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 1ws5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.967 174.900 0.112 0.000 0.946 1 G CA 0.000 45.145 45.100 0.075 0.000 0.502 2 K N 0.534 120.993 120.400 0.099 0.000 2.248 2 K HA 0.654 4.974 4.320 -0.000 0.000 0.281 2 K C 0.432 177.088 176.600 0.094 0.000 1.054 2 K CA -0.167 56.209 56.287 0.148 0.000 0.903 2 K CB 0.979 33.619 32.500 0.234 0.000 1.077 2 K HN 0.784 nan 8.250 nan 0.000 0.474 3 A N 4.021 126.892 122.820 0.084 0.000 2.386 3 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 3 A C -0.546 177.104 177.584 0.110 0.000 1.082 3 A CA -0.335 51.716 52.037 0.024 0.000 0.789 3 A CB -0.069 18.955 19.000 0.040 0.000 1.025 3 A HN 0.741 nan 8.150 nan 0.000 0.490 4 F N -0.869 119.040 119.950 -0.068 0.000 2.645 4 F HA 0.758 5.285 4.527 -0.000 0.000 0.310 4 F C -1.244 174.554 175.800 -0.004 0.000 1.102 4 F CA -1.227 56.712 58.000 -0.101 0.000 0.952 4 F CB 1.934 40.635 39.000 -0.499 0.000 1.326 4 F HN 0.404 nan 8.300 nan 0.000 0.456 5 D N 1.571 122.115 120.400 0.239 0.000 2.365 5 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 5 D C -0.489 176.035 176.300 0.373 0.000 1.368 5 D CA -0.246 53.898 54.000 0.240 0.000 1.001 5 D CB 1.214 42.111 40.800 0.162 0.000 1.364 5 D HN 0.590 nan 8.370 nan 0.000 0.577 6 D N 2.112 122.823 120.400 0.518 0.000 2.224 6 D HA 0.202 4.842 4.640 -0.000 0.000 0.205 6 D C 1.371 177.788 176.300 0.196 0.000 0.965 6 D CA 1.575 55.867 54.000 0.486 0.000 0.852 6 D CB 0.075 41.285 40.800 0.684 0.000 0.947 6 D HN 0.755 nan 8.370 nan 0.000 0.494 7 G N 0.004 108.763 108.800 -0.069 0.000 2.627 7 G HA2 0.132 4.092 3.960 -0.000 0.000 0.214 7 G HA3 0.132 4.092 3.960 -0.000 0.000 0.214 7 G C -0.614 173.637 174.900 -1.082 0.000 1.331 7 G CA -0.321 44.426 45.100 -0.588 0.000 0.891 7 G HN 0.517 nan 8.290 nan 0.000 0.539 8 A N -0.772 121.386 122.820 -1.104 0.000 2.324 8 A HA 0.968 5.288 4.320 -0.000 0.000 0.330 8 A C -0.541 176.482 177.584 -0.935 0.000 1.165 8 A CA -0.189 51.346 52.037 -0.836 0.000 0.813 8 A CB 0.916 19.603 19.000 -0.522 0.000 1.197 8 A HN 1.300 nan 8.150 nan 0.000 0.484 9 F N -0.599 119.125 119.950 -0.377 0.000 2.953 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.360 9 F C 1.598 177.336 175.800 -0.104 0.000 1.249 9 F CA -0.195 57.639 58.000 -0.277 0.000 1.063 9 F CB 0.928 39.724 39.000 -0.341 0.000 1.500 9 F HN 0.453 nan 8.300 nan 0.000 0.517 10 T N -0.555 114.115 114.554 0.194 0.000 3.054 10 T HA 0.465 4.815 4.350 -0.000 0.000 0.259 10 T C 0.424 175.247 174.700 0.206 0.000 1.092 10 T CA 0.866 63.058 62.100 0.153 0.000 1.121 10 T CB 0.035 68.994 68.868 0.152 0.000 0.912 10 T HN 0.837 nan 8.240 nan 0.000 0.489 11 G N 0.419 109.345 108.800 0.210 0.000 2.340 11 G HA2 0.471 4.431 3.960 -0.000 0.000 0.299 11 G HA3 0.471 4.431 3.960 -0.000 0.000 0.299 11 G C -2.239 172.732 174.900 0.119 0.000 1.291 11 G CA -0.886 44.350 45.100 0.226 0.000 0.841 11 G HN 0.056 nan 8.290 nan 0.000 0.500 12 I N 0.547 121.159 120.570 0.070 0.000 2.436 12 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 12 I C 0.857 176.862 176.117 -0.186 0.000 1.010 12 I CA -0.586 60.677 61.300 -0.061 0.000 1.098 12 I CB 1.755 39.784 38.000 0.049 0.000 1.266 12 I HN 0.736 nan 8.210 nan 0.000 0.434 13 R N 2.537 122.844 120.500 -0.322 0.000 2.164 13 R HA 0.238 4.578 4.340 -0.000 0.000 0.198 13 R C 0.202 176.375 176.300 -0.212 0.000 1.028 13 R CA 0.300 56.240 56.100 -0.268 0.000 1.083 13 R CB 0.969 31.073 30.300 -0.326 0.000 1.026 13 R HN 0.668 nan 8.270 nan 0.000 0.514 14 E N 0.343 120.362 120.200 -0.301 0.000 2.372 14 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 14 E C -1.561 174.775 176.600 -0.441 0.000 0.946 14 E CA -0.492 55.714 56.400 -0.325 0.000 0.769 14 E CB 1.870 31.408 29.700 -0.270 0.000 1.230 14 E HN -0.039 nan 8.360 nan 0.000 0.442 15 I N 3.321 123.602 120.570 -0.481 0.000 2.418 15 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 15 I C -0.806 174.994 176.117 -0.527 0.000 1.008 15 I CA -0.905 60.026 61.300 -0.615 0.000 1.104 15 I CB 1.742 39.300 38.000 -0.737 0.000 1.264 15 I HN 0.346 nan 8.210 nan 0.000 0.438 16 N N 7.784 126.149 118.700 -0.558 0.000 2.443 16 N HA 0.622 5.362 4.740 -0.000 0.000 0.269 16 N C -1.220 174.035 175.510 -0.425 0.000 0.985 16 N CA -0.448 52.352 53.050 -0.417 0.000 0.921 16 N CB 2.435 40.713 38.487 -0.349 0.000 1.195 16 N HN 0.375 nan 8.380 nan 0.000 0.492 17 L N -0.556 120.490 121.223 -0.295 0.000 2.359 17 L HA 0.826 5.165 4.340 -0.000 0.000 0.256 17 L C -0.043 176.770 176.870 -0.095 0.000 1.026 17 L CA -0.941 53.795 54.840 -0.174 0.000 0.828 17 L CB 1.578 43.615 42.059 -0.036 0.000 1.406 17 L HN 0.381 nan 8.230 nan 0.000 0.413 18 S N -0.210 115.458 115.700 -0.054 0.000 2.568 18 S HA 0.938 5.408 4.470 -0.000 0.000 0.293 18 S C -1.079 173.600 174.600 0.131 0.000 1.089 18 S CA -0.435 57.777 58.200 0.019 0.000 0.945 18 S CB 1.661 64.828 63.200 -0.055 0.000 1.077 18 S HN 1.396 nan 8.310 nan 0.000 0.485 19 Y N -0.616 119.771 120.300 0.145 0.000 2.670 19 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 19 Y C -1.520 174.648 175.900 0.447 0.000 1.185 19 Y CA -1.206 57.068 58.100 0.290 0.000 1.053 19 Y CB 1.052 39.631 38.460 0.198 0.000 1.298 19 Y HN 0.732 nan 8.280 nan 0.000 0.459 20 N N 1.699 120.628 118.700 0.382 0.000 2.448 20 N HA 0.178 4.918 4.740 -0.000 0.000 0.279 20 N C 0.086 175.735 175.510 0.231 0.000 1.025 20 N CA -0.517 52.610 53.050 0.128 0.000 0.898 20 N CB 1.970 40.523 38.487 0.110 0.000 1.303 20 N HN 0.967 nan 8.380 nan 0.000 0.495 21 K N 1.861 122.379 120.400 0.196 0.000 2.360 21 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 21 K C 0.060 176.735 176.600 0.124 0.000 1.046 21 K CA 1.211 57.650 56.287 0.253 0.000 0.940 21 K CB 0.299 32.933 32.500 0.224 0.000 0.748 21 K HN 0.329 nan 8.250 nan 0.000 0.465 22 E N 0.760 121.003 120.200 0.072 0.000 2.481 22 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 22 E C 1.029 177.626 176.600 -0.005 0.000 1.027 22 E CA 0.884 57.300 56.400 0.026 0.000 0.900 22 E CB 1.056 30.763 29.700 0.011 0.000 0.993 22 E HN 0.647 nan 8.360 nan 0.000 0.482 23 T N -2.631 111.928 114.554 0.008 0.000 3.216 23 T HA 0.714 5.064 4.350 -0.000 0.000 0.167 23 T C 0.665 175.290 174.700 -0.125 0.000 0.905 23 T CA 0.356 62.383 62.100 -0.121 0.000 1.042 23 T CB 0.538 69.319 68.868 -0.145 0.000 1.787 23 T HN 0.045 nan 8.240 nan 0.000 0.355 24 A N -0.130 122.687 122.820 -0.006 0.000 2.506 24 A HA 0.707 5.027 4.320 -0.000 0.000 0.305 24 A C -1.568 176.232 177.584 0.360 0.000 1.166 24 A CA -1.007 51.092 52.037 0.103 0.000 0.638 24 A CB -0.028 18.922 19.000 -0.084 0.000 1.336 24 A HN 0.597 nan 8.150 nan 0.000 0.493 25 I N 1.093 121.829 120.570 0.277 0.000 2.529 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.284 25 I C 1.306 177.463 176.117 0.067 0.000 1.082 25 I CA 0.777 62.198 61.300 0.202 0.000 1.406 25 I CB 1.292 39.358 38.000 0.110 0.000 1.405 25 I HN 0.843 nan 8.210 nan 0.000 0.548 26 G N 4.851 113.436 108.800 -0.359 0.000 2.529 26 G HA2 0.095 4.055 3.960 -0.000 0.000 0.220 26 G HA3 0.095 4.055 3.960 -0.000 0.000 0.220 26 G C -0.056 174.538 174.900 -0.510 0.000 1.976 26 G CA -0.171 44.380 45.100 -0.915 0.000 0.789 26 G HN 0.528 nan 8.290 nan 0.000 0.695 27 D N 0.056 120.154 120.400 -0.503 0.000 2.362 27 D HA 0.433 5.073 4.640 -0.000 0.000 0.242 27 D C -1.402 174.845 176.300 -0.088 0.000 1.132 27 D CA 0.433 54.280 54.000 -0.256 0.000 0.907 27 D CB 2.049 42.708 40.800 -0.234 0.000 1.195 27 D HN 0.017 nan 8.370 nan 0.000 0.429 28 F N 1.159 120.944 119.950 -0.275 0.000 2.607 28 F HA 0.191 4.718 4.527 -0.000 0.000 0.322 28 F C -1.215 174.404 175.800 -0.303 0.000 1.176 28 F CA -0.506 57.328 58.000 -0.277 0.000 0.977 28 F CB 1.599 40.445 39.000 -0.258 0.000 1.242 28 F HN 0.044 nan 8.300 nan 0.000 0.465 29 Q N 5.356 124.647 119.800 -0.849 0.000 2.340 29 Q HA 0.652 4.992 4.340 -0.000 0.000 0.276 29 Q C -2.254 173.249 176.000 -0.829 0.000 1.048 29 Q CA -0.613 54.779 55.803 -0.685 0.000 0.832 29 Q CB 2.857 31.302 28.738 -0.488 0.000 1.373 29 Q HN 0.567 nan 8.270 nan 0.000 0.409 30 V N 2.440 121.958 119.914 -0.659 0.000 2.656 30 V HA 0.515 4.634 4.120 -0.000 0.000 0.307 30 V C -0.387 175.295 176.094 -0.687 0.000 1.051 30 V CA -0.803 61.034 62.300 -0.771 0.000 0.893 30 V CB 2.132 33.383 31.823 -0.953 0.000 0.999 30 V HN 0.587 nan 8.190 nan 0.000 0.426 31 V N 5.094 124.637 119.914 -0.617 0.000 2.318 31 V HA 0.422 4.542 4.120 -0.000 0.000 0.271 31 V C -0.633 175.161 176.094 -0.500 0.000 1.030 31 V CA -0.487 61.551 62.300 -0.437 0.000 0.844 31 V CB 0.519 32.150 31.823 -0.320 0.000 1.015 31 V HN 0.721 nan 8.190 nan 0.000 0.460 32 Y N 2.138 122.243 120.300 -0.324 0.000 2.392 32 Y HA 0.463 5.013 4.550 -0.000 0.000 0.323 32 Y C 0.475 176.193 175.900 -0.303 0.000 1.291 32 Y CA -0.671 57.206 58.100 -0.373 0.000 1.345 32 Y CB 0.846 38.843 38.460 -0.771 0.000 1.320 32 Y HN 0.612 nan 8.280 nan 0.000 0.518 33 D N 0.644 120.969 120.400 -0.124 0.000 2.168 33 D HA 0.391 5.031 4.640 -0.000 0.000 0.246 33 D C -1.716 174.621 176.300 0.061 0.000 1.050 33 D CA -0.447 53.430 54.000 -0.206 0.000 0.857 33 D CB 1.100 41.544 40.800 -0.593 0.000 1.169 33 D HN 0.342 nan 8.370 nan 0.000 0.453 34 L N 3.876 125.164 121.223 0.108 0.000 2.417 34 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 34 L C -0.748 176.186 176.870 0.107 0.000 1.023 34 L CA -0.277 54.654 54.840 0.151 0.000 0.901 34 L CB -0.215 41.959 42.059 0.192 0.000 1.227 34 L HN 0.698 nan 8.230 nan 0.000 0.454 35 N N 3.797 122.558 118.700 0.102 0.000 2.738 35 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 35 N C 0.963 176.538 175.510 0.109 0.000 1.047 35 N CA 0.847 53.953 53.050 0.094 0.000 0.707 35 N CB -1.023 37.499 38.487 0.059 0.000 0.937 35 N HN 1.151 nan 8.380 nan 0.000 0.545 36 G N -2.411 106.479 108.800 0.151 0.000 2.234 36 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 36 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 36 G C 0.036 175.011 174.900 0.125 0.000 0.997 36 G CA 0.295 45.493 45.100 0.165 0.000 0.623 36 G HN 0.511 nan 8.290 nan 0.000 0.514 37 S N 1.800 117.555 115.700 0.091 0.000 2.532 37 S HA 0.697 5.167 4.470 -0.000 0.000 0.301 37 S C -2.733 171.894 174.600 0.046 0.000 1.083 37 S CA -1.099 57.142 58.200 0.068 0.000 1.025 37 S CB 2.686 65.930 63.200 0.074 0.000 1.056 37 S HN 0.145 nan 8.310 nan 0.000 0.494 38 P HA 0.217 nan 4.420 nan 0.000 0.271 38 P C -1.427 175.898 177.300 0.041 0.000 1.216 38 P CA -0.074 63.009 63.100 -0.029 0.000 0.776 38 P CB 0.189 31.849 31.700 -0.066 0.000 0.881 39 Y N 2.958 123.203 120.300 -0.091 0.000 2.327 39 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 39 Y C -0.898 174.935 175.900 -0.111 0.000 0.999 39 Y CA -0.983 57.081 58.100 -0.059 0.000 1.195 39 Y CB 1.115 39.574 38.460 -0.002 0.000 1.132 39 Y HN 0.012 nan 8.280 nan 0.000 0.455 40 V N 6.857 126.502 119.914 -0.448 0.000 2.421 40 V HA 0.275 4.395 4.120 -0.000 0.000 0.271 40 V C 1.011 176.925 176.094 -0.300 0.000 1.031 40 V CA 0.349 62.446 62.300 -0.338 0.000 1.032 40 V CB 0.122 31.760 31.823 -0.307 0.000 1.009 40 V HN 0.963 nan 8.190 nan 0.000 0.477 41 G N 3.795 112.534 108.800 -0.102 0.000 2.569 41 G HA2 0.291 4.251 3.960 -0.000 0.000 0.249 41 G HA3 0.291 4.251 3.960 -0.000 0.000 0.249 41 G C -0.142 174.685 174.900 -0.122 0.000 1.216 41 G CA -0.349 44.789 45.100 0.064 0.000 0.845 41 G HN 0.739 nan 8.290 nan 0.000 0.568 42 Q N -0.082 119.662 119.800 -0.093 0.000 2.361 42 Q HA -0.029 4.311 4.340 -0.000 0.000 0.276 42 Q C 0.291 175.892 176.000 -0.664 0.000 1.022 42 Q CA -0.105 55.532 55.803 -0.277 0.000 0.898 42 Q CB 0.308 28.972 28.738 -0.124 0.000 1.246 42 Q HN 0.647 nan 8.270 nan 0.000 0.410 43 N N 2.495 120.896 118.700 -0.499 0.000 2.411 43 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 43 N C -1.147 174.035 175.510 -0.547 0.000 1.103 43 N CA -0.496 52.253 53.050 -0.502 0.000 0.954 43 N CB 0.434 38.747 38.487 -0.291 0.000 1.085 43 N HN 0.521 nan 8.380 nan 0.000 0.485 44 H N 3.316 122.222 119.070 -0.273 0.000 2.741 44 H HA 0.171 4.727 4.556 -0.000 0.000 0.282 44 H C -0.102 175.074 175.328 -0.254 0.000 1.122 44 H CA -0.479 55.381 56.048 -0.312 0.000 1.293 44 H CB 0.473 29.839 29.762 -0.661 0.000 1.415 44 H HN 0.280 nan 8.280 nan 0.000 0.472 45 V N 0.971 120.812 119.914 -0.121 0.000 2.612 45 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 45 V C 0.876 176.829 176.094 -0.235 0.000 1.046 45 V CA -0.976 61.231 62.300 -0.155 0.000 0.946 45 V CB 1.824 33.590 31.823 -0.094 0.000 1.003 45 V HN 0.636 nan 8.190 nan 0.000 0.459 46 S N 2.393 117.932 115.700 -0.269 0.000 2.584 46 S HA 0.322 4.791 4.470 -0.000 0.000 0.270 46 S C 0.471 174.958 174.600 -0.189 0.000 1.346 46 S CA -0.170 57.828 58.200 -0.336 0.000 1.018 46 S CB 0.209 63.238 63.200 -0.284 0.000 0.899 46 S HN 0.598 nan 8.310 nan 0.000 0.542 47 F N 1.975 121.856 119.950 -0.115 0.000 2.780 47 F HA 0.298 4.825 4.527 -0.000 0.000 0.299 47 F C 0.892 176.537 175.800 -0.258 0.000 1.146 47 F CA -0.339 57.582 58.000 -0.131 0.000 1.428 47 F CB -0.739 38.239 39.000 -0.037 0.000 1.115 47 F HN 0.505 nan 8.300 nan 0.000 0.583 48 I N -3.120 117.349 120.570 -0.168 0.000 3.264 48 I HA 0.732 4.902 4.170 -0.000 0.000 0.309 48 I C 0.214 176.323 176.117 -0.013 0.000 1.099 48 I CA -0.854 60.302 61.300 -0.239 0.000 0.989 48 I CB 1.858 39.512 38.000 -0.577 0.000 1.250 48 I HN -0.133 nan 8.210 nan 0.000 0.478 49 T N -2.423 112.063 114.554 -0.113 0.000 2.768 49 T HA 0.718 5.067 4.350 -0.000 0.000 0.268 49 T C 0.689 175.186 174.700 -0.338 0.000 0.969 49 T CA -0.346 61.708 62.100 -0.076 0.000 1.008 49 T CB 0.946 69.781 68.868 -0.056 0.000 1.371 49 T HN 1.835 nan 8.240 nan 0.000 0.587 50 G N -0.258 108.394 108.800 -0.247 0.000 2.144 50 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.218 50 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.218 50 G C -0.253 174.409 174.900 -0.397 0.000 0.988 50 G CA -0.364 44.546 45.100 -0.318 0.000 0.659 50 G HN 0.628 nan 8.290 nan 0.000 0.522 51 F N 1.055 120.963 119.950 -0.070 0.000 2.378 51 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 51 F C 1.074 176.775 175.800 -0.166 0.000 1.097 51 F CA -0.270 57.666 58.000 -0.107 0.000 1.079 51 F CB 1.443 40.407 39.000 -0.060 0.000 1.240 51 F HN -0.079 nan 8.300 nan 0.000 0.519 52 T N 3.870 118.364 114.554 -0.101 0.000 2.744 52 T HA 0.339 4.689 4.350 -0.000 0.000 0.291 52 T C -2.555 172.092 174.700 -0.088 0.000 0.957 52 T CA -1.378 60.605 62.100 -0.195 0.000 1.002 52 T CB 1.050 69.644 68.868 -0.457 0.000 0.919 52 T HN 0.143 nan 8.240 nan 0.000 0.468 53 P HA 0.429 nan 4.420 nan 0.000 0.275 53 P C -1.088 176.214 177.300 0.003 0.000 1.228 53 P CA -0.469 62.622 63.100 -0.016 0.000 0.786 53 P CB 0.757 32.436 31.700 -0.034 0.000 0.927 54 V N 2.538 122.419 119.914 -0.055 0.000 2.733 54 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 54 V C -0.334 175.662 176.094 -0.164 0.000 1.084 54 V CA -0.623 61.613 62.300 -0.107 0.000 0.905 54 V CB 2.168 33.803 31.823 -0.314 0.000 1.010 54 V HN 0.421 nan 8.190 nan 0.000 0.424 55 K N 4.720 125.048 120.400 -0.119 0.000 2.358 55 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 55 K C -1.401 175.115 176.600 -0.140 0.000 0.956 55 K CA -0.596 55.601 56.287 -0.150 0.000 0.834 55 K CB 1.394 33.828 32.500 -0.111 0.000 1.102 55 K HN 0.688 nan 8.250 nan 0.000 0.431 56 I N 3.527 123.949 120.570 -0.246 0.000 2.371 56 I HA 0.137 4.307 4.170 -0.000 0.000 0.282 56 I C -0.540 175.380 176.117 -0.328 0.000 1.031 56 I CA -0.524 60.573 61.300 -0.338 0.000 1.180 56 I CB 1.745 39.415 38.000 -0.549 0.000 1.336 56 I HN 0.471 nan 8.210 nan 0.000 0.467 57 S N 7.324 122.907 115.700 -0.196 0.000 2.410 57 S HA 0.520 4.990 4.470 -0.000 0.000 0.304 57 S C -0.007 174.540 174.600 -0.089 0.000 1.095 57 S CA -0.581 57.540 58.200 -0.132 0.000 1.089 57 S CB 0.572 63.735 63.200 -0.060 0.000 0.968 57 S HN 0.365 nan 8.310 nan 0.000 0.480 58 L N 2.281 123.449 121.223 -0.092 0.000 2.399 58 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 58 L C 0.622 177.546 176.870 0.089 0.000 1.114 58 L CA -0.737 54.105 54.840 0.004 0.000 0.804 58 L CB 0.512 42.582 42.059 0.019 0.000 1.146 58 L HN 0.452 nan 8.230 nan 0.000 0.451 59 D N 1.951 122.419 120.400 0.114 0.000 2.713 59 D HA 0.049 4.688 4.640 -0.000 0.000 0.229 59 D C -0.289 176.097 176.300 0.144 0.000 1.136 59 D CA -0.326 53.741 54.000 0.112 0.000 1.010 59 D CB -0.395 40.453 40.800 0.079 0.000 1.084 59 D HN 0.172 nan 8.370 nan 0.000 0.495 60 F N 2.644 122.618 119.950 0.041 0.000 2.572 60 F HA 0.213 4.740 4.527 -0.000 0.000 0.370 60 F C -1.119 174.716 175.800 0.058 0.000 1.103 60 F CA -1.426 56.609 58.000 0.059 0.000 1.286 60 F CB 0.979 40.003 39.000 0.041 0.000 1.105 60 F HN 0.204 nan 8.300 nan 0.000 0.583 61 P HA 0.039 nan 4.420 nan 0.000 0.267 61 P C 0.806 177.962 177.300 -0.239 0.000 1.289 61 P CA 0.598 63.109 63.100 -0.982 0.000 0.866 61 P CB 0.185 31.136 31.700 -1.249 0.000 1.309 62 S N -0.693 114.954 115.700 -0.089 0.000 2.453 62 S HA -0.071 4.398 4.470 -0.000 0.000 0.231 62 S C 0.855 175.513 174.600 0.098 0.000 1.005 62 S CA 0.200 58.419 58.200 0.031 0.000 0.949 62 S CB -0.474 62.733 63.200 0.011 0.000 0.774 62 S HN 0.325 nan 8.310 nan 0.000 0.510 63 E N 0.160 120.418 120.200 0.097 0.000 2.171 63 E HA 0.521 4.871 4.350 -0.000 0.000 0.271 63 E C -1.397 175.310 176.600 0.179 0.000 0.916 63 E CA -1.121 55.310 56.400 0.052 0.000 0.774 63 E CB 1.025 30.769 29.700 0.073 0.000 1.128 63 E HN 0.554 nan 8.360 nan 0.000 0.403 64 Y N 1.407 121.782 120.300 0.125 0.000 2.581 64 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 64 Y C -0.877 175.122 175.900 0.164 0.000 1.108 64 Y CA -1.393 56.797 58.100 0.150 0.000 1.033 64 Y CB 0.434 38.978 38.460 0.139 0.000 1.318 64 Y HN 0.324 nan 8.280 nan 0.000 0.459 65 I N 3.622 124.398 120.570 0.343 0.000 2.618 65 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 65 I C 0.683 177.006 176.117 0.344 0.000 1.146 65 I CA 0.650 62.138 61.300 0.315 0.000 1.425 65 I CB 0.758 38.980 38.000 0.371 0.000 1.383 65 I HN 0.844 nan 8.210 nan 0.000 0.562 66 M N 4.326 124.073 119.600 0.244 0.000 2.331 66 M HA 0.246 4.725 4.480 -0.000 0.000 0.266 66 M C 0.217 176.631 176.300 0.190 0.000 1.055 66 M CA 0.367 55.801 55.300 0.223 0.000 1.048 66 M CB 0.633 33.315 32.600 0.137 0.000 1.460 66 M HN 0.588 nan 8.290 nan 0.000 0.519 67 E N 0.544 120.866 120.200 0.204 0.000 2.381 67 E HA 0.415 4.765 4.350 -0.000 0.000 0.286 67 E C -1.853 174.866 176.600 0.198 0.000 0.960 67 E CA -0.464 56.039 56.400 0.172 0.000 0.793 67 E CB 2.628 32.389 29.700 0.103 0.000 1.225 67 E HN -0.109 nan 8.360 nan 0.000 0.420 68 V N 3.144 123.173 119.914 0.192 0.000 2.487 68 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 68 V C -0.344 175.774 176.094 0.040 0.000 1.028 68 V CA -0.364 62.029 62.300 0.154 0.000 0.860 68 V CB 1.416 33.462 31.823 0.372 0.000 0.991 68 V HN 0.742 nan 8.190 nan 0.000 0.427 69 S N 2.803 118.384 115.700 -0.199 0.000 2.661 69 S HA 1.042 5.512 4.470 -0.000 0.000 0.285 69 S C -0.279 173.846 174.600 -0.791 0.000 1.138 69 S CA -0.106 57.789 58.200 -0.509 0.000 0.855 69 S CB 2.486 65.470 63.200 -0.360 0.000 1.136 69 S HN 1.508 nan 8.310 nan 0.000 0.484 70 G N -0.406 107.608 108.800 -1.310 0.000 2.348 70 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 70 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 70 G C -2.558 171.846 174.900 -0.826 0.000 1.258 70 G CA -0.671 43.923 45.100 -0.843 0.000 0.868 70 G HN 0.691 nan 8.290 nan 0.000 0.488 71 Y N -0.201 120.040 120.300 -0.098 0.000 2.524 71 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 71 Y C 0.454 176.499 175.900 0.242 0.000 1.005 71 Y CA -0.246 57.903 58.100 0.080 0.000 1.025 71 Y CB 2.857 41.326 38.460 0.015 0.000 1.275 71 Y HN 0.791 nan 8.280 nan 0.000 0.460 72 T N -0.691 114.097 114.554 0.391 0.000 2.924 72 T HA 0.984 5.334 4.350 -0.000 0.000 0.291 72 T C -0.136 174.688 174.700 0.208 0.000 1.045 72 T CA -0.476 61.797 62.100 0.289 0.000 1.015 72 T CB 2.087 71.102 68.868 0.244 0.000 1.103 72 T HN 1.181 nan 8.240 nan 0.000 0.496 73 G N 0.902 109.793 108.800 0.151 0.000 2.313 73 G HA2 0.312 4.271 3.960 -0.000 0.000 0.296 73 G HA3 0.312 4.271 3.960 -0.000 0.000 0.296 73 G C -1.730 173.212 174.900 0.070 0.000 1.356 73 G CA -1.108 44.053 45.100 0.102 0.000 0.833 73 G HN 0.810 nan 8.290 nan 0.000 0.552 74 N N -0.829 117.897 118.700 0.042 0.000 2.525 74 N HA 0.454 5.194 4.740 -0.000 0.000 0.271 74 N C -0.731 174.760 175.510 -0.033 0.000 1.194 74 N CA 0.123 53.188 53.050 0.025 0.000 0.964 74 N CB 2.010 40.506 38.487 0.015 0.000 1.126 74 N HN 0.297 nan 8.380 nan 0.000 0.452 75 V N 1.655 121.537 119.914 -0.053 0.000 2.462 75 V HA 0.183 4.303 4.120 -0.000 0.000 0.288 75 V C 0.298 176.384 176.094 -0.013 0.000 1.020 75 V CA -0.348 61.828 62.300 -0.206 0.000 0.857 75 V CB 0.838 32.257 31.823 -0.673 0.000 1.013 75 V HN 0.957 nan 8.190 nan 0.000 0.431 76 S N 3.886 119.600 115.700 0.023 0.000 3.961 76 S HA -0.223 4.247 4.470 -0.000 0.000 0.627 76 S C 1.534 176.149 174.600 0.026 0.000 2.148 76 S CA 1.364 59.617 58.200 0.088 0.000 4.099 76 S CB -1.291 62.054 63.200 0.242 0.000 0.219 76 S HN 1.370 nan 8.310 nan 0.000 0.744 77 G N -0.294 108.466 108.800 -0.065 0.000 2.777 77 G HA2 0.309 4.269 3.960 -0.000 0.000 0.211 77 G HA3 0.309 4.269 3.960 -0.000 0.000 0.211 77 G C -0.107 174.632 174.900 -0.268 0.000 1.149 77 G CA 0.289 45.255 45.100 -0.223 0.000 0.785 77 G HN 0.473 nan 8.290 nan 0.000 0.536 78 Y N 0.310 120.675 120.300 0.107 0.000 2.316 78 Y HA 0.424 4.973 4.550 -0.000 0.000 0.331 78 Y C 0.322 176.287 175.900 0.108 0.000 1.083 78 Y CA -0.856 57.324 58.100 0.134 0.000 1.206 78 Y CB 1.544 40.143 38.460 0.232 0.000 1.195 78 Y HN -0.231 nan 8.280 nan 0.000 0.497 79 V N 5.726 125.787 119.914 0.245 0.000 2.432 79 V HA 0.426 4.546 4.120 -0.000 0.000 0.271 79 V C 0.103 176.334 176.094 0.228 0.000 1.046 79 V CA -0.368 62.041 62.300 0.182 0.000 0.945 79 V CB 0.336 32.241 31.823 0.137 0.000 0.992 79 V HN 0.673 nan 8.190 nan 0.000 0.471 80 V N 3.408 123.441 119.914 0.198 0.000 3.156 80 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 80 V C -0.454 175.759 176.094 0.199 0.000 1.234 80 V CA -0.949 61.481 62.300 0.217 0.000 1.065 80 V CB 2.166 34.139 31.823 0.250 0.000 1.088 80 V HN 0.302 nan 8.190 nan 0.000 0.451 81 V N 1.860 121.900 119.914 0.211 0.000 2.372 81 V HA 0.392 4.511 4.120 -0.000 0.000 0.261 81 V C 1.374 177.581 176.094 0.189 0.000 1.055 81 V CA -0.018 62.424 62.300 0.237 0.000 0.930 81 V CB 0.041 31.993 31.823 0.215 0.000 1.031 81 V HN 0.873 nan 8.190 nan 0.000 0.479 82 R N 2.131 122.744 120.500 0.188 0.000 2.161 82 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 82 R C 0.822 177.211 176.300 0.149 0.000 1.055 82 R CA 0.620 56.798 56.100 0.131 0.000 0.996 82 R CB 0.302 30.658 30.300 0.093 0.000 0.901 82 R HN 0.604 nan 8.270 nan 0.000 0.456 83 S N -0.456 115.353 115.700 0.181 0.000 2.550 83 S HA 0.580 5.049 4.470 -0.000 0.000 0.270 83 S C -1.666 172.984 174.600 0.083 0.000 1.145 83 S CA -0.788 57.491 58.200 0.133 0.000 0.852 83 S CB 1.215 64.496 63.200 0.135 0.000 1.119 83 S HN 0.042 nan 8.310 nan 0.000 0.465 84 L N 2.156 123.383 121.223 0.008 0.000 2.434 84 L HA 0.673 5.013 4.340 -0.000 0.000 0.260 84 L C -0.938 175.809 176.870 -0.204 0.000 0.983 84 L CA -0.562 54.194 54.840 -0.140 0.000 0.820 84 L CB 2.788 44.744 42.059 -0.171 0.000 1.361 84 L HN 0.674 nan 8.230 nan 0.000 0.410 85 T N 1.571 115.900 114.554 -0.375 0.000 2.921 85 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 85 T C -1.179 173.319 174.700 -0.337 0.000 1.013 85 T CA -0.384 61.553 62.100 -0.272 0.000 0.990 85 T CB 1.127 69.879 68.868 -0.194 0.000 1.023 85 T HN 0.108 nan 8.240 nan 0.000 0.447 86 F N 2.406 122.458 119.950 0.170 0.000 2.449 86 F HA 0.547 5.074 4.527 -0.000 0.000 0.342 86 F C 0.398 176.345 175.800 0.245 0.000 1.127 86 F CA -0.947 57.191 58.000 0.229 0.000 0.975 86 F CB 1.668 40.821 39.000 0.256 0.000 1.146 86 F HN 0.225 nan 8.300 nan 0.000 0.444 87 K N 2.908 123.508 120.400 0.333 0.000 2.307 87 K HA 0.524 4.844 4.320 -0.000 0.000 0.263 87 K C -0.230 176.503 176.600 0.221 0.000 0.973 87 K CA -0.390 56.031 56.287 0.224 0.000 0.846 87 K CB 1.161 33.726 32.500 0.109 0.000 1.100 87 K HN 0.799 nan 8.250 nan 0.000 0.438 88 T N -0.243 114.432 114.554 0.203 0.000 2.889 88 T HA 0.176 4.526 4.350 -0.000 0.000 0.278 88 T C 1.144 175.821 174.700 -0.038 0.000 0.995 88 T CA -0.688 61.472 62.100 0.099 0.000 0.966 88 T CB 0.739 69.709 68.868 0.170 0.000 1.237 88 T HN 0.655 nan 8.240 nan 0.000 0.591 89 N N -0.023 118.548 118.700 -0.215 0.000 2.550 89 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 89 N C 0.969 176.412 175.510 -0.111 0.000 1.110 89 N CA 0.483 53.400 53.050 -0.222 0.000 0.912 89 N CB -0.112 38.109 38.487 -0.444 0.000 0.968 89 N HN 0.660 nan 8.380 nan 0.000 0.448 90 K N -0.586 119.776 120.400 -0.063 0.000 2.424 90 K HA 0.239 4.558 4.320 -0.000 0.000 0.198 90 K C 0.135 176.708 176.600 -0.045 0.000 1.190 90 K CA 0.392 56.659 56.287 -0.033 0.000 0.935 90 K CB 0.932 33.431 32.500 -0.003 0.000 1.087 90 K HN 0.066 nan 8.250 nan 0.000 0.524 91 K N 0.007 120.376 120.400 -0.052 0.000 2.507 91 K HA 0.333 4.653 4.320 -0.000 0.000 0.284 91 K C -1.244 175.237 176.600 -0.199 0.000 1.038 91 K CA -0.733 55.437 56.287 -0.196 0.000 0.903 91 K CB 2.106 34.349 32.500 -0.428 0.000 1.531 91 K HN -0.275 nan 8.250 nan 0.000 0.430 92 T N 1.478 115.850 114.554 -0.304 0.000 2.809 92 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 92 T C -1.486 173.043 174.700 -0.286 0.000 0.992 92 T CA -0.547 61.458 62.100 -0.159 0.000 0.957 92 T CB 0.169 68.978 68.868 -0.099 0.000 0.942 92 T HN 0.276 nan 8.240 nan 0.000 0.439 93 Y N 2.003 122.353 120.300 0.084 0.000 2.342 93 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 93 Y C 1.022 176.847 175.900 -0.126 0.000 0.965 93 Y CA -0.067 58.100 58.100 0.112 0.000 1.159 93 Y CB 1.406 40.052 38.460 0.310 0.000 1.157 93 Y HN 1.083 nan 8.280 nan 0.000 0.486 94 G N 3.539 112.057 108.800 -0.470 0.000 2.409 94 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.421 94 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.421 94 G C -2.974 171.624 174.900 -0.503 0.000 1.259 94 G CA -1.341 43.102 45.100 -1.094 0.000 1.011 94 G HN 0.502 nan 8.290 nan 0.000 0.497 95 P HA 0.487 nan 4.420 nan 0.000 0.272 95 P C -1.483 175.451 177.300 -0.611 0.000 1.223 95 P CA 0.134 62.974 63.100 -0.434 0.000 0.784 95 P CB 0.406 31.991 31.700 -0.192 0.000 0.923 96 Y N 0.433 120.585 120.300 -0.248 0.000 2.326 96 Y HA 0.565 5.114 4.550 -0.000 0.000 0.331 96 Y C 1.182 176.862 175.900 -0.367 0.000 0.962 96 Y CA 0.314 58.046 58.100 -0.613 0.000 1.167 96 Y CB 1.579 39.606 38.460 -0.722 0.000 1.148 96 Y HN 0.942 nan 8.280 nan 0.000 0.463 97 G N 0.228 108.996 108.800 -0.054 0.000 2.466 97 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.316 97 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.316 97 G C -1.549 173.406 174.900 0.091 0.000 1.270 97 G CA -1.022 44.198 45.100 0.200 0.000 0.982 97 G HN 0.470 nan 8.290 nan 0.000 0.506 98 V N 1.512 121.466 119.914 0.067 0.000 2.446 98 V HA 0.388 4.507 4.120 -0.000 0.000 0.276 98 V C 1.604 177.613 176.094 -0.142 0.000 1.030 98 V CA 1.048 63.330 62.300 -0.029 0.000 1.033 98 V CB 0.653 32.456 31.823 -0.033 0.000 0.993 98 V HN 1.387 nan 8.190 nan 0.000 0.477 99 T N 0.853 115.251 114.554 -0.260 0.000 3.341 99 T HA 0.329 4.678 4.350 -0.000 0.000 0.234 99 T C 0.214 174.306 174.700 -1.012 0.000 0.890 99 T CA -0.177 61.562 62.100 -0.601 0.000 0.952 99 T CB 0.011 68.681 68.868 -0.330 0.000 1.146 99 T HN 0.529 nan 8.240 nan 0.000 0.591 100 S N -0.537 114.680 115.700 -0.806 0.000 2.588 100 S HA 0.858 5.327 4.470 -0.000 0.000 0.275 100 S C 0.181 174.639 174.600 -0.235 0.000 1.130 100 S CA 0.425 58.312 58.200 -0.522 0.000 0.855 100 S CB 1.313 64.373 63.200 -0.233 0.000 1.116 100 S HN 1.332 nan 8.310 nan 0.000 0.472 101 G N 1.433 110.236 108.800 0.005 0.000 2.341 101 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.196 101 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.196 101 G C -0.832 174.251 174.900 0.304 0.000 1.231 101 G CA -0.201 44.997 45.100 0.163 0.000 1.155 101 G HN 1.014 nan 8.290 nan 0.000 0.529 102 T N 4.486 119.204 114.554 0.274 0.000 2.733 102 T HA 0.621 4.971 4.350 -0.000 0.000 0.294 102 T C -2.097 172.686 174.700 0.138 0.000 0.956 102 T CA -0.401 61.816 62.100 0.195 0.000 0.987 102 T CB 1.843 70.793 68.868 0.138 0.000 0.920 102 T HN 0.573 nan 8.240 nan 0.000 0.470 103 P HA 0.482 nan 4.420 nan 0.000 0.276 103 P C -1.027 176.189 177.300 -0.141 0.000 1.244 103 P CA -0.537 62.272 63.100 -0.485 0.000 0.801 103 P CB 0.700 32.056 31.700 -0.573 0.000 1.006 104 F N -0.779 119.015 119.950 -0.261 0.000 2.631 104 F HA 0.692 5.218 4.527 -0.000 0.000 0.308 104 F C -1.593 174.134 175.800 -0.121 0.000 1.097 104 F CA -1.161 56.761 58.000 -0.131 0.000 0.952 104 F CB 1.462 40.422 39.000 -0.067 0.000 1.307 104 F HN 0.512 nan 8.300 nan 0.000 0.450 105 N N 1.607 120.376 118.700 0.114 0.000 2.555 105 N HA 0.562 5.302 4.740 -0.000 0.000 0.265 105 N C -2.597 172.993 175.510 0.133 0.000 1.135 105 N CA -1.030 52.033 53.050 0.022 0.000 0.925 105 N CB 2.365 40.796 38.487 -0.093 0.000 1.662 105 N HN 0.970 nan 8.380 nan 0.000 0.489 106 L N 1.643 122.957 121.223 0.151 0.000 2.417 106 L HA 0.676 5.015 4.340 -0.000 0.000 0.259 106 L C -2.944 173.996 176.870 0.116 0.000 1.023 106 L CA -1.557 53.363 54.840 0.134 0.000 0.901 106 L CB 1.198 43.355 42.059 0.164 0.000 1.227 106 L HN 0.539 nan 8.230 nan 0.000 0.454 107 P HA 0.395 nan 4.420 nan 0.000 0.284 107 P C -1.090 176.263 177.300 0.089 0.000 1.253 107 P CA -0.301 62.849 63.100 0.083 0.000 0.800 107 P CB 1.168 32.902 31.700 0.056 0.000 0.961 108 I N 2.973 123.608 120.570 0.109 0.000 2.382 108 I HA 0.225 4.394 4.170 -0.000 0.000 0.286 108 I C 1.229 177.408 176.117 0.103 0.000 1.002 108 I CA -0.308 61.056 61.300 0.107 0.000 1.135 108 I CB 1.263 39.344 38.000 0.136 0.000 1.288 108 I HN 0.445 nan 8.210 nan 0.000 0.448 109 E N 3.512 123.758 120.200 0.076 0.000 2.122 109 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 109 E C 0.171 176.813 176.600 0.071 0.000 0.977 109 E CA 0.797 57.239 56.400 0.070 0.000 0.820 109 E CB 0.361 30.091 29.700 0.049 0.000 0.770 109 E HN 0.503 nan 8.360 nan 0.000 0.462 110 N N -0.701 118.033 118.700 0.057 0.000 2.478 110 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 110 N C -0.977 174.552 175.510 0.031 0.000 1.090 110 N CA 0.394 53.468 53.050 0.039 0.000 0.911 110 N CB 1.926 40.428 38.487 0.026 0.000 1.546 110 N HN 0.174 nan 8.380 nan 0.000 0.500 111 G N 0.844 109.653 108.800 0.015 0.000 2.353 111 G HA2 0.195 4.155 3.960 -0.000 0.000 0.424 111 G HA3 0.195 4.155 3.960 -0.000 0.000 0.424 111 G C -2.180 172.730 174.900 0.017 0.000 1.320 111 G CA -0.845 44.262 45.100 0.013 0.000 0.995 111 G HN 0.526 nan 8.290 nan 0.000 0.580 112 L N -0.258 120.985 121.223 0.034 0.000 2.424 112 L HA 0.599 4.939 4.340 -0.000 0.000 0.258 112 L C -0.156 176.775 176.870 0.101 0.000 0.995 112 L CA -1.259 53.621 54.840 0.067 0.000 0.821 112 L CB 2.123 44.203 42.059 0.035 0.000 1.383 112 L HN 0.479 nan 8.230 nan 0.000 0.410 113 I N 2.830 123.484 120.570 0.140 0.000 2.371 113 I HA 0.104 4.273 4.170 -0.000 0.000 0.290 113 I C 0.832 177.023 176.117 0.124 0.000 1.028 113 I CA 0.045 61.407 61.300 0.104 0.000 1.345 113 I CB 1.482 39.549 38.000 0.113 0.000 1.407 113 I HN 0.463 nan 8.210 nan 0.000 0.501 114 V N 2.878 122.862 119.914 0.117 0.000 3.253 114 V HA 0.736 4.855 4.120 -0.000 0.000 0.320 114 V C 0.383 176.590 176.094 0.188 0.000 1.442 114 V CA 0.047 62.450 62.300 0.172 0.000 1.097 114 V CB 0.268 32.159 31.823 0.112 0.000 1.008 114 V HN 0.847 nan 8.190 nan 0.000 0.463 115 G N -0.319 108.573 108.800 0.152 0.000 2.387 115 G HA2 0.587 4.547 3.960 -0.000 0.000 0.294 115 G HA3 0.587 4.547 3.960 -0.000 0.000 0.294 115 G C -1.940 173.099 174.900 0.232 0.000 1.509 115 G CA -0.583 44.650 45.100 0.222 0.000 0.806 115 G HN 0.076 nan 8.290 nan 0.000 0.546 116 F N 0.231 120.611 119.950 0.717 0.000 2.588 116 F HA 0.789 5.315 4.527 -0.000 0.000 0.314 116 F C 0.299 176.472 175.800 0.621 0.000 1.069 116 F CA -0.664 57.765 58.000 0.716 0.000 0.931 116 F CB 3.073 42.592 39.000 0.864 0.000 1.260 116 F HN 0.701 nan 8.300 nan 0.000 0.465 117 K N 0.714 121.417 120.400 0.505 0.000 2.556 117 K HA 0.963 5.283 4.320 -0.000 0.000 0.274 117 K C -0.890 175.394 176.600 -0.527 0.000 0.966 117 K CA -1.030 55.193 56.287 -0.108 0.000 0.865 117 K CB 2.646 35.176 32.500 0.050 0.000 1.444 117 K HN 0.875 nan 8.250 nan 0.000 0.433 118 G N -0.035 107.978 108.800 -1.311 0.000 2.392 118 G HA2 0.395 4.355 3.960 -0.000 0.000 0.260 118 G HA3 0.395 4.355 3.960 -0.000 0.000 0.260 118 G C -1.674 172.628 174.900 -0.997 0.000 1.226 118 G CA -0.169 44.409 45.100 -0.869 0.000 0.913 118 G HN 0.738 nan 8.290 nan 0.000 0.483 119 S N -0.996 114.234 115.700 -0.783 0.000 2.533 119 S HA 0.738 5.208 4.470 -0.000 0.000 0.271 119 S C -1.604 172.864 174.600 -0.220 0.000 1.143 119 S CA -0.621 57.293 58.200 -0.478 0.000 0.891 119 S CB 1.112 63.848 63.200 -0.774 0.000 1.105 119 S HN 0.776 nan 8.310 nan 0.000 0.468 120 I N 3.726 124.239 120.570 -0.096 0.000 2.534 120 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 120 I C 0.772 176.661 176.117 -0.379 0.000 1.077 120 I CA -0.686 60.509 61.300 -0.175 0.000 1.051 120 I CB 2.089 39.994 38.000 -0.159 0.000 1.234 120 I HN 0.799 nan 8.210 nan 0.000 0.425 121 G N 3.323 111.906 108.800 -0.362 0.000 2.887 121 G HA2 0.079 4.039 3.960 -0.000 0.000 0.210 121 G HA3 0.079 4.039 3.960 -0.000 0.000 0.210 121 G C 0.371 175.020 174.900 -0.418 0.000 1.964 121 G CA 0.409 45.236 45.100 -0.455 0.000 0.738 121 G HN 0.417 nan 8.290 nan 0.000 0.790 122 Y N -0.415 119.561 120.300 -0.541 0.000 2.337 122 Y HA 0.239 4.789 4.550 -0.000 0.000 0.293 122 Y C 0.796 176.104 175.900 -0.987 0.000 1.123 122 Y CA -0.361 57.209 58.100 -0.882 0.000 1.201 122 Y CB 0.156 37.671 38.460 -1.575 0.000 1.011 122 Y HN 0.169 nan 8.280 nan 0.000 0.545 123 W N -1.673 119.700 121.300 0.122 0.000 3.040 123 W HA 0.358 5.017 4.660 -0.000 0.000 0.344 123 W C -1.032 175.461 176.519 -0.044 0.000 1.201 123 W CA -1.785 55.589 57.345 0.049 0.000 1.119 123 W CB 0.703 30.251 29.460 0.146 0.000 1.478 123 W HN -0.469 nan 8.180 nan 0.000 0.586 124 L N 2.987 124.319 121.223 0.181 0.000 2.565 124 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 124 L C 1.049 177.981 176.870 0.103 0.000 1.137 124 L CA 0.923 55.795 54.840 0.054 0.000 0.915 124 L CB -0.288 41.764 42.059 -0.012 0.000 1.232 124 L HN 0.246 nan 8.230 nan 0.000 0.473 125 D N 4.373 124.782 120.400 0.014 0.000 2.097 125 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 125 D C -0.288 176.118 176.300 0.175 0.000 0.984 125 D CA 1.909 55.957 54.000 0.080 0.000 0.826 125 D CB 0.066 40.860 40.800 -0.010 0.000 0.973 125 D HN 0.626 nan 8.370 nan 0.000 0.460 126 Y N -1.535 118.835 120.300 0.118 0.000 2.702 126 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 126 Y C -1.568 174.439 175.900 0.178 0.000 1.203 126 Y CA -2.127 56.043 58.100 0.118 0.000 1.072 126 Y CB 0.461 38.926 38.460 0.009 0.000 1.327 126 Y HN -0.129 nan 8.280 nan 0.000 0.456 127 F N -0.949 119.074 119.950 0.123 0.000 2.693 127 F HA 0.916 5.442 4.527 -0.000 0.000 0.309 127 F C -1.556 174.274 175.800 0.050 0.000 1.129 127 F CA -1.280 56.742 58.000 0.037 0.000 0.948 127 F CB 1.601 40.586 39.000 -0.024 0.000 1.315 127 F HN 0.598 nan 8.300 nan 0.000 0.447 128 S N 2.044 117.697 115.700 -0.078 0.000 2.632 128 S HA 0.845 5.315 4.470 -0.000 0.000 0.289 128 S C -1.073 173.528 174.600 0.000 0.000 1.115 128 S CA -0.953 57.114 58.200 -0.222 0.000 0.889 128 S CB 2.005 65.089 63.200 -0.194 0.000 1.116 128 S HN 0.693 nan 8.310 nan 0.000 0.486 129 M N 1.696 121.238 119.600 -0.096 0.000 2.457 129 M HA 0.455 4.935 4.480 -0.000 0.000 0.300 129 M C -1.810 174.445 176.300 -0.076 0.000 1.141 129 M CA -0.505 54.770 55.300 -0.041 0.000 0.901 129 M CB 1.717 34.302 32.600 -0.025 0.000 1.687 129 M HN 0.596 nan 8.290 nan 0.000 0.449 130 Y N 2.919 123.163 120.300 -0.093 0.000 2.316 130 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 130 Y C -0.280 175.592 175.900 -0.045 0.000 1.083 130 Y CA -0.148 57.920 58.100 -0.053 0.000 1.206 130 Y CB 0.700 39.140 38.460 -0.033 0.000 1.195 130 Y HN 0.457 nan 8.280 nan 0.000 0.497 131 L N 2.707 123.990 121.223 0.098 0.000 2.346 131 L HA 0.726 5.066 4.340 -0.000 0.000 0.274 131 L C -0.172 176.736 176.870 0.063 0.000 1.007 131 L CA -0.663 54.218 54.840 0.067 0.000 0.818 131 L CB 2.100 44.179 42.059 0.033 0.000 1.284 131 L HN 0.608 nan 8.230 nan 0.000 0.424 132 S N 1.381 117.113 115.700 0.053 0.000 2.615 132 S HA 0.662 5.131 4.470 -0.000 0.000 0.269 132 S C -0.898 173.715 174.600 0.022 0.000 1.161 132 S CA -0.601 57.620 58.200 0.036 0.000 0.817 132 S CB 1.401 64.624 63.200 0.038 0.000 1.131 132 S HN 0.471 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502