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 1rjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMNQSPSS LSASLGDTIT ITcHASQNIN VWLNWFQQKP GSIPKLLIYM DATA SEQUENCE ASNLHTGVPS RFSGSGSGTG FTLTISSLQP EDIATYYcQQ GQSFPLTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 2.275 122.859 120.570 0.025 0.000 2.598 2 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 2 I C 0.918 177.055 176.117 0.034 0.000 1.140 2 I CA 0.168 61.485 61.300 0.029 0.000 1.420 2 I CB 0.107 38.119 38.000 0.021 0.000 1.387 2 I HN 0.230 nan 8.210 nan 0.000 0.553 3 Q N 6.344 126.173 119.800 0.048 0.000 2.241 3 Q HA 0.560 4.899 4.340 -0.000 0.000 0.254 3 Q C -0.481 175.563 176.000 0.074 0.000 0.917 3 Q CA -0.559 55.280 55.803 0.060 0.000 0.919 3 Q CB 2.589 31.365 28.738 0.064 0.000 1.237 3 Q HN 0.452 nan 8.270 nan 0.000 0.434 4 M N 2.177 121.824 119.600 0.078 0.000 2.311 4 M HA 0.438 4.918 4.480 -0.000 0.000 0.325 4 M C -0.543 175.832 176.300 0.126 0.000 1.061 4 M CA -0.522 54.828 55.300 0.084 0.000 0.957 4 M CB 1.341 33.960 32.600 0.032 0.000 1.646 4 M HN 0.363 nan 8.290 nan 0.000 0.434 5 N N 2.411 121.222 118.700 0.184 0.000 2.284 5 N HA 0.466 5.206 4.740 -0.000 0.000 0.300 5 N C -1.056 174.551 175.510 0.161 0.000 1.047 5 N CA -0.457 52.744 53.050 0.252 0.000 0.821 5 N CB 2.531 41.240 38.487 0.369 0.000 1.337 5 N HN 0.578 nan 8.380 nan 0.000 0.482 6 Q N 0.415 120.310 119.800 0.159 0.000 2.306 6 Q HA 0.649 4.989 4.340 -0.000 0.000 0.265 6 Q C -0.760 175.357 176.000 0.194 0.000 1.022 6 Q CA -0.878 54.987 55.803 0.104 0.000 0.853 6 Q CB 2.128 30.952 28.738 0.145 0.000 1.327 6 Q HN 0.682 nan 8.270 nan 0.000 0.449 7 S N 0.333 116.138 115.700 0.176 0.000 2.566 7 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 7 S C -2.882 171.799 174.600 0.135 0.000 1.157 7 S CA -1.381 56.932 58.200 0.189 0.000 0.938 7 S CB 1.626 64.993 63.200 0.278 0.000 1.087 7 S HN 0.266 nan 8.310 nan 0.000 0.474 8 P HA 0.379 nan 4.420 nan 0.000 0.277 8 P C 0.681 178.036 177.300 0.092 0.000 1.276 8 P CA -0.568 62.585 63.100 0.088 0.000 0.788 8 P CB 0.587 32.324 31.700 0.060 0.000 1.114 9 S N -1.491 114.257 115.700 0.079 0.000 2.478 9 S HA 0.121 4.591 4.470 -0.000 0.000 0.222 9 S C 0.488 175.124 174.600 0.060 0.000 1.008 9 S CA 0.707 58.951 58.200 0.074 0.000 0.928 9 S CB -0.475 62.764 63.200 0.065 0.000 0.781 9 S HN 0.676 nan 8.310 nan 0.000 0.518 10 S N 0.396 116.129 115.700 0.056 0.000 2.567 10 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 10 S C -1.239 173.392 174.600 0.051 0.000 1.152 10 S CA -0.942 57.291 58.200 0.054 0.000 0.835 10 S CB 1.352 64.578 63.200 0.045 0.000 1.115 10 S HN 0.671 nan 8.310 nan 0.000 0.459 11 L N -1.302 119.955 121.223 0.056 0.000 2.653 11 L HA 0.871 5.211 4.340 -0.000 0.000 0.257 11 L C -1.484 175.422 176.870 0.060 0.000 0.969 11 L CA -0.803 54.066 54.840 0.048 0.000 0.869 11 L CB 1.637 43.714 42.059 0.029 0.000 1.439 11 L HN 0.638 nan 8.230 nan 0.000 0.414 12 S N 1.168 116.904 115.700 0.060 0.000 2.454 12 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 12 S C -0.294 174.335 174.600 0.048 0.000 1.100 12 S CA -0.241 58.005 58.200 0.078 0.000 1.087 12 S CB 1.637 64.903 63.200 0.110 0.000 1.019 12 S HN 0.989 nan 8.310 nan 0.000 0.480 13 A N 2.256 125.098 122.820 0.036 0.000 2.539 13 A HA 0.824 5.144 4.320 -0.000 0.000 0.296 13 A C -0.407 177.175 177.584 -0.003 0.000 1.073 13 A CA -0.770 51.271 52.037 0.007 0.000 0.700 13 A CB 1.315 20.305 19.000 -0.017 0.000 1.296 13 A HN 0.614 nan 8.150 nan 0.000 0.405 14 S N 0.746 116.437 115.700 -0.015 0.000 2.610 14 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 14 S C 0.040 174.618 174.600 -0.037 0.000 1.274 14 S CA -0.601 57.582 58.200 -0.027 0.000 1.023 14 S CB 0.508 63.692 63.200 -0.026 0.000 0.962 14 S HN 0.542 nan 8.310 nan 0.000 0.523 15 L N 2.382 123.580 121.223 -0.041 0.000 2.525 15 L HA 0.256 4.595 4.340 -0.000 0.000 0.278 15 L C 1.637 178.480 176.870 -0.045 0.000 1.218 15 L CA 1.668 56.482 54.840 -0.044 0.000 0.878 15 L CB -0.791 41.243 42.059 -0.042 0.000 1.127 15 L HN 1.081 nan 8.230 nan 0.000 0.492 16 G N 2.085 110.853 108.800 -0.053 0.000 2.241 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 16 G C 0.416 175.279 174.900 -0.061 0.000 0.998 16 G CA 0.190 45.258 45.100 -0.054 0.000 0.621 16 G HN 0.569 nan 8.290 nan 0.000 0.519 17 D N 0.580 120.943 120.400 -0.062 0.000 2.369 17 D HA 0.549 5.189 4.640 -0.000 0.000 0.241 17 D C 0.466 176.712 176.300 -0.089 0.000 1.271 17 D CA 0.833 54.795 54.000 -0.064 0.000 0.942 17 D CB 0.593 41.360 40.800 -0.055 0.000 1.129 17 D HN 0.064 nan 8.370 nan 0.000 0.476 18 T N 0.584 115.085 114.554 -0.088 0.000 2.809 18 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 18 T C -0.086 174.548 174.700 -0.110 0.000 0.992 18 T CA -0.573 61.459 62.100 -0.113 0.000 0.957 18 T CB 0.275 69.085 68.868 -0.098 0.000 0.942 18 T HN 0.276 nan 8.240 nan 0.000 0.439 19 I N 0.135 120.618 120.570 -0.145 0.000 2.910 19 I HA 0.879 5.049 4.170 -0.000 0.000 0.310 19 I C -0.371 175.651 176.117 -0.158 0.000 1.043 19 I CA -0.693 60.526 61.300 -0.134 0.000 1.053 19 I CB 2.401 40.316 38.000 -0.142 0.000 1.242 19 I HN 0.313 nan 8.210 nan 0.000 0.452 20 T N 4.264 118.743 114.554 -0.124 0.000 2.893 20 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 20 T C -0.672 173.965 174.700 -0.105 0.000 1.027 20 T CA -0.351 61.675 62.100 -0.122 0.000 0.988 20 T CB 1.474 70.300 68.868 -0.070 0.000 1.043 20 T HN 0.451 nan 8.240 nan 0.000 0.461 21 I N 2.398 122.888 120.570 -0.134 0.000 2.478 21 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 21 I C -0.172 175.979 176.117 0.057 0.000 1.042 21 I CA -0.558 60.706 61.300 -0.061 0.000 1.067 21 I CB 2.334 40.242 38.000 -0.153 0.000 1.233 21 I HN 0.473 nan 8.210 nan 0.000 0.431 22 T N 4.477 119.114 114.554 0.139 0.000 2.855 22 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 22 T C -1.053 173.663 174.700 0.026 0.000 1.007 22 T CA -0.419 61.782 62.100 0.168 0.000 1.009 22 T CB 1.680 70.630 68.868 0.137 0.000 0.983 22 T HN 0.641 nan 8.240 nan 0.000 0.455 23 c N 4.604 123.214 118.600 0.016 0.000 2.441 23 c HA 0.783 5.353 4.570 -0.000 0.000 0.318 23 c C -1.262 172.680 174.090 -0.247 0.000 1.222 23 c CA -0.583 55.604 56.329 -0.238 0.000 1.474 23 c CB -0.668 41.788 42.510 -0.090 0.000 2.125 23 c HN 1.092 nan 8.230 nan 0.000 0.479 24 H N 3.591 122.769 119.070 0.180 0.000 2.600 24 H HA 0.804 5.360 4.556 -0.000 0.000 0.357 24 H C -0.176 175.234 175.328 0.136 0.000 1.106 24 H CA -0.257 55.887 56.048 0.160 0.000 1.193 24 H CB 1.319 31.145 29.762 0.106 0.000 1.594 24 H HN 0.894 nan 8.280 nan 0.000 0.526 25 A N 1.359 124.332 122.820 0.255 0.000 2.337 25 A HA 0.467 4.787 4.320 -0.000 0.000 0.331 25 A C 0.886 178.554 177.584 0.141 0.000 1.137 25 A CA -0.629 51.512 52.037 0.173 0.000 0.807 25 A CB 1.039 20.138 19.000 0.165 0.000 1.250 25 A HN 0.768 nan 8.150 nan 0.000 0.468 26 S N 0.010 115.772 115.700 0.103 0.000 2.400 26 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 26 S C 0.842 175.485 174.600 0.072 0.000 1.025 26 S CA 1.900 60.147 58.200 0.078 0.000 0.993 26 S CB -0.306 62.931 63.200 0.060 0.000 0.808 26 S HN 0.825 nan 8.310 nan 0.000 0.478 27 Q N -0.040 119.808 119.800 0.081 0.000 2.511 27 Q HA 0.366 4.706 4.340 -0.000 0.000 0.289 27 Q C -1.170 174.891 176.000 0.101 0.000 1.021 27 Q CA -1.007 54.842 55.803 0.076 0.000 0.785 27 Q CB 0.653 29.425 28.738 0.057 0.000 1.472 27 Q HN -0.046 nan 8.270 nan 0.000 0.411 28 N N 1.604 120.361 118.700 0.095 0.000 2.359 28 N HA 0.010 4.750 4.740 -0.000 0.000 0.261 28 N C -0.360 175.239 175.510 0.150 0.000 1.267 28 N CA 0.509 53.631 53.050 0.120 0.000 0.864 28 N CB 0.292 38.834 38.487 0.090 0.000 1.063 28 N HN 0.627 nan 8.380 nan 0.000 0.474 29 I N 1.120 121.819 120.570 0.215 0.000 2.905 29 I HA 0.275 4.445 4.170 -0.000 0.000 0.297 29 I C 0.168 176.482 176.117 0.328 0.000 1.358 29 I CA -0.932 60.515 61.300 0.244 0.000 0.975 29 I CB 0.313 38.419 38.000 0.176 0.000 1.857 29 I HN 0.180 nan 8.210 nan 0.000 0.612 30 N N 2.351 121.228 118.700 0.295 0.000 2.028 30 N HA -0.122 4.618 4.740 -0.000 0.000 0.194 30 N C 1.243 176.838 175.510 0.143 0.000 1.050 30 N CA 1.206 54.350 53.050 0.157 0.000 0.848 30 N CB -0.077 38.445 38.487 0.057 0.000 1.038 30 N HN 0.449 nan 8.380 nan 0.000 0.423 31 V N -0.693 119.128 119.914 -0.154 0.000 3.252 31 V HA 0.220 4.340 4.120 -0.000 0.000 0.320 31 V C -1.034 174.881 176.094 -0.298 0.000 1.459 31 V CA -0.489 61.717 62.300 -0.157 0.000 1.095 31 V CB -0.242 31.434 31.823 -0.245 0.000 0.997 31 V HN 0.345 nan 8.190 nan 0.000 0.469 32 W N 1.303 122.568 121.300 -0.058 0.000 1.438 32 W HA 0.538 5.198 4.660 -0.000 0.000 0.455 32 W C -0.237 176.132 176.519 -0.249 0.000 0.656 32 W CA -0.241 57.038 57.345 -0.111 0.000 2.049 32 W CB 0.112 29.523 29.460 -0.081 0.000 1.683 32 W HN 0.150 nan 8.180 nan 0.000 0.228 33 L N 2.443 123.550 121.223 -0.193 0.000 2.431 33 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 33 L C -0.907 175.779 176.870 -0.306 0.000 0.978 33 L CA -0.486 54.100 54.840 -0.422 0.000 0.822 33 L CB 1.410 42.858 42.059 -1.018 0.000 1.310 33 L HN -0.021 nan 8.230 nan 0.000 0.409 34 N N 2.788 121.299 118.700 -0.315 0.000 2.328 34 N HA 0.500 5.240 4.740 -0.000 0.000 0.299 34 N C -1.941 173.377 175.510 -0.319 0.000 1.179 34 N CA -0.272 52.637 53.050 -0.236 0.000 0.793 34 N CB 1.806 40.188 38.487 -0.176 0.000 1.366 34 N HN 0.520 nan 8.380 nan 0.000 0.493 35 W N 0.625 121.828 121.300 -0.161 0.000 2.656 35 W HA 0.543 5.203 4.660 -0.000 0.000 0.327 35 W C -0.764 175.661 176.519 -0.155 0.000 1.041 35 W CA -0.540 56.801 57.345 -0.007 0.000 1.229 35 W CB 1.039 30.528 29.460 0.047 0.000 1.397 35 W HN 0.303 nan 8.180 nan 0.000 0.479 36 F N 1.658 121.879 119.950 0.452 0.000 2.561 36 F HA 0.431 4.958 4.527 -0.000 0.000 0.321 36 F C 0.059 176.025 175.800 0.276 0.000 1.065 36 F CA -1.146 57.039 58.000 0.307 0.000 0.934 36 F CB 2.147 41.319 39.000 0.287 0.000 1.215 36 F HN 0.152 nan 8.300 nan 0.000 0.471 37 Q N 2.545 122.519 119.800 0.290 0.000 2.340 37 Q HA 0.417 4.757 4.340 -0.000 0.000 0.268 37 Q C -1.642 174.360 176.000 0.003 0.000 1.031 37 Q CA -0.758 55.017 55.803 -0.047 0.000 0.804 37 Q CB 2.209 30.869 28.738 -0.131 0.000 1.286 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.712 123.466 119.800 -0.077 0.000 2.290 38 Q HA 0.356 4.696 4.340 -0.000 0.000 0.269 38 Q C -1.435 174.537 176.000 -0.048 0.000 1.016 38 Q CA -0.555 55.251 55.803 0.005 0.000 0.754 38 Q CB 1.487 30.301 28.738 0.126 0.000 1.247 38 Q HN 0.522 nan 8.270 nan 0.000 0.451 39 K N 3.730 124.113 120.400 -0.029 0.000 2.118 39 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 39 K C -2.439 174.165 176.600 0.005 0.000 1.000 39 K CA -1.860 54.417 56.287 -0.017 0.000 0.929 39 K CB 0.508 33.006 32.500 -0.002 0.000 1.021 39 K HN 0.433 nan 8.250 nan 0.000 0.463 40 P HA -0.119 nan 4.420 nan 0.000 0.257 40 P C 0.304 177.617 177.300 0.022 0.000 1.162 40 P CA 1.094 64.210 63.100 0.027 0.000 0.762 40 P CB 0.058 31.780 31.700 0.037 0.000 0.753 41 G N 1.776 110.588 108.800 0.020 0.000 2.249 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.273 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.273 41 G C 0.304 175.207 174.900 0.006 0.000 1.036 41 G CA 0.387 45.495 45.100 0.013 0.000 0.824 41 G HN 0.757 nan 8.290 nan 0.000 0.504 42 S N -1.402 114.300 115.700 0.004 0.000 2.811 42 S HA 0.846 5.315 4.470 -0.000 0.000 0.311 42 S C 0.390 174.986 174.600 -0.006 0.000 1.152 42 S CA -0.367 57.834 58.200 0.002 0.000 0.864 42 S CB 1.204 64.408 63.200 0.007 0.000 1.226 42 S HN 1.273 nan 8.310 nan 0.000 0.541 43 I N 0.056 120.624 120.570 -0.004 0.000 2.664 43 I HA 0.665 4.835 4.170 -0.000 0.000 0.308 43 I C -2.720 173.400 176.117 0.005 0.000 0.984 43 I CA -2.655 58.636 61.300 -0.014 0.000 1.213 43 I CB 0.911 38.904 38.000 -0.012 0.000 1.379 43 I HN 0.315 nan 8.210 nan 0.000 0.501 44 P HA 0.214 nan 4.420 nan 0.000 0.269 44 P C -1.418 175.974 177.300 0.153 0.000 1.209 44 P CA -0.134 62.996 63.100 0.051 0.000 0.776 44 P CB 0.432 32.062 31.700 -0.117 0.000 0.876 45 K N 1.748 122.298 120.400 0.251 0.000 2.471 45 K HA 0.364 4.684 4.320 -0.000 0.000 0.252 45 K C -1.001 175.694 176.600 0.158 0.000 0.938 45 K CA -1.080 55.313 56.287 0.176 0.000 0.796 45 K CB 1.704 34.248 32.500 0.073 0.000 1.161 45 K HN 0.253 nan 8.250 nan 0.000 0.425 46 L N 4.092 125.304 121.223 -0.019 0.000 2.462 46 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 46 L C 0.091 176.827 176.870 -0.224 0.000 1.166 46 L CA 0.403 55.036 54.840 -0.346 0.000 0.880 46 L CB 0.291 42.035 42.059 -0.526 0.000 1.142 46 L HN 0.702 nan 8.230 nan 0.000 0.473 47 L N 5.762 126.876 121.223 -0.182 0.000 2.453 47 L HA 0.425 4.765 4.340 -0.000 0.000 0.190 47 L C 0.302 177.176 176.870 0.007 0.000 1.093 47 L CA 0.882 55.664 54.840 -0.097 0.000 0.834 47 L CB 0.069 42.063 42.059 -0.108 0.000 1.090 47 L HN 0.507 nan 8.230 nan 0.000 0.489 48 I N -0.818 119.778 120.570 0.044 0.000 2.533 48 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 48 I C -1.353 174.818 176.117 0.090 0.000 1.056 48 I CA -0.934 60.411 61.300 0.074 0.000 1.057 48 I CB 2.042 40.136 38.000 0.158 0.000 1.240 48 I HN 0.045 nan 8.210 nan 0.000 0.423 49 Y N 3.341 123.652 120.300 0.018 0.000 2.509 49 Y HA 0.688 5.238 4.550 -0.000 0.000 0.341 49 Y C 0.372 176.275 175.900 0.004 0.000 1.038 49 Y CA -1.756 56.337 58.100 -0.012 0.000 1.089 49 Y CB 1.182 39.644 38.460 0.003 0.000 1.241 49 Y HN 0.541 nan 8.280 nan 0.000 0.468 50 M N 2.029 121.704 119.600 0.125 0.000 2.206 50 M HA -0.355 4.125 4.480 -0.000 0.000 0.197 50 M C 1.014 177.278 176.300 -0.061 0.000 0.375 50 M CA 1.010 56.304 55.300 -0.009 0.000 0.410 50 M CB -1.515 31.090 32.600 0.008 0.000 1.204 50 M HN 1.472 nan 8.290 nan 0.000 0.932 51 A N -1.832 120.973 122.820 -0.024 0.000 4.485 51 A HA -0.359 3.961 4.320 -0.000 0.000 0.263 51 A C 1.388 179.058 177.584 0.144 0.000 0.792 51 A CA 2.767 54.863 52.037 0.098 0.000 1.084 51 A CB -1.864 17.260 19.000 0.207 0.000 1.053 51 A HN 1.554 nan 8.150 nan 0.000 0.750 52 S N -2.262 113.442 115.700 0.006 0.000 2.820 52 S HA 0.277 4.747 4.470 -0.000 0.000 0.265 52 S C -0.197 174.324 174.600 -0.133 0.000 1.043 52 S CA 0.265 58.453 58.200 -0.021 0.000 1.245 52 S CB -0.540 62.658 63.200 -0.004 0.000 1.187 52 S HN 0.633 nan 8.310 nan 0.000 0.673 53 N N 1.755 120.263 118.700 -0.320 0.000 2.455 53 N HA 0.474 5.213 4.740 -0.000 0.000 0.280 53 N C -1.009 174.210 175.510 -0.485 0.000 1.055 53 N CA -0.576 52.168 53.050 -0.509 0.000 0.961 53 N CB 1.237 39.154 38.487 -0.951 0.000 1.121 53 N HN 0.240 nan 8.380 nan 0.000 0.476 54 L N 2.058 123.151 121.223 -0.216 0.000 2.397 54 L HA 0.097 4.437 4.340 -0.000 0.000 0.271 54 L C 0.602 177.524 176.870 0.088 0.000 1.148 54 L CA -0.198 54.612 54.840 -0.051 0.000 0.825 54 L CB 0.467 42.525 42.059 -0.002 0.000 1.117 54 L HN 0.563 nan 8.230 nan 0.000 0.456 55 H N 2.567 121.693 119.070 0.094 0.000 2.502 55 H HA 0.115 4.671 4.556 -0.000 0.000 0.327 55 H C -0.294 175.089 175.328 0.092 0.000 1.099 55 H CA -0.706 55.460 56.048 0.197 0.000 1.323 55 H CB 1.433 31.286 29.762 0.152 0.000 1.450 55 H HN 0.736 nan 8.280 nan 0.000 0.502 56 T N 1.354 115.638 114.554 -0.451 0.000 2.923 56 T HA 0.054 4.404 4.350 -0.000 0.000 0.309 56 T C 1.301 175.926 174.700 -0.125 0.000 1.059 56 T CA 0.699 62.641 62.100 -0.263 0.000 1.133 56 T CB 0.185 68.881 68.868 -0.288 0.000 1.053 56 T HN 0.909 nan 8.240 nan 0.000 0.530 57 G N 1.366 110.144 108.800 -0.037 0.000 2.205 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.261 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.261 57 G C 0.122 175.043 174.900 0.035 0.000 0.980 57 G CA -0.043 45.065 45.100 0.013 0.000 0.632 57 G HN 1.248 nan 8.290 nan 0.000 0.533 58 V N 2.498 122.432 119.914 0.033 0.000 2.432 58 V HA 0.449 4.568 4.120 -0.000 0.000 0.275 58 V C -1.321 174.824 176.094 0.085 0.000 1.043 58 V CA -1.478 60.837 62.300 0.026 0.000 0.925 58 V CB 1.256 33.060 31.823 -0.032 0.000 0.985 58 V HN 0.149 nan 8.190 nan 0.000 0.466 59 P HA -0.005 nan 4.420 nan 0.000 0.263 59 P C 0.839 178.264 177.300 0.207 0.000 1.175 59 P CA 0.238 63.451 63.100 0.189 0.000 0.761 59 P CB 0.432 32.291 31.700 0.263 0.000 0.794 60 S N 2.785 118.553 115.700 0.113 0.000 2.603 60 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 60 S C 1.262 175.899 174.600 0.062 0.000 0.972 60 S CA 0.087 58.336 58.200 0.082 0.000 0.935 60 S CB -0.616 62.606 63.200 0.037 0.000 0.769 60 S HN 0.560 nan 8.310 nan 0.000 0.536 61 R N -0.232 120.299 120.500 0.051 0.000 2.323 61 R HA 0.232 4.572 4.340 -0.000 0.000 0.198 61 R C -0.695 175.496 176.300 -0.181 0.000 0.988 61 R CA 0.007 56.059 56.100 -0.080 0.000 1.041 61 R CB -0.436 29.777 30.300 -0.145 0.000 0.926 61 R HN 0.399 nan 8.270 nan 0.000 0.476 62 F N 1.627 121.542 119.950 -0.058 0.000 2.421 62 F HA 0.372 4.899 4.527 -0.000 0.000 0.337 62 F C 0.375 176.119 175.800 -0.094 0.000 1.105 62 F CA -0.278 57.668 58.000 -0.090 0.000 1.049 62 F CB 1.940 40.903 39.000 -0.061 0.000 1.139 62 F HN 0.087 nan 8.300 nan 0.000 0.479 63 S N 1.141 116.869 115.700 0.047 0.000 2.565 63 S HA 0.909 5.378 4.470 -0.000 0.000 0.269 63 S C -0.894 173.670 174.600 -0.060 0.000 1.153 63 S CA -0.813 57.383 58.200 -0.006 0.000 0.835 63 S CB 1.632 64.818 63.200 -0.024 0.000 1.122 63 S HN 0.990 nan 8.310 nan 0.000 0.462 64 G N 0.089 108.879 108.800 -0.017 0.000 2.619 64 G HA2 0.813 4.773 3.960 -0.000 0.000 0.296 64 G HA3 0.813 4.773 3.960 -0.000 0.000 0.296 64 G C -0.804 174.151 174.900 0.092 0.000 1.334 64 G CA -0.294 44.827 45.100 0.035 0.000 0.934 64 G HN 1.750 nan 8.290 nan 0.000 0.476 65 S N -1.242 114.549 115.700 0.152 0.000 2.656 65 S HA 0.957 5.427 4.470 -0.000 0.000 0.273 65 S C -0.008 174.682 174.600 0.150 0.000 1.168 65 S CA 0.247 58.516 58.200 0.115 0.000 0.817 65 S CB 1.567 64.790 63.200 0.038 0.000 1.146 65 S HN 2.752 nan 8.310 nan 0.000 0.475 66 G N -0.061 108.757 108.800 0.031 0.000 2.479 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.686 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.686 66 G C -0.490 174.284 174.900 -0.210 0.000 1.295 66 G CA 0.204 45.193 45.100 -0.185 0.000 0.922 66 G HN 2.518 nan 8.290 nan 0.000 0.582 67 S N -1.413 113.962 115.700 -0.543 0.000 2.627 67 S HA 0.954 5.424 4.470 -0.000 0.000 0.268 67 S C 1.061 175.473 174.600 -0.313 0.000 1.130 67 S CA 0.717 58.783 58.200 -0.223 0.000 0.819 67 S CB 1.163 64.353 63.200 -0.017 0.000 1.100 67 S HN 3.207 nan 8.310 nan 0.000 0.465 68 G N 1.317 110.126 108.800 0.016 0.000 3.031 68 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.289 68 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.289 68 G C 0.764 175.723 174.900 0.098 0.000 1.393 68 G CA 1.256 46.373 45.100 0.029 0.000 1.010 68 G HN 2.330 nan 8.290 nan 0.000 0.579 69 T N -1.266 113.271 114.554 -0.028 0.000 3.043 69 T HA 0.607 4.957 4.350 -0.000 0.000 0.272 69 T C 0.738 175.453 174.700 0.025 0.000 0.990 69 T CA 1.174 63.329 62.100 0.093 0.000 0.897 69 T CB 1.051 69.971 68.868 0.087 0.000 1.111 69 T HN 1.963 nan 8.240 nan 0.000 0.529 70 G N 0.716 109.293 108.800 -0.372 0.000 2.643 70 G HA2 0.637 4.597 3.960 -0.000 0.000 0.305 70 G HA3 0.637 4.597 3.960 -0.000 0.000 0.305 70 G C -1.659 172.786 174.900 -0.759 0.000 1.387 70 G CA -0.791 44.134 45.100 -0.291 0.000 0.982 70 G HN 0.216 nan 8.290 nan 0.000 0.501 71 F N 0.399 120.414 119.950 0.108 0.000 2.574 71 F HA 0.642 5.168 4.527 -0.000 0.000 0.313 71 F C 0.159 176.151 175.800 0.321 0.000 1.130 71 F CA -0.903 57.210 58.000 0.188 0.000 0.936 71 F CB 2.991 42.089 39.000 0.163 0.000 1.219 71 F HN 0.469 nan 8.300 nan 0.000 0.445 72 T N 3.417 118.217 114.554 0.410 0.000 2.861 72 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 72 T C -1.638 173.083 174.700 0.035 0.000 1.003 72 T CA -0.584 61.666 62.100 0.251 0.000 0.977 72 T CB 1.128 70.049 68.868 0.089 0.000 0.996 72 T HN 0.592 nan 8.240 nan 0.000 0.448 73 L N 4.575 125.569 121.223 -0.382 0.000 2.289 73 L HA 0.711 5.051 4.340 -0.000 0.000 0.285 73 L C -0.246 176.376 176.870 -0.414 0.000 1.049 73 L CA 0.239 54.630 54.840 -0.747 0.000 0.804 73 L CB 1.607 42.702 42.059 -1.607 0.000 1.195 73 L HN 0.745 nan 8.230 nan 0.000 0.428 74 T N 6.635 121.014 114.554 -0.292 0.000 2.792 74 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 74 T C -0.254 174.272 174.700 -0.290 0.000 0.990 74 T CA -0.098 61.859 62.100 -0.238 0.000 0.960 74 T CB 0.755 69.531 68.868 -0.154 0.000 0.939 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 3.590 123.949 120.570 -0.351 0.000 2.382 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 75 I C 0.491 176.397 176.117 -0.353 0.000 1.007 75 I CA -0.668 60.331 61.300 -0.502 0.000 1.142 75 I CB 1.380 39.019 38.000 -0.602 0.000 1.289 75 I HN 0.624 nan 8.210 nan 0.000 0.453 76 S N 3.291 118.801 115.700 -0.316 0.000 2.608 76 S HA 0.448 4.918 4.470 -0.000 0.000 0.291 76 S C 0.416 174.900 174.600 -0.193 0.000 1.146 76 S CA -0.584 57.491 58.200 -0.208 0.000 1.043 76 S CB 1.732 64.842 63.200 -0.151 0.000 1.037 76 S HN 0.727 nan 8.310 nan 0.000 0.520 77 S N 0.517 116.136 115.700 -0.136 0.000 3.484 77 S HA -0.164 4.306 4.470 -0.000 0.000 0.384 77 S C -0.056 174.472 174.600 -0.119 0.000 0.932 77 S CA -0.270 57.866 58.200 -0.107 0.000 1.293 77 S CB -1.730 61.418 63.200 -0.087 0.000 0.919 77 S HN 0.955 nan 8.310 nan 0.000 0.540 78 L N 3.456 124.606 121.223 -0.123 0.000 2.601 78 L HA 0.164 4.503 4.340 -0.000 0.000 0.277 78 L C 0.706 177.535 176.870 -0.069 0.000 1.219 78 L CA 1.408 56.180 54.840 -0.113 0.000 0.915 78 L CB 0.536 42.538 42.059 -0.094 0.000 1.160 78 L HN 0.529 nan 8.230 nan 0.000 0.494 79 Q N 7.022 126.792 119.800 -0.050 0.000 2.248 79 Q HA 0.405 4.745 4.340 -0.000 0.000 0.263 79 Q C -1.682 174.321 176.000 0.005 0.000 1.007 79 Q CA -1.888 53.905 55.803 -0.017 0.000 0.877 79 Q CB 0.993 29.733 28.738 0.002 0.000 1.315 79 Q HN 0.394 nan 8.270 nan 0.000 0.454 80 P HA -0.188 nan 4.420 nan 0.000 0.219 80 P C 0.625 177.940 177.300 0.026 0.000 1.146 80 P CA 1.355 64.457 63.100 0.003 0.000 0.808 80 P CB 0.294 31.988 31.700 -0.011 0.000 0.779 81 E N -0.393 119.834 120.200 0.044 0.000 2.502 81 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 81 E C 0.399 177.068 176.600 0.115 0.000 1.062 81 E CA 0.372 56.812 56.400 0.067 0.000 0.867 81 E CB -0.589 29.153 29.700 0.069 0.000 0.888 81 E HN 0.200 nan 8.360 nan 0.000 0.510 82 D N 1.263 121.741 120.400 0.130 0.000 2.340 82 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 82 D C 0.589 177.032 176.300 0.238 0.000 1.039 82 D CA 0.084 54.221 54.000 0.229 0.000 0.866 82 D CB 0.158 41.055 40.800 0.161 0.000 0.913 82 D HN 0.288 nan 8.370 nan 0.000 0.523 83 I N 1.748 122.399 120.570 0.135 0.000 2.691 83 I HA 0.092 4.262 4.170 -0.000 0.000 0.288 83 I C 0.548 176.718 176.117 0.087 0.000 1.143 83 I CA 0.159 61.525 61.300 0.111 0.000 1.364 83 I CB -0.099 37.933 38.000 0.053 0.000 1.435 83 I HN -0.095 nan 8.210 nan 0.000 0.551 84 A N 4.696 127.575 122.820 0.099 0.000 2.557 84 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 84 A C -0.641 176.879 177.584 -0.107 0.000 1.139 84 A CA -0.569 51.414 52.037 -0.090 0.000 0.665 84 A CB 1.532 20.308 19.000 -0.373 0.000 1.285 84 A HN 0.378 nan 8.150 nan 0.000 0.433 85 T N 1.009 115.417 114.554 -0.244 0.000 2.797 85 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 85 T C -1.468 172.967 174.700 -0.443 0.000 0.991 85 T CA 0.263 62.223 62.100 -0.233 0.000 0.979 85 T CB 0.294 69.031 68.868 -0.219 0.000 0.943 85 T HN 0.343 nan 8.240 nan 0.000 0.444 86 Y N 1.709 121.920 120.300 -0.147 0.000 2.409 86 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 86 Y C -0.489 175.388 175.900 -0.039 0.000 1.033 86 Y CA -1.045 57.080 58.100 0.042 0.000 1.094 86 Y CB 1.256 39.811 38.460 0.159 0.000 1.210 86 Y HN 0.586 nan 8.280 nan 0.000 0.456 87 Y N 0.800 121.416 120.300 0.526 0.000 2.512 87 Y HA 0.582 5.132 4.550 -0.000 0.000 0.348 87 Y C -0.269 175.867 175.900 0.393 0.000 0.990 87 Y CA -1.375 56.983 58.100 0.429 0.000 1.033 87 Y CB 1.634 40.311 38.460 0.361 0.000 1.259 87 Y HN 0.745 nan 8.280 nan 0.000 0.461 88 c N 1.344 120.073 118.600 0.214 0.000 2.397 88 c HA 0.834 5.403 4.570 -0.000 0.000 0.343 88 c C -0.760 173.248 174.090 -0.137 0.000 1.188 88 c CA -0.676 55.433 56.329 -0.367 0.000 1.992 88 c CB 1.464 43.400 42.510 -0.958 0.000 2.358 88 c HN 0.847 nan 8.230 nan 0.000 0.518 89 Q N 1.867 121.502 119.800 -0.276 0.000 2.284 89 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 89 Q C -1.543 174.257 176.000 -0.334 0.000 1.026 89 Q CA 0.014 55.589 55.803 -0.380 0.000 0.831 89 Q CB 2.301 30.713 28.738 -0.542 0.000 1.322 89 Q HN 1.010 nan 8.270 nan 0.000 0.419 90 Q N 1.175 120.796 119.800 -0.298 0.000 2.241 90 Q HA 0.695 5.035 4.340 -0.000 0.000 0.254 90 Q C 0.099 176.020 176.000 -0.131 0.000 0.917 90 Q CA -0.201 55.486 55.803 -0.194 0.000 0.919 90 Q CB 1.532 30.188 28.738 -0.137 0.000 1.237 90 Q HN 0.692 nan 8.270 nan 0.000 0.434 91 G N 1.500 110.270 108.800 -0.050 0.000 3.993 91 G HA2 0.009 3.969 3.960 -0.000 0.000 0.294 91 G HA3 0.009 3.969 3.960 -0.000 0.000 0.294 91 G C 0.541 175.327 174.900 -0.189 0.000 1.043 91 G CA 0.018 45.085 45.100 -0.056 0.000 0.839 91 G HN 0.626 nan 8.290 nan 0.000 0.516 92 Q N 1.452 121.167 119.800 -0.142 0.000 2.046 92 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 92 Q C 1.080 176.884 176.000 -0.326 0.000 0.975 92 Q CA 1.847 57.498 55.803 -0.252 0.000 0.836 92 Q CB -0.001 28.721 28.738 -0.027 0.000 0.896 92 Q HN 0.474 nan 8.270 nan 0.000 0.428 93 S N -1.697 113.881 115.700 -0.204 0.000 2.547 93 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 93 S C -0.876 173.713 174.600 -0.018 0.000 1.150 93 S CA -1.112 56.957 58.200 -0.218 0.000 0.850 93 S CB 0.270 63.383 63.200 -0.146 0.000 1.118 93 S HN 0.072 nan 8.310 nan 0.000 0.461 94 F N 2.749 122.639 119.950 -0.100 0.000 2.459 94 F HA 0.513 5.040 4.527 -0.000 0.000 0.346 94 F C -1.232 174.534 175.800 -0.056 0.000 1.128 94 F CA -1.905 56.050 58.000 -0.076 0.000 1.268 94 F CB -0.457 38.503 39.000 -0.067 0.000 1.161 94 F HN 0.476 nan 8.300 nan 0.000 0.583 95 P HA 0.297 nan 4.420 nan 0.000 0.281 95 P C -0.790 176.560 177.300 0.082 0.000 1.249 95 P CA -0.460 62.691 63.100 0.084 0.000 0.810 95 P CB 1.116 32.818 31.700 0.003 0.000 1.008 96 L N 1.813 123.060 121.223 0.040 0.000 2.416 96 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 96 L C 1.028 177.846 176.870 -0.087 0.000 1.161 96 L CA 0.228 55.049 54.840 -0.031 0.000 0.845 96 L CB 0.298 42.307 42.059 -0.083 0.000 1.119 96 L HN 0.558 nan 8.230 nan 0.000 0.464 97 T N -0.875 113.580 114.554 -0.164 0.000 2.893 97 T HA 0.651 5.000 4.350 -0.000 0.000 0.293 97 T C -0.637 173.918 174.700 -0.241 0.000 1.027 97 T CA -0.716 61.328 62.100 -0.094 0.000 0.988 97 T CB 1.425 70.289 68.868 -0.008 0.000 1.043 97 T HN 0.110 nan 8.240 nan 0.000 0.461 98 F N 0.680 120.604 119.950 -0.044 0.000 2.470 98 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 98 F C 1.261 177.081 175.800 0.033 0.000 1.072 98 F CA -0.546 57.435 58.000 -0.031 0.000 0.989 98 F CB 1.342 40.268 39.000 -0.124 0.000 1.193 98 F HN 0.987 nan 8.300 nan 0.000 0.481 99 G N -0.031 108.933 108.800 0.274 0.000 2.580 99 G HA2 0.388 4.348 3.960 -0.000 0.000 0.278 99 G HA3 0.388 4.348 3.960 -0.000 0.000 0.278 99 G C 0.990 176.081 174.900 0.318 0.000 1.212 99 G CA -0.296 44.940 45.100 0.226 0.000 0.939 99 G HN 0.918 nan 8.290 nan 0.000 0.513 100 G N -1.172 107.770 108.800 0.236 0.000 2.470 100 G HA2 0.418 4.377 3.960 -0.000 0.000 0.220 100 G HA3 0.418 4.377 3.960 -0.000 0.000 0.220 100 G C 1.035 176.089 174.900 0.257 0.000 1.121 100 G CA 1.070 46.307 45.100 0.228 0.000 0.766 100 G HN 2.043 nan 8.290 nan 0.000 0.553 101 G N -2.150 106.765 108.800 0.191 0.000 2.712 101 G HA2 0.161 4.120 3.960 -0.000 0.000 0.686 101 G HA3 0.161 4.120 3.960 -0.000 0.000 0.686 101 G C -0.567 174.299 174.900 -0.056 0.000 1.181 101 G CA -0.353 44.653 45.100 -0.157 0.000 0.762 101 G HN 0.611 nan 8.290 nan 0.000 0.641 102 T N 2.321 116.848 114.554 -0.045 0.000 2.791 102 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 102 T C 0.322 175.064 174.700 0.070 0.000 0.999 102 T CA -0.541 61.594 62.100 0.059 0.000 0.952 102 T CB 1.501 70.444 68.868 0.126 0.000 0.938 102 T HN 0.687 nan 8.240 nan 0.000 0.444 103 K N 3.321 123.753 120.400 0.053 0.000 2.258 103 K HA 0.464 4.784 4.320 -0.000 0.000 0.284 103 K C -0.825 175.841 176.600 0.109 0.000 1.051 103 K CA -0.761 55.568 56.287 0.070 0.000 0.923 103 K CB 0.514 33.043 32.500 0.047 0.000 1.046 103 K HN 0.297 nan 8.250 nan 0.000 0.474 104 L N 3.831 125.145 121.223 0.151 0.000 2.307 104 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 104 L C -0.804 176.142 176.870 0.127 0.000 1.023 104 L CA 0.072 55.001 54.840 0.147 0.000 0.810 104 L CB 1.409 43.598 42.059 0.217 0.000 1.231 104 L HN 0.784 nan 8.230 nan 0.000 0.423 105 E N 4.544 124.812 120.200 0.115 0.000 2.288 105 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 105 E C -1.444 175.217 176.600 0.102 0.000 0.885 105 E CA -0.872 55.607 56.400 0.131 0.000 0.767 105 E CB 1.758 31.572 29.700 0.190 0.000 1.220 105 E HN 0.499 nan 8.360 nan 0.000 0.427 106 I N 3.514 124.130 120.570 0.077 0.000 2.342 106 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 106 I C 0.301 176.437 176.117 0.031 0.000 1.010 106 I CA -0.311 61.005 61.300 0.027 0.000 1.308 106 I CB 1.060 39.045 38.000 -0.025 0.000 1.400 106 I HN 0.515 nan 8.210 nan 0.000 0.488 107 K N 7.747 128.157 120.400 0.018 0.000 2.234 107 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 107 K C -0.201 176.304 176.600 -0.158 0.000 1.039 107 K CA -0.438 55.858 56.287 0.015 0.000 0.928 107 K CB 1.167 33.710 32.500 0.072 0.000 1.039 107 K HN 0.770 nan 8.250 nan 0.000 0.470 108 R N 1.723 121.974 120.500 -0.415 0.000 2.962 108 R HA 0.679 5.018 4.340 -0.000 0.000 0.256 108 R C -1.243 174.870 176.300 -0.313 0.000 1.199 108 R CA -1.159 54.695 56.100 -0.411 0.000 1.012 108 R CB 0.613 30.595 30.300 -0.529 0.000 1.289 108 R HN 0.452 nan 8.270 nan 0.000 0.462 109 A N 0.673 123.392 122.820 -0.169 0.000 2.304 109 A HA 0.318 4.638 4.320 -0.000 0.000 0.271 109 A C -0.656 176.997 177.584 0.116 0.000 1.091 109 A CA -0.623 51.416 52.037 0.002 0.000 0.812 109 A CB 0.105 19.113 19.000 0.013 0.000 1.056 109 A HN 0.678 nan 8.150 nan 0.000 0.489 110 D N 0.295 120.837 120.400 0.236 0.000 2.423 110 D HA 0.428 5.068 4.640 -0.000 0.000 0.238 110 D C 0.009 176.479 176.300 0.283 0.000 1.142 110 D CA 1.298 55.507 54.000 0.347 0.000 0.884 110 D CB 0.968 41.913 40.800 0.240 0.000 1.199 110 D HN 0.737 nan 8.370 nan 0.000 0.438 111 A N 0.773 123.819 122.820 0.377 0.000 2.429 111 A HA 0.615 4.935 4.320 -0.000 0.000 0.289 111 A C -0.360 177.403 177.584 0.300 0.000 1.043 111 A CA -0.689 51.515 52.037 0.278 0.000 0.722 111 A CB 1.305 20.439 19.000 0.223 0.000 1.243 111 A HN 0.556 nan 8.150 nan 0.000 0.415 112 A N 4.137 127.082 122.820 0.208 0.000 2.445 112 A HA 0.651 4.971 4.320 -0.000 0.000 0.242 112 A C -2.054 175.585 177.584 0.092 0.000 1.075 112 A CA -0.875 51.241 52.037 0.131 0.000 0.777 112 A CB -0.360 18.700 19.000 0.100 0.000 1.013 112 A HN 0.608 nan 8.150 nan 0.000 0.493 113 P HA 0.236 nan 4.420 nan 0.000 0.277 113 P C -0.587 176.741 177.300 0.046 0.000 1.240 113 P CA -0.112 63.028 63.100 0.066 0.000 0.798 113 P CB 0.902 32.512 31.700 -0.150 0.000 0.979 114 T N 1.706 116.312 114.554 0.087 0.000 2.733 114 T HA 0.300 4.650 4.350 -0.000 0.000 0.294 114 T C 0.204 174.942 174.700 0.064 0.000 0.956 114 T CA -0.272 61.865 62.100 0.062 0.000 0.987 114 T CB 0.211 69.120 68.868 0.068 0.000 0.920 114 T HN 0.090 nan 8.240 nan 0.000 0.470 115 V N 3.326 123.257 119.914 0.027 0.000 2.617 115 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 115 V C 0.204 176.309 176.094 0.018 0.000 1.048 115 V CA -0.628 61.684 62.300 0.019 0.000 0.964 115 V CB 1.850 33.646 31.823 -0.045 0.000 1.004 115 V HN 0.897 nan 8.190 nan 0.000 0.466 116 S N 3.757 119.482 115.700 0.043 0.000 2.575 116 S HA 0.633 5.102 4.470 -0.000 0.000 0.278 116 S C -0.794 173.699 174.600 -0.178 0.000 1.139 116 S CA -0.364 57.796 58.200 -0.067 0.000 0.954 116 S CB 1.755 65.007 63.200 0.087 0.000 1.054 116 S HN 0.680 nan 8.310 nan 0.000 0.483 117 I N 2.927 123.269 120.570 -0.379 0.000 2.441 117 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 117 I C -1.848 173.894 176.117 -0.625 0.000 0.994 117 I CA -1.007 60.139 61.300 -0.257 0.000 1.144 117 I CB 0.860 38.869 38.000 0.015 0.000 1.314 117 I HN 0.549 nan 8.210 nan 0.000 0.445 118 F N 7.193 127.117 119.950 -0.043 0.000 2.507 118 F HA 0.538 5.065 4.527 -0.000 0.000 0.328 118 F C -2.285 173.364 175.800 -0.251 0.000 1.136 118 F CA -2.136 55.767 58.000 -0.162 0.000 0.930 118 F CB 1.374 40.303 39.000 -0.118 0.000 1.166 118 F HN 0.264 nan 8.300 nan 0.000 0.436 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.547 174.632 177.300 -0.201 0.000 1.246 119 P CA -1.150 61.685 63.100 -0.442 0.000 0.795 119 P CB 0.130 31.432 31.700 -0.663 0.000 1.006 120 P HA 0.012 nan 4.420 nan 0.000 0.267 120 P C -0.174 177.015 177.300 -0.185 0.000 1.200 120 P CA 0.181 63.098 63.100 -0.305 0.000 0.772 120 P CB 0.141 31.489 31.700 -0.587 0.000 0.855 121 S N 0.588 116.203 115.700 -0.141 0.000 2.580 121 S HA 0.087 4.556 4.470 -0.000 0.000 0.274 121 S C 1.613 176.165 174.600 -0.080 0.000 1.329 121 S CA 0.100 58.245 58.200 -0.091 0.000 1.036 121 S CB 0.876 64.029 63.200 -0.078 0.000 0.919 121 S HN 0.439 nan 8.310 nan 0.000 0.515 122 S N 1.865 117.536 115.700 -0.048 0.000 2.380 122 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 122 S C 1.581 176.161 174.600 -0.033 0.000 1.043 122 S CA 2.007 60.189 58.200 -0.029 0.000 1.038 122 S CB -0.843 62.349 63.200 -0.013 0.000 0.872 122 S HN 0.850 nan 8.310 nan 0.000 0.456 123 E N 0.447 120.625 120.200 -0.037 0.000 2.051 123 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 123 E C 2.368 178.941 176.600 -0.045 0.000 0.991 123 E CA 1.292 57.671 56.400 -0.035 0.000 0.799 123 E CB -0.415 29.264 29.700 -0.035 0.000 0.748 123 E HN 0.717 nan 8.360 nan 0.000 0.449 124 Q N 0.950 120.712 119.800 -0.064 0.000 2.181 124 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 124 Q C 2.165 178.122 176.000 -0.072 0.000 0.980 124 Q CA 0.987 56.745 55.803 -0.076 0.000 0.862 124 Q CB -0.038 28.637 28.738 -0.106 0.000 0.905 124 Q HN 0.310 nan 8.270 nan 0.000 0.429 125 L N -0.328 120.852 121.223 -0.071 0.000 2.291 125 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 125 L C 1.556 178.416 176.870 -0.017 0.000 1.120 125 L CA 0.858 55.670 54.840 -0.047 0.000 0.799 125 L CB -0.035 42.006 42.059 -0.031 0.000 0.925 125 L HN 0.111 nan 8.230 nan 0.000 0.446 126 T N -1.173 113.369 114.554 -0.019 0.000 3.317 126 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 126 T C 1.172 175.864 174.700 -0.012 0.000 1.106 126 T CA 0.786 62.880 62.100 -0.010 0.000 0.986 126 T CB -0.171 68.691 68.868 -0.010 0.000 1.010 126 T HN 0.440 nan 8.240 nan 0.000 0.560 127 S N -1.069 114.621 115.700 -0.017 0.000 2.993 127 S HA 0.490 4.960 4.470 -0.000 0.000 0.257 127 S C 1.492 176.083 174.600 -0.015 0.000 0.997 127 S CA 0.031 58.221 58.200 -0.017 0.000 1.191 127 S CB 0.277 63.463 63.200 -0.023 0.000 1.143 127 S HN 0.509 nan 8.310 nan 0.000 0.655 128 G N 0.528 109.321 108.800 -0.011 0.000 2.199 128 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.254 128 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.254 128 G C 0.478 175.369 174.900 -0.015 0.000 0.982 128 G CA -0.094 45.004 45.100 -0.004 0.000 0.632 128 G HN 1.268 nan 8.290 nan 0.000 0.529 129 G N -0.670 108.107 108.800 -0.037 0.000 2.437 129 G HA2 0.825 4.785 3.960 -0.000 0.000 0.319 129 G HA3 0.825 4.785 3.960 -0.000 0.000 0.319 129 G C -0.253 174.583 174.900 -0.107 0.000 1.158 129 G CA 0.039 45.102 45.100 -0.061 0.000 0.899 129 G HN 1.695 nan 8.290 nan 0.000 0.502 130 A N 0.696 123.430 122.820 -0.143 0.000 2.611 130 A HA 0.657 4.977 4.320 -0.000 0.000 0.282 130 A C -0.357 177.067 177.584 -0.266 0.000 1.114 130 A CA -0.439 51.437 52.037 -0.267 0.000 0.800 130 A CB 1.018 19.819 19.000 -0.332 0.000 1.325 130 A HN 0.702 nan 8.150 nan 0.000 0.411 131 S N 0.773 116.317 115.700 -0.261 0.000 2.451 131 S HA 0.641 5.111 4.470 -0.000 0.000 0.301 131 S C -0.214 174.236 174.600 -0.250 0.000 1.116 131 S CA -0.487 57.571 58.200 -0.237 0.000 1.093 131 S CB 1.551 64.644 63.200 -0.177 0.000 1.017 131 S HN 0.695 nan 8.310 nan 0.000 0.482 132 V N 3.781 123.531 119.914 -0.273 0.000 2.384 132 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 132 V C -0.090 175.943 176.094 -0.101 0.000 1.020 132 V CA -0.678 61.528 62.300 -0.156 0.000 0.850 132 V CB 1.402 33.134 31.823 -0.150 0.000 0.987 132 V HN 0.648 nan 8.190 nan 0.000 0.436 133 V N 5.366 125.319 119.914 0.066 0.000 2.715 133 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 133 V C -0.729 175.468 176.094 0.171 0.000 1.054 133 V CA -0.307 62.026 62.300 0.054 0.000 0.928 133 V CB 1.841 33.531 31.823 -0.222 0.000 1.007 133 V HN 1.029 nan 8.190 nan 0.000 0.437 134 c N 6.915 125.582 118.600 0.111 0.000 2.397 134 c HA 0.735 5.304 4.570 -0.000 0.000 0.325 134 c C -0.900 173.157 174.090 -0.055 0.000 1.201 134 c CA -0.776 55.570 56.329 0.029 0.000 1.377 134 c CB 0.179 42.659 42.510 -0.049 0.000 2.038 134 c HN 0.788 nan 8.230 nan 0.000 0.457 135 F N 5.475 125.525 119.950 0.167 0.000 2.404 135 F HA 0.706 5.233 4.527 -0.000 0.000 0.339 135 F C -0.011 175.823 175.800 0.056 0.000 1.105 135 F CA -0.848 57.222 58.000 0.117 0.000 1.087 135 F CB 1.274 40.380 39.000 0.177 0.000 1.143 135 F HN 0.251 nan 8.300 nan 0.000 0.491 136 L N 4.624 125.996 121.223 0.249 0.000 2.388 136 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 136 L C -0.537 176.517 176.870 0.306 0.000 0.995 136 L CA -0.392 54.546 54.840 0.162 0.000 0.864 136 L CB 0.684 42.731 42.059 -0.021 0.000 1.216 136 L HN 0.456 nan 8.230 nan 0.000 0.430 137 N N 2.716 121.562 118.700 0.245 0.000 2.466 137 N HA 0.346 5.086 4.740 -0.000 0.000 0.294 137 N C -0.340 175.295 175.510 0.209 0.000 1.129 137 N CA -0.604 52.566 53.050 0.200 0.000 0.931 137 N CB 1.318 39.857 38.487 0.088 0.000 1.193 137 N HN 0.442 nan 8.380 nan 0.000 0.500 138 N N 0.730 119.482 118.700 0.087 0.000 2.629 138 N HA -0.215 4.524 4.740 -0.000 0.000 0.278 138 N C -1.044 174.551 175.510 0.142 0.000 1.102 138 N CA 0.895 53.969 53.050 0.041 0.000 0.759 138 N CB -1.207 37.305 38.487 0.042 0.000 0.911 138 N HN 0.442 nan 8.380 nan 0.000 0.553 139 F N -0.744 119.282 119.950 0.127 0.000 2.640 139 F HA 0.839 5.366 4.527 -0.000 0.000 0.324 139 F C -0.816 175.183 175.800 0.331 0.000 1.077 139 F CA -1.391 56.681 58.000 0.121 0.000 0.965 139 F CB 1.359 40.296 39.000 -0.104 0.000 1.351 139 F HN 0.054 nan 8.300 nan 0.000 0.487 140 Y N 1.754 122.367 120.300 0.522 0.000 2.521 140 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 140 Y C -2.980 173.269 175.900 0.581 0.000 1.151 140 Y CA -2.020 56.376 58.100 0.493 0.000 1.054 140 Y CB 2.344 40.963 38.460 0.266 0.000 1.338 140 Y HN 0.570 nan 8.280 nan 0.000 0.453 141 P HA 0.096 nan 4.420 nan 0.000 0.293 141 P C -0.032 177.292 177.300 0.040 0.000 1.298 141 P CA -0.014 62.676 63.100 -0.683 0.000 0.757 141 P CB 1.269 32.633 31.700 -0.560 0.000 1.262 142 K N -0.450 119.808 120.400 -0.237 0.000 2.057 142 K HA -0.090 4.229 4.320 -0.000 0.000 0.207 142 K C 0.192 176.894 176.600 0.170 0.000 1.049 142 K CA 1.093 57.216 56.287 -0.272 0.000 0.931 142 K CB -0.550 31.407 32.500 -0.905 0.000 0.714 142 K HN 0.392 nan 8.250 nan 0.000 0.440 143 D N 1.396 121.815 120.400 0.030 0.000 2.520 143 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 143 D C -0.164 176.265 176.300 0.215 0.000 1.160 143 D CA 1.002 55.042 54.000 0.066 0.000 0.877 143 D CB 0.553 41.339 40.800 -0.024 0.000 1.150 143 D HN 0.274 nan 8.370 nan 0.000 0.494 144 I N 1.979 122.686 120.570 0.228 0.000 2.752 144 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 144 I C -1.668 174.549 176.117 0.168 0.000 1.507 144 I CA -0.646 60.757 61.300 0.172 0.000 1.038 144 I CB 2.063 40.038 38.000 -0.042 0.000 1.390 144 I HN 0.057 nan 8.210 nan 0.000 0.435 145 N N 4.622 123.368 118.700 0.077 0.000 2.342 145 N HA 0.689 5.429 4.740 -0.000 0.000 0.293 145 N C -1.558 173.950 175.510 -0.003 0.000 1.026 145 N CA -0.310 52.783 53.050 0.071 0.000 0.857 145 N CB 2.366 40.884 38.487 0.052 0.000 1.256 145 N HN 0.260 nan 8.380 nan 0.000 0.484 146 V N 2.471 122.381 119.914 -0.006 0.000 2.513 146 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 146 V C -0.172 175.879 176.094 -0.071 0.000 1.035 146 V CA -0.690 61.550 62.300 -0.099 0.000 0.889 146 V CB 1.578 33.319 31.823 -0.137 0.000 0.988 146 V HN 0.567 nan 8.190 nan 0.000 0.440 147 K N 3.193 123.498 120.400 -0.158 0.000 2.427 147 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 147 K C -1.961 174.527 176.600 -0.186 0.000 0.931 147 K CA -0.608 55.633 56.287 -0.077 0.000 0.793 147 K CB 1.787 34.263 32.500 -0.041 0.000 1.211 147 K HN 0.602 nan 8.250 nan 0.000 0.426 148 W N 2.880 124.176 121.300 -0.006 0.000 2.551 148 W HA 0.447 5.106 4.660 -0.000 0.000 0.330 148 W C -0.395 176.109 176.519 -0.024 0.000 1.063 148 W CA -0.516 56.827 57.345 -0.003 0.000 1.222 148 W CB 1.637 31.105 29.460 0.013 0.000 1.349 148 W HN 0.271 nan 8.180 nan 0.000 0.536 149 K N 3.939 124.460 120.400 0.202 0.000 2.507 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 149 K C -1.058 175.535 176.600 -0.012 0.000 0.943 149 K CA -0.710 55.614 56.287 0.062 0.000 0.808 149 K CB 1.817 34.313 32.500 -0.007 0.000 1.142 149 K HN 0.352 nan 8.250 nan 0.000 0.426 150 I N 3.258 123.765 120.570 -0.106 0.000 2.306 150 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 150 I C -0.365 175.591 176.117 -0.268 0.000 1.036 150 I CA -0.324 60.780 61.300 -0.325 0.000 1.221 150 I CB 0.906 38.645 38.000 -0.434 0.000 1.385 150 I HN 0.669 nan 8.210 nan 0.000 0.472 151 D N 5.591 125.827 120.400 -0.273 0.000 2.699 151 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 151 D C 1.199 177.443 176.300 -0.094 0.000 1.136 151 D CA 1.428 55.337 54.000 -0.151 0.000 0.668 151 D CB -0.844 39.920 40.800 -0.059 0.000 1.060 151 D HN 1.131 nan 8.370 nan 0.000 0.429 152 G N -0.700 108.044 108.800 -0.094 0.000 2.245 152 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 152 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 152 G C 0.400 175.273 174.900 -0.044 0.000 0.985 152 G CA 0.806 45.870 45.100 -0.059 0.000 0.625 152 G HN 0.870 nan 8.290 nan 0.000 0.536 153 S N 0.511 116.181 115.700 -0.050 0.000 2.475 153 S HA 0.507 4.977 4.470 -0.000 0.000 0.281 153 S C 0.335 174.921 174.600 -0.024 0.000 1.198 153 S CA -0.047 58.133 58.200 -0.033 0.000 1.063 153 S CB 1.121 64.302 63.200 -0.032 0.000 0.972 153 S HN 0.468 nan 8.310 nan 0.000 0.486 154 E N 2.145 122.344 120.200 -0.001 0.000 2.422 154 E HA 0.161 4.511 4.350 -0.000 0.000 0.260 154 E C -0.298 176.322 176.600 0.033 0.000 1.108 154 E CA -0.107 56.310 56.400 0.028 0.000 0.943 154 E CB 0.493 30.210 29.700 0.029 0.000 0.961 154 E HN 0.426 nan 8.360 nan 0.000 0.443 155 R N 1.442 121.988 120.500 0.076 0.000 2.532 155 R HA 0.144 4.484 4.340 -0.000 0.000 0.297 155 R C -0.127 176.221 176.300 0.080 0.000 0.984 155 R CA -0.065 56.069 56.100 0.057 0.000 0.884 155 R CB 1.044 31.371 30.300 0.045 0.000 1.182 155 R HN 0.613 nan 8.270 nan 0.000 0.442 156 Q N 1.599 121.427 119.800 0.047 0.000 2.388 156 Q HA 0.159 4.499 4.340 -0.000 0.000 0.204 156 Q C 0.061 176.081 176.000 0.033 0.000 0.946 156 Q CA 0.123 55.958 55.803 0.053 0.000 0.880 156 Q CB 0.057 28.820 28.738 0.041 0.000 0.997 156 Q HN 0.646 nan 8.270 nan 0.000 0.552 157 N N 0.539 119.246 118.700 0.011 0.000 2.479 157 N HA 0.080 4.820 4.740 -0.000 0.000 0.257 157 N C 0.816 176.307 175.510 -0.032 0.000 1.232 157 N CA 1.129 54.177 53.050 -0.003 0.000 0.920 157 N CB 0.960 39.445 38.487 -0.004 0.000 1.105 157 N HN 0.411 nan 8.380 nan 0.000 0.444 158 G N -0.658 108.120 108.800 -0.037 0.000 2.176 158 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 158 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 158 G C -0.323 174.515 174.900 -0.104 0.000 0.979 158 G CA 0.248 45.305 45.100 -0.072 0.000 0.641 158 G HN 0.604 nan 8.290 nan 0.000 0.530 159 V N 1.391 121.266 119.914 -0.066 0.000 2.461 159 V HA 0.625 4.745 4.120 -0.000 0.000 0.275 159 V C 0.557 176.657 176.094 0.010 0.000 1.047 159 V CA -0.283 61.989 62.300 -0.047 0.000 0.955 159 V CB 1.705 33.562 31.823 0.056 0.000 0.988 159 V HN 0.430 nan 8.190 nan 0.000 0.471 160 L N 6.211 127.436 121.223 0.004 0.000 2.342 160 L HA 0.561 4.900 4.340 -0.000 0.000 0.276 160 L C -0.306 176.593 176.870 0.049 0.000 0.997 160 L CA -0.151 54.707 54.840 0.030 0.000 0.838 160 L CB 0.959 43.018 42.059 -0.000 0.000 1.224 160 L HN 0.685 nan 8.230 nan 0.000 0.416 161 N N 2.671 121.417 118.700 0.077 0.000 2.405 161 N HA 0.551 5.291 4.740 -0.000 0.000 0.299 161 N C -1.348 174.202 175.510 0.066 0.000 1.075 161 N CA -0.516 52.546 53.050 0.020 0.000 0.884 161 N CB 1.998 40.510 38.487 0.043 0.000 1.194 161 N HN 0.389 nan 8.380 nan 0.000 0.491 162 S N 1.147 116.812 115.700 -0.058 0.000 2.540 162 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 162 S C -1.843 172.771 174.600 0.022 0.000 1.123 162 S CA -0.657 57.608 58.200 0.107 0.000 0.907 162 S CB 0.883 64.145 63.200 0.104 0.000 1.081 162 S HN 0.485 nan 8.310 nan 0.000 0.476 163 W N 2.798 124.167 121.300 0.115 0.000 2.689 163 W HA 0.409 5.069 4.660 -0.000 0.000 0.340 163 W C 0.320 176.908 176.519 0.116 0.000 1.060 163 W CA -0.672 56.749 57.345 0.127 0.000 1.218 163 W CB 1.987 31.506 29.460 0.098 0.000 1.410 163 W HN 0.793 nan 8.180 nan 0.000 0.528 164 T N -1.269 113.494 114.554 0.347 0.000 2.912 164 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 164 T C 0.005 174.888 174.700 0.304 0.000 0.989 164 T CA -0.700 61.544 62.100 0.240 0.000 0.995 164 T CB 1.820 70.773 68.868 0.142 0.000 1.077 164 T HN 0.190 nan 8.240 nan 0.000 0.531 165 D N 0.435 120.958 120.400 0.205 0.000 2.398 165 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 165 D C 0.299 176.665 176.300 0.109 0.000 1.227 165 D CA -0.263 53.862 54.000 0.209 0.000 0.980 165 D CB 0.610 41.480 40.800 0.117 0.000 1.106 165 D HN 0.653 nan 8.370 nan 0.000 0.493 166 Q N 0.915 120.704 119.800 -0.018 0.000 2.300 166 Q HA -0.046 4.293 4.340 -0.000 0.000 0.280 166 Q C -0.443 175.417 176.000 -0.234 0.000 1.033 166 Q CA 0.017 55.536 55.803 -0.472 0.000 0.903 166 Q CB 0.632 29.104 28.738 -0.443 0.000 1.195 166 Q HN 0.269 nan 8.270 nan 0.000 0.386 167 D N 1.741 121.984 120.400 -0.260 0.000 2.348 167 D HA -0.012 4.628 4.640 -0.000 0.000 0.253 167 D C 0.636 176.865 176.300 -0.120 0.000 1.161 167 D CA 0.166 54.081 54.000 -0.142 0.000 0.876 167 D CB 1.167 41.889 40.800 -0.129 0.000 1.160 167 D HN 0.706 nan 8.370 nan 0.000 0.459 168 S N 3.337 118.994 115.700 -0.071 0.000 2.481 168 S HA -0.068 4.401 4.470 -0.000 0.000 0.231 168 S C 1.461 176.031 174.600 -0.050 0.000 0.996 168 S CA 0.484 58.654 58.200 -0.051 0.000 0.942 168 S CB 0.220 63.407 63.200 -0.022 0.000 0.768 168 S HN 0.432 nan 8.310 nan 0.000 0.520 169 K N 1.499 121.867 120.400 -0.053 0.000 2.021 169 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 169 K C 1.150 177.716 176.600 -0.056 0.000 1.047 169 K CA 1.579 57.838 56.287 -0.046 0.000 0.943 169 K CB -0.096 32.380 32.500 -0.040 0.000 0.725 169 K HN 0.614 nan 8.250 nan 0.000 0.439 170 D N -1.998 118.359 120.400 -0.073 0.000 2.500 170 D HA 0.088 4.728 4.640 -0.000 0.000 0.217 170 D C -0.162 176.068 176.300 -0.117 0.000 1.159 170 D CA -0.069 53.883 54.000 -0.079 0.000 0.828 170 D CB 0.722 41.486 40.800 -0.060 0.000 1.039 170 D HN -0.121 nan 8.370 nan 0.000 0.512 171 S N -0.565 115.052 115.700 -0.140 0.000 3.586 171 S HA -0.160 4.310 4.470 -0.000 0.000 0.309 171 S C 0.522 174.993 174.600 -0.215 0.000 1.195 171 S CA 1.042 59.128 58.200 -0.190 0.000 0.895 171 S CB -2.373 60.706 63.200 -0.202 0.000 0.983 171 S HN 0.838 nan 8.310 nan 0.000 0.563 172 T N -1.410 113.026 114.554 -0.197 0.000 2.910 172 T HA 0.784 5.134 4.350 -0.000 0.000 0.279 172 T C -0.405 174.068 174.700 -0.379 0.000 0.989 172 T CA -0.608 61.398 62.100 -0.156 0.000 0.968 172 T CB 1.104 69.931 68.868 -0.070 0.000 1.135 172 T HN 0.162 nan 8.240 nan 0.000 0.562 173 Y N -0.926 119.198 120.300 -0.293 0.000 2.536 173 Y HA 0.670 5.219 4.550 -0.000 0.000 0.347 173 Y C 0.399 175.932 175.900 -0.612 0.000 1.000 173 Y CA -0.859 57.012 58.100 -0.382 0.000 1.051 173 Y CB 2.726 40.943 38.460 -0.406 0.000 1.259 173 Y HN 0.759 nan 8.280 nan 0.000 0.468 174 S N 2.727 118.380 115.700 -0.078 0.000 2.599 174 S HA 0.716 5.185 4.470 -0.000 0.000 0.294 174 S C -1.357 173.321 174.600 0.131 0.000 1.094 174 S CA -0.815 57.401 58.200 0.027 0.000 0.931 174 S CB 1.777 65.000 63.200 0.039 0.000 1.093 174 S HN 0.601 nan 8.310 nan 0.000 0.488 175 M N 2.246 121.951 119.600 0.175 0.000 2.421 175 M HA 0.452 4.932 4.480 -0.000 0.000 0.287 175 M C -1.590 174.710 176.300 0.000 0.000 1.183 175 M CA -0.362 54.869 55.300 -0.115 0.000 0.916 175 M CB 2.133 34.462 32.600 -0.452 0.000 1.701 175 M HN 0.675 nan 8.290 nan 0.000 0.470 176 S N 2.047 117.723 115.700 -0.041 0.000 2.473 176 S HA 0.674 5.143 4.470 -0.000 0.000 0.307 176 S C -1.212 173.362 174.600 -0.042 0.000 1.094 176 S CA -0.329 57.923 58.200 0.086 0.000 1.070 176 S CB 1.488 64.818 63.200 0.216 0.000 1.019 176 S HN 0.692 nan 8.310 nan 0.000 0.480 177 S N 3.297 118.998 115.700 0.003 0.000 2.659 177 S HA 0.627 5.097 4.470 -0.000 0.000 0.312 177 S C -1.055 173.662 174.600 0.195 0.000 1.114 177 S CA -0.426 57.842 58.200 0.113 0.000 1.063 177 S CB 1.018 64.337 63.200 0.199 0.000 0.996 177 S HN 0.746 nan 8.310 nan 0.000 0.478 178 T N 5.242 119.836 114.554 0.066 0.000 2.786 178 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 178 T C -0.894 173.656 174.700 -0.251 0.000 0.992 178 T CA -0.411 61.645 62.100 -0.073 0.000 0.954 178 T CB 1.043 69.857 68.868 -0.090 0.000 0.934 178 T HN 0.534 nan 8.240 nan 0.000 0.440 179 L N 4.216 125.105 121.223 -0.557 0.000 2.262 179 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 179 L C -0.204 176.420 176.870 -0.411 0.000 1.035 179 L CA 0.173 54.593 54.840 -0.700 0.000 0.820 179 L CB 0.773 42.011 42.059 -1.368 0.000 1.204 179 L HN 0.541 nan 8.230 nan 0.000 0.424 180 T N 7.133 121.528 114.554 -0.264 0.000 2.795 180 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 180 T C -0.442 174.179 174.700 -0.133 0.000 0.980 180 T CA -0.341 61.651 62.100 -0.180 0.000 1.012 180 T CB 0.786 69.578 68.868 -0.127 0.000 0.936 180 T HN 0.642 nan 8.240 nan 0.000 0.457 181 L N 0.202 121.363 121.223 -0.104 0.000 2.600 181 L HA 0.826 5.166 4.340 -0.000 0.000 0.257 181 L C 0.134 176.994 176.870 -0.017 0.000 1.048 181 L CA -1.440 53.375 54.840 -0.041 0.000 0.869 181 L CB 1.502 43.560 42.059 -0.001 0.000 1.482 181 L HN 0.579 nan 8.230 nan 0.000 0.408 182 T N -2.765 111.801 114.554 0.020 0.000 2.813 182 T HA 0.175 4.524 4.350 -0.000 0.000 0.297 182 T C 0.798 175.543 174.700 0.074 0.000 1.036 182 T CA -0.039 62.079 62.100 0.030 0.000 1.044 182 T CB 1.363 70.252 68.868 0.035 0.000 0.993 182 T HN 0.912 nan 8.240 nan 0.000 0.535 183 K N 0.420 120.858 120.400 0.063 0.000 2.097 183 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 183 K C 1.417 178.108 176.600 0.152 0.000 1.049 183 K CA 1.684 58.037 56.287 0.111 0.000 0.933 183 K CB -0.226 32.315 32.500 0.068 0.000 0.717 183 K HN 0.645 nan 8.250 nan 0.000 0.442 184 D N 0.883 121.345 120.400 0.104 0.000 2.084 184 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 184 D C 1.750 178.124 176.300 0.124 0.000 0.990 184 D CA 1.261 55.316 54.000 0.091 0.000 0.826 184 D CB -0.194 40.643 40.800 0.061 0.000 0.971 184 D HN 0.384 nan 8.370 nan 0.000 0.453 185 E N -0.120 120.168 120.200 0.146 0.000 2.058 185 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 185 E C 2.110 178.893 176.600 0.306 0.000 0.997 185 E CA 0.837 57.359 56.400 0.204 0.000 0.801 185 E CB -0.268 29.526 29.700 0.157 0.000 0.746 185 E HN 0.293 nan 8.360 nan 0.000 0.450 186 Y N 1.873 122.267 120.300 0.157 0.000 2.128 186 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 186 Y C 1.430 177.477 175.900 0.244 0.000 1.154 186 Y CA 1.637 59.852 58.100 0.192 0.000 1.149 186 Y CB 0.059 38.542 38.460 0.038 0.000 0.976 186 Y HN -0.034 nan 8.280 nan 0.000 0.505 187 E N -0.135 120.119 120.200 0.090 0.000 2.416 187 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 187 E C 1.598 178.183 176.600 -0.025 0.000 1.091 187 E CA -0.116 56.275 56.400 -0.015 0.000 0.889 187 E CB 0.041 29.777 29.700 0.060 0.000 1.015 187 E HN 0.396 nan 8.360 nan 0.000 0.479 188 R N -0.094 120.407 120.500 0.002 0.000 2.335 188 R HA 0.089 4.429 4.340 -0.000 0.000 0.210 188 R C -0.185 175.841 176.300 -0.457 0.000 0.892 188 R CA 0.263 56.259 56.100 -0.173 0.000 1.048 188 R CB 0.457 30.668 30.300 -0.148 0.000 1.067 188 R HN 0.141 nan 8.270 nan 0.000 0.524 189 H N -1.930 117.084 119.070 -0.092 0.000 2.908 189 H HA 0.276 4.832 4.556 -0.000 0.000 0.350 189 H C -0.105 175.104 175.328 -0.199 0.000 1.217 189 H CA -0.673 55.272 56.048 -0.172 0.000 1.168 189 H CB 1.355 30.958 29.762 -0.266 0.000 1.891 189 H HN 0.065 nan 8.280 nan 0.000 0.566 190 N N -1.278 117.341 118.700 -0.134 0.000 2.218 190 N HA 0.063 4.803 4.740 -0.000 0.000 0.224 190 N C -0.355 175.029 175.510 -0.210 0.000 1.248 190 N CA -0.099 52.887 53.050 -0.107 0.000 0.875 190 N CB 1.004 39.453 38.487 -0.064 0.000 1.165 190 N HN 0.221 nan 8.380 nan 0.000 0.485 191 S N 0.235 115.688 115.700 -0.411 0.000 2.429 191 S HA 0.394 4.864 4.470 -0.000 0.000 0.302 191 S C -1.680 172.477 174.600 -0.739 0.000 1.115 191 S CA -0.507 57.440 58.200 -0.422 0.000 1.095 191 S CB 0.178 63.227 63.200 -0.250 0.000 0.987 191 S HN 0.253 nan 8.310 nan 0.000 0.474 192 Y N 2.728 122.767 120.300 -0.434 0.000 2.326 192 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 192 Y C 0.646 176.461 175.900 -0.141 0.000 0.962 192 Y CA -0.672 57.254 58.100 -0.290 0.000 1.167 192 Y CB 2.074 40.273 38.460 -0.434 0.000 1.148 192 Y HN 0.461 nan 8.280 nan 0.000 0.463 193 T N 2.332 116.939 114.554 0.090 0.000 2.912 193 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 193 T C -1.255 173.352 174.700 -0.154 0.000 1.030 193 T CA -0.609 61.488 62.100 -0.005 0.000 1.020 193 T CB 1.429 70.262 68.868 -0.059 0.000 1.056 193 T HN 0.725 nan 8.240 nan 0.000 0.480 194 c N 3.877 122.268 118.600 -0.349 0.000 2.386 194 c HA 0.508 5.078 4.570 -0.000 0.000 0.318 194 c C -0.324 173.512 174.090 -0.423 0.000 1.128 194 c CA -0.557 55.334 56.329 -0.730 0.000 1.438 194 c CB -1.050 40.954 42.510 -0.842 0.000 1.987 194 c HN 0.897 nan 8.230 nan 0.000 0.426 195 E N 3.345 123.329 120.200 -0.360 0.000 2.231 195 E HA 0.650 5.000 4.350 -0.000 0.000 0.277 195 E C -0.367 176.105 176.600 -0.213 0.000 0.999 195 E CA -0.320 55.947 56.400 -0.220 0.000 0.827 195 E CB 1.997 31.611 29.700 -0.144 0.000 1.101 195 E HN 0.817 nan 8.360 nan 0.000 0.393 196 A N 2.237 124.960 122.820 -0.162 0.000 2.343 196 A HA 0.463 4.782 4.320 -0.000 0.000 0.308 196 A C -0.577 176.955 177.584 -0.087 0.000 1.092 196 A CA -0.661 51.286 52.037 -0.150 0.000 0.751 196 A CB 1.425 20.310 19.000 -0.193 0.000 1.203 196 A HN 0.462 nan 8.150 nan 0.000 0.452 197 T N 2.487 117.009 114.554 -0.054 0.000 2.756 197 T HA 0.532 4.881 4.350 -0.000 0.000 0.290 197 T C -0.824 173.905 174.700 0.048 0.000 0.985 197 T CA 0.228 62.323 62.100 -0.008 0.000 0.955 197 T CB 0.121 68.984 68.868 -0.010 0.000 0.930 197 T HN 0.726 nan 8.240 nan 0.000 0.451 198 H N 1.184 120.210 119.070 -0.073 0.000 2.768 198 H HA 0.389 4.945 4.556 -0.000 0.000 0.371 198 H C 0.973 176.289 175.328 -0.020 0.000 1.151 198 H CA -0.937 55.073 56.048 -0.063 0.000 1.165 198 H CB 1.625 31.328 29.762 -0.098 0.000 1.722 198 H HN 0.443 nan 8.280 nan 0.000 0.543 199 K N 0.950 121.063 120.400 -0.477 0.000 2.228 199 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 199 K C 0.760 177.277 176.600 -0.137 0.000 1.045 199 K CA 1.899 58.012 56.287 -0.290 0.000 0.931 199 K CB -0.168 32.129 32.500 -0.338 0.000 0.727 199 K HN 0.748 nan 8.250 nan 0.000 0.458 200 T N -2.029 112.487 114.554 -0.064 0.000 3.284 200 T HA 0.067 4.417 4.350 -0.000 0.000 0.252 200 T C 0.281 175.024 174.700 0.071 0.000 1.144 200 T CA 0.000 62.153 62.100 0.089 0.000 1.021 200 T CB 0.033 69.054 68.868 0.255 0.000 0.984 200 T HN 0.080 nan 8.240 nan 0.000 0.545 201 S N -0.264 115.459 115.700 0.038 0.000 2.579 201 S HA 0.369 4.839 4.470 -0.000 0.000 0.290 201 S C 0.884 175.490 174.600 0.010 0.000 1.123 201 S CA -0.046 58.170 58.200 0.027 0.000 0.894 201 S CB 0.999 64.220 63.200 0.035 0.000 1.095 201 S HN 0.391 nan 8.310 nan 0.000 0.450 202 T N 0.989 115.546 114.554 0.005 0.000 2.812 202 T HA 0.108 4.458 4.350 -0.000 0.000 0.264 202 T C 1.026 175.724 174.700 -0.003 0.000 1.042 202 T CA 1.099 63.198 62.100 -0.002 0.000 1.140 202 T CB -0.700 68.167 68.868 -0.002 0.000 0.870 202 T HN 0.966 nan 8.240 nan 0.000 0.445 203 S N 3.619 119.318 115.700 -0.002 0.000 2.545 203 S HA 0.494 4.964 4.470 -0.000 0.000 0.275 203 S C -2.515 172.080 174.600 -0.009 0.000 1.299 203 S CA -1.571 56.625 58.200 -0.007 0.000 1.048 203 S CB 0.777 63.973 63.200 -0.006 0.000 0.938 203 S HN 0.335 nan 8.310 nan 0.000 0.496 204 P HA 0.313 nan 4.420 nan 0.000 0.274 204 P C -0.615 176.663 177.300 -0.036 0.000 1.231 204 P CA -0.547 62.535 63.100 -0.029 0.000 0.790 204 P CB 0.557 32.232 31.700 -0.041 0.000 0.951 205 I N 1.759 122.301 120.570 -0.047 0.000 2.441 205 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 205 I C 0.304 176.374 176.117 -0.077 0.000 1.049 205 I CA -0.450 60.818 61.300 -0.053 0.000 1.381 205 I CB 1.029 38.994 38.000 -0.059 0.000 1.409 205 I HN 0.046 nan 8.210 nan 0.000 0.523 206 V N 6.754 126.629 119.914 -0.065 0.000 2.823 206 V HA 0.540 4.659 4.120 -0.000 0.000 0.312 206 V C -0.311 175.745 176.094 -0.064 0.000 1.072 206 V CA -0.847 61.406 62.300 -0.077 0.000 0.937 206 V CB 2.351 34.137 31.823 -0.063 0.000 1.013 206 V HN 0.642 nan 8.190 nan 0.000 0.430 207 K N 2.123 122.479 120.400 -0.074 0.000 2.565 207 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 207 K C -1.154 175.444 176.600 -0.002 0.000 0.956 207 K CA -0.360 55.904 56.287 -0.038 0.000 0.809 207 K CB 2.359 34.827 32.500 -0.053 0.000 1.267 207 K HN 0.964 nan 8.250 nan 0.000 0.438 208 S N 1.335 117.070 115.700 0.059 0.000 2.688 208 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 208 S C -1.059 173.684 174.600 0.240 0.000 1.175 208 S CA -0.982 57.289 58.200 0.119 0.000 0.818 208 S CB 1.334 64.535 63.200 0.001 0.000 1.157 208 S HN 0.559 nan 8.310 nan 0.000 0.482 209 F N -1.071 118.942 119.950 0.105 0.000 2.779 209 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 209 F C -0.381 175.511 175.800 0.153 0.000 1.164 209 F CA -1.027 57.035 58.000 0.105 0.000 0.924 209 F CB 0.528 39.588 39.000 0.099 0.000 1.348 209 F HN 0.502 nan 8.300 nan 0.000 0.467 210 N N 0.065 118.912 118.700 0.244 0.000 3.189 210 N HA 0.402 5.142 4.740 -0.000 0.000 0.204 210 N C 0.353 176.021 175.510 0.263 0.000 1.231 210 N CA 0.035 53.158 53.050 0.121 0.000 1.130 210 N CB 0.657 39.187 38.487 0.071 0.000 1.393 210 N HN 0.686 nan 8.380 nan 0.000 0.540 211 R N -0.341 120.295 120.500 0.227 0.000 2.366 211 R HA 0.170 4.510 4.340 -0.000 0.000 0.223 211 R C -0.543 175.844 176.300 0.145 0.000 0.861 211 R CA -0.147 56.075 56.100 0.204 0.000 1.226 211 R CB 0.613 30.985 30.300 0.120 0.000 1.693 211 R HN 0.384 nan 8.270 nan 0.000 0.451 212 N N 0.000 118.773 118.700 0.122 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.101 53.050 0.085 0.000 0.885 212 N CB 0.000 38.524 38.487 0.062 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667