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 1yed_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLESGVPD RFTGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILXXX RADAAPTVSI FPPSSEQLTS GGASVVcFLN NFYPKDINVK DATA SEQUENCE WKIDGSERQN GVLNSWTDQD SKDSTYSMSS TLTLTKDEYE RHNSYTcEAT DATA SEQUENCE HKTSTSPIVK SFNRXXXXXN EC 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 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 2 I N -0.642 119.900 120.570 -0.046 0.000 8.308 2 I HA -0.143 4.027 4.170 0.000 0.000 0.126 2 I C -1.057 175.059 176.117 -0.002 0.000 1.854 2 I CA 0.210 61.486 61.300 -0.040 0.000 2.037 2 I CB -0.662 37.328 38.000 -0.015 0.000 3.807 2 I HN 0.235 nan 8.210 nan 0.000 0.169 3 V N 6.984 126.903 119.914 0.008 0.000 2.409 3 V HA 0.630 4.750 4.120 0.000 0.000 0.291 3 V C 0.129 176.248 176.094 0.041 0.000 1.020 3 V CA -0.687 61.629 62.300 0.027 0.000 0.848 3 V CB 1.690 33.528 31.823 0.024 0.000 0.990 3 V HN 0.551 nan 8.190 nan 0.000 0.430 4 M N 3.415 123.044 119.600 0.048 0.000 2.238 4 M HA 0.448 4.928 4.480 0.000 0.000 0.350 4 M C -0.088 176.256 176.300 0.074 0.000 1.138 4 M CA -0.047 55.285 55.300 0.052 0.000 1.040 4 M CB 1.306 33.917 32.600 0.018 0.000 1.639 4 M HN 0.528 nan 8.290 nan 0.000 0.451 5 T N 3.887 118.491 114.554 0.083 0.000 2.791 5 T HA 0.435 4.785 4.350 0.000 0.000 0.288 5 T C -0.086 174.680 174.700 0.110 0.000 0.999 5 T CA -0.514 61.639 62.100 0.089 0.000 0.952 5 T CB 1.321 70.233 68.868 0.073 0.000 0.938 5 T HN 0.514 nan 8.240 nan 0.000 0.444 6 Q N 1.714 121.585 119.800 0.118 0.000 2.214 6 Q HA 0.758 5.098 4.340 0.000 0.000 0.251 6 Q C -0.693 175.374 176.000 0.112 0.000 0.936 6 Q CA -0.779 55.111 55.803 0.144 0.000 0.894 6 Q CB 1.597 30.436 28.738 0.168 0.000 1.252 6 Q HN 0.754 nan 8.270 nan 0.000 0.448 7 S N 1.071 116.840 115.700 0.115 0.000 2.548 7 S HA 0.500 4.970 4.470 0.000 0.000 0.278 7 S C -2.763 171.877 174.600 0.067 0.000 1.150 7 S CA -1.190 57.056 58.200 0.077 0.000 0.907 7 S CB 1.607 64.844 63.200 0.062 0.000 1.108 7 S HN 0.423 nan 8.310 nan 0.000 0.459 8 P HA 0.273 nan 4.420 nan 0.000 0.277 8 P C 0.486 177.812 177.300 0.042 0.000 1.271 8 P CA -0.663 62.459 63.100 0.036 0.000 0.795 8 P CB 0.717 32.430 31.700 0.021 0.000 1.101 9 L N -0.523 120.720 121.223 0.034 0.000 2.156 9 L HA 0.019 4.359 4.340 0.000 0.000 0.208 9 L C 1.072 177.959 176.870 0.028 0.000 1.095 9 L CA 2.146 57.005 54.840 0.032 0.000 0.770 9 L CB -1.004 41.070 42.059 0.026 0.000 0.914 9 L HN 0.651 nan 8.230 nan 0.000 0.439 10 T N -2.257 112.314 114.554 0.028 0.000 2.802 10 T HA 0.569 4.919 4.350 0.000 0.000 0.311 10 T C -0.994 173.722 174.700 0.028 0.000 1.405 10 T CA -0.783 61.336 62.100 0.031 0.000 1.016 10 T CB 2.151 71.035 68.868 0.026 0.000 1.352 10 T HN 0.054 nan 8.240 nan 0.000 0.498 11 L N -1.900 119.343 121.223 0.034 0.000 2.592 11 L HA 0.848 5.188 4.340 0.000 0.000 0.258 11 L C -1.074 175.817 176.870 0.035 0.000 0.926 11 L CA -0.811 54.043 54.840 0.024 0.000 0.885 11 L CB 1.840 43.901 42.059 0.004 0.000 1.380 11 L HN 0.713 nan 8.230 nan 0.000 0.415 12 S N 1.988 117.709 115.700 0.034 0.000 2.508 12 S HA 0.898 5.368 4.470 0.000 0.000 0.284 12 S C -0.462 174.155 174.600 0.027 0.000 1.192 12 S CA -0.670 57.561 58.200 0.050 0.000 1.070 12 S CB 1.772 65.011 63.200 0.066 0.000 1.004 12 S HN 0.579 nan 8.310 nan 0.000 0.493 13 V N 2.913 122.842 119.914 0.024 0.000 2.569 13 V HA 0.308 4.428 4.120 0.000 0.000 0.301 13 V C -0.186 175.903 176.094 -0.009 0.000 1.044 13 V CA -0.867 61.430 62.300 -0.004 0.000 0.874 13 V CB 2.172 33.977 31.823 -0.030 0.000 1.002 13 V HN 0.985 nan 8.190 nan 0.000 0.424 14 T N 5.485 120.031 114.554 -0.013 0.000 2.817 14 T HA 0.280 4.630 4.350 0.000 0.000 0.295 14 T C 0.474 175.151 174.700 -0.038 0.000 0.958 14 T CA 0.069 62.154 62.100 -0.025 0.000 1.157 14 T CB 0.263 69.121 68.868 -0.017 0.000 0.898 14 T HN 0.700 nan 8.240 nan 0.000 0.536 15 I N 2.520 123.061 120.570 -0.048 0.000 3.015 15 I HA 0.189 4.359 4.170 0.000 0.000 0.309 15 I C 1.108 177.199 176.117 -0.043 0.000 1.229 15 I CA 1.535 62.807 61.300 -0.047 0.000 1.430 15 I CB -0.569 37.401 38.000 -0.051 0.000 1.347 15 I HN 0.940 nan 8.210 nan 0.000 0.544 16 G N 4.810 113.582 108.800 -0.047 0.000 2.391 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 16 G C 0.152 175.020 174.900 -0.054 0.000 1.012 16 G CA -0.272 44.800 45.100 -0.046 0.000 0.651 16 G HN 0.644 nan 8.290 nan 0.000 0.494 17 Q N 1.747 121.514 119.800 -0.054 0.000 2.317 17 Q HA 0.520 4.860 4.340 0.000 0.000 0.229 17 Q C -2.123 173.826 176.000 -0.085 0.000 0.984 17 Q CA -1.351 54.416 55.803 -0.059 0.000 0.911 17 Q CB 1.368 30.078 28.738 -0.047 0.000 1.217 17 Q HN 0.428 nan 8.270 nan 0.000 0.501 18 P HA 0.564 nan 4.420 nan 0.000 0.287 18 P C -1.537 175.685 177.300 -0.131 0.000 1.296 18 P CA -0.528 62.496 63.100 -0.128 0.000 0.811 18 P CB 1.381 33.012 31.700 -0.115 0.000 1.211 19 A N -0.215 122.501 122.820 -0.174 0.000 2.574 19 A HA 0.623 4.943 4.320 0.000 0.000 0.297 19 A C -1.109 176.352 177.584 -0.205 0.000 1.062 19 A CA -0.455 51.479 52.037 -0.172 0.000 0.686 19 A CB 0.913 19.798 19.000 -0.192 0.000 1.285 19 A HN 0.320 nan 8.150 nan 0.000 0.403 20 S N 1.063 116.663 115.700 -0.167 0.000 2.774 20 S HA 0.508 4.978 4.470 0.000 0.000 0.297 20 S C -0.762 173.752 174.600 -0.144 0.000 1.143 20 S CA -0.240 57.859 58.200 -0.168 0.000 1.090 20 S CB 0.293 63.427 63.200 -0.111 0.000 1.019 20 S HN 0.512 nan 8.310 nan 0.000 0.482 21 I N 2.717 123.158 120.570 -0.215 0.000 2.472 21 I HA 0.442 4.612 4.170 0.000 0.000 0.290 21 I C 0.625 176.742 176.117 0.000 0.000 1.016 21 I CA 0.185 61.412 61.300 -0.122 0.000 1.348 21 I CB 1.508 39.383 38.000 -0.208 0.000 1.417 21 I HN 0.518 nan 8.210 nan 0.000 0.521 22 S N 5.122 120.906 115.700 0.140 0.000 2.532 22 S HA 0.711 5.181 4.470 0.000 0.000 0.301 22 S C -1.087 173.720 174.600 0.344 0.000 1.083 22 S CA -0.524 57.809 58.200 0.222 0.000 1.025 22 S CB 1.401 64.674 63.200 0.123 0.000 1.056 22 S HN 0.803 nan 8.310 nan 0.000 0.494 23 c N 4.605 123.438 118.600 0.388 0.000 2.522 23 c HA 0.677 5.247 4.570 0.000 0.000 0.344 23 c C -0.918 173.341 174.090 0.281 0.000 1.104 23 c CA -0.570 55.943 56.329 0.306 0.000 1.317 23 c CB -0.309 42.331 42.510 0.216 0.000 1.896 23 c HN 1.040 nan 8.230 nan 0.000 0.443 24 K N 2.919 123.432 120.400 0.188 0.000 2.123 24 K HA 0.754 5.075 4.320 0.000 0.000 0.259 24 K C -0.060 176.633 176.600 0.155 0.000 0.960 24 K CA -0.066 56.315 56.287 0.157 0.000 0.872 24 K CB 1.705 34.259 32.500 0.090 0.000 1.079 24 K HN 0.799 nan 8.250 nan 0.000 0.440 25 S N -0.630 115.171 115.700 0.169 0.000 2.607 25 S HA 0.234 4.704 4.470 0.000 0.000 0.303 25 S C 0.741 175.393 174.600 0.086 0.000 1.086 25 S CA -0.579 57.705 58.200 0.140 0.000 0.995 25 S CB 1.682 65.009 63.200 0.212 0.000 1.084 25 S HN 0.565 nan 8.310 nan 0.000 0.507 26 S N 0.917 116.649 115.700 0.054 0.000 2.470 26 S HA 0.029 4.499 4.470 0.000 0.000 0.225 26 S C 1.045 175.650 174.600 0.009 0.000 1.006 26 S CA 0.947 59.161 58.200 0.024 0.000 0.934 26 S CB -0.510 62.693 63.200 0.005 0.000 0.778 26 S HN 0.671 nan 8.310 nan 0.000 0.517 27 S N 2.011 117.711 115.700 0.000 0.000 2.930 27 S HA 0.112 4.582 4.470 0.000 0.000 0.253 27 S C 1.246 175.846 174.600 0.000 0.000 1.083 27 S CA 0.116 58.321 58.200 0.008 0.000 0.836 27 S CB -0.359 62.853 63.200 0.020 0.000 0.814 27 S HN 0.741 nan 8.310 nan 0.000 0.467 28 N N 2.471 121.173 118.700 0.003 0.000 2.575 28 N HA 0.095 4.835 4.740 0.000 0.000 0.192 28 N C 1.130 176.621 175.510 -0.030 0.000 1.200 28 N CA 0.987 54.037 53.050 -0.000 0.000 0.897 28 N CB -0.770 37.735 38.487 0.030 0.000 0.990 28 N HN 0.543 nan 8.380 nan 0.000 0.449 29 G N -0.633 108.138 108.800 -0.048 0.000 2.155 29 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 29 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 29 G C -0.100 174.736 174.900 -0.108 0.000 0.983 29 G CA 0.509 45.575 45.100 -0.057 0.000 0.676 29 G HN 0.491 nan 8.290 nan 0.000 0.528 30 K N 0.562 120.841 120.400 -0.200 0.000 2.110 30 K HA 0.685 5.005 4.320 0.000 0.000 0.263 30 K C 0.062 176.347 176.600 -0.525 0.000 0.975 30 K CA -0.048 56.012 56.287 -0.377 0.000 0.895 30 K CB 1.294 33.462 32.500 -0.554 0.000 1.060 30 K HN 0.031 nan 8.250 nan 0.000 0.448 31 T N 3.408 117.705 114.554 -0.429 0.000 2.842 31 T HA 0.261 4.611 4.350 0.000 0.000 0.308 31 T C -1.030 173.471 174.700 -0.332 0.000 1.041 31 T CA -0.482 61.440 62.100 -0.298 0.000 0.964 31 T CB -0.018 68.825 68.868 -0.041 0.000 0.972 31 T HN 0.229 nan 8.240 nan 0.000 0.460 32 Y N 4.084 124.329 120.300 -0.090 0.000 2.636 32 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 32 Y C 0.112 175.871 175.900 -0.234 0.000 1.169 32 Y CA -1.271 56.748 58.100 -0.134 0.000 1.498 32 Y CB 0.140 38.521 38.460 -0.132 0.000 1.362 32 Y HN 0.308 nan 8.280 nan 0.000 0.494 33 L N 5.397 126.530 121.223 -0.150 0.000 2.406 33 L HA 0.520 4.860 4.340 0.000 0.000 0.272 33 L C -1.459 175.256 176.870 -0.258 0.000 0.980 33 L CA -0.300 54.317 54.840 -0.372 0.000 0.831 33 L CB 1.296 42.911 42.059 -0.740 0.000 1.253 33 L HN 0.582 nan 8.230 nan 0.000 0.406 34 N N 3.712 122.231 118.700 -0.302 0.000 2.328 34 N HA 0.454 5.194 4.740 0.000 0.000 0.299 34 N C -1.638 173.720 175.510 -0.254 0.000 1.179 34 N CA -0.421 52.543 53.050 -0.144 0.000 0.793 34 N CB 1.797 40.245 38.487 -0.066 0.000 1.366 34 N HN 0.472 nan 8.380 nan 0.000 0.493 35 W N 1.131 122.460 121.300 0.048 0.000 2.538 35 W HA 0.526 5.186 4.660 0.000 0.000 0.322 35 W C -0.297 176.304 176.519 0.136 0.000 1.028 35 W CA -0.574 56.839 57.345 0.113 0.000 1.228 35 W CB 1.145 30.691 29.460 0.144 0.000 1.356 35 W HN 0.131 nan 8.180 nan 0.000 0.452 36 L N 3.531 125.005 121.223 0.418 0.000 2.332 36 L HA 0.506 4.846 4.340 0.000 0.000 0.269 36 L C 0.576 177.624 176.870 0.296 0.000 1.016 36 L CA -0.787 54.237 54.840 0.306 0.000 0.809 36 L CB 1.635 43.862 42.059 0.280 0.000 1.280 36 L HN 0.594 nan 8.230 nan 0.000 0.447 37 L N 0.044 121.337 121.223 0.117 0.000 2.738 37 L HA 0.231 4.571 4.340 0.000 0.000 0.178 37 L C -0.041 176.780 176.870 -0.082 0.000 1.281 37 L CA 0.272 55.042 54.840 -0.117 0.000 0.864 37 L CB 0.473 42.426 42.059 -0.176 0.000 1.224 37 L HN 0.841 nan 8.230 nan 0.000 0.520 38 Q N 1.548 121.331 119.800 -0.029 0.000 2.336 38 Q HA -0.144 4.196 4.340 0.000 0.000 0.332 38 Q C -0.854 175.119 176.000 -0.045 0.000 1.265 38 Q CA 0.182 55.988 55.803 0.006 0.000 0.828 38 Q CB -0.231 28.573 28.738 0.109 0.000 0.984 38 Q HN 0.402 nan 8.270 nan 0.000 0.317 39 R N 3.695 124.167 120.500 -0.046 0.000 2.541 39 R HA 0.495 4.835 4.340 0.000 0.000 0.263 39 R C -2.192 174.095 176.300 -0.021 0.000 1.112 39 R CA -1.650 54.423 56.100 -0.046 0.000 1.170 39 R CB 0.295 30.573 30.300 -0.037 0.000 1.167 39 R HN 0.325 nan 8.270 nan 0.000 0.582 40 P HA -0.011 nan 4.420 nan 0.000 0.262 40 P C 0.194 177.490 177.300 -0.007 0.000 1.199 40 P CA 1.049 64.144 63.100 -0.008 0.000 0.763 40 P CB 0.434 32.124 31.700 -0.016 0.000 0.790 41 G N 1.788 110.588 108.800 0.001 0.000 2.148 41 G HA2 -0.239 3.722 3.960 0.000 0.000 0.254 41 G HA3 -0.239 3.722 3.960 0.000 0.000 0.254 41 G C 0.026 174.923 174.900 -0.004 0.000 0.981 41 G CA -0.216 44.883 45.100 -0.001 0.000 0.670 41 G HN 0.563 nan 8.290 nan 0.000 0.528 42 Q N -0.682 119.115 119.800 -0.004 0.000 2.552 42 Q HA 0.669 5.009 4.340 0.000 0.000 0.289 42 Q C -0.267 175.732 176.000 -0.003 0.000 1.097 42 Q CA -0.666 55.133 55.803 -0.006 0.000 0.812 42 Q CB 1.757 30.489 28.738 -0.011 0.000 1.460 42 Q HN 0.209 nan 8.270 nan 0.000 0.452 43 S N 1.317 117.013 115.700 -0.006 0.000 2.632 43 S HA 0.415 4.885 4.470 0.000 0.000 0.267 43 S C -2.295 172.306 174.600 0.002 0.000 1.276 43 S CA -0.920 57.276 58.200 -0.007 0.000 0.998 43 S CB 0.455 63.648 63.200 -0.012 0.000 0.953 43 S HN 0.325 nan 8.310 nan 0.000 0.547 44 P HA 0.363 nan 4.420 nan 0.000 0.272 44 P C -0.841 176.476 177.300 0.028 0.000 1.223 44 P CA -0.273 62.847 63.100 0.034 0.000 0.784 44 P CB 0.454 32.171 31.700 0.028 0.000 0.923 45 K N 1.265 121.688 120.400 0.039 0.000 2.464 45 K HA 0.396 4.716 4.320 0.000 0.000 0.253 45 K C -0.881 175.749 176.600 0.050 0.000 0.933 45 K CA -0.908 55.395 56.287 0.026 0.000 0.801 45 K CB 1.575 34.075 32.500 0.000 0.000 1.271 45 K HN 0.194 nan 8.250 nan 0.000 0.430 46 R N 3.569 124.097 120.500 0.046 0.000 2.438 46 R HA 0.223 4.563 4.340 0.000 0.000 0.287 46 R C -0.134 176.212 176.300 0.078 0.000 1.077 46 R CA -0.043 56.103 56.100 0.076 0.000 1.034 46 R CB 0.395 30.729 30.300 0.056 0.000 0.993 46 R HN 0.671 nan 8.270 nan 0.000 0.459 47 L N 4.640 125.935 121.223 0.120 0.000 2.515 47 L HA 0.402 4.742 4.340 0.000 0.000 0.202 47 L C 0.011 176.953 176.870 0.119 0.000 1.056 47 L CA 0.792 55.669 54.840 0.062 0.000 0.847 47 L CB 0.468 42.544 42.059 0.028 0.000 1.131 47 L HN 0.577 nan 8.230 nan 0.000 0.484 48 I N -0.648 120.050 120.570 0.213 0.000 2.569 48 I HA 0.267 4.438 4.170 0.000 0.000 0.290 48 I C -1.384 174.868 176.117 0.226 0.000 1.088 48 I CA -0.945 60.464 61.300 0.181 0.000 1.047 48 I CB 1.983 40.116 38.000 0.223 0.000 1.237 48 I HN -0.010 nan 8.210 nan 0.000 0.421 49 Y N 3.635 123.984 120.300 0.083 0.000 2.562 49 Y HA 0.763 5.313 4.550 0.000 0.000 0.343 49 Y C 0.274 176.210 175.900 0.059 0.000 1.025 49 Y CA -1.887 56.240 58.100 0.045 0.000 1.082 49 Y CB 0.914 39.386 38.460 0.019 0.000 1.264 49 Y HN 0.457 nan 8.280 nan 0.000 0.478 50 L N 2.076 123.390 121.223 0.151 0.000 3.597 50 L HA -0.382 3.959 4.340 0.000 0.000 0.440 50 L C 0.646 177.516 176.870 -0.000 0.000 1.277 50 L CA 0.585 55.466 54.840 0.068 0.000 0.852 50 L CB -1.757 40.356 42.059 0.089 0.000 1.708 50 L HN 0.912 nan 8.230 nan 0.000 0.885 51 V N -2.927 117.001 119.914 0.023 0.000 0.429 51 V HA -0.475 3.645 4.120 0.000 0.000 0.092 51 V C 1.404 177.575 176.094 0.128 0.000 2.611 51 V CA 2.615 64.975 62.300 0.101 0.000 3.746 51 V CB -1.193 30.717 31.823 0.145 0.000 1.016 51 V HN 0.907 nan 8.190 nan 0.000 1.067 52 S N -2.306 113.409 115.700 0.025 0.000 2.847 52 S HA 0.330 4.801 4.470 0.000 0.000 0.254 52 S C 0.010 174.548 174.600 -0.103 0.000 1.039 52 S CA -0.362 57.837 58.200 -0.002 0.000 1.113 52 S CB 0.373 63.580 63.200 0.013 0.000 1.092 52 S HN 0.692 nan 8.310 nan 0.000 0.620 53 K N 1.995 122.233 120.400 -0.270 0.000 2.263 53 K HA 0.384 4.704 4.320 0.000 0.000 0.282 53 K C -1.022 175.301 176.600 -0.462 0.000 1.089 53 K CA -0.623 55.365 56.287 -0.497 0.000 0.907 53 K CB 0.734 32.623 32.500 -1.018 0.000 1.148 53 K HN 0.116 nan 8.250 nan 0.000 0.470 54 L N 2.801 123.919 121.223 -0.176 0.000 2.456 54 L HA 0.002 4.342 4.340 0.000 0.000 0.272 54 L C 0.966 177.862 176.870 0.044 0.000 1.189 54 L CA 0.801 55.616 54.840 -0.042 0.000 0.846 54 L CB 0.221 42.281 42.059 0.002 0.000 1.111 54 L HN 0.502 nan 8.230 nan 0.000 0.475 55 E N 0.905 121.179 120.200 0.123 0.000 2.314 55 E HA 0.197 4.548 4.350 0.000 0.000 0.262 55 E C -0.450 176.209 176.600 0.098 0.000 1.093 55 E CA -0.348 56.173 56.400 0.202 0.000 0.908 55 E CB 1.070 30.870 29.700 0.167 0.000 1.091 55 E HN 0.516 nan 8.360 nan 0.000 0.425 56 S N 0.322 116.075 115.700 0.087 0.000 2.506 56 S HA 0.294 4.765 4.470 0.000 0.000 0.291 56 S C 0.950 175.564 174.600 0.025 0.000 1.230 56 S CA 0.527 58.756 58.200 0.048 0.000 1.107 56 S CB 0.214 63.436 63.200 0.037 0.000 0.942 56 S HN 0.761 nan 8.310 nan 0.000 0.502 57 G N 2.141 110.952 108.800 0.018 0.000 2.352 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.204 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.204 57 G C 0.088 174.983 174.900 -0.009 0.000 1.004 57 G CA -0.343 44.760 45.100 0.004 0.000 0.648 57 G HN 0.697 nan 8.290 nan 0.000 0.491 58 V N 3.303 123.203 119.914 -0.023 0.000 2.655 58 V HA 0.374 4.494 4.120 0.000 0.000 0.300 58 V C -1.180 174.920 176.094 0.009 0.000 1.044 58 V CA -0.556 61.701 62.300 -0.071 0.000 1.095 58 V CB 0.891 32.652 31.823 -0.104 0.000 0.952 58 V HN 0.235 nan 8.190 nan 0.000 0.485 59 P HA 0.182 nan 4.420 nan 0.000 0.272 59 P C -0.035 177.381 177.300 0.192 0.000 1.223 59 P CA -0.331 62.866 63.100 0.161 0.000 0.784 59 P CB 0.459 32.317 31.700 0.263 0.000 0.923 60 D N 0.816 121.286 120.400 0.117 0.000 2.392 60 D HA -0.070 4.571 4.640 0.000 0.000 0.228 60 D C 1.376 177.720 176.300 0.073 0.000 1.003 60 D CA 0.814 54.864 54.000 0.082 0.000 0.917 60 D CB -0.205 40.621 40.800 0.044 0.000 0.890 60 D HN 0.312 nan 8.370 nan 0.000 0.532 61 R N -0.627 119.935 120.500 0.103 0.000 2.200 61 R HA 0.114 4.455 4.340 0.000 0.000 0.208 61 R C 0.139 176.355 176.300 -0.140 0.000 1.033 61 R CA 0.132 56.213 56.100 -0.032 0.000 1.000 61 R CB 0.127 30.373 30.300 -0.089 0.000 0.906 61 R HN 0.073 nan 8.270 nan 0.000 0.462 62 F N 0.409 120.330 119.950 -0.048 0.000 2.396 62 F HA 0.238 4.765 4.527 0.000 0.000 0.343 62 F C 0.407 176.158 175.800 -0.081 0.000 1.104 62 F CA 0.031 57.984 58.000 -0.077 0.000 1.161 62 F CB 1.575 40.545 39.000 -0.050 0.000 1.146 62 F HN -0.267 nan 8.300 nan 0.000 0.522 63 T N 2.149 116.710 114.554 0.012 0.000 2.881 63 T HA 0.541 4.891 4.350 0.000 0.000 0.291 63 T C 0.023 174.700 174.700 -0.038 0.000 0.990 63 T CA -0.869 61.221 62.100 -0.016 0.000 0.976 63 T CB 1.356 70.192 68.868 -0.054 0.000 0.970 63 T HN 0.826 nan 8.240 nan 0.000 0.438 64 G N 1.207 110.015 108.800 0.012 0.000 2.367 64 G HA2 0.634 4.594 3.960 0.000 0.000 0.314 64 G HA3 0.634 4.594 3.960 0.000 0.000 0.314 64 G C -0.589 174.370 174.900 0.098 0.000 1.130 64 G CA -0.364 44.774 45.100 0.063 0.000 0.864 64 G HN 0.736 nan 8.290 nan 0.000 0.486 65 S N -0.255 115.552 115.700 0.179 0.000 2.661 65 S HA 0.906 5.377 4.470 0.000 0.000 0.268 65 S C -0.212 174.557 174.600 0.281 0.000 1.162 65 S CA 0.582 58.881 58.200 0.166 0.000 0.817 65 S CB 1.264 64.509 63.200 0.074 0.000 1.141 65 S HN 2.384 nan 8.310 nan 0.000 0.477 66 G N 0.498 109.388 108.800 0.150 0.000 2.369 66 G HA2 0.476 4.436 3.960 0.000 0.000 0.307 66 G HA3 0.476 4.436 3.960 0.000 0.000 0.307 66 G C -1.092 173.732 174.900 -0.127 0.000 1.327 66 G CA 0.304 45.398 45.100 -0.011 0.000 0.963 66 G HN 2.077 nan 8.290 nan 0.000 0.590 67 S N -1.485 113.958 115.700 -0.429 0.000 2.639 67 S HA 0.718 5.188 4.470 0.000 0.000 0.319 67 S C 0.829 175.229 174.600 -0.334 0.000 0.991 67 S CA 0.720 58.769 58.200 -0.252 0.000 0.858 67 S CB 1.096 64.225 63.200 -0.119 0.000 1.068 67 S HN 3.079 nan 8.310 nan 0.000 0.458 68 G N 3.021 111.710 108.800 -0.185 0.000 3.377 68 G HA2 -0.324 3.637 3.960 0.000 0.000 0.304 68 G HA3 -0.324 3.637 3.960 0.000 0.000 0.304 68 G C 0.832 175.659 174.900 -0.122 0.000 1.366 68 G CA 1.218 46.251 45.100 -0.111 0.000 1.020 68 G HN 2.304 nan 8.290 nan 0.000 0.621 69 T N -2.129 112.299 114.554 -0.209 0.000 3.058 69 T HA 0.481 4.831 4.350 0.000 0.000 0.278 69 T C -0.084 174.478 174.700 -0.230 0.000 0.974 69 T CA 0.981 63.026 62.100 -0.092 0.000 0.893 69 T CB 0.868 69.742 68.868 0.009 0.000 1.138 69 T HN 0.395 nan 8.240 nan 0.000 0.529 70 D N 1.115 121.221 120.400 -0.490 0.000 2.280 70 D HA 0.627 5.267 4.640 0.000 0.000 0.236 70 D C -1.233 174.690 176.300 -0.627 0.000 1.082 70 D CA -0.228 53.563 54.000 -0.348 0.000 0.834 70 D CB 0.839 41.525 40.800 -0.191 0.000 1.100 70 D HN 0.214 nan 8.370 nan 0.000 0.486 71 F N 0.608 120.631 119.950 0.123 0.000 2.563 71 F HA 0.592 5.119 4.527 0.000 0.000 0.316 71 F C 0.399 176.372 175.800 0.289 0.000 1.076 71 F CA -0.678 57.442 58.000 0.200 0.000 0.921 71 F CB 2.356 41.478 39.000 0.204 0.000 1.209 71 F HN -0.031 nan 8.300 nan 0.000 0.462 72 T N 3.339 118.157 114.554 0.439 0.000 2.921 72 T HA 0.507 4.857 4.350 0.000 0.000 0.297 72 T C -1.811 172.889 174.700 0.000 0.000 1.013 72 T CA -0.466 61.759 62.100 0.208 0.000 0.990 72 T CB 1.725 70.634 68.868 0.068 0.000 1.023 72 T HN 0.421 nan 8.240 nan 0.000 0.447 73 L N 3.640 124.633 121.223 -0.382 0.000 2.305 73 L HA 0.660 5.000 4.340 0.000 0.000 0.284 73 L C -0.791 175.815 176.870 -0.440 0.000 1.013 73 L CA -0.284 54.139 54.840 -0.694 0.000 0.819 73 L CB 0.635 41.767 42.059 -1.545 0.000 1.227 73 L HN 0.483 nan 8.230 nan 0.000 0.417 74 K N 6.309 126.523 120.400 -0.311 0.000 2.270 74 K HA 0.637 4.958 4.320 0.000 0.000 0.255 74 K C -1.225 175.166 176.600 -0.348 0.000 0.936 74 K CA -0.539 55.582 56.287 -0.276 0.000 0.809 74 K CB 2.148 34.541 32.500 -0.177 0.000 1.131 74 K HN 0.575 nan 8.250 nan 0.000 0.427 75 I N 2.315 122.638 120.570 -0.411 0.000 2.382 75 I HA 0.068 4.238 4.170 0.000 0.000 0.286 75 I C 1.225 177.138 176.117 -0.340 0.000 1.002 75 I CA -0.369 60.599 61.300 -0.553 0.000 1.135 75 I CB 1.853 39.436 38.000 -0.696 0.000 1.288 75 I HN 0.720 nan 8.210 nan 0.000 0.448 76 S N 5.299 120.831 115.700 -0.279 0.000 2.335 76 S HA 0.038 4.508 4.470 0.000 0.000 0.216 76 S C 1.102 175.609 174.600 -0.154 0.000 1.032 76 S CA 0.609 58.704 58.200 -0.176 0.000 1.000 76 S CB 0.003 63.126 63.200 -0.128 0.000 0.928 76 S HN 0.605 nan 8.310 nan 0.000 0.434 77 R N 1.192 121.599 120.500 -0.156 0.000 2.337 77 R HA 0.524 4.864 4.340 0.000 0.000 0.319 77 R C -1.691 174.530 176.300 -0.131 0.000 0.954 77 R CA -0.332 55.699 56.100 -0.114 0.000 0.840 77 R CB 1.706 31.961 30.300 -0.074 0.000 1.164 77 R HN 0.187 nan 8.270 nan 0.000 0.472 78 V N 4.570 124.412 119.914 -0.120 0.000 2.508 78 V HA 0.106 4.226 4.120 0.000 0.000 0.281 78 V C 0.417 176.481 176.094 -0.049 0.000 1.041 78 V CA 0.144 62.384 62.300 -0.101 0.000 1.016 78 V CB 1.137 32.905 31.823 -0.091 0.000 0.984 78 V HN 0.687 nan 8.190 nan 0.000 0.478 79 E N 2.834 123.025 120.200 -0.016 0.000 2.222 79 E HA 0.568 4.918 4.350 0.000 0.000 0.267 79 E C 1.011 177.621 176.600 0.017 0.000 0.963 79 E CA -0.298 56.105 56.400 0.005 0.000 0.837 79 E CB 1.718 31.435 29.700 0.028 0.000 1.183 79 E HN 0.639 nan 8.360 nan 0.000 0.403 80 A N 1.759 124.580 122.820 0.002 0.000 1.948 80 A HA -0.232 4.088 4.320 0.000 0.000 0.220 80 A C 2.029 179.623 177.584 0.016 0.000 1.177 80 A CA 2.191 54.225 52.037 -0.005 0.000 0.636 80 A CB -0.732 18.253 19.000 -0.024 0.000 0.815 80 A HN 0.635 nan 8.150 nan 0.000 0.449 81 A N -0.410 122.430 122.820 0.033 0.000 2.209 81 A HA -0.034 4.286 4.320 0.000 0.000 0.212 81 A C 1.132 178.766 177.584 0.083 0.000 1.158 81 A CA 1.199 53.263 52.037 0.045 0.000 0.742 81 A CB -0.338 18.688 19.000 0.043 0.000 0.790 81 A HN 0.498 nan 8.150 nan 0.000 0.472 82 D N -0.231 120.248 120.400 0.131 0.000 2.328 82 D HA 0.104 4.744 4.640 0.000 0.000 0.226 82 D C 0.228 176.647 176.300 0.199 0.000 1.066 82 D CA 0.026 54.169 54.000 0.239 0.000 0.861 82 D CB -0.010 40.981 40.800 0.319 0.000 0.912 82 D HN 0.381 nan 8.370 nan 0.000 0.521 83 L N 0.811 122.091 121.223 0.095 0.000 2.540 83 L HA 0.252 4.592 4.340 0.000 0.000 0.276 83 L C 1.152 178.025 176.870 0.005 0.000 1.212 83 L CA 0.600 55.476 54.840 0.060 0.000 0.893 83 L CB 0.552 42.618 42.059 0.013 0.000 1.138 83 L HN 0.109 nan 8.230 nan 0.000 0.491 84 G N 2.260 111.056 108.800 -0.007 0.000 2.327 84 G HA2 0.291 4.251 3.960 0.000 0.000 0.291 84 G HA3 0.291 4.251 3.960 0.000 0.000 0.291 84 G C -1.860 172.969 174.900 -0.120 0.000 1.290 84 G CA -0.731 44.294 45.100 -0.124 0.000 0.857 84 G HN 0.245 nan 8.290 nan 0.000 0.520 85 V N 1.521 121.327 119.914 -0.180 0.000 2.276 85 V HA 0.352 4.472 4.120 0.000 0.000 0.268 85 V C -0.757 175.197 176.094 -0.234 0.000 1.032 85 V CA -0.721 61.484 62.300 -0.158 0.000 0.810 85 V CB -0.004 31.727 31.823 -0.152 0.000 1.060 85 V HN 0.540 nan 8.190 nan 0.000 0.446 86 Y N 3.465 123.752 120.300 -0.021 0.000 2.610 86 Y HA 0.288 4.838 4.550 0.000 0.000 0.332 86 Y C 0.058 176.019 175.900 0.101 0.000 1.201 86 Y CA 0.617 58.796 58.100 0.131 0.000 1.465 86 Y CB 0.185 38.757 38.460 0.186 0.000 1.283 86 Y HN 0.486 nan 8.280 nan 0.000 0.563 87 Y N 1.032 121.604 120.300 0.455 0.000 2.536 87 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 87 Y C -0.366 175.643 175.900 0.183 0.000 1.000 87 Y CA -1.534 56.764 58.100 0.330 0.000 1.051 87 Y CB 1.690 40.330 38.460 0.300 0.000 1.259 87 Y HN 0.721 nan 8.280 nan 0.000 0.468 88 c N 1.037 119.658 118.600 0.036 0.000 2.408 88 c HA 0.962 5.532 4.570 0.000 0.000 0.321 88 c C -0.861 172.975 174.090 -0.424 0.000 1.245 88 c CA -1.119 54.848 56.329 -0.604 0.000 1.523 88 c CB -0.087 41.666 42.510 -1.261 0.000 2.178 88 c HN 0.544 nan 8.230 nan 0.000 0.488 89 V N 3.746 123.328 119.914 -0.554 0.000 2.540 89 V HA 0.622 4.742 4.120 0.000 0.000 0.302 89 V C -0.400 175.405 176.094 -0.483 0.000 1.035 89 V CA -0.289 61.625 62.300 -0.643 0.000 0.873 89 V CB 1.586 32.853 31.823 -0.925 0.000 0.992 89 V HN 1.014 nan 8.190 nan 0.000 0.428 90 Q N 2.592 122.181 119.800 -0.351 0.000 2.241 90 Q HA 0.713 5.053 4.340 0.000 0.000 0.254 90 Q C 0.435 176.354 176.000 -0.136 0.000 0.917 90 Q CA 0.076 55.750 55.803 -0.216 0.000 0.919 90 Q CB 1.697 30.382 28.738 -0.089 0.000 1.237 90 Q HN 0.776 nan 8.270 nan 0.000 0.434 91 G N 1.324 110.064 108.800 -0.100 0.000 3.274 91 G HA2 0.042 4.002 3.960 0.000 0.000 0.250 91 G HA3 0.042 4.002 3.960 0.000 0.000 0.250 91 G C 0.438 175.389 174.900 0.084 0.000 1.024 91 G CA 0.043 45.068 45.100 -0.125 0.000 0.840 91 G HN 0.657 nan 8.290 nan 0.000 0.522 92 T N 0.793 115.415 114.554 0.114 0.000 2.915 92 T HA 0.034 4.384 4.350 0.000 0.000 0.269 92 T C 0.488 175.045 174.700 -0.239 0.000 1.071 92 T CA 0.651 62.752 62.100 0.003 0.000 1.132 92 T CB -0.133 68.635 68.868 -0.168 0.000 0.878 92 T HN 0.328 nan 8.240 nan 0.000 0.479 93 H N -0.388 118.802 119.070 0.200 0.000 2.547 93 H HA 0.226 4.782 4.556 0.000 0.000 0.342 93 H C 0.479 175.927 175.328 0.199 0.000 1.048 93 H CA -1.231 54.922 56.048 0.175 0.000 1.204 93 H CB 1.331 31.157 29.762 0.106 0.000 1.493 93 H HN -0.092 nan 8.280 nan 0.000 0.511 94 F N 4.673 124.679 119.950 0.093 0.000 2.100 94 F HA -0.209 4.318 4.527 0.000 0.000 0.293 94 F C -1.274 174.302 175.800 -0.373 0.000 1.137 94 F CA 1.052 58.972 58.000 -0.133 0.000 1.252 94 F CB -1.635 37.294 39.000 -0.117 0.000 0.934 94 F HN 0.440 nan 8.300 nan 0.000 0.524 95 P HA -0.018 nan 4.420 nan 0.000 0.263 95 P C -1.189 175.920 177.300 -0.319 0.000 1.345 95 P CA 0.204 62.869 63.100 -0.725 0.000 1.119 95 P CB -0.767 30.694 31.700 -0.398 0.000 1.363 96 Y N 1.496 121.668 120.300 -0.213 0.000 2.811 96 Y HA 0.170 4.720 4.550 0.000 0.000 0.334 96 Y C 1.585 177.433 175.900 -0.086 0.000 1.247 96 Y CA -0.175 57.844 58.100 -0.134 0.000 1.526 96 Y CB -0.678 37.700 38.460 -0.137 0.000 1.284 96 Y HN 0.236 nan 8.280 nan 0.000 0.586 97 T N 0.575 115.152 114.554 0.038 0.000 2.893 97 T HA 0.771 5.121 4.350 0.000 0.000 0.291 97 T C -0.806 173.870 174.700 -0.040 0.000 1.028 97 T CA -0.929 61.218 62.100 0.078 0.000 0.995 97 T CB 1.390 70.292 68.868 0.056 0.000 1.051 97 T HN 0.194 nan 8.240 nan 0.000 0.470 98 F N 0.354 120.293 119.950 -0.019 0.000 2.518 98 F HA 0.774 5.301 4.527 0.000 0.000 0.338 98 F C 1.265 177.094 175.800 0.047 0.000 1.065 98 F CA -0.539 57.454 58.000 -0.012 0.000 1.012 98 F CB 1.026 39.990 39.000 -0.061 0.000 1.297 98 F HN 0.981 nan 8.300 nan 0.000 0.489 99 G N -0.665 108.321 108.800 0.309 0.000 2.537 99 G HA2 0.434 4.394 3.960 0.000 0.000 0.297 99 G HA3 0.434 4.394 3.960 0.000 0.000 0.297 99 G C 0.670 175.788 174.900 0.363 0.000 1.310 99 G CA -0.359 44.889 45.100 0.246 0.000 1.027 99 G HN 0.885 nan 8.290 nan 0.000 0.505 100 G N -1.652 107.295 108.800 0.246 0.000 3.042 100 G HA2 0.512 4.472 3.960 0.000 0.000 0.212 100 G HA3 0.512 4.472 3.960 0.000 0.000 0.212 100 G C 0.897 175.857 174.900 0.100 0.000 1.166 100 G CA 0.861 46.098 45.100 0.228 0.000 0.767 100 G HN 1.891 nan 8.290 nan 0.000 0.546 101 G N -1.151 107.615 108.800 -0.057 0.000 2.716 101 G HA2 0.087 4.048 3.960 0.000 0.000 0.686 101 G HA3 0.087 4.048 3.960 0.000 0.000 0.686 101 G C -0.548 174.279 174.900 -0.121 0.000 1.337 101 G CA -0.311 44.507 45.100 -0.469 0.000 0.829 101 G HN 0.616 nan 8.290 nan 0.000 0.599 102 T N 1.918 116.444 114.554 -0.047 0.000 2.881 102 T HA 0.503 4.853 4.350 0.000 0.000 0.291 102 T C 0.110 174.851 174.700 0.069 0.000 0.990 102 T CA -0.623 61.507 62.100 0.050 0.000 0.976 102 T CB 1.594 70.528 68.868 0.111 0.000 0.970 102 T HN 0.703 nan 8.240 nan 0.000 0.438 103 K N 4.007 124.435 120.400 0.047 0.000 2.248 103 K HA 0.368 4.688 4.320 0.000 0.000 0.281 103 K C -0.570 176.089 176.600 0.098 0.000 1.054 103 K CA -0.751 55.574 56.287 0.062 0.000 0.903 103 K CB 0.545 33.067 32.500 0.036 0.000 1.077 103 K HN 0.315 nan 8.250 nan 0.000 0.474 104 L N 4.347 125.660 121.223 0.150 0.000 2.326 104 L HA 0.298 4.638 4.340 0.000 0.000 0.278 104 L C -0.448 176.488 176.870 0.110 0.000 1.092 104 L CA 0.281 55.209 54.840 0.148 0.000 0.810 104 L CB 1.182 43.398 42.059 0.263 0.000 1.153 104 L HN 0.778 nan 8.230 nan 0.000 0.439 105 E N 5.426 125.684 120.200 0.096 0.000 2.218 105 E HA 0.299 4.649 4.350 0.000 0.000 0.263 105 E C -0.770 175.892 176.600 0.102 0.000 0.879 105 E CA -0.855 55.614 56.400 0.115 0.000 0.762 105 E CB 2.555 32.336 29.700 0.135 0.000 1.166 105 E HN 0.333 nan 8.360 nan 0.000 0.415 106 I N 3.936 124.556 120.570 0.085 0.000 2.421 106 I HA 0.100 4.270 4.170 0.000 0.000 0.291 106 I C 0.768 176.894 176.117 0.014 0.000 1.089 106 I CA 0.078 61.394 61.300 0.026 0.000 1.354 106 I CB -0.308 37.679 38.000 -0.022 0.000 1.413 106 I HN 0.531 nan 8.210 nan 0.000 0.513 112 A N 1.720 124.457 122.820 -0.138 0.000 2.371 112 A HA 0.303 4.624 4.320 0.000 0.000 0.257 112 A C -0.585 177.099 177.584 0.166 0.000 1.089 112 A CA -0.166 51.894 52.037 0.038 0.000 0.794 112 A CB 0.215 19.231 19.000 0.027 0.000 1.029 112 A HN 0.629 nan 8.150 nan 0.000 0.488 113 D N 0.269 120.821 120.400 0.253 0.000 2.515 113 D HA 0.390 5.030 4.640 0.000 0.000 0.232 113 D C 0.129 176.613 176.300 0.307 0.000 1.157 113 D CA 1.891 56.106 54.000 0.359 0.000 0.871 113 D CB 0.552 41.552 40.800 0.334 0.000 1.200 113 D HN 0.813 nan 8.370 nan 0.000 0.466 114 A N 0.958 124.021 122.820 0.404 0.000 2.465 114 A HA 0.666 4.986 4.320 0.000 0.000 0.292 114 A C -0.686 177.104 177.584 0.344 0.000 1.041 114 A CA -0.599 51.613 52.037 0.290 0.000 0.718 114 A CB 1.343 20.509 19.000 0.277 0.000 1.266 114 A HN 0.550 nan 8.150 nan 0.000 0.403 115 A N 4.270 127.151 122.820 0.101 0.000 2.363 115 A HA 0.760 5.081 4.320 0.000 0.000 0.270 115 A C -1.781 175.902 177.584 0.165 0.000 1.121 115 A CA -1.178 50.870 52.037 0.019 0.000 0.800 115 A CB -0.250 18.652 19.000 -0.164 0.000 1.052 115 A HN 0.658 nan 8.150 nan 0.000 0.493 116 P HA 0.310 nan 4.420 nan 0.000 0.277 116 P C -0.565 176.807 177.300 0.119 0.000 1.276 116 P CA -0.088 63.143 63.100 0.218 0.000 0.788 116 P CB 0.627 32.401 31.700 0.124 0.000 1.114 117 T N 0.068 114.701 114.554 0.132 0.000 2.864 117 T HA 0.323 4.673 4.350 0.000 0.000 0.310 117 T C -0.075 174.675 174.700 0.084 0.000 1.040 117 T CA -0.410 61.743 62.100 0.089 0.000 0.977 117 T CB 0.533 69.460 68.868 0.099 0.000 0.976 117 T HN 0.066 nan 8.240 nan 0.000 0.459 118 V N 3.144 123.077 119.914 0.032 0.000 2.686 118 V HA 0.602 4.722 4.120 0.000 0.000 0.295 118 V C 0.262 176.356 176.094 0.001 0.000 1.057 118 V CA -0.338 61.964 62.300 0.004 0.000 1.012 118 V CB 1.637 33.421 31.823 -0.065 0.000 1.006 118 V HN 0.942 nan 8.190 nan 0.000 0.477 119 S N 4.339 120.040 115.700 0.003 0.000 2.668 119 S HA 0.560 5.030 4.470 0.000 0.000 0.277 119 S C -0.736 173.711 174.600 -0.254 0.000 1.170 119 S CA -0.337 57.795 58.200 -0.112 0.000 0.994 119 S CB 1.463 64.721 63.200 0.097 0.000 1.051 119 S HN 0.659 nan 8.310 nan 0.000 0.484 120 I N 3.310 123.631 120.570 -0.415 0.000 2.493 120 I HA 0.691 4.862 4.170 0.000 0.000 0.298 120 I C -1.802 173.944 176.117 -0.620 0.000 0.998 120 I CA -1.021 60.114 61.300 -0.275 0.000 1.137 120 I CB 0.861 38.872 38.000 0.019 0.000 1.310 120 I HN 0.538 nan 8.210 nan 0.000 0.445 121 F N 6.737 126.608 119.950 -0.131 0.000 2.529 121 F HA 0.561 5.088 4.527 0.000 0.000 0.320 121 F C -2.354 173.175 175.800 -0.452 0.000 1.118 121 F CA -2.216 55.624 58.000 -0.267 0.000 0.915 121 F CB 1.489 40.379 39.000 -0.183 0.000 1.161 121 F HN 0.263 nan 8.300 nan 0.000 0.445 122 P HA 0.290 nan 4.420 nan 0.000 0.276 122 P C -2.596 174.524 177.300 -0.300 0.000 1.244 122 P CA -1.370 61.308 63.100 -0.703 0.000 0.801 122 P CB 0.228 31.482 31.700 -0.743 0.000 1.006 123 P HA 0.027 nan 4.420 nan 0.000 0.267 123 P C -0.224 176.959 177.300 -0.194 0.000 1.200 123 P CA 0.127 63.045 63.100 -0.303 0.000 0.772 123 P CB 0.142 31.525 31.700 -0.529 0.000 0.855 124 S N 0.623 116.237 115.700 -0.144 0.000 2.565 124 S HA 0.120 4.591 4.470 0.000 0.000 0.276 124 S C 1.142 175.695 174.600 -0.079 0.000 1.326 124 S CA -0.329 57.816 58.200 -0.091 0.000 1.045 124 S CB 0.535 63.690 63.200 -0.075 0.000 0.918 124 S HN 0.330 nan 8.310 nan 0.000 0.505 125 S N 1.763 117.436 115.700 -0.044 0.000 2.387 125 S HA -0.188 4.282 4.470 0.000 0.000 0.230 125 S C 1.666 176.249 174.600 -0.027 0.000 1.035 125 S CA 1.517 59.703 58.200 -0.023 0.000 1.014 125 S CB -0.549 62.649 63.200 -0.004 0.000 0.836 125 S HN 0.905 nan 8.310 nan 0.000 0.466 126 E N 0.977 121.158 120.200 -0.032 0.000 2.085 126 E HA -0.259 4.091 4.350 0.000 0.000 0.194 126 E C 2.303 178.880 176.600 -0.038 0.000 0.994 126 E CA 1.259 57.641 56.400 -0.030 0.000 0.801 126 E CB -0.122 29.559 29.700 -0.031 0.000 0.743 126 E HN 0.609 nan 8.360 nan 0.000 0.453 127 Q N 0.234 119.999 119.800 -0.057 0.000 2.079 127 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 127 Q C 2.280 178.242 176.000 -0.064 0.000 0.974 127 Q CA 1.049 56.811 55.803 -0.068 0.000 0.840 127 Q CB -0.039 28.640 28.738 -0.098 0.000 0.898 127 Q HN 0.329 nan 8.270 nan 0.000 0.430 128 L N 0.626 121.809 121.223 -0.067 0.000 2.187 128 L HA -0.176 4.164 4.340 0.000 0.000 0.213 128 L C 2.552 179.414 176.870 -0.014 0.000 1.100 128 L CA 1.608 56.422 54.840 -0.042 0.000 0.765 128 L CB -0.661 41.386 42.059 -0.021 0.000 0.904 128 L HN 0.463 nan 8.230 nan 0.000 0.437 129 T N -4.404 110.142 114.554 -0.014 0.000 3.072 129 T HA -0.083 4.268 4.350 0.000 0.000 0.266 129 T C 1.711 176.407 174.700 -0.008 0.000 1.127 129 T CA 0.922 63.019 62.100 -0.005 0.000 1.107 129 T CB -0.227 68.638 68.868 -0.005 0.000 0.910 129 T HN 0.418 nan 8.240 nan 0.000 0.513 130 S N 0.014 115.705 115.700 -0.016 0.000 2.556 130 S HA 0.483 4.953 4.470 0.000 0.000 0.216 130 S C 1.719 176.312 174.600 -0.013 0.000 0.970 130 S CA 0.197 58.389 58.200 -0.015 0.000 0.912 130 S CB -0.385 62.802 63.200 -0.021 0.000 0.790 130 S HN 1.207 nan 8.310 nan 0.000 0.504 131 G N -0.116 108.678 108.800 -0.010 0.000 2.137 131 G HA2 0.027 3.988 3.960 0.000 0.000 0.237 131 G HA3 0.027 3.988 3.960 0.000 0.000 0.237 131 G C 0.276 175.170 174.900 -0.011 0.000 1.002 131 G CA -0.183 44.915 45.100 -0.002 0.000 0.702 131 G HN 1.180 nan 8.290 nan 0.000 0.515 132 G N -1.532 107.248 108.800 -0.033 0.000 2.730 132 G HA2 1.043 5.003 3.960 0.000 0.000 0.289 132 G HA3 1.043 5.003 3.960 0.000 0.000 0.289 132 G C -0.618 174.220 174.900 -0.102 0.000 1.341 132 G CA 0.006 45.074 45.100 -0.052 0.000 0.932 132 G HN 1.818 nan 8.290 nan 0.000 0.481 133 A N -0.204 122.533 122.820 -0.138 0.000 2.500 133 A HA 0.678 4.998 4.320 0.000 0.000 0.288 133 A C -0.702 176.737 177.584 -0.241 0.000 1.045 133 A CA -0.418 51.465 52.037 -0.257 0.000 0.830 133 A CB 1.189 19.950 19.000 -0.399 0.000 1.337 133 A HN 0.979 nan 8.150 nan 0.000 0.400 134 S N 1.391 116.948 115.700 -0.239 0.000 2.566 134 S HA 0.491 4.961 4.470 0.000 0.000 0.324 134 S C -0.263 174.210 174.600 -0.210 0.000 1.081 134 S CA -0.481 57.596 58.200 -0.206 0.000 1.105 134 S CB 1.255 64.365 63.200 -0.149 0.000 0.981 134 S HN 0.728 nan 8.310 nan 0.000 0.464 135 V N 4.375 124.157 119.914 -0.220 0.000 2.385 135 V HA 0.326 4.446 4.120 0.000 0.000 0.269 135 V C 0.155 176.267 176.094 0.030 0.000 1.043 135 V CA -0.525 61.722 62.300 -0.088 0.000 0.906 135 V CB 0.899 32.715 31.823 -0.012 0.000 0.995 135 V HN 0.621 nan 8.190 nan 0.000 0.467 136 V N 4.262 124.222 119.914 0.078 0.000 2.532 136 V HA 0.443 4.563 4.120 0.000 0.000 0.295 136 V C -0.037 176.127 176.094 0.117 0.000 1.041 136 V CA -0.436 61.880 62.300 0.026 0.000 0.926 136 V CB 1.802 33.466 31.823 -0.265 0.000 0.992 136 V HN 0.991 nan 8.190 nan 0.000 0.457 137 c N 6.006 124.611 118.600 0.010 0.000 2.442 137 c HA 0.641 5.211 4.570 0.000 0.000 0.335 137 c C -0.866 173.151 174.090 -0.122 0.000 1.134 137 c CA -0.772 55.519 56.329 -0.064 0.000 1.344 137 c CB -0.376 42.021 42.510 -0.189 0.000 1.956 137 c HN 0.662 nan 8.230 nan 0.000 0.438 138 F N 5.854 125.920 119.950 0.194 0.000 2.411 138 F HA 0.596 5.124 4.527 0.000 0.000 0.355 138 F C 0.139 175.986 175.800 0.078 0.000 1.117 138 F CA -0.671 57.414 58.000 0.142 0.000 1.139 138 F CB 1.040 40.166 39.000 0.209 0.000 1.120 138 F HN 0.314 nan 8.300 nan 0.000 0.493 139 L N 5.466 126.836 121.223 0.245 0.000 2.295 139 L HA 0.406 4.746 4.340 0.000 0.000 0.281 139 L C -0.744 176.333 176.870 0.345 0.000 1.018 139 L CA -0.281 54.654 54.840 0.158 0.000 0.841 139 L CB 0.619 42.646 42.059 -0.054 0.000 1.218 139 L HN 0.682 nan 8.230 nan 0.000 0.424 140 N N 1.172 120.077 118.700 0.342 0.000 2.357 140 N HA 0.544 5.284 4.740 0.000 0.000 0.284 140 N C -1.002 174.708 175.510 0.332 0.000 1.236 140 N CA -0.956 52.317 53.050 0.371 0.000 0.774 140 N CB 1.101 39.705 38.487 0.195 0.000 1.534 140 N HN 0.257 nan 8.380 nan 0.000 0.478 141 N N -0.959 117.877 118.700 0.226 0.000 2.846 141 N HA -0.129 4.611 4.740 0.000 0.000 0.249 141 N C -1.624 174.055 175.510 0.281 0.000 1.090 141 N CA 0.697 53.842 53.050 0.158 0.000 0.674 141 N CB -1.515 37.052 38.487 0.133 0.000 0.938 141 N HN 0.639 nan 8.380 nan 0.000 0.559 142 F N -1.513 118.587 119.950 0.250 0.000 2.629 142 F HA 0.839 5.367 4.527 0.000 0.000 0.316 142 F C -0.891 175.144 175.800 0.392 0.000 1.081 142 F CA -1.242 56.931 58.000 0.288 0.000 0.954 142 F CB 1.454 40.600 39.000 0.243 0.000 1.337 142 F HN -0.007 nan 8.300 nan 0.000 0.474 143 Y N 2.377 122.946 120.300 0.448 0.000 2.519 143 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 143 Y C -2.756 173.299 175.900 0.259 0.000 1.089 143 Y CA -2.048 56.241 58.100 0.316 0.000 1.025 143 Y CB 2.619 41.217 38.460 0.228 0.000 1.318 143 Y HN 0.545 nan 8.280 nan 0.000 0.452 144 P HA 0.078 nan 4.420 nan 0.000 0.296 144 P C -0.199 176.739 177.300 -0.604 0.000 1.295 144 P CA 0.083 62.578 63.100 -1.009 0.000 0.754 144 P CB 1.512 32.891 31.700 -0.535 0.000 1.311 145 K N -0.113 119.838 120.400 -0.748 0.000 2.027 145 K HA -0.061 4.259 4.320 0.000 0.000 0.215 145 K C 0.088 176.582 176.600 -0.177 0.000 1.027 145 K CA 0.749 56.587 56.287 -0.748 0.000 0.967 145 K CB -1.072 30.829 32.500 -0.999 0.000 0.867 145 K HN 0.498 nan 8.250 nan 0.000 0.449 146 D N 1.985 122.202 120.400 -0.304 0.000 2.660 146 D HA -0.123 4.517 4.640 0.000 0.000 0.253 146 D C -0.102 176.172 176.300 -0.043 0.000 1.256 146 D CA 0.736 54.639 54.000 -0.162 0.000 0.914 146 D CB -0.350 40.318 40.800 -0.219 0.000 1.137 146 D HN 0.307 nan 8.370 nan 0.000 0.542 147 I N 1.255 121.878 120.570 0.089 0.000 2.846 147 I HA 0.268 4.438 4.170 0.000 0.000 0.307 147 I C -0.754 175.367 176.117 0.007 0.000 1.053 147 I CA -1.122 60.141 61.300 -0.062 0.000 1.050 147 I CB 1.616 39.434 38.000 -0.303 0.000 1.239 147 I HN 0.171 nan 8.210 nan 0.000 0.439 148 N N 5.080 123.751 118.700 -0.048 0.000 2.444 148 N HA 0.324 5.064 4.740 0.000 0.000 0.262 148 N C -1.185 174.287 175.510 -0.063 0.000 0.974 148 N CA -0.282 52.757 53.050 -0.020 0.000 0.933 148 N CB 2.137 40.614 38.487 -0.018 0.000 1.137 148 N HN 0.181 nan 8.380 nan 0.000 0.498 149 V N 2.992 122.871 119.914 -0.059 0.000 2.435 149 V HA 0.336 4.456 4.120 0.000 0.000 0.290 149 V C 0.064 176.093 176.094 -0.109 0.000 1.030 149 V CA -0.575 61.642 62.300 -0.139 0.000 0.881 149 V CB 1.563 33.276 31.823 -0.184 0.000 0.983 149 V HN 0.433 nan 8.190 nan 0.000 0.445 150 K N 4.136 124.430 120.400 -0.176 0.000 2.323 150 K HA 0.431 4.751 4.320 0.000 0.000 0.259 150 K C -1.571 174.934 176.600 -0.159 0.000 0.947 150 K CA -0.396 55.836 56.287 -0.091 0.000 0.819 150 K CB 2.054 34.522 32.500 -0.052 0.000 1.109 150 K HN 0.569 nan 8.250 nan 0.000 0.429 151 W N 2.843 124.137 121.300 -0.009 0.000 2.314 151 W HA 0.314 4.974 4.660 0.000 0.000 0.310 151 W C -0.052 176.453 176.519 -0.024 0.000 1.075 151 W CA -0.593 56.752 57.345 -0.000 0.000 1.253 151 W CB 1.208 30.678 29.460 0.018 0.000 1.238 151 W HN 0.203 nan 8.180 nan 0.000 0.440 152 K N 4.991 125.501 120.400 0.183 0.000 2.473 152 K HA 0.394 4.714 4.320 0.000 0.000 0.246 152 K C -0.549 176.041 176.600 -0.018 0.000 1.011 152 K CA -0.501 55.817 56.287 0.052 0.000 0.984 152 K CB 0.987 33.484 32.500 -0.006 0.000 1.250 152 K HN 0.380 nan 8.250 nan 0.000 0.454 153 I N 2.718 123.232 120.570 -0.092 0.000 2.371 153 I HA 0.001 4.171 4.170 0.000 0.000 0.290 153 I C 0.178 176.075 176.117 -0.367 0.000 1.028 153 I CA -0.044 61.050 61.300 -0.344 0.000 1.345 153 I CB 0.671 38.425 38.000 -0.411 0.000 1.407 153 I HN 0.656 nan 8.210 nan 0.000 0.501 154 D N 5.726 125.880 120.400 -0.411 0.000 2.697 154 D HA -0.188 4.452 4.640 0.000 0.000 0.238 154 D C 1.194 177.412 176.300 -0.136 0.000 1.152 154 D CA 1.395 55.260 54.000 -0.225 0.000 0.666 154 D CB -0.717 40.044 40.800 -0.065 0.000 1.037 154 D HN 1.089 nan 8.370 nan 0.000 0.423 155 G N -1.135 107.587 108.800 -0.130 0.000 2.228 155 G HA2 -0.365 3.595 3.960 0.000 0.000 0.270 155 G HA3 -0.365 3.595 3.960 0.000 0.000 0.270 155 G C 0.565 175.425 174.900 -0.066 0.000 0.976 155 G CA 1.627 46.678 45.100 -0.082 0.000 0.636 155 G HN 1.274 nan 8.290 nan 0.000 0.542 156 S N -0.139 115.513 115.700 -0.081 0.000 2.748 156 S HA 0.725 5.195 4.470 0.000 0.000 0.299 156 S C 0.769 175.340 174.600 -0.049 0.000 1.119 156 S CA 0.163 58.328 58.200 -0.058 0.000 0.997 156 S CB 1.484 64.650 63.200 -0.057 0.000 1.223 156 S HN 0.944 nan 8.310 nan 0.000 0.541 157 E N 0.977 121.159 120.200 -0.030 0.000 3.662 157 E HA -0.040 4.311 4.350 0.000 0.000 0.448 157 E C 0.053 176.657 176.600 0.006 0.000 1.515 157 E CA -0.246 56.151 56.400 -0.005 0.000 2.557 157 E CB 0.012 29.710 29.700 -0.003 0.000 0.971 157 E HN 0.553 nan 8.360 nan 0.000 0.570 158 R N -0.550 119.969 120.500 0.031 0.000 2.783 158 R HA 0.220 4.561 4.340 0.000 0.000 0.276 158 R C -0.168 176.119 176.300 -0.022 0.000 1.223 158 R CA -0.117 56.010 56.100 0.046 0.000 1.173 158 R CB 0.166 30.494 30.300 0.047 0.000 1.157 158 R HN 0.470 nan 8.270 nan 0.000 0.600 159 Q N -0.360 119.415 119.800 -0.043 0.000 2.616 159 Q HA 0.095 4.435 4.340 0.000 0.000 0.254 159 Q C -1.820 174.138 176.000 -0.071 0.000 0.975 159 Q CA -0.294 55.471 55.803 -0.063 0.000 0.976 159 Q CB 0.833 29.506 28.738 -0.108 0.000 1.594 159 Q HN 0.708 nan 8.270 nan 0.000 0.425 160 N N 1.580 120.252 118.700 -0.047 0.000 2.714 160 N HA -0.114 4.626 4.740 0.000 0.000 0.253 160 N C 0.030 175.492 175.510 -0.081 0.000 1.024 160 N CA 0.610 53.632 53.050 -0.048 0.000 0.726 160 N CB -1.329 37.140 38.487 -0.030 0.000 0.908 160 N HN 1.149 nan 8.380 nan 0.000 0.542 161 G N -0.894 107.866 108.800 -0.067 0.000 2.978 161 G HA2 -0.153 3.807 3.960 0.000 0.000 0.343 161 G HA3 -0.153 3.807 3.960 0.000 0.000 0.343 161 G C 0.103 174.936 174.900 -0.111 0.000 0.161 161 G CA 0.058 45.118 45.100 -0.067 0.000 1.238 161 G HN 0.446 nan 8.290 nan 0.000 0.578 162 V N 4.435 124.297 119.914 -0.088 0.000 2.644 162 V HA 0.716 4.836 4.120 0.000 0.000 0.295 162 V C 0.792 176.885 176.094 -0.002 0.000 1.053 162 V CA -0.626 61.621 62.300 -0.088 0.000 0.987 162 V CB 1.797 33.625 31.823 0.008 0.000 1.006 162 V HN 0.846 nan 8.190 nan 0.000 0.472 163 L N 4.190 125.419 121.223 0.008 0.000 2.410 163 L HA 0.646 4.986 4.340 0.000 0.000 0.270 163 L C -0.833 176.070 176.870 0.056 0.000 0.983 163 L CA -0.361 54.503 54.840 0.040 0.000 0.822 163 L CB 1.802 43.872 42.059 0.018 0.000 1.285 163 L HN 0.644 nan 8.230 nan 0.000 0.409 164 N N 2.363 121.107 118.700 0.073 0.000 2.362 164 N HA 0.558 5.299 4.740 0.000 0.000 0.299 164 N C -1.499 174.023 175.510 0.021 0.000 1.170 164 N CA -0.597 52.440 53.050 -0.021 0.000 0.825 164 N CB 2.147 40.586 38.487 -0.081 0.000 1.299 164 N HN 0.454 nan 8.380 nan 0.000 0.502 165 S N 0.236 115.845 115.700 -0.152 0.000 2.605 165 S HA 0.399 4.869 4.470 0.000 0.000 0.279 165 S C -1.658 172.950 174.600 0.014 0.000 1.166 165 S CA -0.747 57.504 58.200 0.084 0.000 0.975 165 S CB 0.512 63.781 63.200 0.114 0.000 1.111 165 S HN 0.431 nan 8.310 nan 0.000 0.465 166 W N 2.556 123.948 121.300 0.153 0.000 2.485 166 W HA 0.492 5.152 4.660 0.001 0.000 0.364 166 W C 0.822 177.433 176.519 0.153 0.000 1.171 166 W CA -0.713 56.743 57.345 0.186 0.000 1.304 166 W CB 1.646 31.216 29.460 0.184 0.000 1.335 166 W HN 0.743 nan 8.180 nan 0.000 0.643 167 T N -1.960 112.832 114.554 0.396 0.000 2.870 167 T HA 0.303 4.653 4.350 0.000 0.000 0.277 167 T C -0.324 174.502 174.700 0.210 0.000 1.000 167 T CA -0.767 61.467 62.100 0.223 0.000 0.982 167 T CB 1.485 70.419 68.868 0.110 0.000 1.249 167 T HN 0.115 nan 8.240 nan 0.000 0.589 168 D N 0.662 121.106 120.400 0.074 0.000 2.329 168 D HA 0.211 4.852 4.640 0.000 0.000 0.246 168 D C 0.097 176.273 176.300 -0.206 0.000 1.111 168 D CA -0.282 53.715 54.000 -0.005 0.000 0.941 168 D CB 0.725 41.522 40.800 -0.006 0.000 1.169 168 D HN 0.598 nan 8.370 nan 0.000 0.441 169 Q N 0.507 120.086 119.800 -0.369 0.000 2.364 169 Q HA 0.003 4.343 4.340 0.000 0.000 0.267 169 Q C -0.644 175.189 176.000 -0.278 0.000 0.999 169 Q CA -0.161 55.290 55.803 -0.587 0.000 0.886 169 Q CB 0.661 29.128 28.738 -0.453 0.000 1.243 169 Q HN 0.216 nan 8.270 nan 0.000 0.415 170 D N 1.160 121.414 120.400 -0.243 0.000 2.339 170 D HA 0.019 4.659 4.640 0.000 0.000 0.256 170 D C -0.474 175.768 176.300 -0.096 0.000 1.214 170 D CA 0.006 53.926 54.000 -0.132 0.000 0.877 170 D CB 0.672 41.410 40.800 -0.102 0.000 1.111 170 D HN 0.459 nan 8.370 nan 0.000 0.478 171 S N 3.156 118.816 115.700 -0.067 0.000 4.069 171 S HA 0.286 4.756 4.470 0.000 0.000 0.192 171 S C 0.126 174.708 174.600 -0.031 0.000 1.441 171 S CA -0.741 57.434 58.200 -0.041 0.000 0.994 171 S CB -0.256 62.929 63.200 -0.026 0.000 1.456 171 S HN 0.394 nan 8.310 nan 0.000 0.458 172 K N 0.989 121.366 120.400 -0.037 0.000 2.474 172 K HA 0.271 4.592 4.320 0.000 0.000 0.313 172 K C -0.861 175.717 176.600 -0.038 0.000 1.204 172 K CA 0.484 56.755 56.287 -0.028 0.000 1.122 172 K CB 0.067 32.552 32.500 -0.025 0.000 1.407 172 K HN 0.331 nan 8.250 nan 0.000 0.450 173 D N 1.911 122.290 120.400 -0.035 0.000 3.876 173 D HA -0.173 4.468 4.640 0.000 0.000 0.275 173 D C -1.003 175.258 176.300 -0.064 0.000 2.055 173 D CA 1.586 55.562 54.000 -0.040 0.000 1.173 173 D CB -1.062 39.721 40.800 -0.029 0.000 0.929 173 D HN 0.477 nan 8.370 nan 0.000 1.134 174 S N -0.844 114.811 115.700 -0.075 0.000 2.779 174 S HA 0.330 4.800 4.470 0.000 0.000 0.235 174 S C -0.257 174.304 174.600 -0.064 0.000 0.764 174 S CA 0.363 58.498 58.200 -0.109 0.000 1.050 174 S CB -0.341 62.771 63.200 -0.148 0.000 1.485 174 S HN 0.800 nan 8.310 nan 0.000 0.485 175 T N -0.947 113.578 114.554 -0.049 0.000 2.867 175 T HA 0.783 5.133 4.350 0.000 0.000 0.286 175 T C -0.289 174.279 174.700 -0.221 0.000 1.022 175 T CA -0.252 61.870 62.100 0.036 0.000 0.933 175 T CB 0.761 69.661 68.868 0.054 0.000 1.280 175 T HN 0.146 nan 8.240 nan 0.000 0.566 176 Y N -1.289 118.810 120.300 -0.335 0.000 2.833 176 Y HA 0.701 5.251 4.550 0.000 0.000 0.319 176 Y C 0.080 175.665 175.900 -0.526 0.000 1.254 176 Y CA -0.968 56.845 58.100 -0.479 0.000 1.138 176 Y CB 2.240 40.265 38.460 -0.725 0.000 1.352 176 Y HN 0.803 nan 8.280 nan 0.000 0.546 177 S N 1.222 116.877 115.700 -0.075 0.000 2.548 177 S HA 0.567 5.037 4.470 0.000 0.000 0.278 177 S C -1.498 173.240 174.600 0.231 0.000 1.150 177 S CA -0.782 57.501 58.200 0.138 0.000 0.907 177 S CB 1.631 64.879 63.200 0.079 0.000 1.108 177 S HN 0.586 nan 8.310 nan 0.000 0.459 178 M N 2.065 121.820 119.600 0.258 0.000 2.593 178 M HA 0.718 5.198 4.480 0.000 0.000 0.290 178 M C -1.581 174.755 176.300 0.060 0.000 1.244 178 M CA -0.373 54.884 55.300 -0.071 0.000 0.857 178 M CB 2.220 34.509 32.600 -0.518 0.000 1.738 178 M HN 0.601 nan 8.290 nan 0.000 0.461 179 S N 1.504 117.213 115.700 0.014 0.000 2.647 179 S HA 0.555 5.025 4.470 0.000 0.000 0.300 179 S C -1.464 173.142 174.600 0.011 0.000 1.129 179 S CA -0.456 57.847 58.200 0.173 0.000 1.029 179 S CB 1.630 65.046 63.200 0.359 0.000 1.007 179 S HN 0.693 nan 8.310 nan 0.000 0.484 180 S N 3.384 119.105 115.700 0.034 0.000 2.433 180 S HA 0.652 5.123 4.470 0.000 0.000 0.310 180 S C -0.742 174.017 174.600 0.266 0.000 1.097 180 S CA -0.328 57.964 58.200 0.152 0.000 1.103 180 S CB 0.764 64.104 63.200 0.234 0.000 0.992 180 S HN 0.733 nan 8.310 nan 0.000 0.469 181 T N 5.561 120.195 114.554 0.133 0.000 2.791 181 T HA 0.389 4.739 4.350 0.000 0.000 0.288 181 T C -0.818 173.754 174.700 -0.214 0.000 0.999 181 T CA -0.404 61.691 62.100 -0.008 0.000 0.952 181 T CB 0.899 69.742 68.868 -0.041 0.000 0.938 181 T HN 0.505 nan 8.240 nan 0.000 0.444 182 L N 4.424 125.325 121.223 -0.537 0.000 2.257 182 L HA 0.512 4.852 4.340 0.000 0.000 0.290 182 L C -0.200 176.423 176.870 -0.411 0.000 1.044 182 L CA 0.209 54.593 54.840 -0.761 0.000 0.810 182 L CB 0.742 41.889 42.059 -1.519 0.000 1.193 182 L HN 0.550 nan 8.230 nan 0.000 0.425 183 T N 6.530 120.924 114.554 -0.266 0.000 2.821 183 T HA 0.554 4.904 4.350 0.000 0.000 0.307 183 T C -0.376 174.252 174.700 -0.121 0.000 1.034 183 T CA -0.426 61.571 62.100 -0.173 0.000 0.953 183 T CB 0.514 69.309 68.868 -0.121 0.000 0.968 183 T HN 0.201 nan 8.240 nan 0.000 0.462 184 L N 2.831 123.998 121.223 -0.093 0.000 2.331 184 L HA 0.662 5.002 4.340 0.000 0.000 0.268 184 L C 1.293 178.161 176.870 -0.004 0.000 1.015 184 L CA -0.884 53.947 54.840 -0.014 0.000 0.807 184 L CB 0.606 42.710 42.059 0.076 0.000 1.293 184 L HN 0.655 nan 8.230 nan 0.000 0.451 185 T N -2.959 111.616 114.554 0.035 0.000 2.824 185 T HA 0.262 4.612 4.350 0.000 0.000 0.277 185 T C 1.042 175.787 174.700 0.074 0.000 0.975 185 T CA -0.544 61.576 62.100 0.032 0.000 0.966 185 T CB 1.061 69.951 68.868 0.036 0.000 1.054 185 T HN 0.571 nan 8.240 nan 0.000 0.533 186 K N 0.210 120.647 120.400 0.061 0.000 2.057 186 K HA -0.177 4.143 4.320 0.000 0.000 0.207 186 K C 1.496 178.184 176.600 0.146 0.000 1.049 186 K CA 1.874 58.222 56.287 0.102 0.000 0.931 186 K CB -0.372 32.166 32.500 0.064 0.000 0.714 186 K HN 0.614 nan 8.250 nan 0.000 0.440 187 D N 1.027 121.487 120.400 0.100 0.000 2.108 187 D HA -0.205 4.436 4.640 0.000 0.000 0.190 187 D C 1.872 178.242 176.300 0.117 0.000 0.995 187 D CA 1.138 55.190 54.000 0.086 0.000 0.834 187 D CB -0.444 40.391 40.800 0.059 0.000 0.967 187 D HN 0.224 nan 8.370 nan 0.000 0.446 188 E N -0.139 120.151 120.200 0.150 0.000 2.118 188 E HA -0.187 4.163 4.350 0.000 0.000 0.195 188 E C 2.102 178.907 176.600 0.341 0.000 0.992 188 E CA 0.575 57.109 56.400 0.223 0.000 0.804 188 E CB -0.420 29.401 29.700 0.201 0.000 0.741 188 E HN 0.461 nan 8.360 nan 0.000 0.458 189 Y N 2.014 122.429 120.300 0.191 0.000 2.163 189 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 189 Y C 1.844 177.885 175.900 0.236 0.000 1.136 189 Y CA 1.447 59.694 58.100 0.247 0.000 1.147 189 Y CB 0.089 38.606 38.460 0.095 0.000 0.987 189 Y HN -0.063 nan 8.280 nan 0.000 0.509 190 E N 0.421 120.680 120.200 0.099 0.000 2.515 190 E HA -0.113 4.237 4.350 0.000 0.000 0.201 190 E C 1.675 178.234 176.600 -0.067 0.000 1.071 190 E CA 0.654 57.046 56.400 -0.013 0.000 0.880 190 E CB -0.094 29.642 29.700 0.060 0.000 0.828 190 E HN 0.630 nan 8.360 nan 0.000 0.540 191 R N -0.470 119.975 120.500 -0.091 0.000 2.279 191 R HA 0.132 4.472 4.340 0.000 0.000 0.195 191 R C 0.731 176.763 176.300 -0.446 0.000 0.905 191 R CA 0.224 56.163 56.100 -0.268 0.000 1.044 191 R CB 0.548 30.633 30.300 -0.359 0.000 1.056 191 R HN 0.177 nan 8.270 nan 0.000 0.535 192 H N -0.030 118.980 119.070 -0.100 0.000 2.670 192 H HA 0.181 4.737 4.556 0.000 0.000 0.361 192 H C 0.286 175.489 175.328 -0.209 0.000 1.169 192 H CA -0.552 55.380 56.048 -0.194 0.000 1.198 192 H CB 1.773 31.350 29.762 -0.310 0.000 1.700 192 H HN 0.037 nan 8.280 nan 0.000 0.542 193 N N -0.360 118.261 118.700 -0.131 0.000 2.360 193 N HA -0.083 4.657 4.740 0.000 0.000 0.211 193 N C -0.051 175.372 175.510 -0.145 0.000 1.147 193 N CA -0.064 52.930 53.050 -0.094 0.000 0.866 193 N CB 0.348 38.796 38.487 -0.066 0.000 1.206 193 N HN 0.347 nan 8.380 nan 0.000 0.478 194 S N 0.033 115.557 115.700 -0.294 0.000 2.429 194 S HA 0.542 5.012 4.470 0.000 0.000 0.302 194 S C -1.370 172.933 174.600 -0.496 0.000 1.115 194 S CA -0.638 57.387 58.200 -0.291 0.000 1.095 194 S CB 0.345 63.430 63.200 -0.192 0.000 0.987 194 S HN 0.171 nan 8.310 nan 0.000 0.474 195 Y N 1.723 121.766 120.300 -0.428 0.000 2.350 195 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 195 Y C 0.746 176.540 175.900 -0.176 0.000 0.961 195 Y CA -0.591 57.331 58.100 -0.297 0.000 1.100 195 Y CB 2.324 40.533 38.460 -0.419 0.000 1.179 195 Y HN 0.897 nan 8.280 nan 0.000 0.454 196 T N -1.041 113.569 114.554 0.094 0.000 2.924 196 T HA 0.581 4.931 4.350 0.000 0.000 0.291 196 T C -1.132 173.509 174.700 -0.097 0.000 1.045 196 T CA -0.856 61.248 62.100 0.007 0.000 1.015 196 T CB 1.678 70.519 68.868 -0.045 0.000 1.103 196 T HN 0.727 nan 8.240 nan 0.000 0.496 197 c N 2.644 121.095 118.600 -0.249 0.000 2.455 197 c HA 0.557 5.127 4.570 0.000 0.000 0.321 197 c C -0.307 173.592 174.090 -0.317 0.000 1.102 197 c CA -0.337 55.680 56.329 -0.521 0.000 1.413 197 c CB -0.799 41.337 42.510 -0.622 0.000 1.952 197 c HN 0.991 nan 8.230 nan 0.000 0.428 198 E N 2.757 122.788 120.200 -0.281 0.000 2.222 198 E HA 0.706 5.056 4.350 0.000 0.000 0.272 198 E C -0.507 175.982 176.600 -0.185 0.000 0.982 198 E CA -0.469 55.824 56.400 -0.179 0.000 0.842 198 E CB 1.928 31.556 29.700 -0.121 0.000 1.144 198 E HN 0.762 nan 8.360 nan 0.000 0.397 199 A N 1.702 124.443 122.820 -0.132 0.000 2.457 199 A HA 0.360 4.681 4.320 0.000 0.000 0.283 199 A C -0.646 176.901 177.584 -0.062 0.000 1.166 199 A CA -0.805 51.159 52.037 -0.122 0.000 0.740 199 A CB 0.833 19.749 19.000 -0.139 0.000 1.181 199 A HN 0.482 nan 8.150 nan 0.000 0.446 200 T N 1.823 116.346 114.554 -0.052 0.000 2.729 200 T HA 0.213 4.564 4.350 0.000 0.000 0.296 200 T C -0.022 174.687 174.700 0.015 0.000 0.928 200 T CA 0.208 62.301 62.100 -0.010 0.000 1.045 200 T CB 0.045 68.902 68.868 -0.018 0.000 0.902 200 T HN 0.583 nan 8.240 nan 0.000 0.500 201 H N 4.004 123.043 119.070 -0.053 0.000 3.330 201 H HA 0.155 4.711 4.556 0.000 0.000 0.260 201 H C 1.081 176.395 175.328 -0.023 0.000 1.439 201 H CA 0.499 56.524 56.048 -0.039 0.000 1.540 201 H CB -0.562 29.192 29.762 -0.013 0.000 1.698 201 H HN 0.836 nan 8.280 nan 0.000 0.516 202 K N -0.031 120.298 120.400 -0.119 0.000 9.671 202 K HA -0.246 4.074 4.320 0.000 0.000 0.509 202 K C 0.471 177.051 176.600 -0.033 0.000 0.371 202 K CA 1.921 58.152 56.287 -0.092 0.000 1.956 202 K CB -1.293 31.153 32.500 -0.091 0.000 0.711 202 K HN 0.635 nan 8.250 nan 0.000 1.081 203 T N -1.254 113.299 114.554 -0.002 0.000 2.716 203 T HA 0.632 4.982 4.350 0.000 0.000 0.286 203 T C -0.116 174.593 174.700 0.014 0.000 1.052 203 T CA 0.537 62.639 62.100 0.003 0.000 1.024 203 T CB 2.207 71.077 68.868 0.003 0.000 1.349 203 T HN 1.271 nan 8.240 nan 0.000 0.525 204 S N -0.237 115.468 115.700 0.008 0.000 3.914 204 S HA -0.055 4.415 4.470 0.000 0.000 0.638 204 S C -0.020 174.580 174.600 0.001 0.000 1.812 204 S CA -0.108 58.096 58.200 0.007 0.000 1.988 204 S CB -2.623 60.585 63.200 0.013 0.000 0.329 204 S HN 2.332 nan 8.310 nan 0.000 1.785 205 T N 0.562 115.115 114.554 -0.001 0.000 2.739 205 T HA 0.580 4.930 4.350 0.000 0.000 0.298 205 T C 0.499 175.192 174.700 -0.012 0.000 0.929 205 T CA -0.019 62.077 62.100 -0.008 0.000 1.014 205 T CB 0.035 68.897 68.868 -0.009 0.000 0.914 205 T HN 1.729 nan 8.240 nan 0.000 0.509 206 S N 5.586 121.276 115.700 -0.017 0.000 3.448 206 S HA 0.051 4.521 4.470 0.000 0.000 0.408 206 S C -2.088 172.491 174.600 -0.035 0.000 1.128 206 S CA -0.751 57.432 58.200 -0.028 0.000 1.339 206 S CB -0.903 62.272 63.200 -0.042 0.000 0.915 206 S HN 0.591 nan 8.310 nan 0.000 0.546 207 P HA 0.522 nan 4.420 nan 0.000 0.344 207 P C 0.138 177.409 177.300 -0.047 0.000 1.282 207 P CA -1.306 61.772 63.100 -0.035 0.000 0.769 207 P CB 0.198 31.881 31.700 -0.029 0.000 1.561 208 I N -2.932 117.610 120.570 -0.047 0.000 7.474 208 I HA -0.148 4.022 4.170 0.000 0.000 0.126 208 I C -0.942 175.132 176.117 -0.072 0.000 1.805 208 I CA 0.245 61.513 61.300 -0.053 0.000 2.128 208 I CB -1.822 36.147 38.000 -0.052 0.000 3.592 208 I HN -0.060 nan 8.210 nan 0.000 0.196 209 V N 4.808 124.683 119.914 -0.066 0.000 2.513 209 V HA 0.594 4.714 4.120 0.000 0.000 0.299 209 V C 0.399 176.454 176.094 -0.067 0.000 1.035 209 V CA -0.673 61.580 62.300 -0.079 0.000 0.889 209 V CB 2.307 34.090 31.823 -0.066 0.000 0.988 209 V HN 0.268 nan 8.190 nan 0.000 0.440 210 K N 2.518 122.870 120.400 -0.080 0.000 2.422 210 K HA 0.833 5.153 4.320 0.000 0.000 0.251 210 K C -0.948 175.639 176.600 -0.021 0.000 0.933 210 K CA -0.408 55.848 56.287 -0.052 0.000 0.798 210 K CB 2.497 34.954 32.500 -0.073 0.000 1.238 210 K HN 0.957 nan 8.250 nan 0.000 0.428 211 S N 0.784 116.506 115.700 0.037 0.000 2.587 211 S HA 0.707 5.178 4.470 0.000 0.000 0.269 211 S C -1.026 173.686 174.600 0.188 0.000 1.154 211 S CA -1.073 57.183 58.200 0.093 0.000 0.824 211 S CB 0.925 64.125 63.200 -0.001 0.000 1.118 211 S HN 0.516 nan 8.310 nan 0.000 0.462 212 F N -0.595 119.401 119.950 0.077 0.000 2.640 212 F HA 0.761 5.288 4.527 0.000 0.000 0.324 212 F C -0.790 175.087 175.800 0.128 0.000 1.077 212 F CA -1.039 57.008 58.000 0.078 0.000 0.965 212 F CB 1.269 40.311 39.000 0.070 0.000 1.351 212 F HN 0.634 nan 8.300 nan 0.000 0.487 213 N N 1.843 120.655 118.700 0.187 0.000 2.399 213 N HA 0.281 5.022 4.740 0.000 0.000 0.280 213 N C -0.843 174.792 175.510 0.208 0.000 1.008 213 N CA -0.566 52.527 53.050 0.073 0.000 0.894 213 N CB 2.361 40.879 38.487 0.052 0.000 1.273 213 N HN 0.869 nan 8.380 nan 0.000 0.486 221 E N 1.745 121.991 120.200 0.076 0.000 1.999 221 E HA 0.239 4.589 4.350 0.000 0.000 0.296 221 E C -1.004 175.657 176.600 0.100 0.000 1.187 221 E CA -0.135 56.308 56.400 0.072 0.000 1.229 221 E CB 0.417 30.151 29.700 0.056 0.000 1.131 221 E HN 0.235 nan 8.360 nan 0.000 0.478 222 C N 0.000 119.359 119.300 0.098 0.000 2.653 222 C HA 0.000 4.460 4.460 0.000 0.000 0.325 222 C CA 0.000 59.080 59.018 0.104 0.000 1.963 222 C CB 0.000 27.834 27.740 0.156 0.000 2.134 222 C HN 0.000 nan 8.230 nan 0.000 0.568