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 2q76_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE TSQSMSGIPS RFSGSGSGTD FTLSINSVET EDFGVYFcQQ SGSWPRTFGG DATA SEQUENCE GTKLDIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.030 121.583 120.570 -0.028 0.000 2.371 2 I HA 0.139 4.309 4.170 0.000 0.000 0.290 2 I C 0.678 176.772 176.117 -0.039 0.000 1.028 2 I CA -0.094 61.181 61.300 -0.041 0.000 1.345 2 I CB 0.761 38.713 38.000 -0.080 0.000 1.407 2 I HN 0.200 nan 8.210 nan 0.000 0.501 3 E N 7.568 127.756 120.200 -0.020 0.000 2.174 3 E HA 0.403 4.753 4.350 0.000 0.000 0.282 3 E C -1.295 175.296 176.600 -0.015 0.000 0.992 3 E CA -0.664 55.731 56.400 -0.009 0.000 0.803 3 E CB 1.044 30.749 29.700 0.008 0.000 1.090 3 E HN 0.531 nan 8.360 nan 0.000 0.396 4 L N 4.493 125.704 121.223 -0.021 0.000 2.262 4 L HA 0.310 4.650 4.340 0.000 0.000 0.288 4 L C -0.298 176.582 176.870 0.016 0.000 1.035 4 L CA -0.552 54.269 54.840 -0.031 0.000 0.820 4 L CB 1.569 43.571 42.059 -0.094 0.000 1.204 4 L HN 0.530 nan 8.230 nan 0.000 0.424 5 T N 3.047 117.622 114.554 0.034 0.000 2.749 5 T HA 0.326 4.676 4.350 0.000 0.000 0.287 5 T C -0.154 174.592 174.700 0.077 0.000 0.970 5 T CA -0.450 61.683 62.100 0.055 0.000 0.980 5 T CB 1.126 70.025 68.868 0.051 0.000 0.924 5 T HN 0.480 nan 8.240 nan 0.000 0.456 6 Q N 1.931 121.784 119.800 0.089 0.000 2.245 6 Q HA 0.652 4.992 4.340 0.000 0.000 0.256 6 Q C -0.393 175.672 176.000 0.107 0.000 0.942 6 Q CA -0.777 55.100 55.803 0.125 0.000 0.896 6 Q CB 1.679 30.503 28.738 0.142 0.000 1.272 6 Q HN 0.792 nan 8.270 nan 0.000 0.442 7 S N 1.299 117.071 115.700 0.120 0.000 2.536 7 S HA 0.693 5.163 4.470 0.000 0.000 0.271 7 S C -2.843 171.804 174.600 0.078 0.000 1.134 7 S CA -1.381 56.869 58.200 0.083 0.000 0.897 7 S CB 2.173 65.414 63.200 0.067 0.000 1.094 7 S HN 0.336 nan 8.310 nan 0.000 0.473 8 P HA 0.415 nan 4.420 nan 0.000 0.278 8 P C 0.751 178.078 177.300 0.045 0.000 1.266 8 P CA -0.516 62.609 63.100 0.042 0.000 0.807 8 P CB 1.010 32.728 31.700 0.029 0.000 1.094 9 A N 1.030 123.872 122.820 0.036 0.000 1.898 9 A HA 0.032 4.352 4.320 0.000 0.000 0.216 9 A C 1.183 178.784 177.584 0.029 0.000 1.181 9 A CA 2.022 54.078 52.037 0.031 0.000 0.620 9 A CB -1.250 17.765 19.000 0.025 0.000 0.819 9 A HN 0.746 nan 8.150 nan 0.000 0.442 10 T N -3.578 110.994 114.554 0.030 0.000 2.906 10 T HA 0.643 4.993 4.350 0.000 0.000 0.295 10 T C -0.989 173.735 174.700 0.040 0.000 1.075 10 T CA -0.690 61.432 62.100 0.038 0.000 1.005 10 T CB 1.699 70.584 68.868 0.028 0.000 1.136 10 T HN 0.474 nan 8.240 nan 0.000 0.498 11 L N 1.362 122.618 121.223 0.056 0.000 2.565 11 L HA 0.607 4.947 4.340 0.000 0.000 0.261 11 L C -1.233 175.682 176.870 0.075 0.000 0.932 11 L CA -0.494 54.376 54.840 0.050 0.000 0.878 11 L CB 2.185 44.262 42.059 0.030 0.000 1.333 11 L HN 0.937 nan 8.230 nan 0.000 0.409 12 S N 3.864 119.609 115.700 0.075 0.000 2.456 12 S HA 0.789 5.259 4.470 0.000 0.000 0.316 12 S C -0.758 173.889 174.600 0.079 0.000 1.089 12 S CA -0.451 57.811 58.200 0.105 0.000 1.101 12 S CB 1.191 64.467 63.200 0.126 0.000 0.995 12 S HN 0.534 nan 8.310 nan 0.000 0.468 13 V N 2.500 122.460 119.914 0.076 0.000 3.001 13 V HA 0.781 4.901 4.120 0.000 0.000 0.314 13 V C -0.266 175.848 176.094 0.034 0.000 1.099 13 V CA -0.731 61.594 62.300 0.042 0.000 0.989 13 V CB 1.559 33.393 31.823 0.019 0.000 1.040 13 V HN 0.681 nan 8.190 nan 0.000 0.434 14 T N 3.850 118.412 114.554 0.013 0.000 2.837 14 T HA 0.521 4.871 4.350 0.000 0.000 0.285 14 T C -2.696 171.997 174.700 -0.011 0.000 0.984 14 T CA -1.071 61.027 62.100 -0.003 0.000 1.049 14 T CB 1.274 70.138 68.868 -0.006 0.000 0.947 14 T HN 0.720 nan 8.240 nan 0.000 0.472 15 P HA 0.159 nan 4.420 nan 0.000 0.261 15 P C 1.057 178.341 177.300 -0.026 0.000 1.173 15 P CA 1.156 64.246 63.100 -0.016 0.000 0.760 15 P CB 0.236 31.927 31.700 -0.015 0.000 0.783 16 G N 1.973 110.751 108.800 -0.037 0.000 2.254 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 16 G C 0.043 174.915 174.900 -0.048 0.000 1.003 16 G CA -0.349 44.725 45.100 -0.042 0.000 0.622 16 G HN 0.493 nan 8.290 nan 0.000 0.507 17 D N 0.887 121.260 120.400 -0.044 0.000 2.382 17 D HA 0.466 5.106 4.640 0.000 0.000 0.240 17 D C 0.566 176.824 176.300 -0.069 0.000 1.146 17 D CA 0.813 54.785 54.000 -0.047 0.000 0.897 17 D CB 1.453 42.231 40.800 -0.035 0.000 1.197 17 D HN 0.232 nan 8.370 nan 0.000 0.432 18 S N 0.605 116.264 115.700 -0.068 0.000 2.499 18 S HA 0.454 4.924 4.470 0.000 0.000 0.279 18 S C -0.610 173.935 174.600 -0.092 0.000 1.219 18 S CA -0.696 57.452 58.200 -0.087 0.000 1.062 18 S CB 0.396 63.553 63.200 -0.072 0.000 0.978 18 S HN 0.164 nan 8.310 nan 0.000 0.489 19 V N 3.901 123.740 119.914 -0.125 0.000 2.680 19 V HA 0.731 4.851 4.120 0.000 0.000 0.309 19 V C -0.134 175.869 176.094 -0.152 0.000 1.052 19 V CA -0.774 61.447 62.300 -0.132 0.000 0.908 19 V CB 1.972 33.699 31.823 -0.161 0.000 1.001 19 V HN 0.849 nan 8.190 nan 0.000 0.431 20 S N 4.014 119.636 115.700 -0.130 0.000 2.733 20 S HA 0.722 5.192 4.470 0.000 0.000 0.294 20 S C -1.426 173.101 174.600 -0.121 0.000 1.149 20 S CA -0.410 57.710 58.200 -0.133 0.000 1.034 20 S CB 0.766 63.916 63.200 -0.085 0.000 1.015 20 S HN 0.444 nan 8.310 nan 0.000 0.486 21 L N 3.600 124.713 121.223 -0.183 0.000 2.307 21 L HA 0.630 4.970 4.340 0.000 0.000 0.284 21 L C 0.424 177.313 176.870 0.032 0.000 1.023 21 L CA 0.047 54.823 54.840 -0.107 0.000 0.810 21 L CB 1.634 43.569 42.059 -0.207 0.000 1.231 21 L HN 0.682 nan 8.230 nan 0.000 0.423 22 S N 2.184 117.983 115.700 0.165 0.000 2.565 22 S HA 0.695 5.165 4.470 0.000 0.000 0.290 22 S C -0.895 173.934 174.600 0.382 0.000 1.150 22 S CA -0.470 57.887 58.200 0.261 0.000 1.058 22 S CB 0.987 64.274 63.200 0.145 0.000 1.032 22 S HN 0.785 nan 8.310 nan 0.000 0.510 23 c N 5.826 124.665 118.600 0.399 0.000 2.599 23 c HA 0.646 5.216 4.570 0.000 0.000 0.354 23 c C -0.988 173.244 174.090 0.238 0.000 1.092 23 c CA -0.578 55.896 56.329 0.242 0.000 1.280 23 c CB 0.002 42.518 42.510 0.010 0.000 1.829 23 c HN 1.046 nan 8.230 nan 0.000 0.454 24 R N 4.031 124.623 120.500 0.153 0.000 2.445 24 R HA 0.733 5.073 4.340 0.000 0.000 0.308 24 R C -0.209 176.153 176.300 0.103 0.000 0.961 24 R CA -0.260 55.931 56.100 0.151 0.000 0.862 24 R CB 1.948 32.307 30.300 0.098 0.000 1.144 24 R HN 0.844 nan 8.270 nan 0.000 0.447 25 A N 1.249 124.151 122.820 0.136 0.000 2.309 25 A HA 0.237 4.557 4.320 0.000 0.000 0.298 25 A C 1.183 178.796 177.584 0.048 0.000 1.165 25 A CA -0.522 51.553 52.037 0.063 0.000 0.821 25 A CB 0.900 19.950 19.000 0.084 0.000 1.102 25 A HN 0.910 nan 8.150 nan 0.000 0.500 26 S N 1.748 117.459 115.700 0.019 0.000 2.399 26 S HA -0.080 4.390 4.470 0.000 0.000 0.231 26 S C 0.727 175.338 174.600 0.018 0.000 1.022 26 S CA 1.278 59.489 58.200 0.018 0.000 0.983 26 S CB -0.215 62.990 63.200 0.009 0.000 0.803 26 S HN 0.784 nan 8.310 nan 0.000 0.480 27 Q N -0.032 119.777 119.800 0.014 0.000 2.544 27 Q HA 0.503 4.843 4.340 0.000 0.000 0.291 27 Q C -1.107 174.907 176.000 0.023 0.000 1.068 27 Q CA -0.702 55.110 55.803 0.015 0.000 0.785 27 Q CB 2.043 30.785 28.738 0.005 0.000 1.481 27 Q HN 0.252 nan 8.270 nan 0.000 0.430 28 S N 0.871 116.586 115.700 0.025 0.000 2.546 28 S HA 0.124 4.594 4.470 0.000 0.000 0.290 28 S C 0.445 175.054 174.600 0.016 0.000 1.290 28 S CA 0.044 58.266 58.200 0.037 0.000 1.069 28 S CB -0.130 63.087 63.200 0.028 0.000 0.846 28 S HN 0.528 nan 8.310 nan 0.000 0.495 29 I N 2.255 122.846 120.570 0.035 0.000 3.813 29 I HA 0.368 4.538 4.170 0.000 0.000 0.323 29 I C 0.535 176.655 176.117 0.005 0.000 1.536 29 I CA -0.462 60.813 61.300 -0.042 0.000 1.083 29 I CB -0.335 37.576 38.000 -0.149 0.000 1.265 29 I HN 0.702 nan 8.210 nan 0.000 0.507 30 S N 3.778 119.519 115.700 0.069 0.000 4.054 30 S HA -0.356 4.114 4.470 0.000 0.000 0.618 30 S C 0.833 175.544 174.600 0.185 0.000 2.026 30 S CA 2.358 60.615 58.200 0.095 0.000 4.205 30 S CB -1.467 61.772 63.200 0.065 0.000 0.233 30 S HN 0.988 nan 8.310 nan 0.000 0.612 31 N N 0.742 119.541 118.700 0.166 0.000 2.238 31 N HA 0.240 4.980 4.740 0.000 0.000 0.222 31 N C -0.300 175.238 175.510 0.047 0.000 1.133 31 N CA -0.262 52.928 53.050 0.233 0.000 0.854 31 N CB -0.211 38.415 38.487 0.233 0.000 1.041 31 N HN 0.356 nan 8.380 nan 0.000 0.510 32 N N 1.791 120.426 118.700 -0.109 0.000 3.193 32 N HA 0.026 4.766 4.740 0.000 0.000 0.312 32 N C -1.063 173.916 175.510 -0.884 0.000 1.261 32 N CA 0.279 53.071 53.050 -0.429 0.000 1.208 32 N CB 0.391 38.738 38.487 -0.234 0.000 1.471 32 N HN 0.415 nan 8.380 nan 0.000 0.548 33 L N 2.067 122.620 121.223 -1.116 0.000 2.381 33 L HA 0.399 4.739 4.340 0.000 0.000 0.274 33 L C -1.014 175.114 176.870 -1.235 0.000 0.988 33 L CA -0.434 53.647 54.840 -1.265 0.000 0.824 33 L CB 1.503 42.589 42.059 -1.622 0.000 1.263 33 L HN 0.302 nan 8.230 nan 0.000 0.410 34 H N 2.924 121.666 119.070 -0.546 0.000 2.622 34 H HA 0.364 4.920 4.556 0.000 0.000 0.363 34 H C -1.491 173.586 175.328 -0.418 0.000 1.151 34 H CA -0.418 55.392 56.048 -0.396 0.000 1.184 34 H CB 1.498 31.048 29.762 -0.354 0.000 1.643 34 H HN 0.584 nan 8.280 nan 0.000 0.531 35 W N 1.354 122.557 121.300 -0.163 0.000 2.606 35 W HA 0.452 5.112 4.660 -0.000 0.000 0.332 35 W C -0.873 175.458 176.519 -0.313 0.000 1.052 35 W CA -0.447 56.860 57.345 -0.063 0.000 1.223 35 W CB 1.107 30.584 29.460 0.028 0.000 1.383 35 W HN 0.408 nan 8.180 nan 0.000 0.524 36 Y N 0.605 121.158 120.300 0.421 0.000 2.576 36 Y HA 0.410 4.960 4.550 -0.000 0.000 0.346 36 Y C -0.299 175.689 175.900 0.145 0.000 1.018 36 Y CA -1.560 56.684 58.100 0.241 0.000 1.050 36 Y CB 2.072 40.669 38.460 0.229 0.000 1.280 36 Y HN 0.290 nan 8.280 nan 0.000 0.474 37 Q N 2.244 122.082 119.800 0.063 0.000 2.330 37 Q HA 0.386 4.726 4.340 0.000 0.000 0.269 37 Q C -1.693 174.213 176.000 -0.155 0.000 1.022 37 Q CA -0.824 54.761 55.803 -0.364 0.000 0.796 37 Q CB 2.150 30.575 28.738 -0.521 0.000 1.271 37 Q HN 0.835 nan 8.270 nan 0.000 0.450 38 Q N 3.790 123.499 119.800 -0.152 0.000 2.321 38 Q HA 0.370 4.710 4.340 0.000 0.000 0.270 38 Q C -1.223 174.720 176.000 -0.095 0.000 1.032 38 Q CA -0.774 55.008 55.803 -0.035 0.000 0.784 38 Q CB 1.417 30.236 28.738 0.136 0.000 1.264 38 Q HN 0.426 nan 8.270 nan 0.000 0.448 39 K N 1.461 121.802 120.400 -0.098 0.000 2.090 39 K HA 0.366 4.686 4.320 0.000 0.000 0.249 39 K C -0.316 176.266 176.600 -0.031 0.000 0.995 39 K CA -0.520 55.710 56.287 -0.095 0.000 0.914 39 K CB 1.519 33.949 32.500 -0.117 0.000 1.057 39 K HN 0.626 nan 8.250 nan 0.000 0.462 40 S N 1.921 117.619 115.700 -0.003 0.000 2.552 40 S HA -0.023 4.447 4.470 0.000 0.000 0.289 40 S C 0.149 174.711 174.600 -0.064 0.000 1.304 40 S CA 0.117 58.254 58.200 -0.104 0.000 1.063 40 S CB -0.208 62.940 63.200 -0.087 0.000 0.848 40 S HN 0.616 nan 8.310 nan 0.000 0.499 41 H N -0.395 118.697 119.070 0.036 0.000 2.958 41 H HA -0.133 4.423 4.556 0.000 0.000 0.274 41 H C 0.011 175.341 175.328 0.003 0.000 1.184 41 H CA 1.274 57.333 56.048 0.019 0.000 1.143 41 H CB -1.553 28.225 29.762 0.026 0.000 1.297 41 H HN 0.687 nan 8.280 nan 0.000 0.356 42 E N 0.243 120.477 120.200 0.056 0.000 2.336 42 E HA 0.453 4.803 4.350 0.000 0.000 0.267 42 E C 0.085 176.680 176.600 -0.009 0.000 0.906 42 E CA -0.466 55.950 56.400 0.026 0.000 0.781 42 E CB 1.846 31.552 29.700 0.010 0.000 1.261 42 E HN 0.240 nan 8.360 nan 0.000 0.436 43 S N 1.032 116.722 115.700 -0.016 0.000 2.592 43 S HA 0.337 4.807 4.470 0.000 0.000 0.271 43 S C -2.397 172.185 174.600 -0.031 0.000 1.326 43 S CA -1.206 56.969 58.200 -0.042 0.000 1.024 43 S CB 0.443 63.625 63.200 -0.031 0.000 0.921 43 S HN 0.161 nan 8.310 nan 0.000 0.527 44 P HA 0.242 nan 4.420 nan 0.000 0.269 44 P C -0.617 176.760 177.300 0.128 0.000 1.209 44 P CA -0.246 62.867 63.100 0.021 0.000 0.776 44 P CB 0.374 32.008 31.700 -0.110 0.000 0.876 45 R N 2.804 123.398 120.500 0.156 0.000 2.343 45 R HA 0.394 4.734 4.340 0.000 0.000 0.320 45 R C -0.826 175.551 176.300 0.127 0.000 0.956 45 R CA -1.007 55.160 56.100 0.112 0.000 0.836 45 R CB 0.388 30.683 30.300 -0.008 0.000 1.151 45 R HN 0.319 nan 8.270 nan 0.000 0.450 46 L N 5.663 126.930 121.223 0.073 0.000 2.462 46 L HA 0.091 4.431 4.340 0.000 0.000 0.272 46 L C -0.126 176.638 176.870 -0.177 0.000 1.166 46 L CA 0.752 55.457 54.840 -0.227 0.000 0.880 46 L CB 0.694 42.642 42.059 -0.185 0.000 1.142 46 L HN 0.869 nan 8.230 nan 0.000 0.473 47 L N 5.156 126.259 121.223 -0.201 0.000 2.433 47 L HA 0.315 4.655 4.340 0.000 0.000 0.200 47 L C -0.041 176.802 176.870 -0.044 0.000 1.059 47 L CA -0.016 54.736 54.840 -0.146 0.000 0.835 47 L CB 0.168 42.112 42.059 -0.191 0.000 1.076 47 L HN 0.431 nan 8.230 nan 0.000 0.481 48 I N 0.336 120.917 120.570 0.018 0.000 2.647 48 I HA 0.329 4.499 4.170 0.000 0.000 0.295 48 I C -0.663 175.530 176.117 0.126 0.000 1.078 48 I CA -0.462 60.908 61.300 0.117 0.000 1.048 48 I CB 2.073 40.210 38.000 0.229 0.000 1.239 48 I HN 0.054 nan 8.210 nan 0.000 0.421 49 K N 4.353 124.857 120.400 0.173 0.000 2.203 49 K HA 0.486 4.806 4.320 0.000 0.000 0.251 49 K C -1.182 175.647 176.600 0.382 0.000 0.944 49 K CA -0.799 55.658 56.287 0.284 0.000 0.829 49 K CB 1.448 34.105 32.500 0.263 0.000 1.125 49 K HN 0.326 nan 8.250 nan 0.000 0.430 50 Y N 1.712 122.207 120.300 0.325 0.000 2.976 50 Y HA -0.353 4.197 4.550 -0.000 0.000 0.204 50 Y C 0.840 176.797 175.900 0.094 0.000 1.257 50 Y CA 1.188 59.350 58.100 0.103 0.000 0.856 50 Y CB -2.452 36.087 38.460 0.132 0.000 1.222 50 Y HN 1.029 nan 8.280 nan 0.000 0.442 51 T N -2.700 111.936 114.554 0.137 0.000 12.892 51 T HA -0.379 3.971 4.350 0.000 0.000 0.418 51 T C 1.046 175.922 174.700 0.293 0.000 1.450 51 T CA 2.457 64.736 62.100 0.299 0.000 2.382 51 T CB -1.390 67.691 68.868 0.354 0.000 2.816 51 T HN 1.046 nan 8.240 nan 0.000 0.702 52 S N 0.154 115.989 115.700 0.226 0.000 2.817 52 S HA 0.315 4.785 4.470 0.000 0.000 0.262 52 S C 0.064 174.750 174.600 0.143 0.000 1.051 52 S CA -0.561 57.739 58.200 0.167 0.000 1.185 52 S CB 0.561 63.836 63.200 0.125 0.000 1.152 52 S HN 0.431 nan 8.310 nan 0.000 0.653 53 Q N 3.325 123.228 119.800 0.172 0.000 2.332 53 Q HA 0.363 4.703 4.340 0.000 0.000 0.263 53 Q C 0.327 176.399 176.000 0.120 0.000 0.979 53 Q CA 0.161 56.047 55.803 0.139 0.000 0.885 53 Q CB 1.388 30.225 28.738 0.166 0.000 1.218 53 Q HN 0.644 nan 8.270 nan 0.000 0.405 54 S N 1.444 117.196 115.700 0.087 0.000 2.603 54 S HA 0.515 4.985 4.470 0.000 0.000 0.268 54 S C 0.016 174.650 174.600 0.058 0.000 1.317 54 S CA -0.770 57.474 58.200 0.072 0.000 1.012 54 S CB 0.881 64.117 63.200 0.060 0.000 0.926 54 S HN 0.572 nan 8.310 nan 0.000 0.539 55 M N 3.051 122.676 119.600 0.041 0.000 2.243 55 M HA 0.430 4.910 4.480 0.000 0.000 0.324 55 M C -0.040 176.273 176.300 0.021 0.000 1.031 55 M CA -0.624 54.689 55.300 0.021 0.000 0.949 55 M CB 1.414 34.009 32.600 -0.008 0.000 1.615 55 M HN 0.927 nan 8.290 nan 0.000 0.430 56 S N 3.600 119.312 115.700 0.020 0.000 2.558 56 S HA 0.428 4.898 4.470 0.000 0.000 0.291 56 S C 1.122 175.733 174.600 0.017 0.000 1.306 56 S CA 0.342 58.554 58.200 0.020 0.000 1.056 56 S CB -0.138 63.072 63.200 0.017 0.000 0.836 56 S HN 2.059 nan 8.310 nan 0.000 0.504 57 G N 1.579 110.393 108.800 0.023 0.000 2.205 57 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 57 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 57 G C 0.078 174.997 174.900 0.031 0.000 0.980 57 G CA 0.221 45.335 45.100 0.023 0.000 0.632 57 G HN 0.754 nan 8.290 nan 0.000 0.533 58 I N 2.148 122.740 120.570 0.037 0.000 2.342 58 I HA 0.310 4.480 4.170 0.000 0.000 0.291 58 I C -1.589 174.608 176.117 0.133 0.000 1.010 58 I CA -2.884 58.451 61.300 0.059 0.000 1.308 58 I CB 0.431 38.443 38.000 0.020 0.000 1.400 58 I HN -0.124 nan 8.210 nan 0.000 0.488 59 P HA -0.021 nan 4.420 nan 0.000 0.264 59 P C 0.989 178.398 177.300 0.183 0.000 1.179 59 P CA 0.187 63.404 63.100 0.194 0.000 0.763 59 P CB 0.477 32.325 31.700 0.246 0.000 0.806 60 S N 3.384 119.132 115.700 0.079 0.000 2.469 60 S HA -0.208 4.263 4.470 0.000 0.000 0.238 60 S C 1.604 176.199 174.600 -0.008 0.000 0.998 60 S CA 0.714 58.941 58.200 0.045 0.000 0.957 60 S CB -0.647 62.562 63.200 0.016 0.000 0.764 60 S HN 0.601 nan 8.310 nan 0.000 0.514 61 R N 0.141 120.588 120.500 -0.089 0.000 2.193 61 R HA 0.026 4.366 4.340 0.000 0.000 0.229 61 R C -0.427 175.654 176.300 -0.366 0.000 1.110 61 R CA 0.630 56.574 56.100 -0.261 0.000 0.988 61 R CB -0.618 29.444 30.300 -0.397 0.000 0.871 61 R HN 0.427 nan 8.270 nan 0.000 0.458 62 F N 2.005 121.932 119.950 -0.040 0.000 2.411 62 F HA 0.312 4.839 4.527 -0.000 0.000 0.350 62 F C 0.341 176.104 175.800 -0.062 0.000 1.114 62 F CA -0.277 57.686 58.000 -0.062 0.000 1.135 62 F CB 1.669 40.653 39.000 -0.027 0.000 1.120 62 F HN 0.118 nan 8.300 nan 0.000 0.495 63 S N 1.600 117.336 115.700 0.060 0.000 2.579 63 S HA 0.933 5.403 4.470 0.000 0.000 0.272 63 S C -0.748 173.829 174.600 -0.038 0.000 1.141 63 S CA -0.771 57.443 58.200 0.023 0.000 0.843 63 S CB 1.774 64.973 63.200 -0.002 0.000 1.122 63 S HN 0.912 nan 8.310 nan 0.000 0.468 64 G N 0.313 109.117 108.800 0.006 0.000 2.574 64 G HA2 0.785 4.745 3.960 0.000 0.000 0.299 64 G HA3 0.785 4.745 3.960 0.000 0.000 0.299 64 G C -0.733 174.220 174.900 0.088 0.000 1.298 64 G CA -0.411 44.694 45.100 0.009 0.000 0.952 64 G HN 1.645 nan 8.290 nan 0.000 0.477 65 S N -1.109 114.663 115.700 0.121 0.000 2.688 65 S HA 0.961 5.431 4.470 0.000 0.000 0.275 65 S C -0.286 174.390 174.600 0.125 0.000 1.175 65 S CA -0.259 58.002 58.200 0.101 0.000 0.818 65 S CB 1.804 65.023 63.200 0.031 0.000 1.157 65 S HN 2.164 nan 8.310 nan 0.000 0.482 66 G N -0.592 108.204 108.800 -0.006 0.000 2.466 66 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 66 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 66 G C -1.635 173.102 174.900 -0.272 0.000 1.460 66 G CA -0.103 44.854 45.100 -0.237 0.000 0.791 66 G HN 1.321 nan 8.290 nan 0.000 0.505 67 S N -0.618 114.845 115.700 -0.396 0.000 2.649 67 S HA 0.654 5.124 4.470 0.000 0.000 0.274 67 S C 0.857 175.279 174.600 -0.297 0.000 1.176 67 S CA 1.029 59.077 58.200 -0.254 0.000 0.988 67 S CB 0.703 63.815 63.200 -0.147 0.000 1.071 67 S HN 2.747 nan 8.310 nan 0.000 0.478 68 G N 3.882 112.551 108.800 -0.217 0.000 2.629 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.313 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.313 68 G C 0.850 175.628 174.900 -0.203 0.000 1.217 68 G CA 1.305 46.315 45.100 -0.149 0.000 0.994 68 G HN 1.836 nan 8.290 nan 0.000 0.549 69 T N -1.371 113.115 114.554 -0.114 0.000 3.163 69 T HA 0.427 4.777 4.350 0.000 0.000 0.252 69 T C -0.028 174.661 174.700 -0.019 0.000 1.056 69 T CA 0.873 62.986 62.100 0.021 0.000 0.947 69 T CB 0.244 69.154 68.868 0.070 0.000 1.016 69 T HN 0.460 nan 8.240 nan 0.000 0.554 70 D N 1.267 121.490 120.400 -0.296 0.000 2.256 70 D HA 0.493 5.133 4.640 0.000 0.000 0.240 70 D C -1.034 174.996 176.300 -0.450 0.000 1.062 70 D CA -0.311 53.581 54.000 -0.181 0.000 0.832 70 D CB 1.298 42.034 40.800 -0.106 0.000 1.135 70 D HN 0.224 nan 8.370 nan 0.000 0.484 71 F N 0.258 120.278 119.950 0.116 0.000 2.551 71 F HA 0.391 4.918 4.527 0.000 0.000 0.316 71 F C 0.535 176.545 175.800 0.350 0.000 1.089 71 F CA -0.570 57.562 58.000 0.219 0.000 0.915 71 F CB 2.353 41.474 39.000 0.203 0.000 1.186 71 F HN -0.080 nan 8.300 nan 0.000 0.456 72 T N 3.598 118.410 114.554 0.429 0.000 2.886 72 T HA 0.527 4.877 4.350 0.000 0.000 0.292 72 T C -1.591 173.020 174.700 -0.147 0.000 1.012 72 T CA -0.480 61.725 62.100 0.175 0.000 0.982 72 T CB 1.689 70.582 68.868 0.041 0.000 1.018 72 T HN 0.428 nan 8.240 nan 0.000 0.451 73 L N 3.142 123.975 121.223 -0.650 0.000 2.287 73 L HA 0.725 5.065 4.340 0.000 0.000 0.287 73 L C -0.483 176.097 176.870 -0.484 0.000 1.022 73 L CA 0.090 54.353 54.840 -0.961 0.000 0.814 73 L CB 1.225 42.212 42.059 -1.787 0.000 1.217 73 L HN 0.564 nan 8.230 nan 0.000 0.420 74 S N 5.957 121.475 115.700 -0.304 0.000 2.501 74 S HA 0.700 5.170 4.470 0.000 0.000 0.301 74 S C -0.416 174.047 174.600 -0.228 0.000 1.096 74 S CA -0.414 57.653 58.200 -0.222 0.000 1.063 74 S CB 1.256 64.366 63.200 -0.151 0.000 1.042 74 S HN 0.527 nan 8.310 nan 0.000 0.494 75 I N 2.783 123.192 120.570 -0.268 0.000 2.420 75 I HA 0.297 4.468 4.170 0.000 0.000 0.282 75 I C -0.060 175.886 176.117 -0.285 0.000 1.019 75 I CA -0.330 60.736 61.300 -0.390 0.000 1.130 75 I CB 1.149 38.886 38.000 -0.439 0.000 1.262 75 I HN 0.588 nan 8.210 nan 0.000 0.454 76 N N 4.325 122.870 118.700 -0.259 0.000 2.402 76 N HA 0.075 4.815 4.740 0.000 0.000 0.252 76 N C 0.029 175.433 175.510 -0.177 0.000 1.118 76 N CA 0.212 53.156 53.050 -0.177 0.000 0.945 76 N CB 0.465 38.872 38.487 -0.134 0.000 1.147 76 N HN 0.657 nan 8.380 nan 0.000 0.495 77 S N 2.298 117.912 115.700 -0.142 0.000 3.926 77 S HA -0.167 4.303 4.470 0.000 0.000 0.478 77 S C -0.189 174.326 174.600 -0.142 0.000 0.830 77 S CA 0.023 58.153 58.200 -0.117 0.000 1.318 77 S CB -1.216 61.927 63.200 -0.095 0.000 0.848 77 S HN 0.543 nan 8.310 nan 0.000 0.628 78 V N 2.999 122.829 119.914 -0.141 0.000 2.872 78 V HA 0.371 4.491 4.120 0.000 0.000 0.307 78 V C 0.598 176.655 176.094 -0.063 0.000 1.072 78 V CA 0.806 63.026 62.300 -0.133 0.000 1.148 78 V CB 1.089 32.856 31.823 -0.093 0.000 0.954 78 V HN 0.706 nan 8.190 nan 0.000 0.490 79 E N 3.140 123.324 120.200 -0.027 0.000 2.281 79 E HA 0.338 4.688 4.350 0.000 0.000 0.262 79 E C 0.767 177.417 176.600 0.083 0.000 0.933 79 E CA -0.368 56.042 56.400 0.018 0.000 0.809 79 E CB 1.663 31.373 29.700 0.015 0.000 1.242 79 E HN 0.689 nan 8.360 nan 0.000 0.418 80 T N 1.137 115.742 114.554 0.085 0.000 2.685 80 T HA -0.260 4.090 4.350 0.000 0.000 0.268 80 T C 1.423 176.293 174.700 0.283 0.000 1.034 80 T CA 2.134 64.319 62.100 0.143 0.000 1.149 80 T CB -0.265 68.653 68.868 0.085 0.000 0.860 80 T HN 0.665 nan 8.240 nan 0.000 0.449 81 E N 0.967 121.282 120.200 0.190 0.000 2.515 81 E HA -0.119 4.231 4.350 0.000 0.000 0.201 81 E C 0.675 177.295 176.600 0.032 0.000 1.071 81 E CA 0.800 57.278 56.400 0.131 0.000 0.880 81 E CB -0.091 29.656 29.700 0.079 0.000 0.828 81 E HN 0.374 nan 8.360 nan 0.000 0.540 82 D N 1.064 121.556 120.400 0.154 0.000 2.339 82 D HA 0.050 4.690 4.640 0.000 0.000 0.217 82 D C 0.328 176.769 176.300 0.235 0.000 1.050 82 D CA -0.092 54.050 54.000 0.237 0.000 0.856 82 D CB -0.230 40.746 40.800 0.294 0.000 0.922 82 D HN 0.326 nan 8.370 nan 0.000 0.518 83 F N 0.822 120.876 119.950 0.173 0.000 2.553 83 F HA 0.469 4.996 4.527 0.000 0.000 0.356 83 F C 0.934 176.804 175.800 0.117 0.000 1.142 83 F CA -0.208 57.886 58.000 0.156 0.000 1.322 83 F CB 0.550 39.603 39.000 0.089 0.000 1.126 83 F HN 0.019 nan 8.300 nan 0.000 0.599 84 G N 1.349 110.278 108.800 0.216 0.000 2.339 84 G HA2 0.341 4.301 3.960 0.000 0.000 0.275 84 G HA3 0.341 4.301 3.960 0.000 0.000 0.275 84 G C -2.141 172.764 174.900 0.008 0.000 1.323 84 G CA -0.491 44.611 45.100 0.003 0.000 0.927 84 G HN 0.902 nan 8.290 nan 0.000 0.486 85 V N 0.549 120.376 119.914 -0.145 0.000 2.459 85 V HA 0.650 4.770 4.120 0.000 0.000 0.295 85 V C -1.070 174.801 176.094 -0.371 0.000 1.029 85 V CA -0.643 61.543 62.300 -0.190 0.000 0.874 85 V CB 1.252 32.952 31.823 -0.204 0.000 0.985 85 V HN 0.599 nan 8.190 nan 0.000 0.438 86 Y N 4.198 124.370 120.300 -0.213 0.000 2.341 86 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 86 Y C -0.324 175.515 175.900 -0.102 0.000 1.014 86 Y CA -0.630 57.470 58.100 -0.001 0.000 1.111 86 Y CB 1.521 40.064 38.460 0.139 0.000 1.194 86 Y HN 0.505 nan 8.280 nan 0.000 0.462 87 F N 1.706 121.924 119.950 0.445 0.000 2.577 87 F HA 0.681 5.208 4.527 -0.000 0.000 0.318 87 F C -0.217 175.737 175.800 0.257 0.000 1.065 87 F CA -1.161 57.035 58.000 0.326 0.000 0.929 87 F CB 1.435 40.584 39.000 0.249 0.000 1.237 87 F HN 0.515 nan 8.300 nan 0.000 0.468 88 c N 0.952 119.602 118.600 0.084 0.000 2.529 88 c HA 0.873 5.443 4.570 0.000 0.000 0.329 88 c C -0.906 173.056 174.090 -0.213 0.000 1.194 88 c CA -0.620 55.414 56.329 -0.491 0.000 1.779 88 c CB 1.568 43.361 42.510 -1.195 0.000 2.322 88 c HN 0.865 nan 8.230 nan 0.000 0.500 89 Q N 1.636 121.224 119.800 -0.353 0.000 2.309 89 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 89 Q C -1.638 174.051 176.000 -0.519 0.000 1.040 89 Q CA 0.002 55.490 55.803 -0.525 0.000 0.834 89 Q CB 2.445 30.736 28.738 -0.745 0.000 1.345 89 Q HN 1.012 nan 8.270 nan 0.000 0.414 90 Q N 0.686 120.170 119.800 -0.527 0.000 2.257 90 Q HA 0.639 4.979 4.340 0.000 0.000 0.262 90 Q C -0.425 175.328 176.000 -0.412 0.000 0.997 90 Q CA -0.426 55.075 55.803 -0.504 0.000 0.873 90 Q CB 1.874 30.347 28.738 -0.442 0.000 1.312 90 Q HN 0.549 nan 8.270 nan 0.000 0.450 91 S N -0.337 115.136 115.700 -0.379 0.000 2.941 91 S HA 0.351 4.821 4.470 0.000 0.000 0.251 91 S C 0.813 175.172 174.600 -0.401 0.000 1.029 91 S CA -0.179 57.810 58.200 -0.351 0.000 1.062 91 S CB 0.221 63.325 63.200 -0.160 0.000 0.977 91 S HN 0.776 nan 8.310 nan 0.000 0.552 92 G N 0.921 109.492 108.800 -0.382 0.000 2.595 92 G HA2 0.374 4.334 3.960 0.000 0.000 0.213 92 G HA3 0.374 4.334 3.960 0.000 0.000 0.213 92 G C 0.320 174.988 174.900 -0.387 0.000 1.141 92 G CA 0.559 45.475 45.100 -0.306 0.000 0.806 92 G HN 0.649 nan 8.290 nan 0.000 0.530 93 S N -1.612 113.808 115.700 -0.467 0.000 2.618 93 S HA 0.628 5.098 4.470 0.000 0.000 0.277 93 S C -1.945 172.364 174.600 -0.486 0.000 1.138 93 S CA -0.861 57.098 58.200 -0.402 0.000 0.844 93 S CB 1.053 64.160 63.200 -0.155 0.000 1.127 93 S HN 0.139 nan 8.310 nan 0.000 0.474 94 W N 3.086 124.370 121.300 -0.028 0.000 2.520 94 W HA 0.427 5.087 4.660 -0.000 0.000 0.323 94 W C -2.221 174.285 176.519 -0.022 0.000 1.062 94 W CA -1.782 55.547 57.345 -0.027 0.000 1.215 94 W CB 1.181 30.631 29.460 -0.017 0.000 1.340 94 W HN 0.603 nan 8.180 nan 0.000 0.516 95 P HA 0.261 nan 4.420 nan 0.000 0.274 95 P C -0.220 177.083 177.300 0.006 0.000 1.231 95 P CA -0.334 62.866 63.100 0.167 0.000 0.790 95 P CB 1.184 32.950 31.700 0.111 0.000 0.951 96 R N 0.831 121.311 120.500 -0.033 0.000 2.679 96 R HA 0.422 4.762 4.340 0.000 0.000 0.268 96 R C 0.670 176.879 176.300 -0.150 0.000 1.044 96 R CA 0.576 56.564 56.100 -0.187 0.000 1.105 96 R CB -0.189 29.996 30.300 -0.192 0.000 0.989 96 R HN 0.661 nan 8.270 nan 0.000 0.447 97 T N -1.414 112.984 114.554 -0.259 0.000 2.883 97 T HA 0.692 5.042 4.350 0.000 0.000 0.301 97 T C -0.802 173.697 174.700 -0.334 0.000 1.158 97 T CA -0.801 61.204 62.100 -0.159 0.000 1.007 97 T CB 1.049 69.866 68.868 -0.085 0.000 1.186 97 T HN 0.201 nan 8.240 nan 0.000 0.499 98 F N 0.024 119.906 119.950 -0.115 0.000 2.538 98 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 98 F C 1.167 176.949 175.800 -0.029 0.000 1.066 98 F CA -0.589 57.346 58.000 -0.107 0.000 0.946 98 F CB 1.810 40.702 39.000 -0.180 0.000 1.199 98 F HN 1.036 nan 8.300 nan 0.000 0.473 99 G N -0.002 108.932 108.800 0.223 0.000 2.634 99 G HA2 0.379 4.339 3.960 0.000 0.000 0.255 99 G HA3 0.379 4.339 3.960 0.000 0.000 0.255 99 G C 0.946 176.035 174.900 0.315 0.000 1.205 99 G CA -0.228 44.981 45.100 0.181 0.000 0.884 99 G HN 0.943 nan 8.290 nan 0.000 0.549 100 G N -1.238 107.689 108.800 0.213 0.000 2.679 100 G HA2 0.460 4.420 3.960 0.000 0.000 0.212 100 G HA3 0.460 4.420 3.960 0.000 0.000 0.212 100 G C 1.040 176.062 174.900 0.205 0.000 1.137 100 G CA 0.953 46.182 45.100 0.215 0.000 0.787 100 G HN 1.968 nan 8.290 nan 0.000 0.534 101 G N -1.747 107.112 108.800 0.098 0.000 2.733 101 G HA2 0.084 4.044 3.960 0.000 0.000 0.686 101 G HA3 0.084 4.044 3.960 0.000 0.000 0.686 101 G C -0.533 174.267 174.900 -0.165 0.000 1.373 101 G CA -0.306 44.567 45.100 -0.378 0.000 0.838 101 G HN 0.623 nan 8.290 nan 0.000 0.588 102 T N 1.277 115.745 114.554 -0.144 0.000 2.841 102 T HA 0.519 4.869 4.350 0.000 0.000 0.285 102 T C 0.160 174.878 174.700 0.029 0.000 0.991 102 T CA -0.568 61.535 62.100 0.006 0.000 0.966 102 T CB 1.566 70.488 68.868 0.091 0.000 0.962 102 T HN 0.699 nan 8.240 nan 0.000 0.438 103 K N 3.535 123.956 120.400 0.036 0.000 2.262 103 K HA 0.466 4.786 4.320 0.000 0.000 0.282 103 K C -0.892 175.791 176.600 0.138 0.000 1.066 103 K CA -0.704 55.631 56.287 0.080 0.000 0.901 103 K CB 0.375 32.911 32.500 0.060 0.000 1.089 103 K HN 0.325 nan 8.250 nan 0.000 0.476 104 L N 5.251 126.608 121.223 0.223 0.000 2.265 104 L HA 0.341 4.681 4.340 0.000 0.000 0.289 104 L C -1.092 175.939 176.870 0.267 0.000 1.033 104 L CA -0.024 54.952 54.840 0.227 0.000 0.814 104 L CB 1.043 43.268 42.059 0.277 0.000 1.203 104 L HN 0.756 nan 8.230 nan 0.000 0.423 105 D N 4.462 124.994 120.400 0.220 0.000 2.299 105 D HA 0.487 5.127 4.640 0.000 0.000 0.243 105 D C -0.768 175.653 176.300 0.202 0.000 0.982 105 D CA -0.678 53.469 54.000 0.245 0.000 0.924 105 D CB 1.309 42.264 40.800 0.260 0.000 1.238 105 D HN 0.237 nan 8.370 nan 0.000 0.484 106 I N 0.955 121.622 120.570 0.162 0.000 2.353 106 I HA 0.265 4.435 4.170 0.000 0.000 0.293 106 I C 0.390 176.539 176.117 0.054 0.000 0.992 106 I CA -0.786 60.566 61.300 0.087 0.000 1.268 106 I CB 0.837 38.850 38.000 0.022 0.000 1.387 106 I HN 0.524 nan 8.210 nan 0.000 0.478 107 K N 6.625 127.043 120.400 0.029 0.000 2.218 107 K HA 0.425 4.745 4.320 0.000 0.000 0.276 107 K C -0.246 176.199 176.600 -0.259 0.000 1.022 107 K CA -0.221 56.061 56.287 -0.008 0.000 0.946 107 K CB 0.954 33.485 32.500 0.052 0.000 1.000 107 K HN 0.679 nan 8.250 nan 0.000 0.468 108 R N 2.099 122.229 120.500 -0.618 0.000 2.734 108 R HA 0.552 4.892 4.340 0.000 0.000 0.271 108 R C -1.310 174.722 176.300 -0.447 0.000 1.021 108 R CA -0.692 55.052 56.100 -0.594 0.000 0.893 108 R CB 1.193 31.028 30.300 -0.775 0.000 1.244 108 R HN 0.741 nan 8.270 nan 0.000 0.464 109 A N 1.830 124.533 122.820 -0.194 0.000 2.483 109 A HA 0.143 4.463 4.320 0.000 0.000 0.238 109 A C -0.516 177.135 177.584 0.112 0.000 1.070 109 A CA 0.102 52.128 52.037 -0.018 0.000 0.770 109 A CB -0.049 18.949 19.000 -0.004 0.000 1.008 109 A HN 0.662 nan 8.150 nan 0.000 0.497 110 D N 0.426 120.966 120.400 0.235 0.000 2.472 110 D HA 0.424 5.064 4.640 0.000 0.000 0.237 110 D C 0.122 176.583 176.300 0.267 0.000 1.141 110 D CA 1.601 55.814 54.000 0.355 0.000 0.875 110 D CB 0.792 41.748 40.800 0.260 0.000 1.192 110 D HN 0.771 nan 8.370 nan 0.000 0.450 111 A N 1.137 124.151 122.820 0.323 0.000 2.408 111 A HA 0.663 4.984 4.320 0.000 0.000 0.295 111 A C -0.349 177.321 177.584 0.144 0.000 1.040 111 A CA -0.697 51.460 52.037 0.201 0.000 0.707 111 A CB 1.328 20.433 19.000 0.174 0.000 1.235 111 A HN 0.555 nan 8.150 nan 0.000 0.418 112 A N 4.054 126.924 122.820 0.083 0.000 2.407 112 A HA 0.670 4.990 4.320 0.000 0.000 0.248 112 A C -2.201 175.374 177.584 -0.015 0.000 1.082 112 A CA -1.142 50.891 52.037 -0.006 0.000 0.785 112 A CB -0.327 18.691 19.000 0.029 0.000 1.020 112 A HN 0.596 nan 8.150 nan 0.000 0.489 113 P HA 0.142 nan 4.420 nan 0.000 0.276 113 P C -0.450 176.872 177.300 0.036 0.000 1.230 113 P CA 0.098 63.208 63.100 0.017 0.000 0.776 113 P CB 0.631 32.208 31.700 -0.205 0.000 0.888 114 T N 2.923 117.534 114.554 0.094 0.000 2.729 114 T HA 0.243 4.593 4.350 0.000 0.000 0.296 114 T C 0.261 175.013 174.700 0.087 0.000 0.928 114 T CA -0.129 62.015 62.100 0.073 0.000 1.045 114 T CB 0.041 68.956 68.868 0.079 0.000 0.902 114 T HN 0.104 nan 8.240 nan 0.000 0.500 115 V N 3.915 123.856 119.914 0.045 0.000 2.427 115 V HA 0.543 4.663 4.120 0.000 0.000 0.286 115 V C 0.113 176.225 176.094 0.029 0.000 1.034 115 V CA -0.631 61.691 62.300 0.036 0.000 0.893 115 V CB 1.775 33.576 31.823 -0.036 0.000 0.982 115 V HN 0.887 nan 8.190 nan 0.000 0.452 116 S N 5.056 120.799 115.700 0.071 0.000 2.594 116 S HA 0.645 5.115 4.470 0.000 0.000 0.296 116 S C -0.625 173.874 174.600 -0.170 0.000 1.124 116 S CA -0.365 57.809 58.200 -0.043 0.000 1.011 116 S CB 1.721 65.012 63.200 0.152 0.000 1.016 116 S HN 0.678 nan 8.310 nan 0.000 0.485 117 I N 2.937 123.302 120.570 -0.341 0.000 2.525 117 I HA 0.664 4.834 4.170 0.000 0.000 0.301 117 I C -1.808 174.033 176.117 -0.459 0.000 0.992 117 I CA -1.052 60.144 61.300 -0.173 0.000 1.162 117 I CB 0.927 38.959 38.000 0.054 0.000 1.332 117 I HN 0.552 nan 8.210 nan 0.000 0.458 118 F N 7.348 127.361 119.950 0.106 0.000 2.562 118 F HA 0.498 5.025 4.527 0.000 0.000 0.319 118 F C -2.249 173.466 175.800 -0.143 0.000 1.154 118 F CA -1.904 56.069 58.000 -0.045 0.000 0.931 118 F CB 1.675 40.627 39.000 -0.080 0.000 1.198 118 F HN 0.255 nan 8.300 nan 0.000 0.444 119 P HA 0.199 nan 4.420 nan 0.000 0.276 119 P C -2.671 174.436 177.300 -0.321 0.000 1.252 119 P CA -1.612 61.094 63.100 -0.656 0.000 0.802 119 P CB 0.311 31.236 31.700 -1.291 0.000 1.035 120 P HA -0.027 nan 4.420 nan 0.000 0.265 120 P C 0.290 177.454 177.300 -0.226 0.000 1.193 120 P CA 0.395 63.284 63.100 -0.352 0.000 0.765 120 P CB 0.127 31.481 31.700 -0.577 0.000 0.823 121 S N 1.283 116.889 115.700 -0.156 0.000 2.579 121 S HA 0.033 4.503 4.470 0.000 0.000 0.275 121 S C 1.694 176.243 174.600 -0.086 0.000 1.345 121 S CA 0.082 58.221 58.200 -0.102 0.000 1.031 121 S CB 0.212 63.362 63.200 -0.083 0.000 0.892 121 S HN 0.587 nan 8.310 nan 0.000 0.529 122 S N 1.441 117.108 115.700 -0.055 0.000 2.370 122 S HA -0.223 4.247 4.470 0.000 0.000 0.226 122 S C 1.679 176.258 174.600 -0.036 0.000 1.033 122 S CA 1.172 59.352 58.200 -0.035 0.000 1.011 122 S CB -0.853 62.336 63.200 -0.020 0.000 0.852 122 S HN 0.869 nan 8.310 nan 0.000 0.457 123 E N 1.790 121.966 120.200 -0.040 0.000 2.085 123 E HA -0.280 4.070 4.350 0.000 0.000 0.194 123 E C 2.255 178.828 176.600 -0.044 0.000 0.994 123 E CA 1.501 57.879 56.400 -0.037 0.000 0.801 123 E CB -0.806 28.872 29.700 -0.036 0.000 0.743 123 E HN 0.845 nan 8.360 nan 0.000 0.453 124 Q N 0.398 120.160 119.800 -0.063 0.000 2.046 124 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 124 Q C 2.324 178.284 176.000 -0.067 0.000 0.975 124 Q CA 0.875 56.633 55.803 -0.074 0.000 0.836 124 Q CB 0.060 28.734 28.738 -0.107 0.000 0.896 124 Q HN 0.166 nan 8.270 nan 0.000 0.428 125 L N 0.574 121.755 121.223 -0.070 0.000 2.012 125 L HA -0.181 4.159 4.340 0.000 0.000 0.210 125 L C 2.404 179.265 176.870 -0.015 0.000 1.073 125 L CA 2.114 56.930 54.840 -0.039 0.000 0.748 125 L CB -1.747 40.304 42.059 -0.013 0.000 0.891 125 L HN 0.348 nan 8.230 nan 0.000 0.431 126 T N -0.095 114.450 114.554 -0.016 0.000 2.803 126 T HA -0.128 4.222 4.350 0.000 0.000 0.269 126 T C 1.779 176.472 174.700 -0.012 0.000 1.052 126 T CA 1.513 63.607 62.100 -0.009 0.000 1.136 126 T CB -0.187 68.674 68.868 -0.011 0.000 0.864 126 T HN 0.537 nan 8.240 nan 0.000 0.467 127 S N 0.163 115.851 115.700 -0.020 0.000 2.631 127 S HA 0.388 4.858 4.470 0.000 0.000 0.217 127 S C 1.688 176.277 174.600 -0.018 0.000 0.958 127 S CA 0.400 58.588 58.200 -0.020 0.000 0.920 127 S CB -0.221 62.963 63.200 -0.026 0.000 0.776 127 S HN 0.684 nan 8.310 nan 0.000 0.517 128 G N -0.072 108.719 108.800 -0.014 0.000 2.148 128 G HA2 -0.094 3.866 3.960 0.000 0.000 0.254 128 G HA3 -0.094 3.866 3.960 0.000 0.000 0.254 128 G C 0.326 175.216 174.900 -0.017 0.000 0.981 128 G CA -0.153 44.943 45.100 -0.007 0.000 0.670 128 G HN 1.133 nan 8.290 nan 0.000 0.528 129 G N -1.207 107.570 108.800 -0.038 0.000 2.471 129 G HA2 0.921 4.881 3.960 0.000 0.000 0.332 129 G HA3 0.921 4.881 3.960 0.000 0.000 0.332 129 G C -0.344 174.493 174.900 -0.104 0.000 1.176 129 G CA -0.170 44.894 45.100 -0.060 0.000 0.949 129 G HN 1.730 nan 8.290 nan 0.000 0.488 130 A N 0.359 123.096 122.820 -0.138 0.000 2.550 130 A HA 0.690 5.010 4.320 0.000 0.000 0.282 130 A C -0.542 176.883 177.584 -0.265 0.000 1.071 130 A CA -0.427 51.454 52.037 -0.259 0.000 0.838 130 A CB 1.032 19.883 19.000 -0.249 0.000 1.361 130 A HN 0.860 nan 8.150 nan 0.000 0.408 131 S N 0.746 116.271 115.700 -0.292 0.000 2.532 131 S HA 0.654 5.124 4.470 0.000 0.000 0.299 131 S C -0.507 173.927 174.600 -0.276 0.000 1.105 131 S CA -0.563 57.482 58.200 -0.259 0.000 1.018 131 S CB 1.811 64.900 63.200 -0.186 0.000 1.021 131 S HN 0.746 nan 8.310 nan 0.000 0.483 132 V N 3.486 123.226 119.914 -0.290 0.000 2.398 132 V HA 0.489 4.609 4.120 0.000 0.000 0.286 132 V C -0.247 175.811 176.094 -0.061 0.000 1.026 132 V CA -0.595 61.623 62.300 -0.136 0.000 0.868 132 V CB 1.490 33.259 31.823 -0.090 0.000 0.982 132 V HN 0.691 nan 8.190 nan 0.000 0.443 133 V N 3.870 123.845 119.914 0.101 0.000 2.547 133 V HA 0.500 4.620 4.120 0.000 0.000 0.299 133 V C -0.166 176.029 176.094 0.169 0.000 1.040 133 V CA -0.469 61.863 62.300 0.053 0.000 0.913 133 V CB 1.813 33.514 31.823 -0.204 0.000 0.992 133 V HN 0.998 nan 8.190 nan 0.000 0.449 134 c N 5.709 124.348 118.600 0.065 0.000 2.431 134 c HA 0.748 5.318 4.570 0.000 0.000 0.321 134 c C -1.076 172.929 174.090 -0.142 0.000 1.202 134 c CA -0.653 55.664 56.329 -0.020 0.000 1.398 134 c CB 0.201 42.682 42.510 -0.047 0.000 2.047 134 c HN 0.673 nan 8.230 nan 0.000 0.465 135 F N 5.878 125.944 119.950 0.194 0.000 2.436 135 F HA 0.678 5.205 4.527 0.000 0.000 0.340 135 F C -0.132 175.725 175.800 0.095 0.000 1.113 135 F CA -1.039 57.052 58.000 0.153 0.000 1.022 135 F CB 1.493 40.618 39.000 0.209 0.000 1.128 135 F HN 0.255 nan 8.300 nan 0.000 0.466 136 L N 4.991 126.395 121.223 0.301 0.000 2.408 136 L HA 0.395 4.735 4.340 0.000 0.000 0.257 136 L C -0.463 176.646 176.870 0.398 0.000 1.053 136 L CA -0.411 54.555 54.840 0.210 0.000 0.922 136 L CB 0.102 42.183 42.059 0.036 0.000 1.261 136 L HN 0.423 nan 8.230 nan 0.000 0.458 137 N N 2.110 120.995 118.700 0.308 0.000 2.472 137 N HA 0.352 5.092 4.740 0.000 0.000 0.289 137 N C -0.096 175.545 175.510 0.219 0.000 1.156 137 N CA -0.609 52.588 53.050 0.245 0.000 0.940 137 N CB 1.003 39.558 38.487 0.113 0.000 1.200 137 N HN 0.324 nan 8.380 nan 0.000 0.511 138 N N 0.364 119.104 118.700 0.067 0.000 2.686 138 N HA -0.211 4.529 4.740 0.000 0.000 0.261 138 N C -0.957 174.604 175.510 0.084 0.000 1.001 138 N CA 0.815 53.865 53.050 0.001 0.000 0.764 138 N CB -1.411 37.084 38.487 0.013 0.000 0.898 138 N HN 0.457 nan 8.380 nan 0.000 0.544 139 F N -1.348 118.639 119.950 0.062 0.000 2.575 139 F HA 0.833 5.360 4.527 0.000 0.000 0.330 139 F C -0.381 175.557 175.800 0.230 0.000 1.056 139 F CA -1.372 56.634 58.000 0.009 0.000 0.964 139 F CB 1.326 40.179 39.000 -0.244 0.000 1.258 139 F HN 0.026 nan 8.300 nan 0.000 0.484 140 Y N 1.705 122.228 120.300 0.371 0.000 2.474 140 Y HA 0.439 4.989 4.550 0.000 0.000 0.326 140 Y C -2.934 173.303 175.900 0.563 0.000 1.160 140 Y CA -2.146 56.214 58.100 0.433 0.000 1.056 140 Y CB 2.343 40.937 38.460 0.223 0.000 1.330 140 Y HN 0.530 nan 8.280 nan 0.000 0.447 141 P HA 0.061 nan 4.420 nan 0.000 0.275 141 P C -0.009 177.238 177.300 -0.088 0.000 1.270 141 P CA -0.028 62.572 63.100 -0.833 0.000 0.791 141 P CB 1.266 32.595 31.700 -0.619 0.000 1.089 142 K N 0.032 120.186 120.400 -0.410 0.000 2.063 142 K HA -0.153 4.167 4.320 0.000 0.000 0.208 142 K C -0.103 176.529 176.600 0.054 0.000 1.048 142 K CA 1.435 57.442 56.287 -0.467 0.000 0.928 142 K CB -0.655 31.159 32.500 -1.143 0.000 0.713 142 K HN 0.460 nan 8.250 nan 0.000 0.442 143 D N 0.535 120.890 120.400 -0.075 0.000 2.450 143 D HA 0.170 4.809 4.640 0.000 0.000 0.247 143 D C -0.439 175.884 176.300 0.039 0.000 1.162 143 D CA 0.634 54.612 54.000 -0.037 0.000 0.879 143 D CB 0.840 41.566 40.800 -0.124 0.000 1.163 143 D HN 0.181 nan 8.370 nan 0.000 0.472 144 I N 1.796 122.418 120.570 0.086 0.000 2.841 144 I HA 0.300 4.470 4.170 0.000 0.000 0.298 144 I C -1.749 174.401 176.117 0.055 0.000 1.304 144 I CA -0.856 60.466 61.300 0.037 0.000 1.019 144 I CB 2.007 39.905 38.000 -0.169 0.000 1.282 144 I HN 0.260 nan 8.210 nan 0.000 0.432 145 N N 4.627 123.330 118.700 0.004 0.000 2.321 145 N HA 0.685 5.425 4.740 0.000 0.000 0.299 145 N C -1.885 173.615 175.510 -0.016 0.000 1.048 145 N CA -0.344 52.719 53.050 0.022 0.000 0.836 145 N CB 2.052 40.540 38.487 0.000 0.000 1.269 145 N HN 0.299 nan 8.380 nan 0.000 0.486 146 V N 2.899 122.818 119.914 0.009 0.000 2.628 146 V HA 0.565 4.685 4.120 0.000 0.000 0.306 146 V C -0.479 175.588 176.094 -0.045 0.000 1.045 146 V CA -0.674 61.587 62.300 -0.065 0.000 0.905 146 V CB 1.710 33.498 31.823 -0.059 0.000 0.997 146 V HN 0.665 nan 8.190 nan 0.000 0.436 147 K N 2.900 123.214 120.400 -0.143 0.000 2.498 147 K HA 0.495 4.815 4.320 0.000 0.000 0.254 147 K C -1.873 174.618 176.600 -0.182 0.000 0.933 147 K CA -0.593 55.656 56.287 -0.063 0.000 0.806 147 K CB 2.581 35.057 32.500 -0.040 0.000 1.301 147 K HN 0.535 nan 8.250 nan 0.000 0.432 148 W N 1.741 123.028 121.300 -0.022 0.000 2.570 148 W HA 0.438 5.098 4.660 -0.000 0.000 0.337 148 W C -0.192 176.296 176.519 -0.052 0.000 1.067 148 W CA -0.467 56.862 57.345 -0.027 0.000 1.229 148 W CB 1.485 30.942 29.460 -0.006 0.000 1.355 148 W HN 0.139 nan 8.180 nan 0.000 0.555 149 K N 3.867 124.366 120.400 0.165 0.000 2.578 149 K HA 0.434 4.754 4.320 0.000 0.000 0.250 149 K C -1.121 175.438 176.600 -0.068 0.000 0.955 149 K CA -0.663 55.635 56.287 0.019 0.000 0.825 149 K CB 1.656 34.127 32.500 -0.048 0.000 1.151 149 K HN 0.361 nan 8.250 nan 0.000 0.432 150 I N 3.354 123.823 120.570 -0.170 0.000 2.307 150 I HA 0.079 4.249 4.170 0.000 0.000 0.289 150 I C -0.369 175.518 176.117 -0.383 0.000 1.021 150 I CA -0.358 60.678 61.300 -0.440 0.000 1.224 150 I CB 0.947 38.613 38.000 -0.558 0.000 1.376 150 I HN 0.632 nan 8.210 nan 0.000 0.470 151 D N 6.141 126.330 120.400 -0.351 0.000 2.812 151 D HA -0.192 4.448 4.640 0.000 0.000 0.237 151 D C 1.165 177.387 176.300 -0.131 0.000 1.162 151 D CA 1.351 55.236 54.000 -0.192 0.000 0.740 151 D CB -0.647 40.094 40.800 -0.098 0.000 1.000 151 D HN 1.121 nan 8.370 nan 0.000 0.416 152 G N -0.486 108.241 108.800 -0.121 0.000 2.779 152 G HA2 -0.398 3.562 3.960 0.000 0.000 0.230 152 G HA3 -0.398 3.562 3.960 0.000 0.000 0.230 152 G C 0.620 175.475 174.900 -0.074 0.000 1.243 152 G CA 0.688 45.738 45.100 -0.083 0.000 0.769 152 G HN 0.681 nan 8.290 nan 0.000 0.516 153 S N 1.807 117.456 115.700 -0.085 0.000 2.549 153 S HA 0.386 4.856 4.470 0.000 0.000 0.286 153 S C 0.289 174.856 174.600 -0.054 0.000 1.314 153 S CA 0.030 58.190 58.200 -0.067 0.000 1.062 153 S CB 1.526 64.678 63.200 -0.080 0.000 0.865 153 S HN 0.508 nan 8.310 nan 0.000 0.498 154 E N 2.337 122.523 120.200 -0.024 0.000 2.130 154 E HA 0.172 4.522 4.350 0.000 0.000 0.284 154 E C -0.290 176.326 176.600 0.027 0.000 1.018 154 E CA -0.664 55.742 56.400 0.009 0.000 0.817 154 E CB 0.593 30.299 29.700 0.009 0.000 1.078 154 E HN 0.353 nan 8.360 nan 0.000 0.396 155 R N 3.200 123.738 120.500 0.063 0.000 2.349 155 R HA 0.140 4.480 4.340 0.000 0.000 0.299 155 R C 0.586 176.940 176.300 0.091 0.000 1.027 155 R CA 0.304 56.437 56.100 0.056 0.000 0.958 155 R CB 0.713 31.037 30.300 0.039 0.000 1.047 155 R HN 0.576 nan 8.270 nan 0.000 0.468 156 Q N 1.576 121.410 119.800 0.056 0.000 2.322 156 Q HA 0.138 4.479 4.340 0.000 0.000 0.250 156 Q C -0.314 175.711 176.000 0.042 0.000 0.853 156 Q CA -0.058 55.785 55.803 0.066 0.000 0.951 156 Q CB 0.548 29.317 28.738 0.053 0.000 1.114 156 Q HN 0.554 nan 8.270 nan 0.000 0.523 157 N N -0.236 118.475 118.700 0.017 0.000 2.498 157 N HA 0.315 5.055 4.740 0.000 0.000 0.287 157 N C 0.385 175.877 175.510 -0.031 0.000 1.097 157 N CA 1.091 54.142 53.050 0.002 0.000 0.973 157 N CB 1.158 39.647 38.487 0.003 0.000 1.153 157 N HN 0.215 nan 8.380 nan 0.000 0.472 158 G N 0.883 109.661 108.800 -0.036 0.000 2.132 158 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 158 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 158 G C -0.598 174.227 174.900 -0.124 0.000 0.989 158 G CA 0.275 45.330 45.100 -0.074 0.000 0.676 158 G HN 0.571 nan 8.290 nan 0.000 0.522 159 V N 1.169 121.035 119.914 -0.079 0.000 2.370 159 V HA 0.679 4.799 4.120 0.000 0.000 0.279 159 V C 0.473 176.563 176.094 -0.008 0.000 1.029 159 V CA -0.616 61.638 62.300 -0.076 0.000 0.870 159 V CB 1.796 33.642 31.823 0.038 0.000 0.984 159 V HN 0.468 nan 8.190 nan 0.000 0.451 160 L N 5.936 127.144 121.223 -0.025 0.000 2.298 160 L HA 0.654 4.995 4.340 0.000 0.000 0.284 160 L C -0.679 176.173 176.870 -0.030 0.000 1.013 160 L CA -0.256 54.579 54.840 -0.007 0.000 0.824 160 L CB 1.138 43.184 42.059 -0.023 0.000 1.221 160 L HN 0.575 nan 8.230 nan 0.000 0.418 161 N N 2.818 121.473 118.700 -0.074 0.000 2.361 161 N HA 0.476 5.216 4.740 0.000 0.000 0.302 161 N C -1.360 173.819 175.510 -0.552 0.000 1.074 161 N CA -0.433 52.402 53.050 -0.359 0.000 0.850 161 N CB 2.168 40.359 38.487 -0.493 0.000 1.228 161 N HN 0.511 nan 8.380 nan 0.000 0.491 162 S N 1.026 116.314 115.700 -0.687 0.000 2.548 162 S HA 0.620 5.090 4.470 0.000 0.000 0.276 162 S C -1.737 172.617 174.600 -0.410 0.000 1.129 162 S CA -0.745 57.251 58.200 -0.341 0.000 0.931 162 S CB 0.723 63.897 63.200 -0.044 0.000 1.068 162 S HN 0.412 nan 8.310 nan 0.000 0.480 163 W N 3.323 124.714 121.300 0.152 0.000 2.632 163 W HA 0.346 5.006 4.660 -0.000 0.000 0.328 163 W C 0.297 176.905 176.519 0.149 0.000 1.044 163 W CA -0.839 56.607 57.345 0.168 0.000 1.225 163 W CB 1.655 31.207 29.460 0.152 0.000 1.396 163 W HN 0.751 nan 8.180 nan 0.000 0.499 164 T N -1.012 113.737 114.554 0.325 0.000 2.913 164 T HA 0.184 4.534 4.350 0.000 0.000 0.287 164 T C 0.154 175.008 174.700 0.256 0.000 1.008 164 T CA -0.659 61.576 62.100 0.224 0.000 1.067 164 T CB 1.670 70.606 68.868 0.114 0.000 0.996 164 T HN 0.202 nan 8.240 nan 0.000 0.513 165 D N 0.860 121.374 120.400 0.190 0.000 2.371 165 D HA 0.061 4.701 4.640 0.000 0.000 0.242 165 D C 0.483 176.779 176.300 -0.007 0.000 1.218 165 D CA -0.190 53.916 54.000 0.177 0.000 0.945 165 D CB 0.463 41.358 40.800 0.159 0.000 1.137 165 D HN 0.724 nan 8.370 nan 0.000 0.464 166 Q N 0.814 120.504 119.800 -0.183 0.000 2.269 166 Q HA -0.080 4.260 4.340 0.000 0.000 0.300 166 Q C -0.682 174.897 176.000 -0.703 0.000 1.070 166 Q CA 0.165 55.490 55.803 -0.797 0.000 0.957 166 Q CB 0.381 28.618 28.738 -0.835 0.000 1.131 166 Q HN 0.237 nan 8.270 nan 0.000 0.377 167 D N 1.367 121.409 120.400 -0.596 0.000 2.458 167 D HA -0.040 4.600 4.640 0.000 0.000 0.243 167 D C 0.758 176.821 176.300 -0.395 0.000 1.146 167 D CA 0.653 54.434 54.000 -0.365 0.000 0.877 167 D CB 0.860 41.499 40.800 -0.268 0.000 1.176 167 D HN 0.616 nan 8.370 nan 0.000 0.461 168 S N 2.715 118.331 115.700 -0.141 0.000 2.461 168 S HA -0.098 4.372 4.470 0.000 0.000 0.228 168 S C 1.667 176.289 174.600 0.037 0.000 1.005 168 S CA 0.416 58.671 58.200 0.092 0.000 0.942 168 S CB 0.061 63.448 63.200 0.313 0.000 0.776 168 S HN 0.393 nan 8.310 nan 0.000 0.514 169 K N 2.034 122.417 120.400 -0.028 0.000 2.067 169 K HA 0.002 4.322 4.320 0.000 0.000 0.203 169 K C 0.810 177.376 176.600 -0.057 0.000 1.048 169 K CA 1.556 57.828 56.287 -0.026 0.000 0.954 169 K CB 0.063 32.546 32.500 -0.028 0.000 0.737 169 K HN 0.616 nan 8.250 nan 0.000 0.444 170 D N -2.395 117.941 120.400 -0.106 0.000 2.540 170 D HA 0.150 4.790 4.640 0.000 0.000 0.229 170 D C -0.492 175.694 176.300 -0.190 0.000 1.250 170 D CA -0.065 53.863 54.000 -0.120 0.000 0.817 170 D CB 0.513 41.258 40.800 -0.093 0.000 1.060 170 D HN -0.037 nan 8.370 nan 0.000 0.508 171 S N -0.777 114.761 115.700 -0.270 0.000 3.476 171 S HA -0.206 4.264 4.470 0.000 0.000 0.309 171 S C 0.703 175.059 174.600 -0.407 0.000 1.222 171 S CA 1.178 59.146 58.200 -0.387 0.000 0.922 171 S CB -2.666 60.346 63.200 -0.312 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.356 112.989 114.554 -0.349 0.000 2.862 172 T HA 0.709 5.059 4.350 0.000 0.000 0.276 172 T C -0.313 174.041 174.700 -0.577 0.000 0.974 172 T CA -0.515 61.419 62.100 -0.276 0.000 0.966 172 T CB 0.833 69.611 68.868 -0.151 0.000 1.072 172 T HN 0.176 nan 8.240 nan 0.000 0.538 173 Y N -0.766 119.285 120.300 -0.415 0.000 2.485 173 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 173 Y C 0.433 175.778 175.900 -0.925 0.000 0.998 173 Y CA -0.790 56.955 58.100 -0.593 0.000 1.059 173 Y CB 2.696 40.774 38.460 -0.637 0.000 1.234 173 Y HN 0.775 nan 8.280 nan 0.000 0.461 174 S N 2.979 118.535 115.700 -0.240 0.000 2.634 174 S HA 0.757 5.227 4.470 0.000 0.000 0.296 174 S C -1.300 173.462 174.600 0.270 0.000 1.104 174 S CA -0.878 57.332 58.200 0.017 0.000 0.920 174 S CB 1.919 65.141 63.200 0.035 0.000 1.111 174 S HN 0.662 nan 8.310 nan 0.000 0.493 175 M N 2.312 122.138 119.600 0.376 0.000 2.413 175 M HA 0.471 4.951 4.480 0.000 0.000 0.287 175 M C -1.650 174.729 176.300 0.132 0.000 1.186 175 M CA -0.380 55.009 55.300 0.148 0.000 0.927 175 M CB 1.976 34.644 32.600 0.114 0.000 1.715 175 M HN 0.738 nan 8.290 nan 0.000 0.478 176 S N 2.075 117.783 115.700 0.013 0.000 2.482 176 S HA 0.740 5.210 4.470 0.000 0.000 0.303 176 S C -1.010 173.565 174.600 -0.042 0.000 1.091 176 S CA -0.596 57.679 58.200 0.124 0.000 1.057 176 S CB 1.919 65.270 63.200 0.251 0.000 1.031 176 S HN 0.672 nan 8.310 nan 0.000 0.485 177 S N 2.147 117.871 115.700 0.040 0.000 2.659 177 S HA 0.632 5.102 4.470 0.000 0.000 0.312 177 S C -0.997 173.749 174.600 0.244 0.000 1.114 177 S CA -0.435 57.852 58.200 0.145 0.000 1.063 177 S CB 0.905 64.266 63.200 0.267 0.000 0.996 177 S HN 0.812 nan 8.310 nan 0.000 0.478 178 T N 5.494 120.090 114.554 0.071 0.000 2.791 178 T HA 0.418 4.768 4.350 0.000 0.000 0.288 178 T C -0.773 173.763 174.700 -0.273 0.000 0.999 178 T CA -0.407 61.650 62.100 -0.073 0.000 0.952 178 T CB 0.911 69.728 68.868 -0.086 0.000 0.938 178 T HN 0.551 nan 8.240 nan 0.000 0.444 179 L N 4.216 125.053 121.223 -0.642 0.000 2.264 179 L HA 0.614 4.954 4.340 0.000 0.000 0.289 179 L C -0.238 176.357 176.870 -0.459 0.000 1.044 179 L CA 0.304 54.667 54.840 -0.795 0.000 0.807 179 L CB 0.918 42.027 42.059 -1.584 0.000 1.192 179 L HN 0.538 nan 8.230 nan 0.000 0.425 180 T N 6.382 120.762 114.554 -0.289 0.000 2.829 180 T HA 0.708 5.058 4.350 0.000 0.000 0.280 180 T C -0.216 174.406 174.700 -0.130 0.000 0.999 180 T CA -0.369 61.615 62.100 -0.193 0.000 0.983 180 T CB 1.142 69.929 68.868 -0.135 0.000 0.968 180 T HN 0.518 nan 8.240 nan 0.000 0.446 181 L N 1.223 122.390 121.223 -0.093 0.000 2.223 181 L HA 0.680 5.020 4.340 0.000 0.000 0.243 181 L C 0.426 177.296 176.870 -0.000 0.000 1.105 181 L CA -1.382 53.450 54.840 -0.014 0.000 0.943 181 L CB 1.885 43.984 42.059 0.068 0.000 1.542 181 L HN 0.654 nan 8.230 nan 0.000 0.437 182 T N -3.176 111.407 114.554 0.048 0.000 2.909 182 T HA 0.190 4.540 4.350 0.000 0.000 0.286 182 T C 0.700 175.452 174.700 0.087 0.000 1.002 182 T CA -0.641 61.486 62.100 0.045 0.000 1.074 182 T CB 1.728 70.625 68.868 0.048 0.000 0.984 182 T HN 0.703 nan 8.240 nan 0.000 0.495 183 K N 1.328 121.764 120.400 0.061 0.000 2.127 183 K HA -0.236 4.084 4.320 0.000 0.000 0.208 183 K C 1.125 177.820 176.600 0.157 0.000 1.047 183 K CA 2.197 58.545 56.287 0.102 0.000 0.927 183 K CB -0.242 32.292 32.500 0.056 0.000 0.716 183 K HN 0.692 nan 8.250 nan 0.000 0.450 184 D N 0.344 120.806 120.400 0.104 0.000 2.103 184 D HA -0.156 4.484 4.640 0.000 0.000 0.199 184 D C 1.832 178.195 176.300 0.105 0.000 0.978 184 D CA 0.915 54.966 54.000 0.085 0.000 0.829 184 D CB -0.185 40.646 40.800 0.051 0.000 0.981 184 D HN 0.432 nan 8.370 nan 0.000 0.464 185 E N -0.049 120.230 120.200 0.131 0.000 2.085 185 E HA -0.223 4.127 4.350 0.000 0.000 0.194 185 E C 2.089 178.864 176.600 0.292 0.000 0.994 185 E CA 0.767 57.273 56.400 0.177 0.000 0.801 185 E CB -0.120 29.680 29.700 0.167 0.000 0.743 185 E HN 0.366 nan 8.360 nan 0.000 0.453 186 Y N 1.266 121.665 120.300 0.165 0.000 2.200 186 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 186 Y C 1.903 177.950 175.900 0.245 0.000 1.137 186 Y CA 1.469 59.699 58.100 0.217 0.000 1.163 186 Y CB 0.174 38.650 38.460 0.028 0.000 0.988 186 Y HN -0.021 nan 8.280 nan 0.000 0.518 187 E N 0.608 120.826 120.200 0.030 0.000 2.472 187 E HA -0.133 4.217 4.350 0.000 0.000 0.200 187 E C 1.497 178.045 176.600 -0.086 0.000 1.046 187 E CA 0.657 57.009 56.400 -0.081 0.000 0.871 187 E CB -0.264 29.450 29.700 0.023 0.000 0.806 187 E HN 0.480 nan 8.360 nan 0.000 0.533 188 R N 0.335 120.794 120.500 -0.068 0.000 2.335 188 R HA 0.032 4.372 4.340 0.000 0.000 0.223 188 R C -0.010 175.923 176.300 -0.611 0.000 0.940 188 R CA 0.275 56.223 56.100 -0.253 0.000 1.086 188 R CB 0.166 30.335 30.300 -0.218 0.000 1.073 188 R HN 0.119 nan 8.270 nan 0.000 0.504 189 H N -3.018 116.026 119.070 -0.044 0.000 2.960 189 H HA 0.110 4.666 4.556 -0.000 0.000 0.323 189 H C -0.441 174.836 175.328 -0.085 0.000 1.326 189 H CA -0.703 55.282 56.048 -0.105 0.000 1.124 189 H CB 1.530 31.164 29.762 -0.214 0.000 1.853 189 H HN -0.101 nan 8.280 nan 0.000 0.536 190 N N -0.226 118.469 118.700 -0.009 0.000 2.782 190 N HA -0.061 4.679 4.740 0.000 0.000 0.244 190 N C -0.270 175.246 175.510 0.010 0.000 1.029 190 N CA 0.597 53.668 53.050 0.035 0.000 0.999 190 N CB 0.491 38.983 38.487 0.008 0.000 1.634 190 N HN 0.432 nan 8.380 nan 0.000 0.478 191 S N -0.182 115.402 115.700 -0.193 0.000 2.513 191 S HA 0.395 4.865 4.470 0.000 0.000 0.276 191 S C -1.192 173.069 174.600 -0.565 0.000 1.254 191 S CA -0.485 57.565 58.200 -0.250 0.000 1.053 191 S CB 0.279 63.371 63.200 -0.180 0.000 0.958 191 S HN 0.237 nan 8.310 nan 0.000 0.491 192 Y N 1.194 121.218 120.300 -0.459 0.000 2.338 192 Y HA 0.492 5.042 4.550 0.000 0.000 0.333 192 Y C 0.393 176.076 175.900 -0.362 0.000 0.968 192 Y CA -0.615 57.238 58.100 -0.412 0.000 1.123 192 Y CB 2.480 40.569 38.460 -0.618 0.000 1.165 192 Y HN 0.708 nan 8.280 nan 0.000 0.452 193 T N 2.501 117.029 114.554 -0.044 0.000 2.876 193 T HA 0.397 4.747 4.350 0.000 0.000 0.289 193 T C -1.329 173.212 174.700 -0.265 0.000 1.014 193 T CA -0.565 61.459 62.100 -0.126 0.000 0.986 193 T CB 1.403 70.191 68.868 -0.134 0.000 1.021 193 T HN 0.717 nan 8.240 nan 0.000 0.458 194 c N 4.426 122.759 118.600 -0.445 0.000 2.319 194 c HA 0.746 5.316 4.570 0.000 0.000 0.323 194 c C -0.502 173.315 174.090 -0.454 0.000 1.277 194 c CA -0.469 55.382 56.329 -0.797 0.000 1.517 194 c CB -0.709 41.260 42.510 -0.902 0.000 2.206 194 c HN 1.043 nan 8.230 nan 0.000 0.486 195 E N 4.731 124.683 120.200 -0.414 0.000 2.272 195 E HA 0.744 5.094 4.350 0.000 0.000 0.269 195 E C -1.174 175.295 176.600 -0.218 0.000 0.877 195 E CA -0.629 55.621 56.400 -0.249 0.000 0.755 195 E CB 1.881 31.476 29.700 -0.175 0.000 1.192 195 E HN 0.800 nan 8.360 nan 0.000 0.422 196 A N 2.586 125.306 122.820 -0.168 0.000 2.331 196 A HA 0.524 4.844 4.320 0.000 0.000 0.320 196 A C -0.465 177.067 177.584 -0.088 0.000 1.138 196 A CA -0.779 51.172 52.037 -0.143 0.000 0.790 196 A CB 1.630 20.522 19.000 -0.181 0.000 1.206 196 A HN 0.579 nan 8.150 nan 0.000 0.470 197 T N 3.430 117.946 114.554 -0.063 0.000 3.145 197 T HA 0.271 4.621 4.350 0.000 0.000 0.348 197 T C -0.385 174.307 174.700 -0.013 0.000 1.299 197 T CA 0.113 62.191 62.100 -0.036 0.000 1.037 197 T CB -0.703 68.141 68.868 -0.040 0.000 1.122 197 T HN 0.645 nan 8.240 nan 0.000 0.600 198 H N 2.508 121.517 119.070 -0.103 0.000 2.492 198 H HA 0.234 4.790 4.556 0.000 0.000 0.345 198 H C 1.102 176.403 175.328 -0.045 0.000 1.136 198 H CA -0.721 55.271 56.048 -0.095 0.000 1.202 198 H CB 1.531 31.216 29.762 -0.129 0.000 1.524 198 H HN 0.501 nan 8.280 nan 0.000 0.506 199 K N 0.856 121.052 120.400 -0.341 0.000 2.442 199 K HA -0.101 4.219 4.320 0.000 0.000 0.199 199 K C 1.171 177.770 176.600 -0.001 0.000 1.044 199 K CA 1.667 57.858 56.287 -0.160 0.000 0.941 199 K CB -0.160 32.215 32.500 -0.209 0.000 0.759 199 K HN 0.462 nan 8.250 nan 0.000 0.472 200 T N -2.362 112.295 114.554 0.171 0.000 3.163 200 T HA -0.004 4.346 4.350 0.000 0.000 0.260 200 T C 0.576 175.342 174.700 0.110 0.000 1.156 200 T CA 0.198 62.420 62.100 0.203 0.000 1.072 200 T CB -0.015 69.039 68.868 0.310 0.000 0.937 200 T HN 0.226 nan 8.240 nan 0.000 0.528 201 S N -1.337 114.407 115.700 0.074 0.000 2.567 201 S HA 0.443 4.913 4.470 0.000 0.000 0.270 201 S C 0.660 175.269 174.600 0.016 0.000 1.152 201 S CA -0.013 58.210 58.200 0.039 0.000 0.835 201 S CB 1.355 64.577 63.200 0.035 0.000 1.115 201 S HN 0.116 nan 8.310 nan 0.000 0.459 202 T N 1.364 115.923 114.554 0.007 0.000 2.851 202 T HA 0.145 4.495 4.350 0.000 0.000 0.262 202 T C 0.821 175.516 174.700 -0.009 0.000 1.043 202 T CA 1.500 63.598 62.100 -0.003 0.000 1.140 202 T CB -0.606 68.260 68.868 -0.004 0.000 0.872 202 T HN 0.956 nan 8.240 nan 0.000 0.446 203 S N 3.769 119.465 115.700 -0.008 0.000 2.465 203 S HA 0.495 4.965 4.470 0.000 0.000 0.279 203 S C -2.637 171.952 174.600 -0.019 0.000 1.201 203 S CA -1.455 56.735 58.200 -0.015 0.000 1.053 203 S CB 1.047 64.238 63.200 -0.015 0.000 0.953 203 S HN 0.347 nan 8.310 nan 0.000 0.488 204 P HA 0.156 nan 4.420 nan 0.000 0.267 204 P C -0.067 177.203 177.300 -0.051 0.000 1.205 204 P CA -0.307 62.769 63.100 -0.040 0.000 0.765 204 P CB 0.385 32.052 31.700 -0.055 0.000 0.828 205 I N 2.643 123.181 120.570 -0.053 0.000 2.815 205 I HA 0.021 4.191 4.170 0.000 0.000 0.291 205 I C 0.685 176.749 176.117 -0.088 0.000 1.209 205 I CA 0.440 61.703 61.300 -0.061 0.000 1.431 205 I CB 0.294 38.256 38.000 -0.062 0.000 1.351 205 I HN 0.128 nan 8.210 nan 0.000 0.585 206 V N 6.221 126.086 119.914 -0.082 0.000 3.007 206 V HA 0.598 4.718 4.120 0.000 0.000 0.311 206 V C -0.357 175.680 176.094 -0.095 0.000 1.120 206 V CA -0.882 61.354 62.300 -0.105 0.000 0.980 206 V CB 2.407 34.174 31.823 -0.092 0.000 1.033 206 V HN 0.578 nan 8.190 nan 0.000 0.429 207 K N 1.477 121.805 120.400 -0.120 0.000 2.523 207 K HA 0.805 5.125 4.320 0.000 0.000 0.257 207 K C -0.986 175.562 176.600 -0.087 0.000 0.932 207 K CA -0.404 55.830 56.287 -0.090 0.000 0.812 207 K CB 2.140 34.583 32.500 -0.096 0.000 1.326 207 K HN 0.784 nan 8.250 nan 0.000 0.433 208 S N 1.513 117.194 115.700 -0.031 0.000 2.625 208 S HA 0.862 5.332 4.470 0.000 0.000 0.271 208 S C -1.895 172.759 174.600 0.090 0.000 1.161 208 S CA -0.700 57.476 58.200 -0.040 0.000 0.820 208 S CB 0.815 63.965 63.200 -0.084 0.000 1.137 208 S HN 0.451 nan 8.310 nan 0.000 0.470 209 F N 0.323 120.331 119.950 0.096 0.000 2.713 209 F HA 0.696 5.223 4.527 0.000 0.000 0.311 209 F C -1.343 174.554 175.800 0.161 0.000 1.141 209 F CA -0.911 57.150 58.000 0.102 0.000 0.939 209 F CB 0.945 40.002 39.000 0.097 0.000 1.325 209 F HN 0.524 nan 8.300 nan 0.000 0.453 210 N N 1.332 120.310 118.700 0.463 0.000 2.260 210 N HA 0.315 5.055 4.740 0.000 0.000 0.293 210 N C -0.151 175.588 175.510 0.382 0.000 1.058 210 N CA -0.815 52.437 53.050 0.338 0.000 0.824 210 N CB 2.959 41.534 38.487 0.146 0.000 1.551 210 N HN 0.673 nan 8.380 nan 0.000 0.475 211 R N 0.430 121.132 120.500 0.338 0.000 2.341 211 R HA 0.052 4.392 4.340 0.000 0.000 0.213 211 R C 0.018 176.396 176.300 0.131 0.000 1.082 211 R CA 0.819 57.050 56.100 0.218 0.000 1.017 211 R CB -0.113 30.257 30.300 0.117 0.000 0.860 211 R HN 0.493 nan 8.270 nan 0.000 0.473 212 N N 0.000 118.773 118.700 0.121 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.096 53.050 0.077 0.000 0.885 212 N CB 0.000 38.517 38.487 0.049 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667