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 2nz9_1_E DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT IScRASESVD SYGHSFMQWY QQKPGQAPRL DATA SEQUENCE LIYRASNLEP GIPARFSGSG SGTDFTLTIS SLEPEDFAVY YcQQGNEVPF DATA SEQUENCE TFGQGTKVEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 I N 4.439 125.009 120.570 0.001 0.000 2.436 2 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 2 I C -0.144 175.988 176.117 0.025 0.000 1.083 2 I CA -0.643 60.668 61.300 0.018 0.000 1.372 2 I CB 1.092 39.105 38.000 0.021 0.000 1.408 2 I HN 0.357 nan 8.210 nan 0.000 0.516 3 V N 8.273 128.209 119.914 0.038 0.000 2.368 3 V HA 0.204 4.324 4.120 -0.000 0.000 0.266 3 V C 0.385 176.516 176.094 0.061 0.000 1.045 3 V CA -0.436 61.893 62.300 0.049 0.000 0.899 3 V CB 0.797 32.650 31.823 0.050 0.000 1.006 3 V HN 0.455 nan 8.190 nan 0.000 0.470 4 L N 5.029 126.290 121.223 0.063 0.000 2.260 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 4 L C 0.339 177.271 176.870 0.103 0.000 1.057 4 L CA 0.072 54.958 54.840 0.075 0.000 0.811 4 L CB 1.080 43.167 42.059 0.047 0.000 1.184 4 L HN 0.552 nan 8.230 nan 0.000 0.429 5 T N 3.425 118.047 114.554 0.113 0.000 2.821 5 T HA 0.255 4.604 4.350 -0.000 0.000 0.307 5 T C -0.049 174.739 174.700 0.147 0.000 1.034 5 T CA -0.332 61.840 62.100 0.120 0.000 0.953 5 T CB 1.263 70.191 68.868 0.099 0.000 0.968 5 T HN 0.498 nan 8.240 nan 0.000 0.462 6 Q N 2.165 122.065 119.800 0.166 0.000 2.260 6 Q HA 0.640 4.980 4.340 -0.000 0.000 0.238 6 Q C -0.266 175.834 176.000 0.166 0.000 0.948 6 Q CA -0.442 55.484 55.803 0.205 0.000 0.895 6 Q CB 0.858 29.741 28.738 0.241 0.000 1.218 6 Q HN 0.809 nan 8.270 nan 0.000 0.470 7 S N 1.491 117.292 115.700 0.168 0.000 2.552 7 S HA 0.586 5.056 4.470 -0.000 0.000 0.272 7 S C -2.984 171.679 174.600 0.105 0.000 1.150 7 S CA -1.292 56.981 58.200 0.121 0.000 0.849 7 S CB 1.664 64.923 63.200 0.098 0.000 1.113 7 S HN 0.455 nan 8.310 nan 0.000 0.458 8 P HA 0.372 nan 4.420 nan 0.000 0.275 8 P C 0.941 178.288 177.300 0.079 0.000 1.228 8 P CA -0.224 62.917 63.100 0.069 0.000 0.786 8 P CB 0.957 32.688 31.700 0.051 0.000 0.927 9 A N 3.186 126.051 122.820 0.076 0.000 1.908 9 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 9 A C 1.135 178.764 177.584 0.075 0.000 1.181 9 A CA 2.073 54.157 52.037 0.079 0.000 0.627 9 A CB -1.362 17.680 19.000 0.070 0.000 0.818 9 A HN 0.728 nan 8.150 nan 0.000 0.445 10 T N -3.857 110.738 114.554 0.068 0.000 2.907 10 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 10 T C -1.058 173.682 174.700 0.068 0.000 1.043 10 T CA -0.718 61.425 62.100 0.072 0.000 1.003 10 T CB 1.790 70.697 68.868 0.065 0.000 1.084 10 T HN 0.510 nan 8.240 nan 0.000 0.483 11 L N 1.787 123.057 121.223 0.077 0.000 2.543 11 L HA 0.719 5.059 4.340 -0.000 0.000 0.265 11 L C -0.848 176.071 176.870 0.081 0.000 0.945 11 L CA -0.115 54.763 54.840 0.064 0.000 0.869 11 L CB 2.273 44.358 42.059 0.044 0.000 1.294 11 L HN 1.110 nan 8.230 nan 0.000 0.405 12 S N 5.155 120.901 115.700 0.076 0.000 2.594 12 S HA 0.951 5.421 4.470 -0.000 0.000 0.296 12 S C -1.439 173.207 174.600 0.077 0.000 1.124 12 S CA -0.486 57.774 58.200 0.099 0.000 1.011 12 S CB 1.448 64.724 63.200 0.126 0.000 1.016 12 S HN 0.496 nan 8.310 nan 0.000 0.485 13 L N 2.655 123.919 121.223 0.069 0.000 2.506 13 L HA 0.582 4.922 4.340 -0.000 0.000 0.257 13 L C 0.197 177.081 176.870 0.022 0.000 0.964 13 L CA -0.217 54.645 54.840 0.037 0.000 0.836 13 L CB 2.363 44.429 42.059 0.010 0.000 1.384 13 L HN 0.913 nan 8.230 nan 0.000 0.410 14 S N 1.059 116.762 115.700 0.005 0.000 2.634 14 S HA 0.614 5.084 4.470 -0.000 0.000 0.261 14 S C -2.494 172.090 174.600 -0.026 0.000 1.271 14 S CA -1.037 57.152 58.200 -0.017 0.000 0.985 14 S CB 0.028 63.218 63.200 -0.018 0.000 0.968 14 S HN 0.402 nan 8.310 nan 0.000 0.568 15 P HA 0.285 nan 4.420 nan 0.000 0.274 15 P C 1.182 178.454 177.300 -0.046 0.000 1.260 15 P CA 0.461 63.536 63.100 -0.042 0.000 0.793 15 P CB -0.132 31.542 31.700 -0.042 0.000 1.048 16 G N -1.288 107.478 108.800 -0.058 0.000 2.284 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.268 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.268 16 G C 0.274 175.138 174.900 -0.061 0.000 0.980 16 G CA 0.343 45.407 45.100 -0.060 0.000 0.631 16 G HN 0.597 nan 8.290 nan 0.000 0.548 17 E N 0.253 120.419 120.200 -0.056 0.000 2.373 17 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 17 E C 0.758 177.314 176.600 -0.073 0.000 1.073 17 E CA -0.698 55.671 56.400 -0.053 0.000 0.894 17 E CB 0.632 30.309 29.700 -0.038 0.000 1.008 17 E HN 0.386 nan 8.360 nan 0.000 0.420 18 R N 0.856 121.314 120.500 -0.069 0.000 2.438 18 R HA 0.339 4.679 4.340 -0.000 0.000 0.287 18 R C -1.283 174.964 176.300 -0.088 0.000 1.077 18 R CA 0.017 56.066 56.100 -0.084 0.000 1.034 18 R CB 0.627 30.885 30.300 -0.069 0.000 0.993 18 R HN 0.439 nan 8.270 nan 0.000 0.459 19 A N 3.248 125.996 122.820 -0.119 0.000 2.353 19 A HA 0.420 4.740 4.320 -0.000 0.000 0.299 19 A C -1.138 176.355 177.584 -0.153 0.000 1.089 19 A CA -0.657 51.304 52.037 -0.126 0.000 0.736 19 A CB 1.871 20.782 19.000 -0.149 0.000 1.195 19 A HN 0.706 nan 8.150 nan 0.000 0.447 20 T N 3.905 118.386 114.554 -0.121 0.000 2.977 20 T HA 0.438 4.788 4.350 -0.000 0.000 0.346 20 T C 0.072 174.705 174.700 -0.113 0.000 1.140 20 T CA 0.045 62.070 62.100 -0.125 0.000 1.040 20 T CB -0.271 68.550 68.868 -0.078 0.000 1.046 20 T HN 0.502 nan 8.240 nan 0.000 0.494 21 I N 1.477 121.932 120.570 -0.190 0.000 2.886 21 I HA 0.479 4.649 4.170 -0.000 0.000 0.299 21 I C 0.765 176.857 176.117 -0.043 0.000 1.044 21 I CA -0.363 60.857 61.300 -0.134 0.000 1.310 21 I CB 1.176 39.035 38.000 -0.235 0.000 1.441 21 I HN 0.437 nan 8.210 nan 0.000 0.578 22 S N 3.082 118.879 115.700 0.161 0.000 2.511 22 S HA 0.267 4.737 4.470 -0.000 0.000 0.233 22 S C -0.896 173.937 174.600 0.389 0.000 1.104 22 S CA -0.528 57.827 58.200 0.259 0.000 1.129 22 S CB 0.594 63.879 63.200 0.140 0.000 1.159 22 S HN 0.694 nan 8.310 nan 0.000 0.451 23 c N 4.047 122.994 118.600 0.579 0.000 2.459 23 c HA 0.790 5.360 4.570 -0.000 0.000 0.374 23 c C 0.196 174.484 174.090 0.331 0.000 1.241 23 c CA -0.358 56.209 56.329 0.398 0.000 2.352 23 c CB 0.273 42.905 42.510 0.204 0.000 2.490 23 c HN 0.932 nan 8.230 nan 0.000 0.583 24 R N 3.384 124.030 120.500 0.243 0.000 2.569 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 24 R C -0.940 175.464 176.300 0.173 0.000 1.186 24 R CA -0.198 56.023 56.100 0.202 0.000 0.956 24 R CB 0.662 31.045 30.300 0.139 0.000 1.196 24 R HN 0.859 nan 8.270 nan 0.000 0.444 25 A N 2.647 125.596 122.820 0.214 0.000 2.366 25 A HA 0.247 4.566 4.320 -0.000 0.000 0.272 25 A C 1.355 179.010 177.584 0.118 0.000 1.135 25 A CA 0.144 52.276 52.037 0.159 0.000 0.804 25 A CB 1.084 20.207 19.000 0.204 0.000 1.064 25 A HN 1.001 nan 8.150 nan 0.000 0.499 26 S N 2.498 118.249 115.700 0.085 0.000 2.359 26 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 26 S C 0.720 175.357 174.600 0.063 0.000 1.038 26 S CA 1.837 60.076 58.200 0.065 0.000 1.051 26 S CB -0.472 62.759 63.200 0.051 0.000 0.944 26 S HN 0.797 nan 8.310 nan 0.000 0.433 27 E N 0.456 120.694 120.200 0.064 0.000 2.961 27 E HA 0.478 4.828 4.350 -0.000 0.000 0.254 27 E C -0.240 176.414 176.600 0.090 0.000 1.192 27 E CA -0.474 55.963 56.400 0.062 0.000 1.069 27 E CB 0.852 30.580 29.700 0.046 0.000 1.338 27 E HN 0.378 nan 8.360 nan 0.000 0.596 28 S N -0.599 115.153 115.700 0.087 0.000 2.601 28 S HA 0.121 4.591 4.470 -0.000 0.000 0.271 28 S C 0.126 174.815 174.600 0.148 0.000 1.305 28 S CA -0.545 57.728 58.200 0.122 0.000 1.022 28 S CB 0.928 64.183 63.200 0.092 0.000 0.940 28 S HN 0.244 nan 8.310 nan 0.000 0.525 29 V N 2.728 122.774 119.914 0.221 0.000 3.176 29 V HA 0.309 4.429 4.120 -0.000 0.000 0.332 29 V C -0.849 175.408 176.094 0.272 0.000 1.414 29 V CA -0.208 62.214 62.300 0.203 0.000 1.133 29 V CB -0.064 31.819 31.823 0.100 0.000 1.088 29 V HN 0.757 nan 8.190 nan 0.000 0.473 30 D N 1.234 121.780 120.400 0.243 0.000 2.168 30 D HA 0.728 5.368 4.640 -0.000 0.000 0.246 30 D C -0.170 176.260 176.300 0.218 0.000 1.050 30 D CA 0.282 54.423 54.000 0.237 0.000 0.857 30 D CB 1.882 42.772 40.800 0.150 0.000 1.169 30 D HN 0.370 nan 8.370 nan 0.000 0.453 31 S N 0.454 116.345 115.700 0.319 0.000 2.556 31 S HA 0.335 4.805 4.470 -0.000 0.000 0.280 31 S C -0.951 173.849 174.600 0.335 0.000 1.141 31 S CA -0.989 57.300 58.200 0.147 0.000 0.883 31 S CB 0.349 63.604 63.200 0.091 0.000 1.103 31 S HN 0.533 nan 8.310 nan 0.000 0.453 32 Y N 0.415 120.838 120.300 0.205 0.000 3.589 32 Y HA -0.162 4.388 4.550 -0.000 0.000 0.218 32 Y C 1.551 177.433 175.900 -0.029 0.000 1.234 32 Y CA 1.247 59.445 58.100 0.163 0.000 1.576 32 Y CB -1.967 36.675 38.460 0.303 0.000 1.487 32 Y HN 2.203 nan 8.280 nan 0.000 0.616 33 G N -0.936 107.854 108.800 -0.016 0.000 2.179 33 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 33 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 33 G C -0.157 174.526 174.900 -0.362 0.000 1.010 33 G CA 0.645 45.637 45.100 -0.180 0.000 0.736 33 G HN 0.807 nan 8.290 nan 0.000 0.513 34 H N -0.708 118.368 119.070 0.011 0.000 2.771 34 H HA 0.726 5.282 4.556 -0.000 0.000 0.367 34 H C -0.332 174.893 175.328 -0.171 0.000 1.172 34 H CA -0.341 55.586 56.048 -0.203 0.000 1.186 34 H CB 1.916 31.322 29.762 -0.593 0.000 1.790 34 H HN 0.132 nan 8.280 nan 0.000 0.556 35 S N 1.410 117.071 115.700 -0.065 0.000 2.530 35 S HA 0.204 4.674 4.470 -0.000 0.000 0.322 35 S C -0.540 173.955 174.600 -0.175 0.000 1.085 35 S CA -0.721 57.498 58.200 0.031 0.000 1.096 35 S CB 0.091 63.472 63.200 0.301 0.000 0.988 35 S HN 0.433 nan 8.310 nan 0.000 0.466 36 F N 1.847 121.788 119.950 -0.014 0.000 2.843 36 F HA 0.279 4.805 4.527 -0.000 0.000 0.290 36 F C 0.622 176.287 175.800 -0.226 0.000 1.221 36 F CA -0.409 57.542 58.000 -0.082 0.000 1.413 36 F CB -0.226 38.743 39.000 -0.051 0.000 1.019 36 F HN 0.394 nan 8.300 nan 0.000 0.512 37 M N 1.426 120.848 119.600 -0.297 0.000 2.188 37 M HA 0.235 4.715 4.480 -0.000 0.000 0.354 37 M C -0.410 175.678 176.300 -0.354 0.000 1.342 37 M CA -0.047 54.933 55.300 -0.534 0.000 1.117 37 M CB 0.274 32.210 32.600 -1.106 0.000 1.670 37 M HN 0.106 nan 8.290 nan 0.000 0.466 38 Q N 3.190 122.769 119.800 -0.368 0.000 2.297 38 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 38 Q C -1.831 173.920 176.000 -0.414 0.000 1.045 38 Q CA 0.131 55.774 55.803 -0.266 0.000 0.861 38 Q CB 1.693 30.355 28.738 -0.126 0.000 1.344 38 Q HN 0.799 nan 8.270 nan 0.000 0.452 39 W N 1.139 122.336 121.300 -0.171 0.000 2.739 39 W HA 0.581 5.241 4.660 -0.000 0.000 0.331 39 W C -1.127 175.258 176.519 -0.225 0.000 1.049 39 W CA -0.411 56.904 57.345 -0.051 0.000 1.234 39 W CB 1.239 30.702 29.460 0.005 0.000 1.404 39 W HN 0.517 nan 8.180 nan 0.000 0.477 40 Y N 1.505 122.088 120.300 0.473 0.000 2.499 40 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 40 Y C -0.130 175.922 175.900 0.252 0.000 0.987 40 Y CA -1.209 57.075 58.100 0.307 0.000 1.044 40 Y CB 2.409 41.049 38.460 0.300 0.000 1.245 40 Y HN 0.218 nan 8.280 nan 0.000 0.461 41 Q N 3.596 123.511 119.800 0.192 0.000 2.327 41 Q HA 0.300 4.640 4.340 -0.000 0.000 0.270 41 Q C -1.657 174.286 176.000 -0.094 0.000 1.022 41 Q CA -0.698 54.988 55.803 -0.195 0.000 0.773 41 Q CB 1.941 30.481 28.738 -0.329 0.000 1.251 41 Q HN 0.843 nan 8.270 nan 0.000 0.457 42 Q N 3.729 123.475 119.800 -0.090 0.000 2.316 42 Q HA 0.409 4.749 4.340 -0.000 0.000 0.264 42 Q C -1.245 174.722 176.000 -0.055 0.000 0.987 42 Q CA -0.455 55.347 55.803 -0.000 0.000 0.852 42 Q CB 1.579 30.409 28.738 0.154 0.000 1.287 42 Q HN 0.488 nan 8.270 nan 0.000 0.448 43 K N 3.270 123.644 120.400 -0.044 0.000 2.123 43 K HA 0.469 4.789 4.320 -0.000 0.000 0.248 43 K C -2.396 174.232 176.600 0.046 0.000 0.969 43 K CA -2.075 54.198 56.287 -0.023 0.000 0.882 43 K CB 1.096 33.536 32.500 -0.100 0.000 1.080 43 K HN 0.494 nan 8.250 nan 0.000 0.441 44 P HA -0.122 nan 4.420 nan 0.000 0.253 44 P C 0.199 177.534 177.300 0.058 0.000 1.159 44 P CA 0.933 64.094 63.100 0.102 0.000 0.779 44 P CB -0.277 31.514 31.700 0.152 0.000 0.745 45 G N 2.422 111.245 108.800 0.038 0.000 2.298 45 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 45 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 45 G C -0.331 174.573 174.900 0.007 0.000 1.075 45 G CA -0.271 44.840 45.100 0.019 0.000 0.960 45 G HN 0.641 nan 8.290 nan 0.000 0.502 46 Q N -1.361 118.439 119.800 -0.001 0.000 2.435 46 Q HA 0.653 4.993 4.340 -0.000 0.000 0.282 46 Q C 0.101 176.088 176.000 -0.021 0.000 1.020 46 Q CA -0.529 55.268 55.803 -0.011 0.000 0.820 46 Q CB 2.035 30.765 28.738 -0.012 0.000 1.436 46 Q HN 1.095 nan 8.270 nan 0.000 0.395 47 A N 2.208 125.013 122.820 -0.025 0.000 2.531 47 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 47 A C -2.213 175.356 177.584 -0.025 0.000 1.062 47 A CA -0.570 51.444 52.037 -0.037 0.000 0.760 47 A CB -0.576 18.408 19.000 -0.026 0.000 0.995 47 A HN 0.282 nan 8.150 nan 0.000 0.501 48 P HA 0.233 nan 4.420 nan 0.000 0.268 48 P C -0.321 177.048 177.300 0.114 0.000 1.204 48 P CA 0.102 63.206 63.100 0.006 0.000 0.768 48 P CB 0.439 32.047 31.700 -0.153 0.000 0.842 49 R N 2.791 123.393 120.500 0.170 0.000 2.393 49 R HA 0.442 4.782 4.340 -0.000 0.000 0.310 49 R C -0.712 175.729 176.300 0.235 0.000 0.968 49 R CA -1.045 55.149 56.100 0.156 0.000 0.867 49 R CB 0.493 30.815 30.300 0.037 0.000 1.124 49 R HN 0.332 nan 8.270 nan 0.000 0.450 50 L N 6.028 127.356 121.223 0.175 0.000 2.369 50 L HA 0.160 4.500 4.340 -0.000 0.000 0.279 50 L C -0.209 176.590 176.870 -0.118 0.000 1.108 50 L CA 0.562 55.353 54.840 -0.082 0.000 0.852 50 L CB 0.597 42.652 42.059 -0.006 0.000 1.169 50 L HN 0.829 nan 8.230 nan 0.000 0.452 51 L N 4.865 125.975 121.223 -0.188 0.000 2.276 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.194 51 L C 0.292 177.119 176.870 -0.071 0.000 1.099 51 L CA 0.301 55.040 54.840 -0.167 0.000 0.800 51 L CB 0.020 41.935 42.059 -0.240 0.000 0.994 51 L HN 0.469 nan 8.230 nan 0.000 0.475 52 I N -0.878 119.682 120.570 -0.016 0.000 2.608 52 I HA 0.261 4.430 4.170 -0.000 0.000 0.295 52 I C -1.200 174.933 176.117 0.027 0.000 1.049 52 I CA -0.799 60.506 61.300 0.008 0.000 1.063 52 I CB 2.210 40.279 38.000 0.114 0.000 1.248 52 I HN 0.001 nan 8.210 nan 0.000 0.424 53 Y N 2.881 123.161 120.300 -0.033 0.000 2.545 53 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 53 Y C 0.423 176.286 175.900 -0.061 0.000 1.002 53 Y CA -1.593 56.463 58.100 -0.072 0.000 1.039 53 Y CB 1.297 39.708 38.460 -0.083 0.000 1.271 53 Y HN 0.527 nan 8.280 nan 0.000 0.467 54 R N 1.740 122.286 120.500 0.078 0.000 3.878 54 R HA -0.265 4.075 4.340 -0.000 0.000 0.330 54 R C 0.675 176.935 176.300 -0.068 0.000 1.186 54 R CA 1.080 57.150 56.100 -0.049 0.000 0.885 54 R CB -1.809 28.517 30.300 0.042 0.000 1.377 54 R HN 1.870 nan 8.270 nan 0.000 0.523 55 A N -2.498 120.304 122.820 -0.029 0.000 3.608 55 A HA -0.236 4.084 4.320 -0.000 0.000 0.223 55 A C 1.078 178.728 177.584 0.110 0.000 0.836 55 A CA 1.901 53.993 52.037 0.091 0.000 1.868 55 A CB -1.728 17.351 19.000 0.131 0.000 0.811 55 A HN 1.138 nan 8.150 nan 0.000 0.690 56 S N -1.173 114.514 115.700 -0.021 0.000 2.184 56 S HA 0.230 4.700 4.470 -0.000 0.000 0.253 56 S C -0.318 174.191 174.600 -0.152 0.000 0.950 56 S CA 0.936 59.110 58.200 -0.043 0.000 1.541 56 S CB -0.635 62.558 63.200 -0.012 0.000 1.172 56 S HN 0.970 nan 8.310 nan 0.000 0.577 57 N N 1.607 120.094 118.700 -0.354 0.000 2.314 57 N HA 0.596 5.336 4.740 -0.000 0.000 0.294 57 N C -1.636 173.496 175.510 -0.631 0.000 1.029 57 N CA -0.632 52.075 53.050 -0.573 0.000 0.845 57 N CB 2.099 40.011 38.487 -0.958 0.000 1.321 57 N HN 0.196 nan 8.380 nan 0.000 0.481 58 L N 1.779 122.815 121.223 -0.311 0.000 2.260 58 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 58 L C 0.113 176.964 176.870 -0.032 0.000 1.057 58 L CA -0.490 54.267 54.840 -0.139 0.000 0.811 58 L CB 0.383 42.419 42.059 -0.038 0.000 1.184 58 L HN 0.523 nan 8.230 nan 0.000 0.429 59 E N 7.142 127.379 120.200 0.062 0.000 2.558 59 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 59 E C -2.282 174.387 176.600 0.115 0.000 0.968 59 E CA -0.966 55.559 56.400 0.209 0.000 0.939 59 E CB 0.320 30.108 29.700 0.146 0.000 0.921 59 E HN 0.391 nan 8.360 nan 0.000 0.477 60 P HA 0.073 nan 4.420 nan 0.000 0.265 60 P C 0.617 177.948 177.300 0.052 0.000 1.187 60 P CA 1.160 64.303 63.100 0.072 0.000 0.766 60 P CB 0.779 32.516 31.700 0.062 0.000 0.820 61 G N 2.392 111.218 108.800 0.044 0.000 2.336 61 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 61 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 61 G C 0.209 175.136 174.900 0.044 0.000 1.053 61 G CA -0.387 44.735 45.100 0.037 0.000 0.625 61 G HN 0.483 nan 8.290 nan 0.000 0.511 62 I N 3.949 124.546 120.570 0.045 0.000 2.634 62 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 62 I C -1.179 175.009 176.117 0.118 0.000 1.124 62 I CA -1.989 59.345 61.300 0.057 0.000 1.417 62 I CB 0.245 38.240 38.000 -0.007 0.000 1.396 62 I HN 0.116 nan 8.210 nan 0.000 0.571 63 P HA 0.226 nan 4.420 nan 0.000 0.278 63 P C 0.328 177.729 177.300 0.167 0.000 1.258 63 P CA -0.441 62.759 63.100 0.168 0.000 0.811 63 P CB 0.886 32.679 31.700 0.156 0.000 1.063 64 A N 2.973 125.835 122.820 0.069 0.000 1.903 64 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 64 A C 2.157 179.738 177.584 -0.005 0.000 1.191 64 A CA 2.346 54.401 52.037 0.030 0.000 0.638 64 A CB -1.243 17.757 19.000 -0.000 0.000 0.823 64 A HN 0.720 nan 8.150 nan 0.000 0.451 65 R N -1.354 119.094 120.500 -0.086 0.000 2.170 65 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 65 R C -0.226 175.910 176.300 -0.273 0.000 1.145 65 R CA 1.000 56.970 56.100 -0.216 0.000 0.984 65 R CB -0.810 29.297 30.300 -0.322 0.000 0.869 65 R HN 0.398 nan 8.270 nan 0.000 0.455 66 F N 2.434 122.348 119.950 -0.061 0.000 2.472 66 F HA 0.165 4.692 4.527 -0.000 0.000 0.364 66 F C 0.618 176.368 175.800 -0.083 0.000 1.090 66 F CA -0.115 57.836 58.000 -0.082 0.000 1.188 66 F CB 1.206 40.177 39.000 -0.048 0.000 1.105 66 F HN 0.126 nan 8.300 nan 0.000 0.536 67 S N 2.208 117.946 115.700 0.062 0.000 2.564 67 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 67 S C -0.655 173.927 174.600 -0.030 0.000 1.124 67 S CA -0.773 57.433 58.200 0.011 0.000 0.869 67 S CB 1.763 64.954 63.200 -0.014 0.000 1.105 67 S HN 0.845 nan 8.310 nan 0.000 0.472 68 G N 0.447 109.243 108.800 -0.006 0.000 2.453 68 G HA2 0.751 4.711 3.960 -0.000 0.000 0.323 68 G HA3 0.751 4.711 3.960 -0.000 0.000 0.323 68 G C -0.465 174.481 174.900 0.077 0.000 1.198 68 G CA -0.290 44.832 45.100 0.036 0.000 0.959 68 G HN 1.631 nan 8.290 nan 0.000 0.482 69 S N -0.600 115.187 115.700 0.145 0.000 2.790 69 S HA 0.951 5.421 4.470 -0.000 0.000 0.292 69 S C 0.055 174.802 174.600 0.244 0.000 1.197 69 S CA 0.461 58.745 58.200 0.141 0.000 0.851 69 S CB 1.431 64.666 63.200 0.057 0.000 1.217 69 S HN 2.676 nan 8.310 nan 0.000 0.526 70 G N -0.200 108.676 108.800 0.127 0.000 2.434 70 G HA2 0.461 4.421 3.960 -0.000 0.000 0.671 70 G HA3 0.461 4.421 3.960 -0.000 0.000 0.671 70 G C -0.538 174.345 174.900 -0.030 0.000 1.280 70 G CA 0.239 45.327 45.100 -0.020 0.000 0.975 70 G HN 2.629 nan 8.290 nan 0.000 0.510 71 S N -1.636 113.785 115.700 -0.466 0.000 2.674 71 S HA 0.689 5.159 4.470 -0.000 0.000 0.321 71 S C 0.975 175.378 174.600 -0.328 0.000 0.934 71 S CA 0.725 58.846 58.200 -0.131 0.000 0.827 71 S CB 1.009 64.191 63.200 -0.030 0.000 1.041 71 S HN 3.288 nan 8.310 nan 0.000 0.470 72 G N 2.745 111.567 108.800 0.037 0.000 4.933 72 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.285 72 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.285 72 G C 0.711 175.695 174.900 0.141 0.000 1.596 72 G CA 0.964 46.103 45.100 0.065 0.000 1.081 72 G HN 2.389 nan 8.290 nan 0.000 0.710 73 T N -2.865 111.612 114.554 -0.128 0.000 3.262 73 T HA 0.511 4.861 4.350 -0.000 0.000 0.300 73 T C -0.471 174.180 174.700 -0.081 0.000 0.959 73 T CA 0.904 63.034 62.100 0.050 0.000 0.936 73 T CB 1.017 69.912 68.868 0.045 0.000 1.169 73 T HN 0.469 nan 8.240 nan 0.000 0.532 74 D N 0.808 120.856 120.400 -0.586 0.000 2.478 74 D HA 0.454 5.093 4.640 -0.000 0.000 0.240 74 D C -1.569 174.388 176.300 -0.571 0.000 1.364 74 D CA -0.207 53.585 54.000 -0.346 0.000 0.987 74 D CB 1.261 41.946 40.800 -0.191 0.000 1.328 74 D HN 0.217 nan 8.370 nan 0.000 0.584 75 F N 0.239 120.293 119.950 0.172 0.000 2.563 75 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 75 F C 0.686 176.720 175.800 0.390 0.000 1.076 75 F CA -0.747 57.412 58.000 0.264 0.000 0.921 75 F CB 2.523 41.682 39.000 0.265 0.000 1.209 75 F HN -0.123 nan 8.300 nan 0.000 0.462 76 T N 3.434 118.271 114.554 0.471 0.000 2.985 76 T HA 0.369 4.719 4.350 -0.000 0.000 0.315 76 T C -1.623 173.023 174.700 -0.088 0.000 1.001 76 T CA -0.383 61.826 62.100 0.182 0.000 1.016 76 T CB 0.326 69.240 68.868 0.078 0.000 0.993 76 T HN 0.481 nan 8.240 nan 0.000 0.454 77 L N 6.606 127.489 121.223 -0.566 0.000 2.283 77 L HA 0.658 4.998 4.340 -0.000 0.000 0.287 77 L C 0.271 176.862 176.870 -0.466 0.000 1.073 77 L CA 0.223 54.544 54.840 -0.866 0.000 0.822 77 L CB 0.307 41.278 42.059 -1.814 0.000 1.186 77 L HN 0.666 nan 8.230 nan 0.000 0.436 78 T N 3.288 117.670 114.554 -0.286 0.000 2.824 78 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 78 T C -0.259 174.326 174.700 -0.192 0.000 0.993 78 T CA -0.552 61.424 62.100 -0.207 0.000 0.967 78 T CB 0.939 69.723 68.868 -0.139 0.000 0.960 78 T HN 0.435 nan 8.240 nan 0.000 0.441 79 I N 3.911 124.343 120.570 -0.229 0.000 2.359 79 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 79 I C 1.631 177.599 176.117 -0.247 0.000 1.018 79 I CA -0.799 60.314 61.300 -0.312 0.000 1.173 79 I CB 1.691 39.445 38.000 -0.410 0.000 1.326 79 I HN 0.943 nan 8.210 nan 0.000 0.462 80 S N 3.438 119.004 115.700 -0.222 0.000 2.383 80 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 80 S C 0.858 175.375 174.600 -0.139 0.000 1.030 80 S CA 0.995 59.103 58.200 -0.153 0.000 1.002 80 S CB -0.178 62.947 63.200 -0.124 0.000 0.829 80 S HN 0.717 nan 8.310 nan 0.000 0.467 81 S N 0.154 115.753 115.700 -0.168 0.000 2.689 81 S HA 0.584 5.053 4.470 -0.000 0.000 0.274 81 S C -0.621 173.880 174.600 -0.165 0.000 1.176 81 S CA -1.030 57.088 58.200 -0.137 0.000 1.014 81 S CB 0.632 63.771 63.200 -0.101 0.000 1.071 81 S HN 0.347 nan 8.310 nan 0.000 0.478 82 L N 2.879 124.018 121.223 -0.140 0.000 2.473 82 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 82 L C 0.579 177.392 176.870 -0.095 0.000 1.243 82 L CA 0.272 55.035 54.840 -0.129 0.000 0.822 82 L CB 0.279 42.291 42.059 -0.078 0.000 1.101 82 L HN 0.709 nan 8.230 nan 0.000 0.507 83 E N 0.397 120.558 120.200 -0.065 0.000 2.367 83 E HA 0.248 4.598 4.350 -0.000 0.000 0.273 83 E C -2.095 174.507 176.600 0.003 0.000 0.903 83 E CA -1.709 54.669 56.400 -0.036 0.000 0.764 83 E CB 1.450 31.125 29.700 -0.042 0.000 1.252 83 E HN 0.196 nan 8.360 nan 0.000 0.446 84 P HA -0.237 nan 4.420 nan 0.000 0.216 84 P C 1.196 178.531 177.300 0.060 0.000 1.150 84 P CA 1.515 64.642 63.100 0.046 0.000 0.843 84 P CB 0.282 31.993 31.700 0.018 0.000 0.787 85 E N -0.477 119.711 120.200 -0.021 0.000 2.274 85 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 85 E C 0.607 177.112 176.600 -0.159 0.000 0.996 85 E CA 1.135 57.457 56.400 -0.129 0.000 0.840 85 E CB -0.943 28.709 29.700 -0.080 0.000 0.772 85 E HN 0.227 nan 8.360 nan 0.000 0.491 86 D N 1.274 121.675 120.400 0.001 0.000 2.363 86 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 86 D C 0.364 176.791 176.300 0.212 0.000 1.020 86 D CA 0.016 54.097 54.000 0.136 0.000 0.892 86 D CB -0.598 40.279 40.800 0.129 0.000 0.900 86 D HN 0.293 nan 8.370 nan 0.000 0.531 87 F N 1.158 121.184 119.950 0.126 0.000 2.578 87 F HA 0.409 4.935 4.527 -0.000 0.000 0.376 87 F C 0.038 175.901 175.800 0.104 0.000 1.085 87 F CA -1.364 56.708 58.000 0.119 0.000 1.260 87 F CB 0.292 39.324 39.000 0.052 0.000 1.095 87 F HN -0.051 nan 8.300 nan 0.000 0.573 88 A N 3.258 126.300 122.820 0.370 0.000 2.489 88 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 88 A C -1.599 176.000 177.584 0.026 0.000 1.004 88 A CA -0.660 51.416 52.037 0.064 0.000 0.626 88 A CB 0.202 18.979 19.000 -0.372 0.000 1.345 88 A HN 0.948 nan 8.150 nan 0.000 0.447 89 V N 0.720 120.565 119.914 -0.115 0.000 2.546 89 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 89 V C -0.906 174.914 176.094 -0.457 0.000 1.050 89 V CA 0.028 62.207 62.300 -0.200 0.000 0.981 89 V CB 0.637 32.321 31.823 -0.231 0.000 0.990 89 V HN 0.668 nan 8.190 nan 0.000 0.474 90 Y N 3.615 123.772 120.300 -0.238 0.000 2.341 90 Y HA 0.637 5.187 4.550 -0.000 0.000 0.338 90 Y C -0.453 175.401 175.900 -0.077 0.000 0.965 90 Y CA -0.556 57.511 58.100 -0.054 0.000 1.108 90 Y CB 1.592 40.104 38.460 0.086 0.000 1.180 90 Y HN 0.541 nan 8.280 nan 0.000 0.458 91 Y N 1.663 122.263 120.300 0.499 0.000 2.468 91 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 91 Y C 0.199 176.386 175.900 0.478 0.000 1.021 91 Y CA -1.352 57.012 58.100 0.440 0.000 1.079 91 Y CB 1.282 39.931 38.460 0.315 0.000 1.226 91 Y HN 0.685 nan 8.280 nan 0.000 0.460 92 c N 1.280 120.041 118.600 0.269 0.000 2.351 92 c HA 0.779 5.349 4.570 -0.000 0.000 0.359 92 c C -0.583 173.467 174.090 -0.065 0.000 1.193 92 c CA -0.679 55.403 56.329 -0.412 0.000 2.270 92 c CB 1.360 43.166 42.510 -1.174 0.000 2.369 92 c HN 0.847 nan 8.230 nan 0.000 0.553 93 Q N 1.571 121.222 119.800 -0.248 0.000 2.268 93 Q HA 0.372 4.712 4.340 -0.000 0.000 0.266 93 Q C -1.556 174.247 176.000 -0.328 0.000 1.006 93 Q CA 0.023 55.640 55.803 -0.310 0.000 0.824 93 Q CB 2.231 30.779 28.738 -0.316 0.000 1.306 93 Q HN 1.005 nan 8.270 nan 0.000 0.424 94 Q N 1.425 121.051 119.800 -0.289 0.000 2.243 94 Q HA 0.651 4.991 4.340 -0.000 0.000 0.252 94 Q C 0.402 176.321 176.000 -0.136 0.000 0.909 94 Q CA -0.028 55.661 55.803 -0.190 0.000 0.922 94 Q CB 1.443 30.110 28.738 -0.117 0.000 1.215 94 Q HN 0.695 nan 8.270 nan 0.000 0.427 95 G N 2.028 110.770 108.800 -0.096 0.000 2.921 95 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.213 95 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.213 95 G C 1.026 175.869 174.900 -0.094 0.000 1.143 95 G CA 0.105 45.064 45.100 -0.234 0.000 0.764 95 G HN 0.667 nan 8.290 nan 0.000 0.542 96 N N 1.495 120.193 118.700 -0.003 0.000 2.049 96 N HA -0.127 4.613 4.740 -0.000 0.000 0.198 96 N C 0.971 176.471 175.510 -0.017 0.000 1.030 96 N CA 1.796 54.820 53.050 -0.042 0.000 0.870 96 N CB 0.028 38.593 38.487 0.130 0.000 1.045 96 N HN 0.691 nan 8.380 nan 0.000 0.434 97 E N -2.300 117.955 120.200 0.090 0.000 2.433 97 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 97 E C -1.223 175.357 176.600 -0.032 0.000 0.976 97 E CA -1.006 55.428 56.400 0.055 0.000 0.793 97 E CB 1.435 31.135 29.700 -0.000 0.000 1.311 97 E HN -0.195 nan 8.360 nan 0.000 0.460 98 V N 1.975 121.723 119.914 -0.277 0.000 2.686 98 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 98 V C -1.981 173.944 176.094 -0.283 0.000 1.055 98 V CA -1.119 60.840 62.300 -0.568 0.000 1.050 98 V CB 0.700 32.174 31.823 -0.582 0.000 0.984 98 V HN 0.667 nan 8.190 nan 0.000 0.482 99 P HA 0.354 nan 4.420 nan 0.000 0.286 99 P C -0.781 176.389 177.300 -0.217 0.000 1.269 99 P CA -0.544 62.361 63.100 -0.326 0.000 0.787 99 P CB 0.243 31.844 31.700 -0.164 0.000 0.920 100 F N 1.509 121.396 119.950 -0.106 0.000 2.608 100 F HA 0.229 4.756 4.527 -0.000 0.000 0.380 100 F C 1.460 177.130 175.800 -0.216 0.000 1.083 100 F CA 0.215 58.109 58.000 -0.177 0.000 1.266 100 F CB -0.588 38.296 39.000 -0.193 0.000 1.076 100 F HN 0.232 nan 8.300 nan 0.000 0.574 101 T N 0.356 114.848 114.554 -0.103 0.000 2.901 101 T HA 0.785 5.135 4.350 -0.000 0.000 0.293 101 T C -0.961 173.521 174.700 -0.364 0.000 1.084 101 T CA -0.916 61.098 62.100 -0.144 0.000 1.008 101 T CB 1.728 70.581 68.868 -0.024 0.000 1.170 101 T HN 0.181 nan 8.240 nan 0.000 0.509 102 F N -0.102 119.853 119.950 0.008 0.000 2.538 102 F HA 0.686 5.213 4.527 -0.000 0.000 0.325 102 F C 1.246 177.085 175.800 0.065 0.000 1.066 102 F CA -0.737 57.272 58.000 0.014 0.000 0.946 102 F CB 1.644 40.614 39.000 -0.051 0.000 1.199 102 F HN 0.988 nan 8.300 nan 0.000 0.473 103 G N 0.415 109.403 108.800 0.314 0.000 2.631 103 G HA2 0.180 4.140 3.960 -0.000 0.000 0.271 103 G HA3 0.180 4.140 3.960 -0.000 0.000 0.271 103 G C 0.302 175.413 174.900 0.352 0.000 1.302 103 G CA -0.394 44.873 45.100 0.277 0.000 1.002 103 G HN 0.676 nan 8.290 nan 0.000 0.519 104 Q N -0.068 119.900 119.800 0.280 0.000 2.320 104 Q HA 0.307 4.647 4.340 -0.000 0.000 0.201 104 Q C 0.750 176.915 176.000 0.276 0.000 0.910 104 Q CA 0.718 56.678 55.803 0.261 0.000 0.946 104 Q CB -0.338 28.503 28.738 0.172 0.000 1.062 104 Q HN 1.721 nan 8.270 nan 0.000 0.503 105 G N 0.516 109.480 108.800 0.273 0.000 2.758 105 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 105 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 105 G C -0.838 174.078 174.900 0.026 0.000 1.389 105 G CA -0.201 44.849 45.100 -0.082 0.000 0.845 105 G HN 0.234 nan 8.290 nan 0.000 0.572 106 T N 1.787 116.344 114.554 0.006 0.000 3.008 106 T HA 0.400 4.750 4.350 -0.000 0.000 0.328 106 T C 0.150 174.924 174.700 0.123 0.000 1.020 106 T CA -0.703 61.457 62.100 0.100 0.000 1.043 106 T CB 1.008 69.966 68.868 0.151 0.000 1.010 106 T HN 0.665 nan 8.240 nan 0.000 0.466 107 K N 2.388 122.846 120.400 0.097 0.000 2.402 107 K HA 0.274 4.594 4.320 -0.000 0.000 0.285 107 K C -0.147 176.556 176.600 0.170 0.000 1.054 107 K CA -0.181 56.181 56.287 0.125 0.000 1.001 107 K CB 0.428 32.986 32.500 0.097 0.000 0.946 107 K HN 0.309 nan 8.250 nan 0.000 0.473 108 V N 4.531 124.598 119.914 0.254 0.000 2.353 108 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 108 V C 0.487 176.730 176.094 0.247 0.000 1.049 108 V CA -0.294 62.159 62.300 0.256 0.000 0.896 108 V CB 0.708 32.751 31.823 0.367 0.000 1.025 108 V HN 0.720 nan 8.190 nan 0.000 0.475 109 E N 4.556 124.866 120.200 0.183 0.000 2.283 109 E HA 0.467 4.816 4.350 -0.000 0.000 0.267 109 E C -1.046 175.647 176.600 0.154 0.000 1.045 109 E CA -0.696 55.808 56.400 0.174 0.000 0.884 109 E CB 1.306 31.121 29.700 0.192 0.000 1.106 109 E HN 0.418 nan 8.360 nan 0.000 0.408 110 I N 2.172 122.810 120.570 0.112 0.000 2.693 110 I HA 0.347 4.517 4.170 -0.000 0.000 0.303 110 I C -0.051 176.044 176.117 -0.036 0.000 1.025 110 I CA -0.667 60.658 61.300 0.041 0.000 1.086 110 I CB 1.565 39.575 38.000 0.017 0.000 1.268 110 I HN 0.438 nan 8.210 nan 0.000 0.440 111 K N 4.315 124.677 120.400 -0.063 0.000 2.182 111 K HA 0.614 4.934 4.320 -0.000 0.000 0.262 111 K C -0.466 175.987 176.600 -0.245 0.000 0.957 111 K CA -0.623 55.601 56.287 -0.106 0.000 0.842 111 K CB 2.374 34.900 32.500 0.044 0.000 1.099 111 K HN 0.656 nan 8.250 nan 0.000 0.438 112 R N -0.390 119.860 120.500 -0.417 0.000 2.922 112 R HA 0.448 4.788 4.340 -0.000 0.000 0.256 112 R C -0.652 175.611 176.300 -0.062 0.000 1.138 112 R CA -0.941 55.000 56.100 -0.264 0.000 0.995 112 R CB 0.223 30.304 30.300 -0.364 0.000 1.226 112 R HN 0.502 nan 8.270 nan 0.000 0.481 113 T N -0.335 114.210 114.554 -0.016 0.000 2.855 113 T HA 0.140 4.490 4.350 -0.000 0.000 0.322 113 T C 0.809 175.593 174.700 0.139 0.000 1.088 113 T CA -0.734 61.399 62.100 0.055 0.000 1.104 113 T CB 0.419 69.309 68.868 0.037 0.000 0.996 113 T HN 0.310 nan 8.240 nan 0.000 0.549 114 V N 1.322 121.334 119.914 0.164 0.000 2.763 114 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 114 V C 0.706 176.941 176.094 0.235 0.000 1.059 114 V CA -0.298 62.140 62.300 0.229 0.000 1.138 114 V CB 0.007 31.904 31.823 0.123 0.000 0.940 114 V HN 1.208 nan 8.190 nan 0.000 0.489 115 A N 4.132 127.163 122.820 0.353 0.000 2.335 115 A HA 0.805 5.125 4.320 -0.000 0.000 0.304 115 A C 0.076 177.884 177.584 0.373 0.000 1.118 115 A CA -0.321 51.900 52.037 0.305 0.000 0.757 115 A CB 1.105 20.265 19.000 0.267 0.000 1.188 115 A HN 1.334 nan 8.150 nan 0.000 0.460 116 A N 4.948 127.923 122.820 0.258 0.000 2.409 116 A HA 0.639 4.959 4.320 -0.000 0.000 0.267 116 A C -2.153 175.525 177.584 0.157 0.000 1.127 116 A CA -1.295 50.875 52.037 0.222 0.000 0.795 116 A CB -0.394 18.687 19.000 0.135 0.000 1.061 116 A HN 0.615 nan 8.150 nan 0.000 0.502 117 P HA 0.111 nan 4.420 nan 0.000 0.268 117 P C -0.441 176.863 177.300 0.006 0.000 1.205 117 P CA 0.086 63.190 63.100 0.006 0.000 0.771 117 P CB 0.703 32.193 31.700 -0.349 0.000 0.858 118 S N 1.359 117.108 115.700 0.081 0.000 2.499 118 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 118 S C 0.201 174.737 174.600 -0.106 0.000 1.219 118 S CA -0.706 57.488 58.200 -0.010 0.000 1.062 118 S CB 0.792 64.091 63.200 0.166 0.000 0.978 118 S HN 0.243 nan 8.310 nan 0.000 0.489 119 V N 3.862 123.513 119.914 -0.437 0.000 2.459 119 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 119 V C -0.902 174.783 176.094 -0.682 0.000 1.029 119 V CA -0.562 61.520 62.300 -0.363 0.000 0.874 119 V CB 0.559 32.216 31.823 -0.277 0.000 0.985 119 V HN 0.798 nan 8.190 nan 0.000 0.438 120 F N 4.397 124.292 119.950 -0.092 0.000 2.565 120 F HA 0.692 5.219 4.527 -0.000 0.000 0.313 120 F C -0.417 175.227 175.800 -0.260 0.000 1.091 120 F CA -0.744 57.132 58.000 -0.207 0.000 0.915 120 F CB 2.125 41.010 39.000 -0.192 0.000 1.208 120 F HN 0.333 nan 8.300 nan 0.000 0.453 121 I N 3.359 123.812 120.570 -0.195 0.000 2.410 121 I HA 0.521 4.691 4.170 -0.000 0.000 0.286 121 I C -1.724 174.300 176.117 -0.154 0.000 1.009 121 I CA -0.655 60.636 61.300 -0.016 0.000 1.111 121 I CB 0.456 38.558 38.000 0.170 0.000 1.262 121 I HN 0.362 nan 8.210 nan 0.000 0.443 122 F N 8.611 128.766 119.950 0.342 0.000 2.444 122 F HA 0.639 5.166 4.527 -0.000 0.000 0.342 122 F C -2.126 173.775 175.800 0.169 0.000 1.121 122 F CA -1.987 56.129 58.000 0.193 0.000 0.997 122 F CB 1.226 40.301 39.000 0.125 0.000 1.130 122 F HN 0.332 nan 8.300 nan 0.000 0.454 123 P HA 0.270 nan 4.420 nan 0.000 0.276 123 P C -2.640 174.604 177.300 -0.093 0.000 1.252 123 P CA -1.670 61.298 63.100 -0.221 0.000 0.802 123 P CB 0.046 31.328 31.700 -0.697 0.000 1.035 124 P HA 0.044 nan 4.420 nan 0.000 0.268 124 P C 0.029 177.233 177.300 -0.159 0.000 1.204 124 P CA 0.117 63.077 63.100 -0.233 0.000 0.768 124 P CB 0.029 31.435 31.700 -0.491 0.000 0.842 125 S N 1.521 117.152 115.700 -0.116 0.000 2.573 125 S HA 0.036 4.506 4.470 -0.000 0.000 0.277 125 S C 0.809 175.360 174.600 -0.083 0.000 1.346 125 S CA -0.126 58.023 58.200 -0.084 0.000 1.034 125 S CB 0.460 63.618 63.200 -0.070 0.000 0.879 125 S HN 0.323 nan 8.310 nan 0.000 0.528 126 D N 1.655 122.021 120.400 -0.056 0.000 2.097 126 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 126 D C 1.904 178.180 176.300 -0.041 0.000 0.984 126 D CA 1.709 55.685 54.000 -0.040 0.000 0.826 126 D CB -0.465 40.321 40.800 -0.023 0.000 0.973 126 D HN 0.811 nan 8.370 nan 0.000 0.460 127 E N 0.765 120.941 120.200 -0.040 0.000 2.070 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 127 E C 2.000 178.573 176.600 -0.045 0.000 1.004 127 E CA 1.099 57.477 56.400 -0.037 0.000 0.805 127 E CB -0.252 29.427 29.700 -0.034 0.000 0.744 127 E HN 0.332 nan 8.360 nan 0.000 0.451 128 Q N 0.435 120.198 119.800 -0.062 0.000 2.096 128 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 128 Q C 2.228 178.182 176.000 -0.077 0.000 0.982 128 Q CA 1.254 57.013 55.803 -0.073 0.000 0.850 128 Q CB -0.144 28.537 28.738 -0.095 0.000 0.901 128 Q HN 0.334 nan 8.270 nan 0.000 0.422 129 L N 0.612 121.782 121.223 -0.089 0.000 1.971 129 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 129 L C 2.462 179.311 176.870 -0.035 0.000 1.072 129 L CA 1.717 56.512 54.840 -0.075 0.000 0.758 129 L CB -0.381 41.645 42.059 -0.055 0.000 0.889 129 L HN 0.179 nan 8.230 nan 0.000 0.433 130 K N -0.378 120.006 120.400 -0.025 0.000 2.366 130 K HA -0.207 4.113 4.320 -0.000 0.000 0.202 130 K C 2.192 178.783 176.600 -0.016 0.000 1.045 130 K CA 1.541 57.820 56.287 -0.014 0.000 0.934 130 K CB -0.232 32.260 32.500 -0.013 0.000 0.746 130 K HN 0.486 nan 8.250 nan 0.000 0.470 131 S N -1.253 114.432 115.700 -0.025 0.000 2.388 131 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 131 S C 1.605 176.194 174.600 -0.018 0.000 1.034 131 S CA 1.019 59.206 58.200 -0.022 0.000 0.963 131 S CB 0.494 63.677 63.200 -0.028 0.000 0.827 131 S HN 0.392 nan 8.310 nan 0.000 0.481 132 G N 0.179 108.966 108.800 -0.022 0.000 3.259 132 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 132 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 132 G C 0.224 175.113 174.900 -0.018 0.000 0.993 132 G CA 0.143 45.235 45.100 -0.013 0.000 0.836 132 G HN 1.060 nan 8.290 nan 0.000 0.514 133 T N -1.219 113.311 114.554 -0.039 0.000 2.940 133 T HA 0.859 5.209 4.350 -0.000 0.000 0.288 133 T C -0.323 174.310 174.700 -0.112 0.000 1.045 133 T CA 0.019 62.087 62.100 -0.054 0.000 1.018 133 T CB 2.471 71.310 68.868 -0.048 0.000 1.151 133 T HN 1.586 nan 8.240 nan 0.000 0.529 134 A N 0.926 123.653 122.820 -0.155 0.000 2.353 134 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 134 A C -0.278 177.154 177.584 -0.254 0.000 1.089 134 A CA -0.793 51.061 52.037 -0.305 0.000 0.736 134 A CB 1.452 20.100 19.000 -0.586 0.000 1.195 134 A HN 0.712 nan 8.150 nan 0.000 0.447 135 S N 1.402 116.968 115.700 -0.223 0.000 2.448 135 S HA 0.484 4.954 4.470 -0.000 0.000 0.320 135 S C -0.265 174.257 174.600 -0.130 0.000 1.071 135 S CA -0.375 57.734 58.200 -0.151 0.000 1.113 135 S CB 0.848 63.995 63.200 -0.088 0.000 0.972 135 S HN 0.599 nan 8.310 nan 0.000 0.465 136 V N 4.672 124.497 119.914 -0.149 0.000 2.407 136 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 136 V C -0.081 176.099 176.094 0.144 0.000 1.037 136 V CA -0.661 61.623 62.300 -0.026 0.000 0.900 136 V CB 1.382 33.112 31.823 -0.156 0.000 0.983 136 V HN 0.596 nan 8.190 nan 0.000 0.459 137 V N 3.845 123.982 119.914 0.372 0.000 2.459 137 V HA 0.423 4.542 4.120 -0.000 0.000 0.295 137 V C -0.133 176.333 176.094 0.620 0.000 1.029 137 V CA -0.510 62.072 62.300 0.470 0.000 0.874 137 V CB 1.689 33.725 31.823 0.356 0.000 0.985 137 V HN 1.013 nan 8.190 nan 0.000 0.438 138 c N 7.637 126.569 118.600 0.552 0.000 2.301 138 c HA 0.807 5.377 4.570 -0.000 0.000 0.323 138 c C -0.580 173.647 174.090 0.228 0.000 1.265 138 c CA -0.603 55.890 56.329 0.274 0.000 1.503 138 c CB 0.086 42.506 42.510 -0.150 0.000 2.195 138 c HN 0.891 nan 8.230 nan 0.000 0.477 139 L N 7.127 128.518 121.223 0.281 0.000 2.305 139 L HA 0.752 5.092 4.340 -0.000 0.000 0.284 139 L C -1.222 175.801 176.870 0.254 0.000 1.013 139 L CA -0.131 54.880 54.840 0.285 0.000 0.819 139 L CB 1.183 43.468 42.059 0.377 0.000 1.227 139 L HN 0.544 nan 8.230 nan 0.000 0.417 140 L N 4.912 126.232 121.223 0.163 0.000 2.283 140 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 140 L C -0.011 177.050 176.870 0.319 0.000 1.073 140 L CA 0.270 55.180 54.840 0.116 0.000 0.822 140 L CB 0.357 42.295 42.059 -0.201 0.000 1.186 140 L HN 0.668 nan 8.230 nan 0.000 0.436 141 N N 4.193 123.107 118.700 0.356 0.000 2.439 141 N HA 0.262 5.002 4.740 -0.000 0.000 0.249 141 N C -0.824 174.886 175.510 0.332 0.000 1.003 141 N CA -0.072 53.188 53.050 0.350 0.000 0.942 141 N CB 0.187 38.915 38.487 0.401 0.000 1.115 141 N HN 0.390 nan 8.380 nan 0.000 0.505 142 N N 2.277 121.153 118.700 0.293 0.000 2.590 142 N HA -0.197 4.543 4.740 -0.000 0.000 0.273 142 N C -1.437 174.235 175.510 0.270 0.000 1.210 142 N CA 0.849 54.014 53.050 0.192 0.000 0.676 142 N CB -1.360 37.213 38.487 0.143 0.000 0.881 142 N HN 0.550 nan 8.380 nan 0.000 0.550 143 F N -0.566 119.452 119.950 0.113 0.000 2.692 143 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 143 F C -0.881 175.106 175.800 0.311 0.000 1.123 143 F CA -1.142 56.934 58.000 0.127 0.000 0.961 143 F CB 1.561 40.505 39.000 -0.093 0.000 1.383 143 F HN 0.092 nan 8.300 nan 0.000 0.483 144 Y N 0.822 121.365 120.300 0.406 0.000 2.661 144 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 144 Y C -3.015 173.170 175.900 0.475 0.000 1.186 144 Y CA -1.625 56.696 58.100 0.369 0.000 1.137 144 Y CB 1.945 40.483 38.460 0.130 0.000 1.354 144 Y HN 0.534 nan 8.280 nan 0.000 0.469 145 P HA 0.174 nan 4.420 nan 0.000 0.329 145 P C 0.118 177.323 177.300 -0.160 0.000 1.319 145 P CA 0.172 62.403 63.100 -1.448 0.000 0.742 145 P CB 0.920 31.901 31.700 -1.198 0.000 1.564 146 R N -0.486 119.839 120.500 -0.291 0.000 2.093 146 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 146 R C 0.518 176.865 176.300 0.079 0.000 1.101 146 R CA 0.498 56.415 56.100 -0.305 0.000 0.979 146 R CB -0.582 29.236 30.300 -0.803 0.000 0.877 146 R HN 0.389 nan 8.270 nan 0.000 0.441 147 E N 1.133 121.338 120.200 0.008 0.000 2.606 147 E HA 0.079 4.429 4.350 -0.000 0.000 0.248 147 E C -1.663 175.009 176.600 0.120 0.000 1.005 147 E CA 0.502 56.920 56.400 0.030 0.000 0.946 147 E CB 0.538 30.225 29.700 -0.022 0.000 0.928 147 E HN 0.336 nan 8.360 nan 0.000 0.494 148 A N 4.698 127.538 122.820 0.034 0.000 2.565 148 A HA 0.392 4.712 4.320 -0.000 0.000 0.298 148 A C -1.176 176.364 177.584 -0.073 0.000 1.062 148 A CA -0.820 51.206 52.037 -0.018 0.000 0.723 148 A CB 0.900 19.779 19.000 -0.201 0.000 1.282 148 A HN 0.559 nan 8.150 nan 0.000 0.400 149 K N 1.646 122.002 120.400 -0.073 0.000 2.227 149 K HA 0.573 4.893 4.320 -0.000 0.000 0.280 149 K C -1.259 175.262 176.600 -0.131 0.000 1.041 149 K CA -0.300 55.938 56.287 -0.082 0.000 0.905 149 K CB 1.330 33.794 32.500 -0.061 0.000 1.068 149 K HN 0.669 nan 8.250 nan 0.000 0.470 150 V N 6.085 125.913 119.914 -0.144 0.000 2.350 150 V HA 0.233 4.353 4.120 -0.000 0.000 0.285 150 V C -1.063 174.891 176.094 -0.232 0.000 1.014 150 V CA -0.464 61.699 62.300 -0.228 0.000 0.831 150 V CB 1.482 33.140 31.823 -0.276 0.000 1.000 150 V HN 0.852 nan 8.190 nan 0.000 0.433 151 Q N 5.291 124.946 119.800 -0.242 0.000 2.256 151 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 151 Q C -1.414 174.451 176.000 -0.225 0.000 0.936 151 Q CA -0.336 55.374 55.803 -0.155 0.000 0.903 151 Q CB 2.456 31.143 28.738 -0.086 0.000 1.263 151 Q HN 0.752 nan 8.270 nan 0.000 0.440 152 W N 2.382 123.665 121.300 -0.028 0.000 2.349 152 W HA 0.351 5.011 4.660 -0.000 0.000 0.309 152 W C 0.011 176.491 176.519 -0.064 0.000 1.083 152 W CA -0.477 56.851 57.345 -0.028 0.000 1.224 152 W CB 1.207 30.670 29.460 0.006 0.000 1.256 152 W HN 0.226 nan 8.180 nan 0.000 0.461 153 K N 2.849 123.356 120.400 0.179 0.000 2.426 153 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 153 K C -1.320 175.234 176.600 -0.077 0.000 0.936 153 K CA -0.990 55.307 56.287 0.016 0.000 0.801 153 K CB 2.518 34.997 32.500 -0.035 0.000 1.139 153 K HN 0.120 nan 8.250 nan 0.000 0.424 154 V N 3.409 123.193 119.914 -0.217 0.000 2.398 154 V HA 0.126 4.246 4.120 -0.000 0.000 0.282 154 V C -0.892 174.948 176.094 -0.424 0.000 1.014 154 V CA -0.817 61.193 62.300 -0.484 0.000 0.838 154 V CB 1.090 32.510 31.823 -0.671 0.000 1.018 154 V HN 0.890 nan 8.190 nan 0.000 0.432 155 D N 3.956 124.173 120.400 -0.306 0.000 2.716 155 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 155 D C 0.669 176.889 176.300 -0.134 0.000 1.125 155 D CA 1.136 55.033 54.000 -0.171 0.000 0.681 155 D CB -1.147 39.587 40.800 -0.110 0.000 1.070 155 D HN 1.098 nan 8.370 nan 0.000 0.432 156 N N -1.977 116.648 118.700 -0.125 0.000 2.782 156 N HA -0.156 4.584 4.740 -0.000 0.000 0.274 156 N C -0.369 175.092 175.510 -0.082 0.000 0.962 156 N CA 1.274 54.269 53.050 -0.092 0.000 0.848 156 N CB -1.051 37.395 38.487 -0.068 0.000 0.923 156 N HN 0.654 nan 8.380 nan 0.000 0.575 157 A N 0.036 122.792 122.820 -0.106 0.000 2.337 157 A HA 0.683 5.003 4.320 -0.000 0.000 0.329 157 A C -0.060 177.484 177.584 -0.066 0.000 1.146 157 A CA -0.915 51.071 52.037 -0.084 0.000 0.800 157 A CB 1.108 20.046 19.000 -0.103 0.000 1.220 157 A HN 0.431 nan 8.150 nan 0.000 0.472 158 L N 1.497 122.700 121.223 -0.034 0.000 2.331 158 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 158 L C -0.252 176.620 176.870 0.004 0.000 1.106 158 L CA -0.260 54.578 54.840 -0.003 0.000 0.824 158 L CB 1.157 43.217 42.059 0.001 0.000 1.142 158 L HN 0.821 nan 8.230 nan 0.000 0.443 159 Q N 2.400 122.224 119.800 0.040 0.000 2.325 159 Q HA 0.347 4.687 4.340 -0.000 0.000 0.262 159 Q C -1.013 175.028 176.000 0.068 0.000 0.968 159 Q CA -0.296 55.530 55.803 0.039 0.000 0.877 159 Q CB 1.892 30.646 28.738 0.028 0.000 1.253 159 Q HN 0.589 nan 8.270 nan 0.000 0.448 160 S N 0.840 116.566 115.700 0.044 0.000 2.707 160 S HA 0.821 5.291 4.470 -0.000 0.000 0.303 160 S C 0.482 175.104 174.600 0.036 0.000 1.132 160 S CA -0.108 58.121 58.200 0.049 0.000 1.046 160 S CB 1.519 64.742 63.200 0.038 0.000 1.004 160 S HN 0.855 nan 8.310 nan 0.000 0.483 161 G N 3.189 112.013 108.800 0.041 0.000 2.813 161 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.194 161 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.194 161 G C 0.343 175.258 174.900 0.026 0.000 1.010 161 G CA 0.073 45.192 45.100 0.030 0.000 0.771 161 G HN 0.881 nan 8.290 nan 0.000 0.485 162 N N 0.977 119.691 118.700 0.023 0.000 2.177 162 N HA 0.259 4.999 4.740 -0.000 0.000 0.218 162 N C 0.699 176.199 175.510 -0.017 0.000 1.182 162 N CA 0.774 53.822 53.050 -0.003 0.000 0.882 162 N CB 0.204 38.678 38.487 -0.021 0.000 1.052 162 N HN 0.585 nan 8.380 nan 0.000 0.519 163 S N -0.658 115.067 115.700 0.041 0.000 2.745 163 S HA 0.630 5.100 4.470 -0.000 0.000 0.292 163 S C -0.384 174.275 174.600 0.097 0.000 1.133 163 S CA -0.659 57.597 58.200 0.093 0.000 0.998 163 S CB 1.797 65.170 63.200 0.288 0.000 1.087 163 S HN 0.189 nan 8.310 nan 0.000 0.551 164 Q N -0.498 119.378 119.800 0.126 0.000 2.426 164 Q HA 0.388 4.728 4.340 -0.000 0.000 0.278 164 Q C -1.730 174.340 176.000 0.117 0.000 1.007 164 Q CA -0.399 55.464 55.803 0.098 0.000 0.850 164 Q CB 2.574 31.352 28.738 0.066 0.000 1.427 164 Q HN 0.800 nan 8.270 nan 0.000 0.391 165 E N 0.302 120.556 120.200 0.090 0.000 2.235 165 E HA 0.725 5.075 4.350 -0.000 0.000 0.265 165 E C -1.250 175.392 176.600 0.069 0.000 0.940 165 E CA -0.642 55.810 56.400 0.087 0.000 0.819 165 E CB 2.349 32.090 29.700 0.069 0.000 1.206 165 E HN 0.257 nan 8.360 nan 0.000 0.409 166 S N 0.423 116.168 115.700 0.075 0.000 2.541 166 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 166 S C -1.583 173.062 174.600 0.073 0.000 1.133 166 S CA -0.610 57.629 58.200 0.065 0.000 0.876 166 S CB 1.485 64.725 63.200 0.066 0.000 1.105 166 S HN 0.241 nan 8.310 nan 0.000 0.470 167 V N 2.542 122.492 119.914 0.059 0.000 2.888 167 V HA 0.553 4.672 4.120 -0.000 0.000 0.309 167 V C 0.319 176.457 176.094 0.073 0.000 1.114 167 V CA -1.009 61.332 62.300 0.068 0.000 0.940 167 V CB 1.895 33.724 31.823 0.009 0.000 1.021 167 V HN 1.006 nan 8.190 nan 0.000 0.426 168 T N 0.584 115.195 114.554 0.095 0.000 2.766 168 T HA 0.510 4.860 4.350 -0.000 0.000 0.295 168 T C -0.077 174.679 174.700 0.093 0.000 1.024 168 T CA -0.431 61.716 62.100 0.078 0.000 1.018 168 T CB 1.106 70.008 68.868 0.056 0.000 1.002 168 T HN 0.667 nan 8.240 nan 0.000 0.532 169 E N -0.002 120.210 120.200 0.020 0.000 2.314 169 E HA 0.234 4.584 4.350 -0.000 0.000 0.262 169 E C -0.094 176.341 176.600 -0.275 0.000 1.093 169 E CA -0.498 55.821 56.400 -0.135 0.000 0.908 169 E CB 0.630 30.258 29.700 -0.119 0.000 1.091 169 E HN 0.557 nan 8.360 nan 0.000 0.425 170 Q N 0.696 120.083 119.800 -0.687 0.000 2.274 170 Q HA 0.159 4.499 4.340 -0.000 0.000 0.280 170 Q C -0.569 175.326 176.000 -0.175 0.000 1.047 170 Q CA 0.480 55.925 55.803 -0.597 0.000 0.907 170 Q CB 0.339 28.637 28.738 -0.733 0.000 1.171 170 Q HN 0.691 nan 8.270 nan 0.000 0.381 171 D N 1.500 121.809 120.400 -0.151 0.000 2.483 171 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 171 D C 0.439 176.733 176.300 -0.010 0.000 1.173 171 D CA -0.283 53.696 54.000 -0.036 0.000 0.964 171 D CB 0.370 41.144 40.800 -0.044 0.000 1.046 171 D HN 0.476 nan 8.370 nan 0.000 0.517 172 S N -0.597 115.135 115.700 0.053 0.000 3.149 172 S HA 0.415 4.885 4.470 -0.000 0.000 0.228 172 S C 1.534 176.146 174.600 0.019 0.000 1.393 172 S CA 0.408 58.641 58.200 0.055 0.000 1.224 172 S CB 0.508 63.796 63.200 0.148 0.000 1.112 172 S HN 0.665 nan 8.310 nan 0.000 0.502 173 K N 1.311 121.711 120.400 -0.000 0.000 2.121 173 K HA 0.195 4.515 4.320 -0.000 0.000 0.203 173 K C 0.182 176.766 176.600 -0.027 0.000 1.041 173 K CA 1.143 57.424 56.287 -0.010 0.000 0.969 173 K CB -0.949 nan 32.500 nan 0.000 0.799 173 K HN 0.760 nan 8.250 nan 0.000 0.456 174 D N -0.288 120.088 120.400 -0.040 0.000 2.175 174 D HA 0.334 4.974 4.640 -0.000 0.000 0.248 174 D C -0.030 176.198 176.300 -0.120 0.000 1.047 174 D CA -0.449 53.507 54.000 -0.073 0.000 0.883 174 D CB 2.082 42.844 40.800 -0.063 0.000 1.180 174 D HN 0.045 nan 8.370 nan 0.000 0.438 175 S N 0.291 115.882 115.700 -0.181 0.000 2.803 175 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 175 S C 0.781 175.122 174.600 -0.433 0.000 0.962 175 S CA -0.025 58.008 58.200 -0.278 0.000 0.968 175 S CB -0.545 62.470 63.200 -0.307 0.000 0.786 175 S HN 0.613 nan 8.310 nan 0.000 0.527 176 T N 0.989 115.361 114.554 -0.304 0.000 2.926 176 T HA 0.270 4.619 4.350 -0.000 0.000 0.307 176 T C -0.328 174.141 174.700 -0.384 0.000 1.059 176 T CA -0.038 61.903 62.100 -0.265 0.000 1.122 176 T CB 0.168 68.971 68.868 -0.107 0.000 0.972 176 T HN 0.240 nan 8.240 nan 0.000 0.545 177 Y N 1.548 121.632 120.300 -0.361 0.000 2.488 177 Y HA 0.551 5.101 4.550 -0.000 0.000 0.325 177 Y C 0.868 176.440 175.900 -0.547 0.000 1.204 177 Y CA -0.658 57.121 58.100 -0.536 0.000 1.229 177 Y CB 2.085 40.029 38.460 -0.860 0.000 1.274 177 Y HN 0.570 nan 8.280 nan 0.000 0.493 178 S N 1.721 117.400 115.700 -0.036 0.000 2.540 178 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 178 S C -1.708 173.058 174.600 0.277 0.000 1.123 178 S CA -0.698 57.617 58.200 0.192 0.000 0.907 178 S CB 1.462 64.757 63.200 0.158 0.000 1.081 178 S HN 0.541 nan 8.310 nan 0.000 0.476 179 L N 2.792 124.267 121.223 0.419 0.000 2.341 179 L HA 0.867 5.207 4.340 -0.000 0.000 0.267 179 L C -0.803 176.178 176.870 0.186 0.000 1.009 179 L CA -0.307 54.691 54.840 0.264 0.000 0.819 179 L CB 2.004 44.225 42.059 0.269 0.000 1.323 179 L HN 0.733 nan 8.230 nan 0.000 0.425 180 S N 1.382 117.171 115.700 0.147 0.000 2.605 180 S HA 0.516 4.986 4.470 -0.000 0.000 0.308 180 S C -0.730 173.965 174.600 0.160 0.000 1.113 180 S CA -0.603 57.691 58.200 0.157 0.000 1.049 180 S CB 1.611 64.899 63.200 0.147 0.000 1.001 180 S HN 0.583 nan 8.310 nan 0.000 0.480 181 S N 2.284 118.102 115.700 0.197 0.000 2.422 181 S HA 0.597 5.066 4.470 -0.000 0.000 0.308 181 S C -0.393 174.476 174.600 0.448 0.000 1.097 181 S CA -0.365 58.003 58.200 0.280 0.000 1.099 181 S CB 0.671 63.996 63.200 0.208 0.000 0.976 181 S HN 0.891 nan 8.310 nan 0.000 0.471 182 T N 5.842 120.590 114.554 0.323 0.000 2.809 182 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 182 T C -0.745 173.993 174.700 0.062 0.000 1.015 182 T CA -0.666 61.568 62.100 0.223 0.000 0.954 182 T CB 0.362 69.307 68.868 0.128 0.000 0.950 182 T HN 0.573 nan 8.240 nan 0.000 0.450 183 L N 6.385 127.497 121.223 -0.185 0.000 2.276 183 L HA 0.757 5.096 4.340 -0.000 0.000 0.286 183 L C 0.220 176.923 176.870 -0.279 0.000 1.061 183 L CA 0.067 54.635 54.840 -0.454 0.000 0.807 183 L CB 1.353 42.655 42.059 -1.262 0.000 1.177 183 L HN 0.805 nan 8.230 nan 0.000 0.429 184 T N 3.827 118.280 114.554 -0.170 0.000 2.863 184 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 184 T C -0.682 173.974 174.700 -0.073 0.000 1.009 184 T CA -0.741 61.289 62.100 -0.116 0.000 0.989 184 T CB 1.162 69.986 68.868 -0.073 0.000 1.004 184 T HN 0.551 nan 8.240 nan 0.000 0.455 185 L N 1.886 123.081 121.223 -0.045 0.000 2.434 185 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 185 L C 0.338 177.225 176.870 0.027 0.000 0.983 185 L CA -1.391 53.462 54.840 0.022 0.000 0.820 185 L CB 2.429 44.552 42.059 0.105 0.000 1.361 185 L HN 0.917 nan 8.230 nan 0.000 0.410 186 S N 0.282 116.007 115.700 0.042 0.000 2.546 186 S HA 0.004 4.474 4.470 -0.000 0.000 0.290 186 S C 1.064 175.712 174.600 0.080 0.000 1.290 186 S CA -0.077 58.148 58.200 0.041 0.000 1.069 186 S CB 0.897 64.121 63.200 0.039 0.000 0.846 186 S HN 0.857 nan 8.310 nan 0.000 0.495 187 K N 3.210 123.644 120.400 0.056 0.000 2.108 187 K HA -0.365 3.955 4.320 -0.000 0.000 0.219 187 K C 2.136 178.818 176.600 0.137 0.000 1.054 187 K CA 2.152 58.497 56.287 0.097 0.000 0.945 187 K CB -1.161 31.371 32.500 0.053 0.000 0.728 187 K HN 0.876 nan 8.250 nan 0.000 0.462 188 A N 1.510 124.381 122.820 0.086 0.000 1.869 188 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 188 A C 1.839 179.473 177.584 0.083 0.000 1.203 188 A CA 2.348 54.425 52.037 0.067 0.000 0.638 188 A CB -0.872 18.154 19.000 0.043 0.000 0.831 188 A HN 0.580 nan 8.150 nan 0.000 0.450 189 D N -2.083 118.385 120.400 0.112 0.000 2.178 189 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 189 D C 1.687 178.131 176.300 0.240 0.000 0.974 189 D CA 1.622 55.711 54.000 0.148 0.000 0.841 189 D CB -0.410 40.486 40.800 0.161 0.000 0.953 189 D HN 0.689 nan 8.370 nan 0.000 0.478 190 Y N 2.066 122.450 120.300 0.140 0.000 2.184 190 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 190 Y C 1.852 177.888 175.900 0.227 0.000 1.129 190 Y CA 1.635 59.859 58.100 0.208 0.000 1.144 190 Y CB -0.074 38.424 38.460 0.063 0.000 0.995 190 Y HN -0.015 nan 8.280 nan 0.000 0.513 191 E N 1.235 121.439 120.200 0.007 0.000 2.445 191 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 191 E C 0.555 177.097 176.600 -0.097 0.000 1.069 191 E CA 0.166 56.493 56.400 -0.121 0.000 0.871 191 E CB -0.393 29.337 29.700 0.050 0.000 0.991 191 E HN 0.636 nan 8.360 nan 0.000 0.481 192 K N 0.478 120.805 120.400 -0.122 0.000 2.726 192 K HA 0.207 4.527 4.320 -0.000 0.000 0.209 192 K C -0.533 175.715 176.600 -0.586 0.000 1.082 192 K CA -0.532 55.597 56.287 -0.263 0.000 1.081 192 K CB 0.231 32.576 32.500 -0.258 0.000 0.830 192 K HN 0.070 nan 8.250 nan 0.000 0.470 193 H N -0.321 118.716 119.070 -0.055 0.000 2.960 193 H HA 0.277 4.833 4.556 -0.000 0.000 0.338 193 H C -0.418 174.873 175.328 -0.061 0.000 1.261 193 H CA -0.892 55.100 56.048 -0.093 0.000 1.136 193 H CB 2.383 32.024 29.762 -0.200 0.000 1.875 193 H HN -0.037 nan 8.280 nan 0.000 0.550 194 K N 0.168 120.600 120.400 0.053 0.000 2.323 194 K HA 0.229 4.549 4.320 -0.000 0.000 0.232 194 K C 0.060 176.706 176.600 0.077 0.000 1.068 194 K CA 0.097 56.422 56.287 0.062 0.000 0.892 194 K CB 0.488 33.007 32.500 0.031 0.000 1.207 194 K HN 0.137 nan 8.250 nan 0.000 0.456 195 V N 2.463 122.343 119.914 -0.057 0.000 2.488 195 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 195 V C -1.280 174.643 176.094 -0.284 0.000 1.046 195 V CA -0.009 62.240 62.300 -0.086 0.000 0.986 195 V CB 0.324 32.099 31.823 -0.080 0.000 0.989 195 V HN 0.218 nan 8.190 nan 0.000 0.475 196 Y N 4.486 124.589 120.300 -0.328 0.000 2.328 196 Y HA 0.705 5.255 4.550 -0.000 0.000 0.333 196 Y C 0.326 175.990 175.900 -0.394 0.000 0.958 196 Y CA -0.358 57.500 58.100 -0.404 0.000 1.167 196 Y CB 1.823 39.920 38.460 -0.605 0.000 1.151 196 Y HN 0.696 nan 8.280 nan 0.000 0.470 197 A N 2.293 125.108 122.820 -0.008 0.000 2.414 197 A HA 0.762 5.082 4.320 -0.000 0.000 0.306 197 A C -0.839 176.739 177.584 -0.011 0.000 1.054 197 A CA -0.763 51.253 52.037 -0.034 0.000 0.724 197 A CB 0.470 19.416 19.000 -0.090 0.000 1.267 197 A HN 0.907 nan 8.150 nan 0.000 0.418 198 c N 0.885 119.320 118.600 -0.275 0.000 2.411 198 c HA 0.892 5.462 4.570 -0.000 0.000 0.330 198 c C -0.341 173.523 174.090 -0.376 0.000 1.224 198 c CA -0.591 55.360 56.329 -0.630 0.000 1.770 198 c CB 0.752 42.511 42.510 -1.250 0.000 2.297 198 c HN 0.992 nan 8.230 nan 0.000 0.507 199 E N 2.243 122.238 120.200 -0.341 0.000 2.218 199 E HA 0.638 4.988 4.350 -0.000 0.000 0.263 199 E C -1.504 174.959 176.600 -0.228 0.000 0.879 199 E CA -0.447 55.815 56.400 -0.229 0.000 0.762 199 E CB 1.953 31.557 29.700 -0.160 0.000 1.166 199 E HN 0.734 nan 8.360 nan 0.000 0.415 200 V N 3.271 123.063 119.914 -0.203 0.000 2.581 200 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 200 V C -0.177 175.837 176.094 -0.134 0.000 1.041 200 V CA -0.621 61.562 62.300 -0.195 0.000 0.907 200 V CB 1.935 33.616 31.823 -0.236 0.000 0.994 200 V HN 0.755 nan 8.190 nan 0.000 0.442 201 T N 3.581 118.071 114.554 -0.106 0.000 2.792 201 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 201 T C -0.938 173.767 174.700 0.007 0.000 0.990 201 T CA -0.334 61.733 62.100 -0.055 0.000 0.960 201 T CB 0.931 69.766 68.868 -0.054 0.000 0.939 201 T HN 0.819 nan 8.240 nan 0.000 0.439 202 H N 0.678 119.681 119.070 -0.112 0.000 2.985 202 H HA 0.367 4.923 4.556 -0.000 0.000 0.360 202 H C 0.781 176.079 175.328 -0.051 0.000 1.221 202 H CA -0.631 55.357 56.048 -0.099 0.000 1.121 202 H CB 1.739 31.422 29.762 -0.132 0.000 1.854 202 H HN 0.468 nan 8.280 nan 0.000 0.551 203 Q N 1.325 120.722 119.800 -0.673 0.000 2.291 203 Q HA -0.015 4.325 4.340 -0.000 0.000 0.205 203 Q C 1.244 177.116 176.000 -0.214 0.000 0.970 203 Q CA 1.258 56.818 55.803 -0.406 0.000 0.876 203 Q CB 0.228 28.695 28.738 -0.453 0.000 0.935 203 Q HN 0.844 nan 8.270 nan 0.000 0.455 204 G N -0.250 108.469 108.800 -0.134 0.000 2.838 204 G HA2 0.141 4.101 3.960 -0.000 0.000 0.210 204 G HA3 0.141 4.101 3.960 -0.000 0.000 0.210 204 G C 0.412 175.358 174.900 0.077 0.000 1.153 204 G CA -0.181 44.969 45.100 0.084 0.000 0.778 204 G HN 0.065 nan 8.290 nan 0.000 0.539 205 L N 1.905 123.165 121.223 0.062 0.000 2.272 205 L HA 0.238 4.578 4.340 -0.000 0.000 0.289 205 L C 1.746 178.614 176.870 -0.005 0.000 1.032 205 L CA -0.500 54.356 54.840 0.025 0.000 0.810 205 L CB 1.890 43.959 42.059 0.017 0.000 1.205 205 L HN 0.156 nan 8.230 nan 0.000 0.422 206 S N 0.780 116.476 115.700 -0.008 0.000 2.442 206 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 206 S C 0.697 175.284 174.600 -0.022 0.000 1.007 206 S CA 0.556 58.746 58.200 -0.016 0.000 0.965 206 S CB -0.163 63.030 63.200 -0.012 0.000 0.773 206 S HN 0.744 nan 8.310 nan 0.000 0.504 207 S N -0.005 115.680 115.700 -0.025 0.000 2.543 207 S HA 0.605 5.074 4.470 -0.000 0.000 0.274 207 S C -3.578 170.998 174.600 -0.040 0.000 1.149 207 S CA -1.446 56.735 58.200 -0.032 0.000 0.866 207 S CB 0.755 63.937 63.200 -0.030 0.000 1.111 207 S HN 0.028 nan 8.310 nan 0.000 0.457 208 P HA 0.233 nan 4.420 nan 0.000 0.263 208 P C -0.036 177.219 177.300 -0.075 0.000 1.195 208 P CA -0.391 62.670 63.100 -0.064 0.000 0.762 208 P CB 0.307 31.966 31.700 -0.068 0.000 0.799 209 V N 1.218 121.077 119.914 -0.091 0.000 2.607 209 V HA 0.733 4.853 4.120 -0.000 0.000 0.289 209 V C 0.110 176.128 176.094 -0.128 0.000 1.053 209 V CA -0.340 61.896 62.300 -0.106 0.000 0.996 209 V CB 1.164 32.914 31.823 -0.122 0.000 0.995 209 V HN 0.676 nan 8.190 nan 0.000 0.476 210 T N 1.503 115.984 114.554 -0.122 0.000 2.881 210 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 210 T C -0.770 173.854 174.700 -0.126 0.000 1.000 210 T CA -0.877 61.144 62.100 -0.132 0.000 0.978 210 T CB 1.839 70.643 68.868 -0.106 0.000 0.997 210 T HN 0.757 nan 8.240 nan 0.000 0.443 211 K N 2.663 122.979 120.400 -0.141 0.000 2.413 211 K HA 0.652 4.972 4.320 -0.000 0.000 0.257 211 K C -0.717 175.835 176.600 -0.080 0.000 0.946 211 K CA -0.656 55.565 56.287 -0.110 0.000 0.823 211 K CB 2.307 34.727 32.500 -0.135 0.000 1.109 211 K HN 0.758 nan 8.250 nan 0.000 0.427 212 S N 2.367 118.039 115.700 -0.046 0.000 2.648 212 S HA 0.784 5.254 4.470 -0.000 0.000 0.305 212 S C -0.611 174.018 174.600 0.048 0.000 1.094 212 S CA -0.757 57.402 58.200 -0.068 0.000 0.983 212 S CB 0.879 64.047 63.200 -0.052 0.000 1.101 212 S HN 0.514 nan 8.310 nan 0.000 0.514 213 F N -0.881 119.144 119.950 0.125 0.000 2.869 213 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 213 F C -1.498 174.387 175.800 0.141 0.000 1.184 213 F CA -1.277 56.790 58.000 0.112 0.000 0.951 213 F CB 0.714 39.781 39.000 0.111 0.000 1.421 213 F HN 0.502 nan 8.300 nan 0.000 0.501 214 N N -0.797 118.238 118.700 0.559 0.000 2.331 214 N HA 0.341 5.081 4.740 -0.000 0.000 0.280 214 N C -1.842 173.877 175.510 0.348 0.000 1.155 214 N CA -1.051 52.251 53.050 0.421 0.000 0.822 214 N CB 1.683 40.292 38.487 0.203 0.000 1.619 214 N HN 0.663 nan 8.380 nan 0.000 0.476 215 R N 0.937 121.608 120.500 0.286 0.000 2.402 215 R HA 0.492 4.832 4.340 -0.000 0.000 0.331 215 R C 0.613 176.975 176.300 0.104 0.000 1.040 215 R CA 0.665 56.877 56.100 0.185 0.000 0.980 215 R CB -0.644 29.729 30.300 0.122 0.000 0.967 215 R HN 0.946 nan 8.270 nan 0.000 0.440 216 G N 0.000 108.839 108.800 0.065 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.126 45.100 0.043 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925