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 2oqj_1_D DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.124 176.094 0.050 0.000 1.182 2 V CA 0.000 62.328 62.300 0.047 0.000 1.235 2 V CB 0.000 31.874 31.823 0.085 0.000 1.184 3 V N 5.693 125.627 119.914 0.034 0.000 2.459 3 V HA 0.649 4.769 4.120 0.000 0.000 0.295 3 V C -0.153 175.965 176.094 0.039 0.000 1.029 3 V CA -0.515 61.810 62.300 0.042 0.000 0.874 3 V CB 2.018 33.865 31.823 0.040 0.000 0.985 3 V HN 0.779 nan 8.190 nan 0.000 0.438 4 M N 3.374 123.005 119.600 0.052 0.000 2.336 4 M HA 0.494 4.974 4.480 0.000 0.000 0.342 4 M C -0.255 176.090 176.300 0.075 0.000 1.128 4 M CA -0.284 55.048 55.300 0.054 0.000 1.016 4 M CB 1.378 34.004 32.600 0.044 0.000 1.665 4 M HN 0.530 nan 8.290 nan 0.000 0.445 5 T N 2.626 117.229 114.554 0.083 0.000 2.864 5 T HA 0.399 4.749 4.350 0.000 0.000 0.299 5 T C -0.327 174.446 174.700 0.123 0.000 1.011 5 T CA -0.544 61.613 62.100 0.095 0.000 0.975 5 T CB 1.560 70.476 68.868 0.080 0.000 0.962 5 T HN 0.586 nan 8.240 nan 0.000 0.448 6 Q N 1.862 121.747 119.800 0.142 0.000 2.214 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.251 6 Q C -0.812 175.287 176.000 0.164 0.000 0.936 6 Q CA -0.487 55.429 55.803 0.188 0.000 0.894 6 Q CB 1.171 30.042 28.738 0.221 0.000 1.252 6 Q HN 0.620 nan 8.270 nan 0.000 0.448 7 S N 2.768 118.574 115.700 0.178 0.000 2.543 7 S HA 0.593 5.063 4.470 0.000 0.000 0.273 7 S C -2.817 171.857 174.600 0.123 0.000 1.152 7 S CA -1.165 57.114 58.200 0.130 0.000 0.910 7 S CB 1.533 64.796 63.200 0.105 0.000 1.105 7 S HN 0.538 nan 8.310 nan 0.000 0.465 8 P HA 0.461 nan 4.420 nan 0.000 0.281 8 P C 0.294 177.652 177.300 0.098 0.000 1.281 8 P CA -0.506 62.645 63.100 0.086 0.000 0.811 8 P CB 0.767 32.508 31.700 0.067 0.000 1.154 9 S N -1.322 114.428 115.700 0.083 0.000 2.355 9 S HA -0.012 4.458 4.470 0.000 0.000 0.222 9 S C 0.807 175.459 174.600 0.085 0.000 1.031 9 S CA 1.333 59.583 58.200 0.084 0.000 0.993 9 S CB -0.500 62.738 63.200 0.064 0.000 0.859 9 S HN 0.549 nan 8.310 nan 0.000 0.453 10 T N 1.599 116.198 114.554 0.075 0.000 2.812 10 T HA 0.562 4.912 4.350 0.000 0.000 0.282 10 T C -1.112 173.644 174.700 0.094 0.000 0.990 10 T CA -0.357 61.794 62.100 0.085 0.000 0.960 10 T CB 1.491 70.394 68.868 0.058 0.000 0.948 10 T HN 0.106 nan 8.240 nan 0.000 0.438 11 L N 3.373 124.667 121.223 0.119 0.000 2.298 11 L HA 0.548 4.888 4.340 0.000 0.000 0.284 11 L C -0.367 176.598 176.870 0.158 0.000 1.013 11 L CA -0.334 54.573 54.840 0.111 0.000 0.824 11 L CB 1.011 43.118 42.059 0.080 0.000 1.221 11 L HN 0.559 nan 8.230 nan 0.000 0.418 12 S N 4.250 120.043 115.700 0.155 0.000 2.438 12 S HA 0.847 5.318 4.470 0.000 0.000 0.293 12 S C -0.094 174.609 174.600 0.172 0.000 1.141 12 S CA -0.457 57.867 58.200 0.207 0.000 1.080 12 S CB 1.506 64.845 63.200 0.231 0.000 0.978 12 S HN 0.765 nan 8.310 nan 0.000 0.479 13 A N 2.831 125.783 122.820 0.221 0.000 2.567 13 A HA 0.921 5.241 4.320 0.000 0.000 0.289 13 A C -0.664 177.043 177.584 0.205 0.000 1.177 13 A CA -0.792 51.348 52.037 0.171 0.000 0.694 13 A CB 1.225 20.292 19.000 0.111 0.000 1.292 13 A HN 0.602 nan 8.150 nan 0.000 0.425 14 S N -0.869 114.907 115.700 0.126 0.000 2.600 14 S HA 0.583 5.053 4.470 0.000 0.000 0.300 14 S C -0.429 174.207 174.600 0.059 0.000 1.087 14 S CA -0.574 57.678 58.200 0.088 0.000 0.965 14 S CB 1.654 64.860 63.200 0.010 0.000 1.089 14 S HN 0.818 nan 8.310 nan 0.000 0.496 15 V N 2.184 122.087 119.914 -0.019 0.000 2.617 15 V HA 0.371 4.492 4.120 0.000 0.000 0.304 15 V C 1.524 177.547 176.094 -0.118 0.000 1.040 15 V CA 1.583 63.793 62.300 -0.150 0.000 1.149 15 V CB -0.195 31.395 31.823 -0.387 0.000 0.914 15 V HN 1.337 nan 8.190 nan 0.000 0.487 16 G N 3.563 112.284 108.800 -0.132 0.000 2.258 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.233 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.233 16 G C 0.039 174.876 174.900 -0.105 0.000 1.006 16 G CA 0.056 45.092 45.100 -0.106 0.000 0.620 16 G HN 0.668 nan 8.290 nan 0.000 0.511 17 D N 0.867 121.206 120.400 -0.102 0.000 2.419 17 D HA 0.445 5.086 4.640 0.000 0.000 0.236 17 D C 0.643 176.863 176.300 -0.134 0.000 1.165 17 D CA 1.323 55.265 54.000 -0.096 0.000 0.882 17 D CB 1.161 41.917 40.800 -0.073 0.000 1.201 17 D HN 0.215 nan 8.370 nan 0.000 0.443 18 T N 1.339 115.821 114.554 -0.119 0.000 2.821 18 T HA 0.559 4.910 4.350 0.000 0.000 0.307 18 T C -0.056 174.564 174.700 -0.134 0.000 1.034 18 T CA -0.812 61.203 62.100 -0.143 0.000 0.953 18 T CB -0.490 68.304 68.868 -0.124 0.000 0.968 18 T HN 0.350 nan 8.240 nan 0.000 0.462 19 I N 2.714 123.181 120.570 -0.171 0.000 2.750 19 I HA 0.903 5.073 4.170 0.000 0.000 0.308 19 I C -0.264 175.745 176.117 -0.181 0.000 1.016 19 I CA -0.914 60.293 61.300 -0.155 0.000 1.098 19 I CB 2.514 40.418 38.000 -0.160 0.000 1.279 19 I HN 0.580 nan 8.210 nan 0.000 0.454 20 T N 2.319 116.785 114.554 -0.146 0.000 2.921 20 T HA 0.688 5.039 4.350 0.000 0.000 0.297 20 T C -0.775 173.845 174.700 -0.132 0.000 1.013 20 T CA -0.538 61.466 62.100 -0.160 0.000 0.990 20 T CB 1.319 70.120 68.868 -0.112 0.000 1.023 20 T HN 0.564 nan 8.240 nan 0.000 0.447 21 I N 3.579 124.032 120.570 -0.195 0.000 2.412 21 I HA 0.523 4.694 4.170 0.000 0.000 0.296 21 I C 0.788 176.912 176.117 0.011 0.000 0.987 21 I CA -0.685 60.561 61.300 -0.091 0.000 1.180 21 I CB 2.250 40.170 38.000 -0.134 0.000 1.340 21 I HN 0.944 nan 8.210 nan 0.000 0.455 22 T N 1.641 116.294 114.554 0.166 0.000 2.940 22 T HA 0.629 4.980 4.350 0.000 0.000 0.288 22 T C -0.793 174.148 174.700 0.401 0.000 1.033 22 T CA -0.804 61.459 62.100 0.273 0.000 1.033 22 T CB 1.853 70.816 68.868 0.158 0.000 1.079 22 T HN 0.698 nan 8.240 nan 0.000 0.496 23 c N 2.267 121.118 118.600 0.418 0.000 2.607 23 c HA 0.792 5.362 4.570 0.000 0.000 0.350 23 c C -0.793 173.458 174.090 0.268 0.000 1.101 23 c CA -0.653 55.865 56.329 0.315 0.000 1.282 23 c CB 0.561 43.198 42.510 0.213 0.000 1.825 23 c HN 1.208 nan 8.230 nan 0.000 0.460 24 R N 4.494 125.100 120.500 0.177 0.000 2.360 24 R HA 0.759 5.099 4.340 0.000 0.000 0.318 24 R C -0.272 176.093 176.300 0.108 0.000 0.950 24 R CA 0.095 56.277 56.100 0.137 0.000 0.837 24 R CB 1.233 31.585 30.300 0.087 0.000 1.165 24 R HN 0.973 nan 8.270 nan 0.000 0.458 25 A N 2.816 125.706 122.820 0.117 0.000 2.354 25 A HA 0.286 4.606 4.320 0.000 0.000 0.269 25 A C 1.027 178.627 177.584 0.027 0.000 1.109 25 A CA 0.035 52.105 52.037 0.055 0.000 0.800 25 A CB 0.636 19.661 19.000 0.042 0.000 1.045 25 A HN 1.048 nan 8.150 nan 0.000 0.489 26 S N 1.169 116.876 115.700 0.012 0.000 2.399 26 S HA -0.084 4.387 4.470 0.000 0.000 0.231 26 S C 0.697 175.298 174.600 0.002 0.000 1.022 26 S CA 1.258 59.465 58.200 0.012 0.000 0.983 26 S CB -0.467 62.742 63.200 0.015 0.000 0.803 26 S HN 0.957 nan 8.310 nan 0.000 0.480 27 Q N -0.133 119.660 119.800 -0.011 0.000 2.553 27 Q HA 0.639 4.979 4.340 0.000 0.000 0.293 27 Q C -0.825 175.162 176.000 -0.022 0.000 1.038 27 Q CA -0.934 54.862 55.803 -0.012 0.000 0.777 27 Q CB 1.227 29.960 28.738 -0.007 0.000 1.487 27 Q HN 0.004 nan 8.270 nan 0.000 0.426 28 S N 0.160 115.853 115.700 -0.011 0.000 2.558 28 S HA 0.112 4.583 4.470 0.000 0.000 0.293 28 S C 0.182 174.776 174.600 -0.010 0.000 1.292 28 S CA 0.030 58.228 58.200 -0.004 0.000 1.063 28 S CB -0.119 63.080 63.200 -0.000 0.000 0.831 28 S HN 0.607 nan 8.310 nan 0.000 0.499 29 I N 2.632 123.211 120.570 0.015 0.000 4.310 29 I HA 0.148 4.318 4.170 0.000 0.000 0.328 29 I C 0.669 176.833 176.117 0.078 0.000 1.406 29 I CA 0.089 61.372 61.300 -0.028 0.000 1.174 29 I CB -0.031 37.851 38.000 -0.196 0.000 1.279 29 I HN 0.842 nan 8.210 nan 0.000 0.471 30 E N 1.275 121.506 120.200 0.052 0.000 3.211 30 E HA -0.366 3.984 4.350 0.000 0.000 0.393 30 E C 0.925 177.512 176.600 -0.020 0.000 1.515 30 E CA 2.813 59.181 56.400 -0.055 0.000 1.385 30 E CB -0.921 28.663 29.700 -0.192 0.000 1.616 30 E HN 0.332 nan 8.360 nan 0.000 0.489 31 T N -3.076 111.288 114.554 -0.316 0.000 3.200 31 T HA 0.358 4.708 4.350 0.000 0.000 0.284 31 T C -0.097 174.389 174.700 -0.357 0.000 1.009 31 T CA 0.025 62.011 62.100 -0.189 0.000 0.907 31 T CB -0.545 68.177 68.868 -0.243 0.000 1.120 31 T HN 0.328 nan 8.240 nan 0.000 0.534 32 W N 2.073 123.258 121.300 -0.191 0.000 2.081 32 W HA 0.663 5.324 4.660 0.000 0.000 0.433 32 W C -0.262 175.930 176.519 -0.545 0.000 0.876 32 W CA -1.142 55.925 57.345 -0.464 0.000 1.631 32 W CB 0.041 29.234 29.460 -0.445 0.000 1.757 32 W HN 0.248 nan 8.180 nan 0.000 0.298 33 L N 2.405 123.497 121.223 -0.219 0.000 2.505 33 L HA 0.830 5.170 4.340 0.000 0.000 0.259 33 L C -0.809 176.130 176.870 0.116 0.000 0.952 33 L CA -0.554 54.161 54.840 -0.207 0.000 0.840 33 L CB 1.521 43.087 42.059 -0.822 0.000 1.358 33 L HN 0.174 nan 8.230 nan 0.000 0.409 34 A N 2.811 125.699 122.820 0.113 0.000 2.384 34 A HA 0.844 5.164 4.320 0.000 0.000 0.312 34 A C -2.179 175.270 177.584 -0.225 0.000 1.113 34 A CA -0.432 51.615 52.037 0.016 0.000 0.779 34 A CB 1.029 20.003 19.000 -0.042 0.000 1.307 34 A HN 0.693 nan 8.150 nan 0.000 0.436 35 W N -0.234 121.016 121.300 -0.083 0.000 2.666 35 W HA 0.673 5.333 4.660 0.000 0.000 0.334 35 W C -1.245 175.169 176.519 -0.175 0.000 1.051 35 W CA 0.069 57.431 57.345 0.030 0.000 1.224 35 W CB 1.527 31.043 29.460 0.093 0.000 1.405 35 W HN 0.590 nan 8.180 nan 0.000 0.513 36 Y N 1.127 121.713 120.300 0.476 0.000 2.462 36 Y HA 0.344 4.894 4.550 0.000 0.000 0.346 36 Y C -0.079 175.978 175.900 0.262 0.000 0.976 36 Y CA -1.349 56.941 58.100 0.318 0.000 1.044 36 Y CB 2.153 40.789 38.460 0.294 0.000 1.230 36 Y HN 0.290 nan 8.280 nan 0.000 0.455 37 Q N 2.809 122.734 119.800 0.208 0.000 2.282 37 Q HA 0.427 4.767 4.340 0.000 0.000 0.260 37 Q C -1.503 174.476 176.000 -0.035 0.000 0.964 37 Q CA -0.807 54.911 55.803 -0.143 0.000 0.880 37 Q CB 1.838 30.432 28.738 -0.239 0.000 1.286 37 Q HN 0.814 nan 8.270 nan 0.000 0.445 38 Q N 3.235 122.972 119.800 -0.106 0.000 2.274 38 Q HA 0.315 4.655 4.340 0.000 0.000 0.268 38 Q C -1.432 174.551 176.000 -0.029 0.000 1.015 38 Q CA -0.787 55.020 55.803 0.007 0.000 0.775 38 Q CB 1.387 30.219 28.738 0.156 0.000 1.256 38 Q HN 0.451 nan 8.270 nan 0.000 0.442 39 K N 4.409 124.808 120.400 -0.002 0.000 2.172 39 K HA 0.393 4.713 4.320 0.000 0.000 0.276 39 K C -2.481 174.140 176.600 0.035 0.000 1.013 39 K CA -2.023 54.277 56.287 0.022 0.000 0.913 39 K CB 0.967 33.489 32.500 0.035 0.000 1.055 39 K HN 0.485 nan 8.250 nan 0.000 0.461 40 P HA -0.125 nan 4.420 nan 0.000 0.257 40 P C 0.742 178.063 177.300 0.034 0.000 1.162 40 P CA 1.001 64.129 63.100 0.046 0.000 0.762 40 P CB 0.065 31.800 31.700 0.060 0.000 0.753 41 G N 1.495 110.310 108.800 0.025 0.000 2.159 41 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 41 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 41 G C 0.155 175.060 174.900 0.009 0.000 0.977 41 G CA 0.069 45.178 45.100 0.015 0.000 0.652 41 G HN 0.556 nan 8.290 nan 0.000 0.531 42 K N -0.298 120.107 120.400 0.009 0.000 2.331 42 K HA 0.865 5.185 4.320 0.000 0.000 0.238 42 K C 0.370 176.966 176.600 -0.006 0.000 1.058 42 K CA -0.141 56.149 56.287 0.005 0.000 0.871 42 K CB 1.290 33.798 32.500 0.014 0.000 1.292 42 K HN 0.677 nan 8.250 nan 0.000 0.470 43 A N 1.562 124.377 122.820 -0.008 0.000 2.322 43 A HA 0.511 4.831 4.320 0.000 0.000 0.269 43 A C -2.261 175.320 177.584 -0.005 0.000 1.094 43 A CA -1.258 50.766 52.037 -0.022 0.000 0.807 43 A CB -0.413 18.575 19.000 -0.020 0.000 1.047 43 A HN 0.298 nan 8.150 nan 0.000 0.487 44 P HA 0.172 nan 4.420 nan 0.000 0.268 44 P C -0.731 176.640 177.300 0.118 0.000 1.204 44 P CA 0.085 63.211 63.100 0.042 0.000 0.768 44 P CB 0.437 32.088 31.700 -0.082 0.000 0.842 45 K N 2.543 123.038 120.400 0.158 0.000 2.159 45 K HA 0.367 4.687 4.320 0.000 0.000 0.266 45 K C -0.271 176.453 176.600 0.208 0.000 0.975 45 K CA -1.087 55.282 56.287 0.137 0.000 0.865 45 K CB 1.341 33.869 32.500 0.046 0.000 1.087 45 K HN 0.337 nan 8.250 nan 0.000 0.446 46 L N 3.699 125.005 121.223 0.138 0.000 2.367 46 L HA 0.125 4.466 4.340 0.000 0.000 0.275 46 L C 0.517 177.332 176.870 -0.091 0.000 1.129 46 L CA 0.557 55.355 54.840 -0.071 0.000 0.839 46 L CB 0.188 42.203 42.059 -0.075 0.000 1.133 46 L HN 0.702 nan 8.230 nan 0.000 0.453 47 L N 4.647 125.785 121.223 -0.143 0.000 2.541 47 L HA 0.393 4.733 4.340 0.000 0.000 0.187 47 L C -0.019 176.848 176.870 -0.005 0.000 1.098 47 L CA 0.055 54.822 54.840 -0.120 0.000 0.846 47 L CB 0.249 42.205 42.059 -0.172 0.000 1.151 47 L HN 0.443 nan 8.230 nan 0.000 0.492 48 I N -0.571 120.039 120.570 0.066 0.000 2.569 48 I HA 0.269 4.439 4.170 0.000 0.000 0.290 48 I C -1.352 174.885 176.117 0.200 0.000 1.088 48 I CA -0.777 60.601 61.300 0.130 0.000 1.047 48 I CB 2.327 40.431 38.000 0.172 0.000 1.237 48 I HN -0.009 nan 8.210 nan 0.000 0.421 49 Y N 2.545 122.881 120.300 0.061 0.000 2.665 49 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 49 Y C 0.328 176.336 175.900 0.181 0.000 1.085 49 Y CA -2.278 55.886 58.100 0.107 0.000 1.096 49 Y CB 0.685 39.166 38.460 0.035 0.000 1.301 49 Y HN 0.544 nan 8.280 nan 0.000 0.493 50 K N 1.047 121.707 120.400 0.433 0.000 3.177 50 K HA -0.267 4.053 4.320 0.000 0.000 0.266 50 K C 0.781 177.401 176.600 0.032 0.000 0.937 50 K CA 0.916 57.326 56.287 0.204 0.000 0.702 50 K CB -1.439 31.145 32.500 0.140 0.000 1.365 50 K HN 1.694 nan 8.250 nan 0.000 0.466 51 A N -2.022 120.842 122.820 0.074 0.000 2.070 51 A HA -0.368 3.953 4.320 0.000 0.000 0.231 51 A C 1.117 178.809 177.584 0.180 0.000 0.501 51 A CA 2.688 54.809 52.037 0.139 0.000 1.119 51 A CB -2.041 17.085 19.000 0.209 0.000 1.430 51 A HN 1.359 nan 8.150 nan 0.000 0.706 52 S N -2.619 113.116 115.700 0.060 0.000 2.820 52 S HA 0.399 4.870 4.470 0.000 0.000 0.265 52 S C 0.162 174.720 174.600 -0.071 0.000 1.043 52 S CA 0.904 59.119 58.200 0.025 0.000 1.245 52 S CB 0.051 63.266 63.200 0.025 0.000 1.187 52 S HN 0.967 nan 8.310 nan 0.000 0.673 53 T N 3.783 118.216 114.554 -0.201 0.000 2.723 53 T HA 0.419 4.770 4.350 0.000 0.000 0.297 53 T C -0.389 174.095 174.700 -0.361 0.000 0.925 53 T CA -0.230 61.647 62.100 -0.371 0.000 1.030 53 T CB 0.631 69.087 68.868 -0.685 0.000 0.905 53 T HN 0.338 nan 8.240 nan 0.000 0.502 54 L N 4.722 125.856 121.223 -0.148 0.000 2.433 54 L HA 0.259 4.599 4.340 0.000 0.000 0.275 54 L C 0.654 177.532 176.870 0.014 0.000 1.128 54 L CA -0.050 54.768 54.840 -0.036 0.000 0.875 54 L CB 0.129 42.197 42.059 0.014 0.000 1.171 54 L HN 0.470 nan 8.230 nan 0.000 0.463 55 K N 3.143 123.615 120.400 0.120 0.000 2.485 55 K HA 0.059 4.379 4.320 0.000 0.000 0.277 55 K C -0.076 176.594 176.600 0.117 0.000 0.990 55 K CA 0.149 56.575 56.287 0.232 0.000 0.994 55 K CB 0.401 33.029 32.500 0.213 0.000 0.906 55 K HN 0.801 nan 8.250 nan 0.000 0.488 56 T N 1.239 115.861 114.554 0.113 0.000 2.940 56 T HA 0.297 4.648 4.350 0.000 0.000 0.309 56 T C 1.162 175.896 174.700 0.057 0.000 1.056 56 T CA 0.023 62.167 62.100 0.073 0.000 1.137 56 T CB 1.000 69.907 68.868 0.065 0.000 0.976 56 T HN 0.883 nan 8.240 nan 0.000 0.547 57 G N 1.567 110.397 108.800 0.051 0.000 2.358 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 57 G C 0.181 175.113 174.900 0.053 0.000 1.073 57 G CA -0.172 44.956 45.100 0.046 0.000 0.635 57 G HN 1.146 nan 8.290 nan 0.000 0.509 58 V N 4.012 123.955 119.914 0.048 0.000 2.599 58 V HA 0.341 4.461 4.120 0.000 0.000 0.300 58 V C -1.126 175.041 176.094 0.122 0.000 1.034 58 V CA -0.488 61.839 62.300 0.045 0.000 1.115 58 V CB 0.722 32.534 31.823 -0.019 0.000 0.934 58 V HN 0.305 nan 8.190 nan 0.000 0.485 59 P HA 0.035 nan 4.420 nan 0.000 0.265 59 P C 0.816 178.263 177.300 0.246 0.000 1.187 59 P CA 0.178 63.416 63.100 0.231 0.000 0.766 59 P CB 0.437 32.312 31.700 0.292 0.000 0.820 60 S N 2.888 118.660 115.700 0.120 0.000 2.515 60 S HA -0.149 4.322 4.470 0.000 0.000 0.231 60 S C 1.448 176.065 174.600 0.028 0.000 0.987 60 S CA 0.313 58.559 58.200 0.076 0.000 0.936 60 S CB -0.647 62.574 63.200 0.035 0.000 0.766 60 S HN 0.557 nan 8.310 nan 0.000 0.528 61 R N 0.081 120.560 120.500 -0.036 0.000 2.285 61 R HA 0.121 4.461 4.340 0.000 0.000 0.213 61 R C -0.411 175.703 176.300 -0.310 0.000 1.068 61 R CA 0.336 56.319 56.100 -0.194 0.000 1.004 61 R CB -0.622 29.507 30.300 -0.285 0.000 0.873 61 R HN 0.377 nan 8.270 nan 0.000 0.467 62 F N 1.890 121.803 119.950 -0.062 0.000 2.384 62 F HA 0.314 4.841 4.527 0.000 0.000 0.338 62 F C 0.476 176.226 175.800 -0.083 0.000 1.103 62 F CA -0.131 57.818 58.000 -0.085 0.000 1.157 62 F CB 1.616 40.590 39.000 -0.043 0.000 1.167 62 F HN 0.100 nan 8.300 nan 0.000 0.529 63 S N 0.968 116.702 115.700 0.057 0.000 2.542 63 S HA 0.809 5.280 4.470 0.000 0.000 0.276 63 S C -0.863 173.706 174.600 -0.051 0.000 1.148 63 S CA -0.824 57.379 58.200 0.005 0.000 0.886 63 S CB 1.304 64.491 63.200 -0.022 0.000 1.109 63 S HN 0.987 nan 8.310 nan 0.000 0.458 64 G N 0.532 109.330 108.800 -0.004 0.000 2.537 64 G HA2 0.842 4.802 3.960 0.000 0.000 0.308 64 G HA3 0.842 4.802 3.960 0.000 0.000 0.308 64 G C -0.588 174.368 174.900 0.092 0.000 1.237 64 G CA -0.378 44.741 45.100 0.031 0.000 0.968 64 G HN 1.764 nan 8.290 nan 0.000 0.481 65 S N -1.404 114.389 115.700 0.155 0.000 2.688 65 S HA 0.948 5.418 4.470 0.000 0.000 0.275 65 S C -0.081 174.645 174.600 0.211 0.000 1.175 65 S CA 0.163 58.445 58.200 0.137 0.000 0.818 65 S CB 1.542 64.768 63.200 0.043 0.000 1.157 65 S HN 2.689 nan 8.310 nan 0.000 0.482 66 G N -0.163 108.677 108.800 0.068 0.000 2.497 66 G HA2 0.464 4.424 3.960 0.000 0.000 0.686 66 G HA3 0.464 4.424 3.960 0.000 0.000 0.686 66 G C -0.649 174.110 174.900 -0.236 0.000 1.288 66 G CA -0.011 44.984 45.100 -0.176 0.000 0.899 66 G HN 2.420 nan 8.290 nan 0.000 0.608 67 S N -0.862 114.479 115.700 -0.599 0.000 2.556 67 S HA 0.916 5.386 4.470 0.000 0.000 0.280 67 S C 0.794 175.156 174.600 -0.395 0.000 1.141 67 S CA 0.747 58.752 58.200 -0.324 0.000 0.883 67 S CB 1.350 64.481 63.200 -0.116 0.000 1.103 67 S HN 3.138 nan 8.310 nan 0.000 0.453 68 G N 2.220 110.927 108.800 -0.154 0.000 3.692 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 68 G C 0.802 175.665 174.900 -0.063 0.000 1.733 68 G CA 1.016 46.057 45.100 -0.098 0.000 1.144 68 G HN 2.169 nan 8.290 nan 0.000 0.602 69 T N -1.459 112.995 114.554 -0.167 0.000 3.003 69 T HA 0.561 4.911 4.350 0.000 0.000 0.261 69 T C 0.422 175.054 174.700 -0.113 0.000 1.003 69 T CA 1.173 63.234 62.100 -0.065 0.000 0.917 69 T CB 1.277 70.120 68.868 -0.042 0.000 1.084 69 T HN 0.638 nan 8.240 nan 0.000 0.522 70 E N 0.189 120.137 120.200 -0.419 0.000 2.246 70 E HA 0.600 4.951 4.350 0.000 0.000 0.266 70 E C -1.837 174.393 176.600 -0.618 0.000 0.880 70 E CA -0.863 55.352 56.400 -0.310 0.000 0.762 70 E CB 1.390 30.989 29.700 -0.169 0.000 1.180 70 E HN 0.249 nan 8.360 nan 0.000 0.416 71 F N 1.043 121.067 119.950 0.124 0.000 2.576 71 F HA 0.496 5.024 4.527 0.000 0.000 0.313 71 F C 0.132 176.128 175.800 0.326 0.000 1.078 71 F CA -0.751 57.380 58.000 0.219 0.000 0.921 71 F CB 2.571 41.721 39.000 0.249 0.000 1.232 71 F HN 0.173 nan 8.300 nan 0.000 0.459 72 T N 2.926 117.748 114.554 0.447 0.000 2.921 72 T HA 0.595 4.945 4.350 0.000 0.000 0.297 72 T C -1.806 172.840 174.700 -0.090 0.000 1.013 72 T CA -0.460 61.753 62.100 0.188 0.000 0.990 72 T CB 0.989 69.890 68.868 0.055 0.000 1.023 72 T HN 0.545 nan 8.240 nan 0.000 0.447 73 L N 4.675 125.544 121.223 -0.589 0.000 2.307 73 L HA 0.796 5.137 4.340 0.000 0.000 0.282 73 L C -0.383 176.204 176.870 -0.473 0.000 1.051 73 L CA 0.228 54.544 54.840 -0.873 0.000 0.804 73 L CB 1.787 42.838 42.059 -1.680 0.000 1.197 73 L HN 0.711 nan 8.230 nan 0.000 0.431 74 T N 6.034 120.387 114.554 -0.335 0.000 2.841 74 T HA 0.568 4.919 4.350 0.000 0.000 0.285 74 T C -0.381 174.156 174.700 -0.273 0.000 0.991 74 T CA -0.139 61.808 62.100 -0.255 0.000 0.966 74 T CB 0.936 69.700 68.868 -0.173 0.000 0.962 74 T HN 0.397 nan 8.240 nan 0.000 0.438 75 I N 2.420 122.792 120.570 -0.331 0.000 2.359 75 I HA 0.277 4.447 4.170 0.000 0.000 0.284 75 I C 0.273 176.180 176.117 -0.349 0.000 1.018 75 I CA -0.526 60.507 61.300 -0.446 0.000 1.173 75 I CB 1.364 39.035 38.000 -0.548 0.000 1.326 75 I HN 0.498 nan 8.210 nan 0.000 0.462 76 S N 5.106 120.618 115.700 -0.313 0.000 2.642 76 S HA 0.495 4.966 4.470 0.000 0.000 0.309 76 S C 0.642 175.112 174.600 -0.217 0.000 1.125 76 S CA -0.311 57.757 58.200 -0.221 0.000 1.055 76 S CB 0.465 63.567 63.200 -0.163 0.000 1.157 76 S HN 1.022 nan 8.310 nan 0.000 0.513 77 G N 3.397 112.073 108.800 -0.207 0.000 3.026 77 G HA2 -0.170 3.791 3.960 0.000 0.000 0.252 77 G HA3 -0.170 3.791 3.960 0.000 0.000 0.252 77 G C -0.299 174.470 174.900 -0.220 0.000 1.070 77 G CA -0.954 44.038 45.100 -0.179 0.000 1.183 77 G HN 0.628 nan 8.290 nan 0.000 0.571 78 L N 0.734 121.804 121.223 -0.254 0.000 2.593 78 L HA 0.080 4.420 4.340 0.000 0.000 0.287 78 L C 1.163 177.886 176.870 -0.245 0.000 1.243 78 L CA 0.570 55.220 54.840 -0.317 0.000 0.890 78 L CB 0.370 42.191 42.059 -0.398 0.000 1.134 78 L HN 0.484 nan 8.230 nan 0.000 0.502 79 Q N 2.092 121.766 119.800 -0.209 0.000 2.297 79 Q HA 0.220 4.560 4.340 0.000 0.000 0.268 79 Q C 0.630 176.635 176.000 0.009 0.000 1.045 79 Q CA -0.739 55.021 55.803 -0.072 0.000 0.861 79 Q CB 1.253 30.006 28.738 0.024 0.000 1.344 79 Q HN 0.429 nan 8.270 nan 0.000 0.452 80 F N 1.150 121.217 119.950 0.195 0.000 2.120 80 F HA -0.268 4.260 4.527 0.000 0.000 0.300 80 F C 1.965 177.956 175.800 0.318 0.000 1.095 80 F CA 2.039 60.243 58.000 0.341 0.000 1.249 80 F CB -0.143 38.970 39.000 0.188 0.000 0.995 80 F HN 0.668 nan 8.300 nan 0.000 0.480 81 D N -0.095 120.522 120.400 0.363 0.000 2.265 81 D HA -0.165 4.475 4.640 0.000 0.000 0.208 81 D C 1.342 177.777 176.300 0.225 0.000 0.977 81 D CA 1.215 55.369 54.000 0.256 0.000 0.871 81 D CB -0.285 40.631 40.800 0.194 0.000 0.925 81 D HN 0.184 nan 8.370 nan 0.000 0.485 82 D N -0.909 119.576 120.400 0.142 0.000 2.349 82 D HA -0.036 4.604 4.640 0.000 0.000 0.224 82 D C -0.160 176.164 176.300 0.040 0.000 1.029 82 D CA 0.058 54.120 54.000 0.103 0.000 0.879 82 D CB -0.254 40.509 40.800 -0.063 0.000 0.906 82 D HN 0.278 nan 8.370 nan 0.000 0.528 83 F N 1.220 121.291 119.950 0.202 0.000 2.434 83 F HA 0.437 4.964 4.527 0.000 0.000 0.358 83 F C 0.920 176.812 175.800 0.153 0.000 1.136 83 F CA -0.297 57.816 58.000 0.190 0.000 1.157 83 F CB 0.645 39.737 39.000 0.153 0.000 1.167 83 F HN -0.155 nan 8.300 nan 0.000 0.539 84 A N 1.781 124.762 122.820 0.269 0.000 2.573 84 A HA 0.722 5.042 4.320 0.000 0.000 0.310 84 A C -0.904 176.683 177.584 0.005 0.000 1.142 84 A CA -0.853 51.227 52.037 0.071 0.000 0.620 84 A CB 0.601 19.541 19.000 -0.101 0.000 1.382 84 A HN 0.279 nan 8.150 nan 0.000 0.545 85 T N 0.851 115.317 114.554 -0.146 0.000 2.829 85 T HA 0.632 4.982 4.350 0.000 0.000 0.282 85 T C -1.450 172.989 174.700 -0.435 0.000 0.990 85 T CA 0.384 62.385 62.100 -0.164 0.000 1.028 85 T CB 0.296 69.079 68.868 -0.141 0.000 0.951 85 T HN 0.335 nan 8.240 nan 0.000 0.460 86 Y N 2.051 122.276 120.300 -0.125 0.000 2.393 86 Y HA 0.422 4.972 4.550 0.000 0.000 0.341 86 Y C 0.723 176.592 175.900 -0.052 0.000 0.988 86 Y CA -0.977 57.124 58.100 0.001 0.000 1.078 86 Y CB 1.276 39.831 38.460 0.159 0.000 1.203 86 Y HN 0.593 nan 8.280 nan 0.000 0.453 87 H N 1.689 121.069 119.070 0.516 0.000 2.538 87 H HA 0.449 5.006 4.556 0.000 0.000 0.353 87 H C -0.673 174.908 175.328 0.423 0.000 1.109 87 H CA -1.047 55.256 56.048 0.425 0.000 1.192 87 H CB 1.573 31.520 29.762 0.308 0.000 1.555 87 H HN 0.851 nan 8.280 nan 0.000 0.518 88 c N 2.399 121.137 118.600 0.230 0.000 2.350 88 c HA 0.609 5.180 4.570 0.000 0.000 0.348 88 c C 0.131 174.207 174.090 -0.024 0.000 1.260 88 c CA -0.725 55.414 56.329 -0.316 0.000 1.966 88 c CB 0.933 42.893 42.510 -0.918 0.000 2.380 88 c HN 0.814 nan 8.230 nan 0.000 0.535 89 Q N 1.652 121.390 119.800 -0.104 0.000 2.356 89 Q HA 0.367 4.707 4.340 0.000 0.000 0.270 89 Q C -1.575 174.364 176.000 -0.101 0.000 1.058 89 Q CA -0.251 55.425 55.803 -0.212 0.000 0.802 89 Q CB 1.613 30.211 28.738 -0.232 0.000 1.303 89 Q HN 1.009 nan 8.270 nan 0.000 0.444 90 H N 3.474 122.399 119.070 -0.241 0.000 2.467 90 H HA 0.426 4.982 4.556 0.000 0.000 0.326 90 H C -1.848 173.421 175.328 -0.099 0.000 1.094 90 H CA -0.249 55.693 56.048 -0.176 0.000 1.253 90 H CB 0.501 30.159 29.762 -0.174 0.000 1.439 90 H HN 0.516 nan 8.280 nan 0.000 0.479 91 Y N 2.686 122.643 120.300 -0.571 0.000 2.346 91 Y HA 0.818 5.368 4.550 0.001 0.000 0.332 91 Y C -1.485 174.030 175.900 -0.642 0.000 0.985 91 Y CA -1.167 56.599 58.100 -0.556 0.000 1.112 91 Y CB 0.663 38.943 38.460 -0.300 0.000 1.170 91 Y HN 0.871 nan 8.280 nan 0.000 0.447 92 A N 2.354 124.831 122.820 -0.572 0.000 2.577 92 A HA 0.789 5.109 4.320 0.000 0.000 0.297 92 A C 0.386 177.752 177.584 -0.363 0.000 1.060 92 A CA -0.254 51.466 52.037 -0.527 0.000 0.697 92 A CB 0.670 19.413 19.000 -0.429 0.000 1.281 92 A HN 2.254 nan 8.150 nan 0.000 0.402 93 G N 0.525 109.090 108.800 -0.391 0.000 2.565 93 G HA2 -0.293 3.667 3.960 0.000 0.000 0.295 93 G HA3 -0.293 3.667 3.960 0.000 0.000 0.295 93 G C 0.378 174.948 174.900 -0.549 0.000 1.165 93 G CA 1.328 46.182 45.100 -0.409 0.000 0.977 93 G HN 1.536 nan 8.290 nan 0.000 0.546 94 Y N 2.088 122.327 120.300 -0.100 0.000 2.500 94 Y HA 0.516 5.066 4.550 0.000 0.000 0.246 94 Y C 1.829 177.680 175.900 -0.081 0.000 1.146 94 Y CA 0.615 58.666 58.100 -0.083 0.000 1.230 94 Y CB 0.494 38.917 38.460 -0.061 0.000 1.214 94 Y HN 0.761 nan 8.280 nan 0.000 0.526 95 S N 0.274 115.979 115.700 0.008 0.000 2.768 95 S HA 0.938 5.408 4.470 0.000 0.000 0.300 95 S C -0.254 174.280 174.600 -0.111 0.000 1.122 95 S CA -0.171 58.012 58.200 -0.027 0.000 0.995 95 S CB 2.189 65.380 63.200 -0.015 0.000 1.195 95 S HN 0.151 nan 8.310 nan 0.000 0.547 96 A N -0.365 122.386 122.820 -0.116 0.000 2.610 96 A HA 0.825 5.145 4.320 0.000 0.000 0.291 96 A C -0.633 176.839 177.584 -0.188 0.000 1.086 96 A CA -0.544 51.362 52.037 -0.218 0.000 0.677 96 A CB 1.303 20.145 19.000 -0.263 0.000 1.278 96 A HN 1.219 nan 8.150 nan 0.000 0.414 97 T N 0.136 114.522 114.554 -0.280 0.000 3.105 97 T HA 0.640 4.991 4.350 0.000 0.000 0.321 97 T C -1.593 172.958 174.700 -0.249 0.000 1.135 97 T CA -0.227 61.788 62.100 -0.141 0.000 1.053 97 T CB 0.200 69.072 68.868 0.005 0.000 1.133 97 T HN 0.479 nan 8.240 nan 0.000 0.463 98 F N 1.820 121.779 119.950 0.015 0.000 2.457 98 F HA 0.746 5.273 4.527 0.000 0.000 0.330 98 F C 1.375 177.201 175.800 0.044 0.000 1.069 98 F CA -0.266 57.744 58.000 0.017 0.000 1.009 98 F CB 1.294 40.278 39.000 -0.027 0.000 1.276 98 F HN 0.710 nan 8.300 nan 0.000 0.492 99 G N -0.092 108.880 108.800 0.286 0.000 2.522 99 G HA2 0.351 4.312 3.960 0.000 0.000 0.304 99 G HA3 0.351 4.312 3.960 0.000 0.000 0.304 99 G C -0.018 175.026 174.900 0.240 0.000 1.210 99 G CA -0.424 44.803 45.100 0.211 0.000 0.960 99 G HN 0.612 nan 8.290 nan 0.000 0.497 100 Q N -0.520 119.393 119.800 0.189 0.000 2.167 100 Q HA 0.296 4.637 4.340 0.000 0.000 0.202 100 Q C 1.289 177.408 176.000 0.199 0.000 0.970 100 Q CA 1.310 57.213 55.803 0.166 0.000 0.855 100 Q CB -0.114 28.700 28.738 0.126 0.000 0.911 100 Q HN 1.248 nan 8.270 nan 0.000 0.438 101 G N -0.990 107.944 108.800 0.222 0.000 2.674 101 G HA2 -0.064 3.897 3.960 0.000 0.000 0.686 101 G HA3 -0.064 3.897 3.960 0.000 0.000 0.686 101 G C -0.771 174.207 174.900 0.131 0.000 1.195 101 G CA -0.606 44.591 45.100 0.163 0.000 0.776 101 G HN -0.029 nan 8.290 nan 0.000 0.654 102 T N 1.625 116.255 114.554 0.128 0.000 2.792 102 T HA 0.605 4.955 4.350 0.000 0.000 0.280 102 T C 0.424 175.220 174.700 0.159 0.000 0.990 102 T CA -0.569 61.626 62.100 0.158 0.000 0.960 102 T CB 1.533 70.520 68.868 0.200 0.000 0.939 102 T HN 0.703 nan 8.240 nan 0.000 0.439 103 R N 2.846 123.430 120.500 0.141 0.000 2.265 103 R HA 0.571 4.912 4.340 0.000 0.000 0.319 103 R C -1.058 175.372 176.300 0.216 0.000 1.006 103 R CA -0.434 55.764 56.100 0.162 0.000 0.880 103 R CB 0.545 30.919 30.300 0.124 0.000 1.077 103 R HN 0.410 nan 8.270 nan 0.000 0.454 104 V N 5.374 125.462 119.914 0.291 0.000 2.370 104 V HA 0.266 4.386 4.120 0.000 0.000 0.279 104 V C -0.190 176.203 176.094 0.499 0.000 1.029 104 V CA -0.449 62.053 62.300 0.337 0.000 0.870 104 V CB 1.205 33.200 31.823 0.287 0.000 0.984 104 V HN 0.884 nan 8.190 nan 0.000 0.451 105 E N 4.756 125.239 120.200 0.472 0.000 2.343 105 E HA 0.669 5.019 4.350 0.000 0.000 0.270 105 E C -1.084 175.657 176.600 0.234 0.000 0.895 105 E CA -1.102 55.520 56.400 0.370 0.000 0.767 105 E CB 2.223 32.131 29.700 0.346 0.000 1.248 105 E HN 0.488 nan 8.360 nan 0.000 0.440 106 I N 1.916 122.341 120.570 -0.241 0.000 2.533 106 I HA 0.070 4.240 4.170 0.000 0.000 0.284 106 I C 0.499 176.571 176.117 -0.075 0.000 1.109 106 I CA -0.165 60.934 61.300 -0.334 0.000 1.412 106 I CB 0.301 37.972 38.000 -0.549 0.000 1.396 106 I HN 0.483 nan 8.210 nan 0.000 0.543 107 K N 7.199 127.590 120.400 -0.015 0.000 2.322 107 K HA 0.407 4.727 4.320 0.000 0.000 0.283 107 K C -0.305 176.153 176.600 -0.237 0.000 1.042 107 K CA -0.414 55.853 56.287 -0.035 0.000 0.958 107 K CB 0.677 33.212 32.500 0.057 0.000 0.984 107 K HN 0.687 nan 8.250 nan 0.000 0.473 108 R N 0.471 120.653 120.500 -0.530 0.000 2.906 108 R HA 0.363 4.704 4.340 0.000 0.000 0.258 108 R C -0.967 175.100 176.300 -0.389 0.000 1.156 108 R CA -0.903 54.921 56.100 -0.459 0.000 0.996 108 R CB -0.128 29.873 30.300 -0.498 0.000 1.259 108 R HN 0.559 nan 8.270 nan 0.000 0.462 109 T N -1.164 113.275 114.554 -0.191 0.000 2.898 109 T HA 0.317 4.667 4.350 0.000 0.000 0.301 109 T C 0.479 175.240 174.700 0.102 0.000 1.049 109 T CA -0.815 61.272 62.100 -0.021 0.000 1.095 109 T CB 0.770 69.639 68.868 0.001 0.000 0.976 109 T HN 0.339 nan 8.240 nan 0.000 0.539 110 V N 2.023 122.069 119.914 0.220 0.000 2.599 110 V HA 0.440 4.560 4.120 0.000 0.000 0.300 110 V C 0.742 176.992 176.094 0.261 0.000 1.034 110 V CA 0.207 62.702 62.300 0.324 0.000 1.115 110 V CB -0.260 31.695 31.823 0.220 0.000 0.934 110 V HN 1.241 nan 8.190 nan 0.000 0.485 111 A N 4.837 127.862 122.820 0.342 0.000 2.375 111 A HA 0.819 5.139 4.320 0.000 0.000 0.295 111 A C -0.032 177.708 177.584 0.260 0.000 1.066 111 A CA -0.216 51.968 52.037 0.245 0.000 0.722 111 A CB 1.247 20.360 19.000 0.188 0.000 1.206 111 A HN 1.290 nan 8.150 nan 0.000 0.435 112 A N 4.344 127.272 122.820 0.180 0.000 2.425 112 A HA 0.678 4.999 4.320 0.000 0.000 0.249 112 A C -2.161 175.437 177.584 0.023 0.000 1.084 112 A CA -1.156 50.945 52.037 0.106 0.000 0.781 112 A CB -0.359 18.699 19.000 0.095 0.000 1.019 112 A HN 0.603 nan 8.150 nan 0.000 0.490 113 P HA 0.169 nan 4.420 nan 0.000 0.275 113 P C -0.495 176.767 177.300 -0.063 0.000 1.228 113 P CA -0.125 62.943 63.100 -0.054 0.000 0.786 113 P CB 0.789 32.299 31.700 -0.317 0.000 0.927 114 S N 0.942 116.638 115.700 -0.006 0.000 2.489 114 S HA 0.308 4.778 4.470 0.000 0.000 0.277 114 S C 0.187 174.629 174.600 -0.263 0.000 1.230 114 S CA -0.556 57.565 58.200 -0.132 0.000 1.053 114 S CB 0.384 63.607 63.200 0.039 0.000 0.955 114 S HN 0.200 nan 8.310 nan 0.000 0.488 115 V N 4.576 124.178 119.914 -0.519 0.000 2.459 115 V HA 0.583 4.703 4.120 0.000 0.000 0.295 115 V C -0.856 174.789 176.094 -0.748 0.000 1.029 115 V CA -0.567 61.471 62.300 -0.436 0.000 0.874 115 V CB 0.693 32.339 31.823 -0.295 0.000 0.985 115 V HN 0.776 nan 8.190 nan 0.000 0.438 116 F N 4.345 124.225 119.950 -0.117 0.000 2.556 116 F HA 0.645 5.172 4.527 0.000 0.000 0.314 116 F C -0.264 175.340 175.800 -0.326 0.000 1.106 116 F CA -0.543 57.301 58.000 -0.260 0.000 0.911 116 F CB 2.006 40.815 39.000 -0.318 0.000 1.190 116 F HN 0.326 nan 8.300 nan 0.000 0.448 117 I N 3.245 123.679 120.570 -0.226 0.000 2.433 117 I HA 0.560 4.730 4.170 0.000 0.000 0.292 117 I C -1.625 174.260 176.117 -0.386 0.000 1.001 117 I CA -0.572 60.649 61.300 -0.132 0.000 1.119 117 I CB 0.999 39.063 38.000 0.106 0.000 1.289 117 I HN 0.420 nan 8.210 nan 0.000 0.438 118 F N 8.120 128.088 119.950 0.031 0.000 2.482 118 F HA 0.574 5.101 4.527 0.000 0.000 0.331 118 F C -2.077 173.523 175.800 -0.334 0.000 1.115 118 F CA -2.279 55.643 58.000 -0.130 0.000 0.955 118 F CB 1.200 40.169 39.000 -0.051 0.000 1.136 118 F HN 0.282 nan 8.300 nan 0.000 0.452 119 P HA 0.178 nan 4.420 nan 0.000 0.274 119 P C -2.646 174.561 177.300 -0.156 0.000 1.231 119 P CA -1.473 61.311 63.100 -0.526 0.000 0.790 119 P CB 0.111 31.498 31.700 -0.522 0.000 0.951 120 P HA 0.027 nan 4.420 nan 0.000 0.271 120 P C 0.099 177.328 177.300 -0.119 0.000 1.216 120 P CA 0.106 63.099 63.100 -0.177 0.000 0.776 120 P CB 0.242 31.724 31.700 -0.365 0.000 0.881 121 S N 1.202 116.843 115.700 -0.099 0.000 2.579 121 S HA 0.061 4.531 4.470 0.000 0.000 0.275 121 S C 0.826 175.393 174.600 -0.055 0.000 1.345 121 S CA -0.340 57.822 58.200 -0.065 0.000 1.031 121 S CB 0.387 63.549 63.200 -0.064 0.000 0.892 121 S HN 0.329 nan 8.310 nan 0.000 0.529 122 D N 0.821 121.206 120.400 -0.026 0.000 2.178 122 D HA -0.108 4.533 4.640 0.000 0.000 0.201 122 D C 1.740 178.027 176.300 -0.022 0.000 0.980 122 D CA 1.353 55.346 54.000 -0.011 0.000 0.842 122 D CB -0.245 40.559 40.800 0.005 0.000 0.948 122 D HN 0.860 nan 8.370 nan 0.000 0.472 123 E N 0.315 120.498 120.200 -0.029 0.000 2.051 123 E HA -0.208 4.142 4.350 0.000 0.000 0.192 123 E C 1.960 178.536 176.600 -0.039 0.000 0.991 123 E CA 0.841 57.223 56.400 -0.030 0.000 0.799 123 E CB 0.078 29.759 29.700 -0.032 0.000 0.748 123 E HN 0.244 nan 8.360 nan 0.000 0.449 124 Q N 0.109 119.875 119.800 -0.056 0.000 2.119 124 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 124 Q C 2.331 178.286 176.000 -0.075 0.000 0.972 124 Q CA 0.578 56.339 55.803 -0.069 0.000 0.847 124 Q CB 0.032 28.715 28.738 -0.090 0.000 0.903 124 Q HN 0.325 nan 8.270 nan 0.000 0.433 125 L N 1.192 122.367 121.223 -0.081 0.000 2.046 125 L HA -0.190 4.150 4.340 0.000 0.000 0.208 125 L C 2.254 179.106 176.870 -0.030 0.000 1.077 125 L CA 1.831 56.627 54.840 -0.074 0.000 0.747 125 L CB -0.635 41.389 42.059 -0.058 0.000 0.896 125 L HN 0.167 nan 8.230 nan 0.000 0.432 126 K N 0.004 120.392 120.400 -0.020 0.000 2.209 126 K HA -0.128 4.193 4.320 0.000 0.000 0.204 126 K C 2.146 178.738 176.600 -0.012 0.000 1.048 126 K CA 1.486 57.768 56.287 -0.008 0.000 0.940 126 K CB -0.067 32.429 32.500 -0.007 0.000 0.729 126 K HN 0.475 nan 8.250 nan 0.000 0.451 127 S N -2.011 113.675 115.700 -0.022 0.000 2.496 127 S HA 0.137 4.608 4.470 0.000 0.000 0.224 127 S C 1.397 175.984 174.600 -0.021 0.000 0.996 127 S CA 0.524 58.711 58.200 -0.022 0.000 0.927 127 S CB 0.285 63.468 63.200 -0.028 0.000 0.774 127 S HN 0.453 nan 8.310 nan 0.000 0.524 128 G N -0.331 108.454 108.800 -0.025 0.000 2.205 128 G HA2 -0.100 3.861 3.960 0.000 0.000 0.180 128 G HA3 -0.100 3.861 3.960 0.000 0.000 0.180 128 G C 0.015 174.897 174.900 -0.030 0.000 1.004 128 G CA -0.074 45.015 45.100 -0.018 0.000 0.670 128 G HN 0.632 nan 8.290 nan 0.000 0.496 129 T N 0.699 115.219 114.554 -0.056 0.000 2.848 129 T HA 0.741 5.091 4.350 0.000 0.000 0.285 129 T C -0.103 174.511 174.700 -0.144 0.000 0.995 129 T CA 0.362 62.415 62.100 -0.079 0.000 0.970 129 T CB 2.003 70.830 68.868 -0.068 0.000 0.976 129 T HN 1.351 nan 8.240 nan 0.000 0.441 130 A N 2.350 125.054 122.820 -0.193 0.000 2.258 130 A HA 0.697 5.017 4.320 0.000 0.000 0.316 130 A C 0.030 177.440 177.584 -0.291 0.000 1.279 130 A CA -0.642 51.173 52.037 -0.370 0.000 0.876 130 A CB 0.562 19.179 19.000 -0.639 0.000 1.170 130 A HN 0.655 nan 8.150 nan 0.000 0.520 131 S N 1.532 117.078 115.700 -0.258 0.000 2.474 131 S HA 0.489 4.959 4.470 0.000 0.000 0.321 131 S C -0.339 174.166 174.600 -0.159 0.000 1.080 131 S CA -0.425 57.665 58.200 -0.184 0.000 1.106 131 S CB 1.124 64.250 63.200 -0.123 0.000 0.984 131 S HN 0.556 nan 8.310 nan 0.000 0.464 132 V N 4.455 124.272 119.914 -0.161 0.000 2.370 132 V HA 0.453 4.574 4.120 0.000 0.000 0.283 132 V C -0.171 175.996 176.094 0.122 0.000 1.023 132 V CA -0.668 61.619 62.300 -0.021 0.000 0.857 132 V CB 1.430 33.242 31.823 -0.018 0.000 0.985 132 V HN 0.605 nan 8.190 nan 0.000 0.443 133 V N 4.221 124.338 119.914 0.338 0.000 2.417 133 V HA 0.366 4.487 4.120 0.000 0.000 0.291 133 V C -0.113 176.353 176.094 0.620 0.000 1.024 133 V CA -0.428 62.146 62.300 0.457 0.000 0.861 133 V CB 1.737 33.736 31.823 0.294 0.000 0.985 133 V HN 1.004 nan 8.190 nan 0.000 0.436 134 c N 7.070 126.017 118.600 0.579 0.000 2.298 134 c HA 0.740 5.310 4.570 0.000 0.000 0.323 134 c C -0.403 173.831 174.090 0.240 0.000 1.284 134 c CA -0.663 55.825 56.329 0.264 0.000 1.577 134 c CB 0.326 42.736 42.510 -0.168 0.000 2.249 134 c HN 0.819 nan 8.230 nan 0.000 0.497 135 L N 6.969 128.350 121.223 0.264 0.000 2.287 135 L HA 0.709 5.050 4.340 0.000 0.000 0.287 135 L C -1.098 175.898 176.870 0.210 0.000 1.022 135 L CA -0.064 54.954 54.840 0.296 0.000 0.814 135 L CB 1.143 43.474 42.059 0.454 0.000 1.217 135 L HN 0.564 nan 8.230 nan 0.000 0.420 136 L N 5.280 126.601 121.223 0.164 0.000 2.262 136 L HA 0.481 4.821 4.340 0.000 0.000 0.288 136 L C -0.361 176.699 176.870 0.317 0.000 1.035 136 L CA 0.015 54.911 54.840 0.094 0.000 0.820 136 L CB 0.969 42.926 42.059 -0.170 0.000 1.204 136 L HN 0.640 nan 8.230 nan 0.000 0.424 137 N N 3.088 121.971 118.700 0.306 0.000 2.424 137 N HA 0.354 5.095 4.740 0.000 0.000 0.271 137 N C -0.844 174.850 175.510 0.307 0.000 0.985 137 N CA -0.312 52.935 53.050 0.328 0.000 0.921 137 N CB 0.583 39.282 38.487 0.353 0.000 1.149 137 N HN 0.399 nan 8.380 nan 0.000 0.492 138 N N 1.897 120.738 118.700 0.236 0.000 2.608 138 N HA -0.217 4.523 4.740 0.000 0.000 0.273 138 N C -1.522 174.094 175.510 0.176 0.000 1.133 138 N CA 0.961 54.081 53.050 0.116 0.000 0.726 138 N CB -1.558 36.982 38.487 0.088 0.000 0.890 138 N HN 0.488 nan 8.380 nan 0.000 0.548 139 F N -1.171 118.823 119.950 0.074 0.000 2.593 139 F HA 0.839 5.366 4.527 0.000 0.000 0.320 139 F C -0.562 175.394 175.800 0.260 0.000 1.060 139 F CA -1.461 56.560 58.000 0.036 0.000 0.940 139 F CB 1.548 40.399 39.000 -0.249 0.000 1.268 139 F HN 0.088 nan 8.300 nan 0.000 0.475 140 Y N 2.808 123.289 120.300 0.302 0.000 2.482 140 Y HA 0.566 5.117 4.550 0.000 0.000 0.334 140 Y C -2.942 173.239 175.900 0.468 0.000 1.091 140 Y CA -2.231 56.078 58.100 0.349 0.000 1.027 140 Y CB 2.578 41.145 38.460 0.179 0.000 1.306 140 Y HN 0.542 nan 8.280 nan 0.000 0.446 141 P HA 0.201 nan 4.420 nan 0.000 0.289 141 P C 0.064 177.375 177.300 0.018 0.000 1.299 141 P CA -0.026 62.723 63.100 -0.585 0.000 0.766 141 P CB 1.181 32.573 31.700 -0.513 0.000 1.226 142 R N -0.099 120.247 120.500 -0.257 0.000 2.092 142 R HA -0.073 4.267 4.340 0.000 0.000 0.231 142 R C 0.648 176.987 176.300 0.065 0.000 1.119 142 R CA 0.958 56.825 56.100 -0.387 0.000 0.970 142 R CB -0.262 29.525 30.300 -0.855 0.000 0.864 142 R HN 0.518 nan 8.270 nan 0.000 0.440 143 E N 1.104 121.317 120.200 0.022 0.000 2.292 143 E HA 0.211 4.561 4.350 0.000 0.000 0.265 143 E C -1.166 175.507 176.600 0.122 0.000 1.093 143 E CA 0.216 56.641 56.400 0.041 0.000 0.922 143 E CB 1.146 30.833 29.700 -0.022 0.000 1.001 143 E HN 0.301 nan 8.360 nan 0.000 0.444 144 A N 4.096 126.964 122.820 0.080 0.000 2.456 144 A HA 0.428 4.748 4.320 0.000 0.000 0.288 144 A C -0.952 176.595 177.584 -0.061 0.000 1.042 144 A CA -1.081 50.959 52.037 0.004 0.000 0.738 144 A CB 1.197 20.044 19.000 -0.254 0.000 1.266 144 A HN 0.311 nan 8.150 nan 0.000 0.407 145 K N 1.781 122.145 120.400 -0.061 0.000 2.213 145 K HA 0.575 4.896 4.320 0.000 0.000 0.270 145 K C -0.537 176.004 176.600 -0.099 0.000 1.002 145 K CA -0.468 55.784 56.287 -0.060 0.000 0.868 145 K CB 1.750 34.227 32.500 -0.038 0.000 1.093 145 K HN 0.405 nan 8.250 nan 0.000 0.454 146 V N 2.738 122.590 119.914 -0.103 0.000 2.483 146 V HA 0.354 4.474 4.120 0.000 0.000 0.295 146 V C -0.175 175.828 176.094 -0.152 0.000 1.035 146 V CA -0.777 61.417 62.300 -0.176 0.000 0.896 146 V CB 1.598 33.301 31.823 -0.200 0.000 0.986 146 V HN 0.644 nan 8.190 nan 0.000 0.447 147 Q N 2.793 122.461 119.800 -0.220 0.000 2.275 147 Q HA 0.351 4.691 4.340 0.000 0.000 0.266 147 Q C -1.745 174.162 176.000 -0.155 0.000 1.002 147 Q CA -0.514 55.220 55.803 -0.114 0.000 0.761 147 Q CB 1.575 30.279 28.738 -0.057 0.000 1.255 147 Q HN 0.752 nan 8.270 nan 0.000 0.446 148 W N 3.146 124.462 121.300 0.027 0.000 2.218 148 W HA 0.383 5.043 4.660 0.000 0.000 0.326 148 W C 0.120 176.645 176.519 0.010 0.000 1.276 148 W CA -0.155 57.215 57.345 0.043 0.000 1.210 148 W CB 0.878 30.380 29.460 0.070 0.000 1.143 148 W HN 0.255 nan 8.180 nan 0.000 0.563 149 K N 1.963 122.520 120.400 0.261 0.000 2.482 149 K HA 0.561 4.882 4.320 0.000 0.000 0.251 149 K C -1.590 175.015 176.600 0.009 0.000 0.936 149 K CA -0.942 55.397 56.287 0.087 0.000 0.791 149 K CB 2.444 34.955 32.500 0.017 0.000 1.213 149 K HN 0.137 nan 8.250 nan 0.000 0.428 150 V N 3.113 122.948 119.914 -0.131 0.000 2.409 150 V HA 0.144 4.264 4.120 0.000 0.000 0.290 150 V C -0.343 175.531 176.094 -0.366 0.000 1.017 150 V CA -0.676 61.396 62.300 -0.381 0.000 0.841 150 V CB 1.370 32.872 31.823 -0.535 0.000 1.003 150 V HN 0.896 nan 8.190 nan 0.000 0.426 151 D N 3.809 124.015 120.400 -0.323 0.000 2.837 151 D HA -0.225 4.416 4.640 0.000 0.000 0.230 151 D C 0.960 177.180 176.300 -0.132 0.000 1.152 151 D CA 1.309 55.191 54.000 -0.198 0.000 0.736 151 D CB -0.856 39.850 40.800 -0.156 0.000 1.084 151 D HN 0.940 nan 8.370 nan 0.000 0.429 152 N N -2.679 115.950 118.700 -0.118 0.000 2.800 152 N HA -0.239 4.501 4.740 0.000 0.000 0.250 152 N C -0.006 175.464 175.510 -0.067 0.000 1.078 152 N CA 1.097 54.101 53.050 -0.076 0.000 0.804 152 N CB -0.891 37.561 38.487 -0.058 0.000 1.135 152 N HN 0.481 nan 8.380 nan 0.000 0.565 153 A N 1.092 123.858 122.820 -0.090 0.000 2.260 153 A HA 0.578 4.899 4.320 0.000 0.000 0.308 153 A C 0.682 178.238 177.584 -0.046 0.000 1.254 153 A CA -0.681 51.314 52.037 -0.070 0.000 0.874 153 A CB 0.516 19.459 19.000 -0.095 0.000 1.153 153 A HN 0.345 nan 8.150 nan 0.000 0.527 154 L N 0.932 122.147 121.223 -0.014 0.000 2.367 154 L HA 0.433 4.774 4.340 0.000 0.000 0.275 154 L C -0.045 176.847 176.870 0.037 0.000 1.129 154 L CA -0.661 54.193 54.840 0.022 0.000 0.839 154 L CB 0.358 42.429 42.059 0.021 0.000 1.133 154 L HN 0.537 nan 8.230 nan 0.000 0.453 155 Q N 2.413 122.265 119.800 0.087 0.000 2.260 155 Q HA 0.484 4.824 4.340 0.000 0.000 0.238 155 Q C -0.602 175.452 176.000 0.091 0.000 0.948 155 Q CA -0.300 55.555 55.803 0.087 0.000 0.895 155 Q CB 1.844 30.657 28.738 0.125 0.000 1.218 155 Q HN 0.842 nan 8.270 nan 0.000 0.470 156 S N -1.189 114.548 115.700 0.062 0.000 2.566 156 S HA 0.513 4.983 4.470 0.000 0.000 0.273 156 S C 0.100 174.725 174.600 0.043 0.000 1.157 156 S CA 0.310 58.546 58.200 0.059 0.000 0.938 156 S CB 0.924 64.150 63.200 0.044 0.000 1.087 156 S HN 0.865 nan 8.310 nan 0.000 0.474 157 G N 3.608 112.436 108.800 0.047 0.000 2.153 157 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 157 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 157 G C 0.119 175.031 174.900 0.019 0.000 0.994 157 G CA 0.672 45.792 45.100 0.033 0.000 0.698 157 G HN 1.068 nan 8.290 nan 0.000 0.521 158 N N -0.438 118.268 118.700 0.009 0.000 2.299 158 N HA 0.313 5.053 4.740 0.000 0.000 0.246 158 N C 0.193 175.666 175.510 -0.063 0.000 1.254 158 N CA 0.598 53.635 53.050 -0.022 0.000 0.879 158 N CB 0.242 38.714 38.487 -0.026 0.000 1.214 158 N HN 0.920 nan 8.380 nan 0.000 0.510 159 S N -0.841 114.846 115.700 -0.022 0.000 2.570 159 S HA 0.626 5.096 4.470 0.000 0.000 0.286 159 S C -0.926 173.709 174.600 0.058 0.000 1.099 159 S CA -0.656 57.533 58.200 -0.017 0.000 0.913 159 S CB 2.545 65.761 63.200 0.027 0.000 1.085 159 S HN 0.130 nan 8.310 nan 0.000 0.480 160 Q N 0.617 120.462 119.800 0.074 0.000 2.397 160 Q HA 0.510 4.850 4.340 0.000 0.000 0.275 160 Q C -1.267 174.809 176.000 0.127 0.000 1.090 160 Q CA -0.714 55.142 55.803 0.087 0.000 0.809 160 Q CB 2.610 31.379 28.738 0.052 0.000 1.362 160 Q HN 0.887 nan 8.270 nan 0.000 0.431 161 E N 0.036 120.308 120.200 0.120 0.000 2.369 161 E HA 0.755 5.106 4.350 0.000 0.000 0.270 161 E C -1.234 175.429 176.600 0.105 0.000 0.909 161 E CA -0.844 55.635 56.400 0.132 0.000 0.775 161 E CB 2.367 32.154 29.700 0.146 0.000 1.270 161 E HN 0.294 nan 8.360 nan 0.000 0.445 162 S N 0.606 116.374 115.700 0.114 0.000 2.570 162 S HA 0.624 5.094 4.470 0.000 0.000 0.286 162 S C -1.475 173.199 174.600 0.124 0.000 1.099 162 S CA -0.598 57.663 58.200 0.101 0.000 0.913 162 S CB 1.723 64.974 63.200 0.086 0.000 1.085 162 S HN 0.410 nan 8.310 nan 0.000 0.480 163 V N 2.903 122.887 119.914 0.116 0.000 2.760 163 V HA 0.514 4.635 4.120 0.000 0.000 0.309 163 V C 0.259 176.430 176.094 0.128 0.000 1.077 163 V CA -0.865 61.520 62.300 0.142 0.000 0.910 163 V CB 1.922 33.823 31.823 0.130 0.000 1.008 163 V HN 1.041 nan 8.190 nan 0.000 0.424 164 T N 0.804 115.439 114.554 0.135 0.000 2.868 164 T HA 0.450 4.800 4.350 0.000 0.000 0.292 164 T C -0.031 174.759 174.700 0.150 0.000 1.028 164 T CA -0.660 61.503 62.100 0.105 0.000 1.059 164 T CB 1.046 69.950 68.868 0.061 0.000 0.991 164 T HN 0.574 nan 8.240 nan 0.000 0.531 165 E N 1.074 121.331 120.200 0.095 0.000 2.392 165 E HA 0.105 4.456 4.350 0.000 0.000 0.256 165 E C 0.378 176.944 176.600 -0.057 0.000 1.145 165 E CA -0.274 56.179 56.400 0.089 0.000 0.929 165 E CB 0.439 30.174 29.700 0.058 0.000 0.998 165 E HN 0.652 nan 8.360 nan 0.000 0.442 166 Q N 1.160 120.842 119.800 -0.197 0.000 2.310 166 Q HA -0.089 4.251 4.340 0.000 0.000 0.315 166 Q C 0.097 175.948 176.000 -0.248 0.000 1.081 166 Q CA 0.662 56.198 55.803 -0.444 0.000 0.981 166 Q CB 0.423 28.904 28.738 -0.430 0.000 1.184 166 Q HN 0.340 nan 8.270 nan 0.000 0.389 167 D N 0.641 120.888 120.400 -0.255 0.000 2.382 167 D HA -0.033 4.607 4.640 0.000 0.000 0.245 167 D C 0.843 177.060 176.300 -0.138 0.000 1.120 167 D CA 0.209 54.114 54.000 -0.158 0.000 0.890 167 D CB 1.077 41.792 40.800 -0.141 0.000 1.201 167 D HN 0.649 nan 8.370 nan 0.000 0.433 168 S N 3.693 119.328 115.700 -0.108 0.000 2.368 168 S HA -0.191 4.279 4.470 0.000 0.000 0.225 168 S C 1.601 176.143 174.600 -0.096 0.000 1.030 168 S CA 0.857 58.992 58.200 -0.108 0.000 0.999 168 S CB 0.090 63.227 63.200 -0.105 0.000 0.844 168 S HN 0.379 nan 8.310 nan 0.000 0.459 169 K N 1.997 122.347 120.400 -0.083 0.000 1.995 169 K HA 0.020 4.340 4.320 0.000 0.000 0.207 169 K C 1.760 178.316 176.600 -0.074 0.000 1.041 169 K CA 1.633 57.879 56.287 -0.068 0.000 0.942 169 K CB -0.268 32.199 32.500 -0.054 0.000 0.731 169 K HN 0.660 nan 8.250 nan 0.000 0.439 170 D N -1.703 118.644 120.400 -0.089 0.000 2.398 170 D HA 0.113 4.753 4.640 0.000 0.000 0.210 170 D C -0.401 175.808 176.300 -0.152 0.000 1.094 170 D CA 0.072 54.012 54.000 -0.099 0.000 0.839 170 D CB 0.423 41.179 40.800 -0.073 0.000 0.963 170 D HN -0.041 nan 8.370 nan 0.000 0.506 171 S N -0.588 115.003 115.700 -0.182 0.000 3.635 171 S HA -0.155 4.315 4.470 0.000 0.000 0.328 171 S C 0.392 174.793 174.600 -0.331 0.000 1.135 171 S CA 0.947 58.990 58.200 -0.260 0.000 0.942 171 S CB -2.429 60.611 63.200 -0.266 0.000 0.930 171 S HN 0.830 nan 8.310 nan 0.000 0.512 172 T N -1.090 113.290 114.554 -0.290 0.000 2.944 172 T HA 0.748 5.098 4.350 0.000 0.000 0.284 172 T C -0.254 174.156 174.700 -0.483 0.000 1.010 172 T CA -0.645 61.283 62.100 -0.286 0.000 1.025 172 T CB 0.991 69.783 68.868 -0.125 0.000 1.079 172 T HN 0.151 nan 8.240 nan 0.000 0.516 173 Y N -0.232 119.830 120.300 -0.397 0.000 2.453 173 Y HA 0.632 5.182 4.550 0.000 0.000 0.326 173 Y C 0.675 176.158 175.900 -0.694 0.000 1.186 173 Y CA -0.780 56.977 58.100 -0.573 0.000 1.200 173 Y CB 2.139 40.114 38.460 -0.808 0.000 1.247 173 Y HN 0.720 nan 8.280 nan 0.000 0.482 174 S N 2.093 117.731 115.700 -0.103 0.000 2.536 174 S HA 0.629 5.100 4.470 0.000 0.000 0.287 174 S C -1.610 173.193 174.600 0.338 0.000 1.101 174 S CA -0.750 57.562 58.200 0.186 0.000 0.950 174 S CB 1.548 64.836 63.200 0.147 0.000 1.056 174 S HN 0.568 nan 8.310 nan 0.000 0.481 175 L N 2.192 123.713 121.223 0.497 0.000 2.365 175 L HA 0.800 5.141 4.340 0.000 0.000 0.273 175 L C -0.698 176.309 176.870 0.229 0.000 1.000 175 L CA -0.132 54.909 54.840 0.335 0.000 0.819 175 L CB 1.937 44.188 42.059 0.320 0.000 1.284 175 L HN 0.654 nan 8.230 nan 0.000 0.418 176 S N 2.706 118.520 115.700 0.189 0.000 2.605 176 S HA 0.580 5.050 4.470 0.000 0.000 0.308 176 S C -1.088 173.627 174.600 0.193 0.000 1.113 176 S CA -0.405 57.906 58.200 0.185 0.000 1.049 176 S CB 1.464 64.756 63.200 0.153 0.000 1.001 176 S HN 0.650 nan 8.310 nan 0.000 0.480 177 S N 3.422 119.274 115.700 0.253 0.000 2.519 177 S HA 0.681 5.151 4.470 0.000 0.000 0.309 177 S C -0.856 174.020 174.600 0.460 0.000 1.100 177 S CA -0.378 58.029 58.200 0.345 0.000 1.059 177 S CB 1.127 64.557 63.200 0.383 0.000 1.008 177 S HN 0.723 nan 8.310 nan 0.000 0.478 178 T N 5.292 120.015 114.554 0.281 0.000 2.772 178 T HA 0.396 4.746 4.350 0.000 0.000 0.288 178 T C -0.671 173.959 174.700 -0.116 0.000 0.994 178 T CA -0.386 61.781 62.100 0.112 0.000 0.951 178 T CB 0.876 69.772 68.868 0.046 0.000 0.933 178 T HN 0.534 nan 8.240 nan 0.000 0.447 179 L N 4.217 125.147 121.223 -0.488 0.000 2.265 179 L HA 0.492 4.832 4.340 0.000 0.000 0.288 179 L C -0.046 176.610 176.870 -0.358 0.000 1.058 179 L CA 0.346 54.766 54.840 -0.701 0.000 0.809 179 L CB 0.783 41.988 42.059 -1.423 0.000 1.179 179 L HN 0.554 nan 8.230 nan 0.000 0.429 180 T N 6.639 121.059 114.554 -0.224 0.000 2.779 180 T HA 0.645 4.995 4.350 0.000 0.000 0.280 180 T C -0.421 174.226 174.700 -0.089 0.000 0.987 180 T CA -0.290 61.728 62.100 -0.137 0.000 0.966 180 T CB 0.677 69.492 68.868 -0.089 0.000 0.933 180 T HN 0.439 nan 8.240 nan 0.000 0.442 181 L N 2.130 123.312 121.223 -0.068 0.000 2.393 181 L HA 0.586 4.926 4.340 0.000 0.000 0.260 181 L C 0.478 177.350 176.870 0.003 0.000 1.002 181 L CA -1.131 53.713 54.840 0.007 0.000 0.818 181 L CB 2.411 44.530 42.059 0.100 0.000 1.369 181 L HN 0.694 nan 8.230 nan 0.000 0.412 182 S N 0.215 115.938 115.700 0.037 0.000 2.585 182 S HA 0.140 4.610 4.470 0.000 0.000 0.273 182 S C 0.883 175.522 174.600 0.066 0.000 1.339 182 S CA -0.395 57.824 58.200 0.032 0.000 1.028 182 S CB 1.396 64.617 63.200 0.034 0.000 0.906 182 S HN 0.767 nan 8.310 nan 0.000 0.528 183 K N 1.558 121.984 120.400 0.044 0.000 2.059 183 K HA -0.228 4.092 4.320 0.000 0.000 0.212 183 K C 2.210 178.884 176.600 0.124 0.000 1.050 183 K CA 1.706 58.040 56.287 0.078 0.000 0.927 183 K CB -0.966 31.559 32.500 0.043 0.000 0.714 183 K HN 0.831 nan 8.250 nan 0.000 0.447 184 A N 1.204 124.072 122.820 0.079 0.000 1.933 184 A HA -0.187 4.134 4.320 0.000 0.000 0.218 184 A C 1.693 179.319 177.584 0.069 0.000 1.175 184 A CA 2.031 54.105 52.037 0.061 0.000 0.628 184 A CB -0.453 18.569 19.000 0.036 0.000 0.814 184 A HN 0.409 nan 8.150 nan 0.000 0.444 185 D N -2.131 118.333 120.400 0.107 0.000 2.183 185 D HA -0.081 4.559 4.640 0.000 0.000 0.203 185 D C 1.581 178.024 176.300 0.238 0.000 0.969 185 D CA 0.964 55.050 54.000 0.143 0.000 0.842 185 D CB -0.314 40.587 40.800 0.168 0.000 0.957 185 D HN 0.566 nan 8.370 nan 0.000 0.484 186 Y N 2.049 122.427 120.300 0.131 0.000 2.293 186 Y HA -0.141 4.410 4.550 0.000 0.000 0.291 186 Y C 1.863 177.869 175.900 0.177 0.000 1.137 186 Y CA 1.259 59.469 58.100 0.183 0.000 1.202 186 Y CB 0.211 38.696 38.460 0.041 0.000 0.990 186 Y HN -0.093 nan 8.280 nan 0.000 0.537 187 E N 0.106 120.351 120.200 0.075 0.000 2.274 187 E HA -0.145 4.205 4.350 0.000 0.000 0.194 187 E C 1.739 178.265 176.600 -0.123 0.000 0.996 187 E CA 0.833 57.216 56.400 -0.028 0.000 0.840 187 E CB -0.202 29.511 29.700 0.021 0.000 0.772 187 E HN 0.506 nan 8.360 nan 0.000 0.491 188 K N 0.117 120.388 120.400 -0.214 0.000 2.439 188 K HA -0.024 4.297 4.320 0.000 0.000 0.197 188 K C 0.076 176.276 176.600 -0.667 0.000 1.041 188 K CA 0.583 56.590 56.287 -0.467 0.000 0.970 188 K CB 0.081 32.201 32.500 -0.634 0.000 0.773 188 K HN 0.238 nan 8.250 nan 0.000 0.479 189 H N -1.883 117.128 119.070 -0.099 0.000 2.768 189 H HA 0.164 4.720 4.556 0.000 0.000 0.371 189 H C 0.342 175.536 175.328 -0.222 0.000 1.151 189 H CA -0.848 55.078 56.048 -0.203 0.000 1.165 189 H CB 2.105 31.653 29.762 -0.356 0.000 1.722 189 H HN -0.266 nan 8.280 nan 0.000 0.543 190 K N 1.109 121.443 120.400 -0.109 0.000 2.056 190 K HA 0.134 4.455 4.320 0.000 0.000 0.205 190 K C -0.037 176.454 176.600 -0.182 0.000 1.035 190 K CA 0.422 56.641 56.287 -0.113 0.000 0.955 190 K CB 0.459 32.910 32.500 -0.081 0.000 0.769 190 K HN 0.296 nan 8.250 nan 0.000 0.447 191 V N 2.130 121.883 119.914 -0.268 0.000 2.383 191 V HA 0.354 4.474 4.120 0.000 0.000 0.275 191 V C -1.612 174.206 176.094 -0.460 0.000 1.036 191 V CA -0.675 61.454 62.300 -0.285 0.000 0.889 191 V CB 0.527 32.247 31.823 -0.171 0.000 0.985 191 V HN 0.280 nan 8.190 nan 0.000 0.459 192 Y N 5.578 125.643 120.300 -0.393 0.000 2.334 192 Y HA 0.755 5.305 4.550 0.000 0.000 0.336 192 Y C 0.477 176.350 175.900 -0.045 0.000 0.960 192 Y CA -0.116 57.843 58.100 -0.234 0.000 1.164 192 Y CB 1.818 40.075 38.460 -0.338 0.000 1.155 192 Y HN 0.851 nan 8.280 nan 0.000 0.478 193 A N 2.049 124.986 122.820 0.196 0.000 2.356 193 A HA 0.734 5.054 4.320 0.000 0.000 0.323 193 A C -1.279 176.378 177.584 0.121 0.000 1.119 193 A CA -0.670 51.448 52.037 0.134 0.000 0.790 193 A CB 1.185 20.201 19.000 0.026 0.000 1.273 193 A HN 0.813 nan 8.150 nan 0.000 0.452 194 c N 1.524 120.085 118.600 -0.065 0.000 2.344 194 c HA 0.651 5.222 4.570 0.000 0.000 0.326 194 c C -0.383 173.554 174.090 -0.256 0.000 1.201 194 c CA -0.373 55.741 56.329 -0.357 0.000 1.410 194 c CB -0.293 41.911 42.510 -0.509 0.000 2.070 194 c HN 0.929 nan 8.230 nan 0.000 0.445 195 E N 4.233 124.283 120.200 -0.249 0.000 2.133 195 E HA 0.620 4.970 4.350 0.000 0.000 0.274 195 E C -1.263 175.223 176.600 -0.190 0.000 0.930 195 E CA -0.339 55.958 56.400 -0.172 0.000 0.770 195 E CB 1.384 31.017 29.700 -0.113 0.000 1.104 195 E HN 0.605 nan 8.360 nan 0.000 0.403 196 V N 4.304 124.118 119.914 -0.167 0.000 2.409 196 V HA 0.319 4.440 4.120 0.000 0.000 0.291 196 V C -0.298 175.728 176.094 -0.113 0.000 1.020 196 V CA -0.602 61.597 62.300 -0.168 0.000 0.848 196 V CB 1.824 33.527 31.823 -0.201 0.000 0.990 196 V HN 0.725 nan 8.190 nan 0.000 0.430 197 T N 5.088 119.587 114.554 -0.092 0.000 2.779 197 T HA 0.566 4.916 4.350 0.000 0.000 0.280 197 T C -0.746 173.953 174.700 -0.002 0.000 0.987 197 T CA -0.307 61.764 62.100 -0.049 0.000 0.966 197 T CB 0.614 69.452 68.868 -0.050 0.000 0.933 197 T HN 0.788 nan 8.240 nan 0.000 0.442 198 H N 1.584 120.592 119.070 -0.103 0.000 3.037 198 H HA 0.235 4.791 4.556 0.000 0.000 0.355 198 H C 0.475 175.778 175.328 -0.042 0.000 1.263 198 H CA -0.507 55.487 56.048 -0.090 0.000 1.129 198 H CB 2.048 31.730 29.762 -0.134 0.000 1.861 198 H HN 0.639 nan 8.280 nan 0.000 0.546 199 Q N 1.858 121.205 119.800 -0.754 0.000 2.135 199 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 199 Q C 1.583 177.494 176.000 -0.149 0.000 0.981 199 Q CA 1.928 57.486 55.803 -0.410 0.000 0.856 199 Q CB -0.258 28.222 28.738 -0.430 0.000 0.902 199 Q HN 0.845 nan 8.270 nan 0.000 0.425 200 G N 0.710 109.543 108.800 0.054 0.000 2.422 200 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 200 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 200 G C 0.506 175.483 174.900 0.128 0.000 1.146 200 G CA 0.229 45.467 45.100 0.230 0.000 0.769 200 G HN 0.180 nan 8.290 nan 0.000 0.547 201 L N 1.765 123.059 121.223 0.118 0.000 2.305 201 L HA 0.254 4.595 4.340 0.000 0.000 0.281 201 L C 1.771 178.649 176.870 0.013 0.000 1.085 201 L CA 0.079 54.946 54.840 0.045 0.000 0.813 201 L CB 0.953 43.026 42.059 0.023 0.000 1.157 201 L HN 0.260 nan 8.230 nan 0.000 0.436 202 S N 1.128 116.831 115.700 0.005 0.000 2.406 202 S HA 0.036 4.507 4.470 0.000 0.000 0.228 202 S C 0.784 175.377 174.600 -0.012 0.000 1.020 202 S CA 0.088 58.286 58.200 -0.004 0.000 0.965 202 S CB 0.151 63.350 63.200 -0.002 0.000 0.798 202 S HN 0.574 nan 8.310 nan 0.000 0.488 203 S N 2.884 118.576 115.700 -0.014 0.000 2.536 203 S HA 0.601 5.071 4.470 0.000 0.000 0.298 203 S C -2.945 171.638 174.600 -0.029 0.000 1.083 203 S CA -1.357 56.830 58.200 -0.021 0.000 0.995 203 S CB 1.688 64.875 63.200 -0.022 0.000 1.058 203 S HN 0.292 nan 8.310 nan 0.000 0.488 204 P HA 0.121 nan 4.420 nan 0.000 0.266 204 P C -0.840 176.426 177.300 -0.056 0.000 1.215 204 P CA -0.093 62.979 63.100 -0.047 0.000 0.763 204 P CB 0.223 31.895 31.700 -0.048 0.000 0.806 205 V N 4.874 124.745 119.914 -0.072 0.000 2.509 205 V HA 0.284 4.404 4.120 0.000 0.000 0.284 205 V C 0.632 176.667 176.094 -0.099 0.000 1.047 205 V CA 0.214 62.465 62.300 -0.083 0.000 0.952 205 V CB 1.329 33.093 31.823 -0.098 0.000 0.988 205 V HN 0.577 nan 8.190 nan 0.000 0.469 206 T N 5.364 119.866 114.554 -0.086 0.000 2.824 206 T HA 0.511 4.861 4.350 0.000 0.000 0.282 206 T C -0.576 174.080 174.700 -0.073 0.000 0.993 206 T CA -0.929 61.120 62.100 -0.084 0.000 0.967 206 T CB 1.451 70.282 68.868 -0.062 0.000 0.960 206 T HN 0.451 nan 8.240 nan 0.000 0.441 207 K N 2.165 122.520 120.400 -0.074 0.000 2.259 207 K HA 0.794 5.114 4.320 0.000 0.000 0.252 207 K C -0.311 176.313 176.600 0.041 0.000 0.936 207 K CA -0.728 55.538 56.287 -0.036 0.000 0.810 207 K CB 2.207 34.662 32.500 -0.074 0.000 1.143 207 K HN 0.844 nan 8.250 nan 0.000 0.427 208 S N 0.975 116.733 115.700 0.096 0.000 2.638 208 S HA 0.826 5.297 4.470 0.000 0.000 0.274 208 S C -1.000 173.770 174.600 0.283 0.000 1.157 208 S CA -0.916 57.384 58.200 0.166 0.000 0.826 208 S CB 1.267 64.500 63.200 0.055 0.000 1.139 208 S HN 0.539 nan 8.310 nan 0.000 0.474 209 F N -0.840 119.183 119.950 0.121 0.000 2.668 209 F HA 0.778 5.305 4.527 0.000 0.000 0.309 209 F C -1.494 174.396 175.800 0.150 0.000 1.117 209 F CA -1.014 57.058 58.000 0.120 0.000 0.951 209 F CB 0.803 39.880 39.000 0.128 0.000 1.323 209 F HN 0.544 nan 8.300 nan 0.000 0.451 210 N N 0.888 119.664 118.700 0.126 0.000 2.430 210 N HA 0.375 5.115 4.740 0.000 0.000 0.298 210 N C -0.989 174.642 175.510 0.202 0.000 1.130 210 N CA -0.927 52.141 53.050 0.030 0.000 0.894 210 N CB 1.686 40.199 38.487 0.043 0.000 1.209 210 N HN 0.597 nan 8.380 nan 0.000 0.503 211 R N 1.180 121.754 120.500 0.122 0.000 2.540 211 R HA 0.258 4.598 4.340 0.000 0.000 0.317 211 R C 0.940 177.337 176.300 0.163 0.000 1.233 211 R CA 0.110 56.325 56.100 0.191 0.000 1.003 211 R CB -0.983 29.351 30.300 0.056 0.000 1.034 211 R HN 0.852 nan 8.270 nan 0.000 0.483 212 G N 0.000 108.921 108.800 0.202 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.183 45.100 0.138 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925