 0.847 181 Q CB -1.127 27.614 28.738 0.006 0.000 0.903 181 Q HN 0.432 nan 8.270 nan 0.000 0.433 182 Q N 0.729 120.562 119.800 0.054 0.000 2.049 182 Q HA 0.022 4.248 4.340 -0.190 0.000 0.198 182 Q C 2.240 178.320 176.000 0.133 0.000 0.971 182 Q CA 1.332 57.212 55.803 0.129 0.000 0.833 182 Q CB -0.174 28.710 28.738 0.244 0.000 0.896 182 Q HN 0.504 nan 8.270 nan 0.000 0.434 183 A N 0.732 123.591 122.820 0.065 0.000 1.933 183 A HA -0.267 3.940 4.320 -0.190 0.000 0.218 183 A C 2.023 179.566 177.584 -0.068 0.000 1.175 183 A CA 1.754 53.813 52.037 0.036 0.000 0.628 183 A CB -0.476 18.342 19.000 -0.303 0.000 0.814 183 A HN 0.259 nan 8.150 nan 0.000 0.444 184 Q N 0.142 119.885 119.800 -0.095 0.000 2.049 184 Q HA -0.149 4.078 4.340 -0.190 0.000 0.198 184 Q C 1.950 177.941 176.000 -0.015 0.000 0.971 184 Q CA 2.160 57.913 55.803 -0.083 0.000 0.833 184 Q CB -0.478 28.215 28.738 -0.075 0.000 0.896 184 Q HN 0.722 nan 8.270 nan 0.000 0.434 185 E N -0.629 119.568 120.200 -0.005 0.000 2.049 185 E HA -0.271 3.965 4.350 -0.190 0.000 0.198 185 E C 1.731 178.316 176.600 -0.025 0.000 1.007 185 E CA 1.392 57.792 56.400 0.001 0.000 0.809 185 E CB -0.273 29.438 29.700 0.018 0.000 0.749 185 E HN 0.455 nan 8.360 nan 0.000 0.450 186 A N 0.459 123.233 122.820 -0.076 0.000 1.858 186 A HA -0.218 3.988 4.320 -0.190 0.000 0.216 186 A C 1.879 179.332 177.584 -0.219 0.000 1.190 186 A CA 1.992 53.852 52.037 -0.295 0.000 0.617 186 A CB -0.976 17.509 19.000 -0.858 0.000 0.827 186 A HN 0.358 nan 8.150 nan 0.000 0.443 187 H N -0.254 118.674 119.070 -0.238 0.000 2.353 187 H HA 0.058 4.504 4.556 -0.183 0.000 0.300 187 H C 2.435 177.729 175.328 -0.057 0.000 1.090 187 H CA 1.455 57.441 56.048 -0.102 0.000 1.327 187 H CB -0.406 29.335 29.762 -0.035 0.000 1.383 187 H HN 0.505 nan 8.280 nan 0.000 0.508 188 A N 0.785 123.650 122.820 0.075 0.000 1.902 188 A HA -0.125 4.081 4.320 -0.190 0.000 0.217 188 A C 2.283 179.885 177.584 0.031 0.000 1.181 188 A CA 1.823 53.884 52.037 0.039 0.000 0.623 188 A CB -0.813 18.198 19.000 0.019 0.000 0.818 188 A HN 0.449 nan 8.150 nan 0.000 0.443 189 L N -1.881 119.352 121.223 0.016 0.000 2.156 189 L HA 0.063 4.290 4.340 -0.190 0.000 0.208 189 L C 2.139 179.050 176.870 0.068 0.000 1.095 189 L CA 1.387 56.249 54.840 0.037 0.000 0.770 189 L CB -0.736 41.334 42.059 0.019 0.000 0.914 189 L HN 0.269 nan 8.230 nan 0.000 0.439 190 I N -0.050 120.531 120.570 0.019 0.000 2.142 190 I HA -0.239 3.818 4.170 -0.190 0.000 0.240 190 I C 3.031 179.223 176.117 0.126 0.000 1.078 190 I CA 1.597 62.924 61.300 0.045 0.000 1.343 190 I CB -0.334 37.644 38.000 -0.038 0.000 1.046 190 I HN 0.299 nan 8.210 nan 0.000 0.405 191 R N 0.261 120.804 120.500 0.073 0.000 2.075 191 R HA -0.165 4.062 4.340 -0.190 0.000 0.232 191 R C 2.555 178.880 176.300 0.042 0.000 1.126 191 R CA 1.637 57.769 56.100 0.054 0.000 0.963 191 R CB -0.212 30.110 30.300 0.036 0.000 0.858 191 R HN 0.207 nan 8.270 nan 0.000 0.435 192 S N -0.288 115.445 115.700 0.054 0.000 2.370 192 S HA -0.213 4.143 4.470 -0.190 0.000 0.226 192 S C 1.508 176.139 174.600 0.051 0.000 1.033 192 S CA 1.525 59.746 58.200 0.036 0.000 1.011 192 S CB -0.351 62.875 63.200 0.044 0.000 0.852 192 S HN 0.617 nan 8.310 nan 0.000 0.457 193 W N 1.397 122.664 121.300 -0.055 0.000 2.381 193 W HA -0.062 4.458 4.660 -0.233 0.000 0.301 193 W C 1.971 178.428 176.519 -0.102 0.000 1.205 193 W CA 1.302 58.612 57.345 -0.057 0.000 1.285 193 W CB -0.442 29.000 29.460 -0.031 0.000 1.133 193 W HN 0.086 nan 8.180 nan 0.000 0.521 194 V N -0.010 119.981 119.914 0.128 0.000 2.407 194 V HA -0.311 3.696 4.120 -0.190 0.000 0.248 194 V C 2.442 178.328 176.094 -0.346 0.000 1.055 194 V CA 2.063 64.253 62.300 -0.184 0.000 1.049 194 V CB -1.301 30.425 31.823 -0.163 0.000 0.662 194 V HN 0.298 nan 8.190 nan 0.000 0.455 195 S N 0.772 116.343 115.700 -0.214 0.000 2.353 195 S HA -0.220 4.136 4.470 -0.190 0.000 0.222 195 S C 2.287 176.739 174.600 -0.247 0.000 1.035 195 S CA 2.334 60.415 58.200 -0.197 0.000 1.025 195 S CB -0.362 62.769 63.200 -0.116 0.000 0.902 195 S HN 0.817 nan 8.310 nan 0.000 0.440 196 S N -0.418 115.114 115.700 -0.281 0.000 2.436 196 S HA 0.164 4.520 4.470 -0.190 0.000 0.228 196 S C 1.629 175.988 174.600 -0.401 0.000 1.014 196 S CA 0.598 58.625 58.200 -0.288 0.000 0.950 196 S CB -0.203 62.856 63.200 -0.235 0.000 0.784 196 S HN 0.341 nan 8.310 nan 0.000 0.504 197 K N 0.172 120.188 120.400 -0.640 0.000 2.348 197 K HA 0.451 4.657 4.320 -0.190 0.000 0.194 197 K C 1.278 177.558 176.600 -0.534 0.000 1.052 197 K CA 0.309 56.159 56.287 -0.728 0.000 1.004 197 K CB 0.262 31.892 32.500 -1.450 0.000 0.873 197 K HN 0.370 nan 8.250 nan 0.000 0.523 198 I N -1.895 118.366 120.570 -0.516 0.000 4.338 198 I HA 0.340 4.396 4.170 -0.190 0.000 0.315 198 I C 0.589 176.515 176.117 -0.319 0.000 1.262 198 I CA 0.309 61.347 61.300 -0.437 0.000 1.298 198 I CB 0.193 37.755 38.000 -0.730 0.000 1.257 198 I HN 0.048 nan 8.210 nan 0.000 0.444 199 G N 0.798 109.422 108.800 -0.294 0.000 2.326 199 G HA2 0.246 4.092 3.960 -0.190 0.000 0.478 199 G HA3 0.246 4.092 3.960 -0.190 0.000 0.478 199 G C 0.200 174.991 174.900 -0.181 0.000 1.551 199 G CA -0.224 44.757 45.100 -0.200 0.000 0.946 199 G HN 0.156 nan 8.290 nan 0.000 0.671 200 A N 0.403 123.147 122.820 -0.127 0.000 2.067 200 A HA 0.185 4.391 4.320 -0.190 0.000 0.217 200 A C 2.059 179.598 177.584 -0.076 0.000 1.156 200 A CA 2.185 54.164 52.037 -0.098 0.000 0.683 200 A CB -0.342 18.614 19.000 -0.074 0.000 0.808 200 A HN 1.007 nan 8.150 nan 0.000 0.455 201 D N 0.355 120.713 120.400 -0.071 0.000 2.117 201 D HA -0.128 4.398 4.640 -0.190 0.000 0.198 201 D C 1.746 178.019 176.300 -0.046 0.000 0.982 201 D CA 1.569 55.542 54.000 -0.046 0.000 0.828 201 D CB -1.035 39.745 40.800 -0.034 0.000 0.967 201 D HN 0.220 nan 8.370 nan 0.000 0.464 202 V N 1.576 121.436 119.914 -0.090 0.000 2.244 202 V HA -0.174 3.833 4.120 -0.190 0.000 0.244 202 V C 2.888 178.922 176.094 -0.099 0.000 1.042 202 V CA 1.934 64.168 62.300 -0.109 0.000 1.006 202 V CB -1.114 30.544 31.823 -0.275 0.000 0.641 202 V HN 0.370 nan 8.190 nan 0.000 0.446 203 A N 0.634 123.368 122.820 -0.144 0.000 1.927 203 A HA -0.206 4.000 4.320 -0.190 0.000 0.220 203 A C 2.397 179.964 177.584 -0.030 0.000 1.185 203 A CA 2.317 54.300 52.037 -0.089 0.000 0.639 203 A CB -1.360 17.582 19.000 -0.096 0.000 0.820 203 A HN 0.571 nan 8.150 nan 0.000 0.451 204 G N -0.946 107.836 108.800 -0.030 0.000 2.418 204 G HA2 -0.165 3.681 3.960 -0.190 0.000 0.217 204 G HA3 -0.165 3.681 3.960 -0.190 0.000 0.217 204 G C 1.407 176.317 174.900 0.017 0.000 1.158 204 G CA 0.983 46.079 45.100 -0.007 0.000 0.771 204 G HN 0.525 nan 8.290 nan 0.000 0.545 205 E N -0.337 119.879 120.200 0.026 0.000 2.250 205 E HA 0.072 4.308 4.350 -0.190 0.000 0.192 205 E C 0.906 177.555 176.600 0.081 0.000 0.986 205 E CA -0.427 56.005 56.400 0.053 0.000 0.849 205 E CB -0.187 29.548 29.700 0.058 0.000 0.797 205 E HN 0.336 nan 8.360 nan 0.000 0.482 206 L N 2.555 123.832 121.223 0.089 0.000 2.559 206 L HA -0.023 4.204 4.340 -0.190 0.000 0.274 206 L C -0.170 176.773 176.870 0.121 0.000 1.205 206 L CA 0.276 55.197 54.840 0.136 0.000 0.907 206 L CB 0.279 42.427 42.059 0.148 0.000 1.153 206 L HN -0.275 nan 8.230 nan 0.000 0.490 207 R N 5.963 126.546 120.500 0.139 0.000 2.242 207 R HA 0.407 4.633 4.340 -0.190 0.000 0.334 207 R C -0.724 175.655 176.300 0.131 0.000 1.071 207 R CA 0.176 56.356 56.100 0.134 0.000 0.922 207 R CB 0.014 30.407 30.300 0.155 0.000 1.023 207 R HN 0.593 nan 8.270 nan 0.000 0.458 208 I N 5.413 126.051 120.570 0.114 0.000 2.312 208 I HA 0.240 4.297 4.170 -0.190 0.000 0.290 208 I C -0.165 176.047 176.117 0.158 0.000 1.008 208 I CA -0.484 60.856 61.300 0.067 0.000 1.226 208 I CB 0.671 38.645 38.000 -0.044 0.000 1.371 208 I HN 0.279 nan 8.210 nan 0.000 0.468 209 L N 6.094 127.408 121.223 0.151 0.000 2.343 209 L HA 0.423 4.649 4.340 -0.190 0.000 0.275 209 L C -0.587 176.526 176.870 0.405 0.000 1.056 209 L CA -0.899 54.074 54.840 0.221 0.000 0.804 209 L CB 1.123 43.275 42.059 0.154 0.000 1.203 209 L HN 0.460 nan 8.230 nan 0.000 0.440 210 Y N 0.990 121.506 120.300 0.361 0.000 2.323 210 Y HA 0.667 5.104 4.550 -0.189 0.000 0.331 210 Y C 0.184 176.299 175.900 0.359 0.000 1.092 210 Y CA -0.363 58.006 58.100 0.447 0.000 1.150 210 Y CB 1.674 40.373 38.460 0.399 0.000 1.200 210 Y HN 0.559 nan 8.280 nan 0.000 0.472 211 G N 1.571 109.830 108.800 -0.902 0.000 2.660 211 G HA2 0.547 4.393 3.960 -0.190 0.000 0.294 211 G HA3 0.547 4.393 3.960 -0.190 0.000 0.294 211 G C -0.740 173.605 174.900 -0.924 0.000 1.369 211 G CA -0.699 43.997 45.100 -0.673 0.000 0.912 211 G HN 1.410 nan 8.290 nan 0.000 0.479 212 G N -0.571 107.998 108.800 -0.385 0.000 2.730 212 G HA2 0.372 4.218 3.960 -0.190 0.000 0.644 212 G HA3 0.372 4.218 3.960 -0.190 0.000 0.644 212 G C 0.425 175.335 174.900 0.015 0.000 1.168 212 G CA 0.249 45.206 45.100 -0.238 0.000 1.240 212 G HN 1.927 nan 8.290 nan 0.000 0.551 213 S N -2.116 113.612 115.700 0.046 0.000 3.476 213 S HA -0.237 4.119 4.470 -0.190 0.000 0.309 213 S C 1.076 175.750 174.600 0.123 0.000 1.222 213 S CA 0.812 59.066 58.200 0.089 0.000 0.922 213 S CB -1.577 61.680 63.200 0.094 0.000 1.023 213 S HN 1.956 nan 8.310 nan 0.000 0.591 214 V N 2.520 122.525 119.914 0.151 0.000 2.599 214 V HA 0.313 4.319 4.120 -0.190 0.000 0.300 214 V C 0.649 176.746 176.094 0.004 0.000 1.034 214 V CA 0.492 62.836 62.300 0.074 0.000 1.115 214 V CB 0.247 32.093 31.823 0.038 0.000 0.934 214 V HN 0.761 nan 8.190 nan 0.000 0.485 215 N N 2.990 121.662 118.700 -0.047 0.000 3.229 215 N HA 0.565 5.192 4.740 -0.190 0.000 0.315 215 N C 0.963 176.418 175.510 -0.092 0.000 1.520 215 N CA -0.222 52.804 53.050 -0.040 0.000 0.769 215 N CB 0.900 39.386 38.487 -0.003 0.000 1.766 215 N HN 0.385 nan 8.380 nan 0.000 0.618 216 G N -0.003 108.762 108.800 -0.059 0.000 2.514 216 G HA2 -0.373 3.474 3.960 -0.190 0.000 0.217 216 G HA3 -0.373 3.474 3.960 -0.190 0.000 0.217 216 G C 1.118 175.976 174.900 -0.071 0.000 1.198 216 G CA 1.613 46.671 45.100 -0.070 0.000 0.780 216 G HN 0.841 nan 8.290 nan 0.000 0.565 217 K N 1.544 121.918 120.400 -0.043 0.000 2.002 217 K HA -0.190 4.017 4.320 -0.190 0.000 0.209 217 K C 2.197 178.774 176.600 -0.038 0.000 1.048 217 K CA 2.011 58.279 56.287 -0.031 0.000 0.930 217 K CB -0.630 31.862 32.500 -0.014 0.000 0.714 217 K HN 0.412 nan 8.250 nan 0.000 0.438 218 N N 1.376 120.048 118.700 -0.046 0.000 2.309 218 N HA -0.096 4.531 4.740 -0.190 0.000 0.182 218 N C 1.807 177.270 175.510 -0.079 0.000 1.018 218 N CA 1.419 54.441 53.050 -0.045 0.000 0.876 218 N CB -0.382 38.090 38.487 -0.024 0.000 0.972 218 N HN 0.362 nan 8.380 nan 0.000 0.434 219 A N 1.005 123.719 122.820 -0.176 0.000 1.902 219 A HA -0.108 4.098 4.320 -0.190 0.000 0.217 219 A C 2.348 179.928 177.584 -0.006 0.000 1.181 219 A CA 1.652 53.473 52.037 -0.359 0.000 0.623 219 A CB -0.717 17.898 19.000 -0.643 0.000 0.818 219 A HN 0.395 nan 8.150 nan 0.000 0.443 220 R N -0.624 119.886 120.500 0.017 0.000 2.090 220 R HA -0.068 4.158 4.340 -0.190 0.000 0.228 220 R C 2.030 178.413 176.300 0.138 0.000 1.110 220 R CA 2.117 58.279 56.100 0.104 0.000 0.973 220 R CB -0.854 29.462 30.300 0.027 0.000 0.869 220 R HN 0.429 nan 8.270 nan 0.000 0.440 221 T N 1.228 115.828 114.554 0.076 0.000 2.746 221 T HA -0.118 4.119 4.350 -0.190 0.000 0.267 221 T C 1.726 176.470 174.700 0.072 0.000 1.039 221 T CA 1.585 63.719 62.100 0.056 0.000 1.142 221 T CB -0.196 68.684 68.868 0.020 0.000 0.866 221 T HN 0.147 nan 8.240 nan 0.000 0.444 222 L N -0.575 120.714 121.223 0.109 0.000 2.046 222 L HA -0.096 4.130 4.340 -0.190 0.000 0.208 222 L C 2.387 179.375 176.870 0.197 0.000 1.077 222 L CA 1.509 56.429 54.840 0.133 0.000 0.747 222 L CB -0.548 41.646 42.059 0.225 0.000 0.896 222 L HN 0.237 nan 8.230 nan 0.000 0.432 223 Y N 0.402 120.880 120.300 0.296 0.000 2.274 223 Y HA -0.275 4.161 4.550 -0.191 0.000 0.290 223 Y C 2.656 178.579 175.900 0.038 0.000 1.145 223 Y CA 1.202 59.392 58.100 0.149 0.000 1.203 223 Y CB 0.019 38.624 38.460 0.241 0.000 0.984 223 Y HN 0.165 nan 8.280 nan 0.000 0.533 224 Q N 0.346 120.210 119.800 0.106 0.000 2.197 224 Q HA -0.164 4.063 4.340 -0.190 0.000 0.207 224 Q C 0.556 176.506 176.000 -0.083 0.000 0.984 224 Q CA 1.015 56.828 55.803 0.018 0.000 0.869 224 Q CB -0.585 28.176 28.738 0.037 0.000 0.906 224 Q HN 0.428 nan 8.270 nan 0.000 0.426 225 Q N 0.078 119.812 119.800 -0.112 0.000 2.333 225 Q HA -0.082 4.145 4.340 -0.190 0.000 0.299 225 Q C 1.060 176.957 176.000 -0.172 0.000 1.067 225 Q CA 0.365 56.087 55.803 -0.135 0.000 0.943 225 Q CB 0.180 28.822 28.738 -0.160 0.000 1.233 225 Q HN 0.265 nan 8.270 nan 0.000 0.401 226 R N 1.827 122.258 120.500 -0.115 0.000 2.117 226 R HA -0.168 4.058 4.340 -0.190 0.000 0.243 226 R C 0.001 176.239 176.300 -0.104 0.000 1.143 226 R CA 1.704 57.746 56.100 -0.096 0.000 0.968 226 R CB 0.374 30.641 30.300 -0.055 0.000 0.863 226 R HN 0.579 nan 8.270 nan 0.000 0.444 227 D N -0.159 120.185 120.400 -0.094 0.000 2.440 227 D HA 0.093 4.619 4.640 -0.190 0.000 0.216 227 D C -0.670 175.644 176.300 0.023 0.000 1.150 227 D CA 0.054 54.044 54.000 -0.016 0.000 0.832 227 D CB 1.069 41.907 40.800 0.063 0.000 0.992 227 D HN -0.024 nan 8.370 nan 0.000 0.502 228 V N 2.509 122.312 119.914 -0.185 0.000 2.364 228 V HA 0.176 4.182 4.120 -0.190 0.000 0.272 228 V C 0.758 176.642 176.094 -0.350 0.000 1.036 228 V CA -0.463 61.687 62.300 -0.251 0.000 0.880 228 V CB 1.255 32.824 31.823 -0.422 0.000 0.991 228 V HN 0.060 nan 8.190 nan 0.000 0.460 229 N N 4.312 122.947 118.700 -0.107 0.000 2.328 229 N HA 0.401 5.027 4.740 -0.190 0.000 0.247 229 N C 0.559 176.147 175.510 0.130 0.000 1.165 229 N CA 0.636 53.676 53.050 -0.016 0.000 0.873 229 N CB 1.767 40.294 38.487 0.066 0.000 1.125 229 N HN 0.906 nan 8.380 nan 0.000 0.513 230 G N 0.538 109.290 108.800 -0.081 0.000 2.270 230 G HA2 0.068 3.914 3.960 -0.190 0.000 0.268 230 G HA3 0.068 3.914 3.960 -0.190 0.000 0.268 230 G C -1.972 172.500 174.900 -0.714 0.000 1.312 230 G CA -0.978 43.934 45.100 -0.314 0.000 1.050 230 G HN 0.057 nan 8.290 nan 0.000 0.474 231 F N -0.820 119.284 119.950 0.256 0.000 2.591 231 F HA 0.727 5.142 4.527 -0.187 0.000 0.309 231 F C -0.285 175.636 175.800 0.202 0.000 1.098 231 F CA -0.804 57.343 58.000 0.246 0.000 0.937 231 F CB 2.200 41.343 39.000 0.238 0.000 1.250 231 F HN 0.508 nan 8.300 nan 0.000 0.447 232 L N 2.890 124.310 121.223 0.327 0.000 2.287 232 L HA 0.917 5.143 4.340 -0.190 0.000 0.287 232 L C -0.719 176.265 176.870 0.189 0.000 1.022 232 L CA -0.365 54.602 54.840 0.212 0.000 0.814 232 L CB 0.682 42.819 42.059 0.130 0.000 1.217 232 L HN 0.738 nan 8.230 nan 0.000 0.420 233 A N 3.363 126.290 122.820 0.179 0.000 2.498 233 A HA 0.841 5.047 4.320 -0.190 0.000 0.298 233 A C 0.055 177.661 177.584 0.038 0.000 1.075 233 A CA -0.186 51.944 52.037 0.154 0.000 0.714 233 A CB 0.973 20.157 19.000 0.306 0.000 1.299 233 A HN 0.893 nan 8.150 nan 0.000 0.407 239 K N 4.310 124.808 120.400 0.163 0.000 2.575 239 K HA 0.567 4.773 4.320 -0.190 0.000 0.279 239 K C -2.452 174.287 176.600 0.231 0.000 0.969 239 K CA -1.518 54.846 56.287 0.128 0.000 0.868 239 K CB 2.235 34.785 32.500 0.083 0.000 1.457 239 K HN 0.062 nan 8.250 nan 0.000 0.426 240 P HA -0.111 nan 4.420 nan 0.000 0.228 240 P C 0.386 177.814 177.300 0.213 0.000 1.151 240 P CA 0.952 64.149 63.100 0.161 0.000 0.770 240 P CB 0.308 32.044 31.700 0.060 0.000 0.786 241 E N -1.672 118.637 120.200 0.182 0.000 2.347 241 E HA -0.128 4.109 4.350 -0.190 0.000 0.196 241 E C 1.435 178.139 176.600 0.175 0.000 1.008 241 E CA 0.342 56.826 56.400 0.140 0.000 0.852 241 E CB -0.472 29.281 29.700 0.089 0.000 0.783 241 E HN 0.236 nan 8.360 nan 0.000 0.505 242 F N 1.125 121.163 119.950 0.148 0.000 2.192 242 F HA -0.239 4.174 4.527 -0.191 0.000 0.301 242 F C 1.982 177.813 175.800 0.052 0.000 1.079 242 F CA 0.901 58.963 58.000 0.102 0.000 1.303 242 F CB -0.208 38.880 39.000 0.146 0.000 1.024 242 F HN -0.194 nan 8.300 nan 0.000 0.494 243 V N 0.304 120.265 119.914 0.078 0.000 2.392 243 V HA -0.308 3.699 4.120 -0.190 0.000 0.249 243 V C 2.030 178.059 176.094 -0.108 0.000 1.059 243 V CA 2.291 64.586 62.300 -0.009 0.000 1.051 243 V CB -0.640 31.297 31.823 0.189 0.000 0.658 243 V HN 0.289 nan 8.190 nan 0.000 0.455 244 D N -0.384 119.976 120.400 -0.067 0.000 2.234 244 D HA -0.014 4.513 4.640 -0.190 0.000 0.205 244 D C 2.067 178.275 176.300 -0.153 0.000 0.962 244 D CA 0.929 54.880 54.000 -0.080 0.000 0.855 244 D CB 0.019 40.795 40.800 -0.040 0.000 0.951 244 D HN 0.404 nan 8.370 nan 0.000 0.500 245 I N 0.770 121.202 120.570 -0.230 0.000 2.252 245 I HA -0.209 3.848 4.170 -0.190 0.000 0.245 245 I C 2.338 178.272 176.117 -0.305 0.000 1.102 245 I CA 0.620 61.737 61.300 -0.306 0.000 1.385 245 I CB -0.135 37.692 38.000 -0.289 0.000 1.064 245 I HN -0.089 nan 8.210 nan 0.000 0.414 246 I N 0.932 121.202 120.570 -0.500 0.000 2.151 246 I HA -0.354 3.702 4.170 -0.190 0.000 0.243 246 I C 2.441 178.495 176.117 -0.105 0.000 1.080 246 I CA 1.711 62.785 61.300 -0.377 0.000 1.339 246 I CB -0.414 37.309 38.000 -0.462 0.000 1.039 246 I HN 0.164 nan 8.210 nan 0.000 0.409 247 K N 0.612 120.955 120.400 -0.095 0.000 2.148 247 K HA -0.067 4.139 4.320 -0.190 0.000 0.204 247 K C 2.077 178.596 176.600 -0.135 0.000 1.050 247 K CA 1.250 57.508 56.287 -0.048 0.000 0.942 247 K CB -0.218 32.251 32.500 -0.051 0.000 0.724 247 K HN 0.332 nan 8.250 nan 0.000 0.446 248 A N 1.399 124.144 122.820 -0.125 0.000 2.209 248 A HA -0.070 4.136 4.320 -0.190 0.000 0.212 248 A C 1.520 178.980 177.584 -0.206 0.000 1.158 248 A CA 1.245 53.220 52.037 -0.104 0.000 0.742 248 A CB -0.657 18.303 19.000 -0.067 0.000 0.790 248 A HN 0.367 nan 8.150 nan 0.000 0.472 249 T N -1.068 113.281 114.554 -0.342 0.000 3.467 249 T HA 0.431 4.668 4.350 -0.190 0.000 0.232 249 T C 0.097 174.202 174.700 -0.992 0.000 0.876 249 T CA -0.350 61.220 62.100 -0.883 0.000 0.939 249 T CB -0.666 67.972 68.868 -0.384 0.000 1.165 249 T HN 0.616 nan 8.240 nan 0.000 0.615 250 Q N 0.000 119.362 119.800 -0.729 0.000 2.315 250 Q HA 0.000 4.226 4.340 -0.190 0.000 0.214 250 Q CA 0.000 55.576 55.803 -0.378 0.000 1.022 250 Q CB 0.000 28.449 28.738 -0.482 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481