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 1c3n_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDIAVQAGPW GGNGGKRWLQ TAHGGKITSI IIKGGTCIFS IQFVYKDKDN DATA SEQUENCE IEYHSGKFGV LGDKAETITF AEDEDITAIS GTFGAYYHMT VVTSLTFQTN DATA SEQUENCE KKVYGPFGTV ASSSFSLPLT KGKFAGFFGN SGDVLDSIGG VVVP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.501 174.600 -0.165 0.000 1.055 4 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 4 S CB 0.000 62.998 63.200 -0.336 0.000 0.593 5 D N 1.621 121.933 120.400 -0.146 0.000 4.736 5 D HA -0.138 4.501 4.640 -0.001 0.000 0.234 5 D C 0.066 176.257 176.300 -0.182 0.000 1.210 5 D CA 0.887 54.804 54.000 -0.138 0.000 1.126 5 D CB -0.632 40.099 40.800 -0.115 0.000 0.669 5 D HN 0.628 nan 8.370 nan 0.000 0.319 6 I N 0.539 120.993 120.570 -0.193 0.000 3.731 6 I HA 0.625 4.795 4.170 -0.001 0.000 0.341 6 I C 1.433 177.402 176.117 -0.246 0.000 1.532 6 I CA -0.245 60.908 61.300 -0.245 0.000 1.163 6 I CB 0.439 38.292 38.000 -0.245 0.000 1.339 6 I HN 0.295 nan 8.210 nan 0.000 0.449 7 A N 1.090 123.788 122.820 -0.203 0.000 1.935 7 A HA 0.245 4.564 4.320 -0.001 0.000 0.214 7 A C 1.108 178.568 177.584 -0.207 0.000 1.178 7 A CA 0.765 52.692 52.037 -0.184 0.000 0.640 7 A CB -0.081 18.835 19.000 -0.139 0.000 0.825 7 A HN 0.324 nan 8.150 nan 0.000 0.447 8 V N 1.707 121.493 119.914 -0.213 0.000 2.311 8 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 8 V C -0.780 175.153 176.094 -0.268 0.000 1.022 8 V CA -0.346 61.829 62.300 -0.208 0.000 0.830 8 V CB 0.685 32.412 31.823 -0.160 0.000 1.012 8 V HN 0.507 nan 8.190 nan 0.000 0.452 9 Q N 3.618 123.212 119.800 -0.342 0.000 2.381 9 Q HA 0.696 5.035 4.340 -0.001 0.000 0.263 9 Q C -0.247 175.625 176.000 -0.214 0.000 1.030 9 Q CA -0.393 55.109 55.803 -0.502 0.000 0.772 9 Q CB 2.331 30.373 28.738 -1.160 0.000 1.232 9 Q HN 0.831 nan 8.270 nan 0.000 0.476 10 A N 2.317 125.144 122.820 0.010 0.000 2.274 10 A HA 0.853 5.172 4.320 -0.001 0.000 0.309 10 A C 0.627 178.174 177.584 -0.062 0.000 1.226 10 A CA 0.528 52.597 52.037 0.054 0.000 0.853 10 A CB 0.423 19.528 19.000 0.174 0.000 1.146 10 A HN 0.899 nan 8.150 nan 0.000 0.518 11 G N 2.613 111.089 108.800 -0.540 0.000 2.418 11 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.206 11 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.206 11 G C -2.838 171.635 174.900 -0.713 0.000 1.202 11 G CA -0.190 44.019 45.100 -1.485 0.000 1.061 11 G HN 0.931 nan 8.290 nan 0.000 0.563 12 P HA 0.483 nan 4.420 nan 0.000 0.279 12 P C -0.783 175.859 177.300 -1.097 0.000 1.276 12 P CA -0.400 62.085 63.100 -1.024 0.000 0.801 12 P CB 0.843 31.971 31.700 -0.954 0.000 1.127 13 W N -0.778 120.106 121.300 -0.693 0.000 2.666 13 W HA 0.517 5.176 4.660 -0.001 0.000 0.334 13 W C 0.468 176.512 176.519 -0.792 0.000 1.051 13 W CA 0.284 57.142 57.345 -0.812 0.000 1.224 13 W CB 2.023 30.823 29.460 -1.101 0.000 1.405 13 W HN 0.888 nan 8.180 nan 0.000 0.513 14 G N 0.799 109.090 108.800 -0.848 0.000 2.250 14 G HA2 0.200 4.159 3.960 -0.001 0.000 0.252 14 G HA3 0.200 4.159 3.960 -0.001 0.000 0.252 14 G C -0.473 174.200 174.900 -0.380 0.000 1.325 14 G CA -0.433 44.329 45.100 -0.563 0.000 1.091 14 G HN 0.728 nan 8.290 nan 0.000 0.476 15 G N -1.082 107.643 108.800 -0.125 0.000 2.557 15 G HA2 0.478 4.437 3.960 -0.001 0.000 0.292 15 G HA3 0.478 4.437 3.960 -0.001 0.000 0.292 15 G C 0.472 175.328 174.900 -0.072 0.000 1.237 15 G CA 0.180 45.248 45.100 -0.054 0.000 0.978 15 G HN 0.556 nan 8.290 nan 0.000 0.498 16 N N -0.404 118.277 118.700 -0.032 0.000 2.299 16 N HA 0.064 4.804 4.740 -0.001 0.000 0.187 16 N C 1.345 176.851 175.510 -0.007 0.000 1.099 16 N CA 0.255 53.286 53.050 -0.032 0.000 0.867 16 N CB 0.609 39.086 38.487 -0.018 0.000 0.974 16 N HN 0.521 nan 8.380 nan 0.000 0.477 17 G N -0.472 108.334 108.800 0.010 0.000 2.611 17 G HA2 0.434 4.394 3.960 -0.001 0.000 0.273 17 G HA3 0.434 4.394 3.960 -0.001 0.000 0.273 17 G C 0.581 175.501 174.900 0.033 0.000 1.305 17 G CA 0.338 45.449 45.100 0.018 0.000 1.010 17 G HN 0.330 nan 8.290 nan 0.000 0.509 18 G N -1.113 107.714 108.800 0.045 0.000 2.752 18 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.234 18 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.234 18 G C -0.286 174.665 174.900 0.085 0.000 1.367 18 G CA 0.243 45.388 45.100 0.075 0.000 0.879 18 G HN 0.748 nan 8.290 nan 0.000 0.563 19 K N -0.217 120.259 120.400 0.126 0.000 2.207 19 K HA 0.549 4.868 4.320 -0.001 0.000 0.255 19 K C 0.365 177.073 176.600 0.179 0.000 0.941 19 K CA -1.056 55.308 56.287 0.128 0.000 0.825 19 K CB 1.641 34.218 32.500 0.129 0.000 1.119 19 K HN 0.601 nan 8.250 nan 0.000 0.430 20 R N 3.507 124.072 120.500 0.108 0.000 2.502 20 R HA -0.002 4.337 4.340 -0.001 0.000 0.292 20 R C -0.873 175.518 176.300 0.152 0.000 0.998 20 R CA 0.313 56.450 56.100 0.061 0.000 1.056 20 R CB 0.162 30.473 30.300 0.018 0.000 0.939 20 R HN 0.631 nan 8.270 nan 0.000 0.411 21 W N 4.880 126.184 121.300 0.008 0.000 2.894 21 W HA 0.712 5.372 4.660 -0.000 0.000 0.345 21 W C -1.708 174.757 176.519 -0.089 0.000 1.152 21 W CA -1.475 55.841 57.345 -0.049 0.000 1.089 21 W CB 0.757 30.108 29.460 -0.183 0.000 1.454 21 W HN 0.498 nan 8.180 nan 0.000 0.589 22 L N 1.601 122.887 121.223 0.105 0.000 2.592 22 L HA 0.351 4.690 4.340 -0.001 0.000 0.258 22 L C -1.728 175.213 176.870 0.118 0.000 0.926 22 L CA -0.264 54.545 54.840 -0.052 0.000 0.885 22 L CB 2.276 44.277 42.059 -0.096 0.000 1.380 22 L HN 0.575 nan 8.230 nan 0.000 0.415 23 Q N 2.517 122.357 119.800 0.066 0.000 2.268 23 Q HA 0.669 5.008 4.340 -0.001 0.000 0.266 23 Q C -1.241 174.614 176.000 -0.241 0.000 1.006 23 Q CA -0.259 55.563 55.803 0.032 0.000 0.824 23 Q CB 2.218 31.142 28.738 0.310 0.000 1.306 23 Q HN 0.751 nan 8.270 nan 0.000 0.424 24 T N -0.661 113.632 114.554 -0.434 0.000 2.773 24 T HA 0.858 5.207 4.350 -0.001 0.000 0.278 24 T C 0.256 174.498 174.700 -0.764 0.000 1.011 24 T CA -0.312 61.468 62.100 -0.535 0.000 1.014 24 T CB 1.331 69.882 68.868 -0.528 0.000 1.293 24 T HN 0.522 nan 8.240 nan 0.000 0.554 25 A N -1.071 121.438 122.820 -0.518 0.000 2.379 25 A HA 0.349 4.669 4.320 -0.001 0.000 0.236 25 A C 0.350 177.873 177.584 -0.102 0.000 1.272 25 A CA -0.062 51.779 52.037 -0.326 0.000 0.886 25 A CB -1.342 17.655 19.000 -0.005 0.000 0.962 25 A HN 1.093 nan 8.150 nan 0.000 0.504 26 H N -1.521 117.422 119.070 -0.211 0.000 2.604 26 H HA -0.184 4.371 4.556 -0.001 0.000 0.321 26 H C 1.455 176.755 175.328 -0.047 0.000 1.132 26 H CA 1.148 57.125 56.048 -0.118 0.000 1.129 26 H CB -1.411 28.281 29.762 -0.117 0.000 1.526 26 H HN 1.233 nan 8.280 nan 0.000 0.415 27 G N -2.475 106.323 108.800 -0.004 0.000 2.241 27 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 27 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 27 G C 0.991 175.918 174.900 0.044 0.000 0.998 27 G CA 0.362 45.473 45.100 0.018 0.000 0.621 27 G HN 1.010 nan 8.290 nan 0.000 0.519 28 G N -0.281 108.568 108.800 0.082 0.000 3.329 28 G HA2 0.590 4.549 3.960 -0.001 0.000 0.180 28 G HA3 0.590 4.549 3.960 -0.001 0.000 0.180 28 G C 0.026 174.988 174.900 0.104 0.000 1.640 28 G CA 0.571 45.741 45.100 0.116 0.000 1.018 28 G HN 0.711 nan 8.290 nan 0.000 0.581 29 K N -0.541 119.956 120.400 0.160 0.000 2.502 29 K HA 0.438 4.757 4.320 -0.001 0.000 0.257 29 K C -0.971 175.769 176.600 0.234 0.000 0.938 29 K CA -0.784 55.597 56.287 0.156 0.000 0.819 29 K CB 1.955 34.540 32.500 0.141 0.000 1.333 29 K HN 0.182 nan 8.250 nan 0.000 0.434 30 I N 4.005 124.713 120.570 0.230 0.000 2.496 30 I HA 0.035 4.205 4.170 -0.001 0.000 0.285 30 I C 1.336 177.687 176.117 0.391 0.000 1.080 30 I CA 0.222 61.719 61.300 0.329 0.000 1.404 30 I CB 1.104 39.316 38.000 0.353 0.000 1.403 30 I HN 0.905 nan 8.210 nan 0.000 0.539 31 T N 0.352 115.096 114.554 0.316 0.000 2.959 31 T HA 0.205 4.554 4.350 -0.001 0.000 0.254 31 T C 0.642 175.322 174.700 -0.034 0.000 1.003 31 T CA -0.170 62.070 62.100 0.233 0.000 0.950 31 T CB 0.456 69.403 68.868 0.131 0.000 1.090 31 T HN 0.418 nan 8.240 nan 0.000 0.503 32 S N 0.237 115.882 115.700 -0.091 0.000 2.543 32 S HA 0.650 5.120 4.470 -0.001 0.000 0.271 32 S C -1.488 172.948 174.600 -0.275 0.000 1.148 32 S CA -0.823 57.169 58.200 -0.347 0.000 0.914 32 S CB 1.434 64.470 63.200 -0.272 0.000 1.096 32 S HN 0.381 nan 8.310 nan 0.000 0.471 33 I N 3.527 123.807 120.570 -0.484 0.000 2.389 33 I HA 0.481 4.650 4.170 -0.001 0.000 0.288 33 I C -0.968 174.857 176.117 -0.486 0.000 0.999 33 I CA -0.554 60.468 61.300 -0.463 0.000 1.129 33 I CB 1.466 39.100 38.000 -0.609 0.000 1.288 33 I HN 0.469 nan 8.210 nan 0.000 0.444 34 I N 7.396 127.697 120.570 -0.449 0.000 2.330 34 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 34 I C -0.344 175.542 176.117 -0.386 0.000 1.001 34 I CA -0.271 60.807 61.300 -0.370 0.000 1.193 34 I CB 1.049 38.886 38.000 -0.273 0.000 1.345 34 I HN 0.357 nan 8.210 nan 0.000 0.461 35 I N 6.604 126.948 120.570 -0.376 0.000 2.465 35 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 35 I C -0.414 175.595 176.117 -0.179 0.000 1.014 35 I CA -0.832 60.280 61.300 -0.314 0.000 1.093 35 I CB 1.704 39.428 38.000 -0.460 0.000 1.267 35 I HN 0.439 nan 8.210 nan 0.000 0.431 36 K N 5.049 125.403 120.400 -0.077 0.000 2.389 36 K HA 0.604 4.924 4.320 -0.001 0.000 0.261 36 K C -0.274 176.409 176.600 0.139 0.000 1.014 36 K CA -0.386 55.929 56.287 0.048 0.000 0.920 36 K CB 2.054 34.599 32.500 0.075 0.000 1.149 36 K HN 0.855 nan 8.250 nan 0.000 0.444 37 G N 1.071 109.952 108.800 0.135 0.000 2.617 37 G HA2 0.646 4.605 3.960 -0.001 0.000 0.306 37 G HA3 0.646 4.605 3.960 -0.001 0.000 0.306 37 G C -0.390 174.601 174.900 0.153 0.000 1.360 37 G CA -0.525 44.611 45.100 0.060 0.000 0.983 37 G HN 0.592 nan 8.290 nan 0.000 0.496 38 G N -0.097 108.746 108.800 0.073 0.000 3.190 38 G HA2 0.402 4.362 3.960 -0.001 0.000 0.191 38 G HA3 0.402 4.362 3.960 -0.001 0.000 0.191 38 G C 1.501 176.434 174.900 0.056 0.000 1.523 38 G CA 1.149 46.394 45.100 0.241 0.000 0.842 38 G HN 1.170 nan 8.290 nan 0.000 0.782 39 T N -1.538 113.102 114.554 0.145 0.000 2.977 39 T HA 0.059 4.408 4.350 -0.001 0.000 0.271 39 T C 1.004 175.654 174.700 -0.084 0.000 1.105 39 T CA 1.556 63.715 62.100 0.099 0.000 1.116 39 T CB -1.234 67.795 68.868 0.268 0.000 0.878 39 T HN 1.420 nan 8.240 nan 0.000 0.509 40 C N -0.623 118.402 119.300 -0.459 0.000 3.293 40 C HA 0.734 5.194 4.460 -0.001 0.000 0.362 40 C C -0.915 173.574 174.990 -0.834 0.000 1.539 40 C CA -1.682 57.010 59.018 -0.544 0.000 1.201 40 C CB 0.646 28.012 27.740 -0.623 0.000 1.770 40 C HN 0.216 nan 8.230 nan 0.000 0.440 41 I N 2.565 122.811 120.570 -0.540 0.000 2.294 41 I HA 0.244 4.414 4.170 -0.001 0.000 0.295 41 I C 0.370 176.232 176.117 -0.425 0.000 1.098 41 I CA -0.108 60.958 61.300 -0.390 0.000 1.277 41 I CB -0.289 37.639 38.000 -0.121 0.000 1.434 41 I HN 0.701 nan 8.210 nan 0.000 0.498 42 F N 2.924 122.819 119.950 -0.093 0.000 2.367 42 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 42 F C 1.375 177.120 175.800 -0.092 0.000 1.094 42 F CA 0.378 58.314 58.000 -0.106 0.000 1.409 42 F CB 0.057 39.009 39.000 -0.080 0.000 1.064 42 F HN 0.501 nan 8.300 nan 0.000 0.528 43 S N -0.716 115.012 115.700 0.047 0.000 2.543 43 S HA 0.576 5.046 4.470 -0.001 0.000 0.274 43 S C -1.586 172.936 174.600 -0.131 0.000 1.149 43 S CA -0.760 57.411 58.200 -0.049 0.000 0.866 43 S CB 1.212 64.380 63.200 -0.054 0.000 1.111 43 S HN 0.093 nan 8.310 nan 0.000 0.457 44 I N 2.792 123.236 120.570 -0.210 0.000 2.722 44 I HA 0.603 4.772 4.170 -0.001 0.000 0.295 44 I C -1.301 174.518 176.117 -0.497 0.000 1.161 44 I CA -0.292 60.800 61.300 -0.346 0.000 1.032 44 I CB 1.967 39.794 38.000 -0.288 0.000 1.244 44 I HN 0.870 nan 8.210 nan 0.000 0.421 45 Q N 5.612 125.015 119.800 -0.663 0.000 2.379 45 Q HA 0.543 4.882 4.340 -0.001 0.000 0.278 45 Q C -2.161 173.418 176.000 -0.702 0.000 1.068 45 Q CA -0.583 54.867 55.803 -0.587 0.000 0.816 45 Q CB 2.404 30.926 28.738 -0.360 0.000 1.387 45 Q HN 0.574 nan 8.270 nan 0.000 0.413 46 F N 0.871 120.870 119.950 0.082 0.000 2.546 46 F HA 0.647 5.173 4.527 -0.001 0.000 0.320 46 F C -0.509 175.357 175.800 0.109 0.000 1.076 46 F CA -0.959 57.118 58.000 0.128 0.000 0.928 46 F CB 2.052 41.235 39.000 0.304 0.000 1.189 46 F HN 0.217 nan 8.300 nan 0.000 0.465 47 V N 2.924 122.951 119.914 0.188 0.000 2.495 47 V HA 0.541 4.660 4.120 -0.001 0.000 0.298 47 V C -1.000 175.221 176.094 0.212 0.000 1.031 47 V CA -0.873 61.386 62.300 -0.069 0.000 0.871 47 V CB 1.409 33.026 31.823 -0.343 0.000 0.988 47 V HN 0.727 nan 8.190 nan 0.000 0.432 48 Y N 2.247 122.622 120.300 0.125 0.000 2.644 48 Y HA 0.844 5.394 4.550 -0.001 0.000 0.338 48 Y C -0.820 175.226 175.900 0.244 0.000 1.119 48 Y CA -1.502 56.706 58.100 0.181 0.000 1.060 48 Y CB 1.765 40.335 38.460 0.185 0.000 1.294 48 Y HN 0.391 nan 8.280 nan 0.000 0.472 49 K N 1.192 121.810 120.400 0.363 0.000 2.375 49 K HA 0.328 4.647 4.320 -0.001 0.000 0.249 49 K C -1.626 175.191 176.600 0.362 0.000 0.942 49 K CA -0.993 55.478 56.287 0.306 0.000 0.806 49 K CB 2.104 34.718 32.500 0.190 0.000 1.227 49 K HN 0.864 nan 8.250 nan 0.000 0.430 50 D N 0.597 121.221 120.400 0.373 0.000 2.432 50 D HA 0.121 4.761 4.640 -0.001 0.000 0.258 50 D C 0.684 177.098 176.300 0.191 0.000 1.146 50 D CA -0.569 53.601 54.000 0.283 0.000 1.015 50 D CB 0.730 41.713 40.800 0.306 0.000 1.107 50 D HN 0.154 nan 8.370 nan 0.000 0.529 51 K N -0.516 119.968 120.400 0.141 0.000 2.293 51 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 51 K C -0.018 176.637 176.600 0.093 0.000 1.045 51 K CA 1.157 57.504 56.287 0.101 0.000 0.933 51 K CB -0.181 32.365 32.500 0.077 0.000 0.736 51 K HN 0.511 nan 8.250 nan 0.000 0.463 52 D N 0.425 120.890 120.400 0.107 0.000 2.427 52 D HA 0.038 4.678 4.640 -0.001 0.000 0.224 52 D C -0.165 176.183 176.300 0.080 0.000 1.157 52 D CA -0.120 53.930 54.000 0.083 0.000 0.828 52 D CB 0.177 41.023 40.800 0.077 0.000 0.974 52 D HN 0.053 nan 8.370 nan 0.000 0.498 53 N N 0.454 119.213 118.700 0.098 0.000 2.782 53 N HA -0.183 4.557 4.740 -0.001 0.000 0.251 53 N C -0.174 175.374 175.510 0.064 0.000 1.101 53 N CA 0.446 53.546 53.050 0.084 0.000 0.764 53 N CB -1.530 36.990 38.487 0.056 0.000 1.122 53 N HN 0.408 nan 8.380 nan 0.000 0.561 54 I N 1.181 121.804 120.570 0.088 0.000 2.474 54 I HA 0.072 4.242 4.170 -0.001 0.000 0.287 54 I C 1.088 177.158 176.117 -0.078 0.000 1.048 54 I CA -0.134 61.145 61.300 -0.036 0.000 1.383 54 I CB 0.929 38.881 38.000 -0.080 0.000 1.412 54 I HN 0.025 nan 8.210 nan 0.000 0.531 55 E N 5.438 125.510 120.200 -0.212 0.000 2.283 55 E HA 0.344 4.694 4.350 -0.001 0.000 0.278 55 E C -1.690 174.657 176.600 -0.422 0.000 1.027 55 E CA -0.358 55.935 56.400 -0.178 0.000 0.843 55 E CB 0.843 30.496 29.700 -0.078 0.000 1.062 55 E HN 0.369 nan 8.360 nan 0.000 0.401 56 Y N 1.151 121.253 120.300 -0.330 0.000 2.576 56 Y HA 0.376 4.925 4.550 -0.001 0.000 0.346 56 Y C -0.267 175.484 175.900 -0.249 0.000 1.018 56 Y CA -0.820 57.051 58.100 -0.381 0.000 1.050 56 Y CB 1.913 39.818 38.460 -0.924 0.000 1.280 56 Y HN 0.489 nan 8.280 nan 0.000 0.474 57 H N -0.003 119.047 119.070 -0.033 0.000 2.572 57 H HA 0.490 5.045 4.556 -0.001 0.000 0.359 57 H C -0.614 174.834 175.328 0.200 0.000 1.134 57 H CA -0.912 55.171 56.048 0.059 0.000 1.187 57 H CB 2.323 32.087 29.762 0.002 0.000 1.597 57 H HN 0.721 nan 8.280 nan 0.000 0.524 58 S N 1.942 117.879 115.700 0.395 0.000 2.681 58 S HA 0.456 4.926 4.470 -0.001 0.000 0.270 58 S C 0.826 175.455 174.600 0.048 0.000 1.209 58 S CA -0.430 57.988 58.200 0.363 0.000 0.988 58 S CB 1.424 64.957 63.200 0.556 0.000 1.006 58 S HN 0.703 nan 8.310 nan 0.000 0.558 59 G N -0.061 108.665 108.800 -0.123 0.000 2.588 59 G HA2 0.391 4.350 3.960 -0.001 0.000 0.278 59 G HA3 0.391 4.350 3.960 -0.001 0.000 0.278 59 G C -0.796 173.671 174.900 -0.721 0.000 1.307 59 G CA -0.967 43.947 45.100 -0.309 0.000 1.016 59 G HN 0.770 nan 8.290 nan 0.000 0.503 60 K N -0.502 119.543 120.400 -0.593 0.000 2.205 60 K HA 0.307 4.626 4.320 -0.001 0.000 0.279 60 K C -1.217 174.892 176.600 -0.818 0.000 1.027 60 K CA 0.006 55.905 56.287 -0.647 0.000 0.932 60 K CB 1.285 33.586 32.500 -0.331 0.000 1.032 60 K HN 0.303 nan 8.250 nan 0.000 0.466 61 F N 1.499 121.225 119.950 -0.374 0.000 2.293 61 F HA 0.388 4.915 4.527 -0.001 0.000 0.370 61 F C 0.749 176.346 175.800 -0.339 0.000 1.090 61 F CA -0.450 57.230 58.000 -0.535 0.000 1.133 61 F CB 1.473 39.696 39.000 -1.295 0.000 1.360 61 F HN 0.700 nan 8.300 nan 0.000 0.489 62 G N 1.149 109.907 108.800 -0.071 0.000 3.363 62 G HA2 0.066 4.025 3.960 -0.001 0.000 0.685 62 G HA3 0.066 4.025 3.960 -0.001 0.000 0.685 62 G C -0.242 174.632 174.900 -0.043 0.000 1.199 62 G CA -0.526 44.562 45.100 -0.019 0.000 0.946 62 G HN 0.888 nan 8.290 nan 0.000 0.558 63 V N 0.455 120.362 119.914 -0.012 0.000 3.578 63 V HA 0.520 4.640 4.120 -0.001 0.000 0.290 63 V C 1.502 177.582 176.094 -0.024 0.000 1.376 63 V CA 0.243 62.522 62.300 -0.035 0.000 1.083 63 V CB -0.396 31.406 31.823 -0.036 0.000 0.911 63 V HN 0.656 nan 8.190 nan 0.000 0.433 64 L N 1.395 122.627 121.223 0.015 0.000 2.543 64 L HA 0.770 5.110 4.340 -0.001 0.000 0.231 64 L C 0.964 177.794 176.870 -0.068 0.000 1.194 64 L CA 0.471 55.292 54.840 -0.033 0.000 0.823 64 L CB 0.201 42.257 42.059 -0.004 0.000 1.374 64 L HN 0.489 nan 8.230 nan 0.000 0.507 65 G N 0.474 109.099 108.800 -0.291 0.000 2.777 65 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.686 65 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.686 65 G C -0.606 174.204 174.900 -0.150 0.000 1.177 65 G CA -0.034 44.885 45.100 -0.302 0.000 0.775 65 G HN 0.788 nan 8.290 nan 0.000 0.613 66 D N 0.779 121.099 120.400 -0.132 0.000 3.032 66 D HA 0.116 4.755 4.640 -0.001 0.000 0.280 66 D C 1.409 177.685 176.300 -0.040 0.000 1.381 66 D CA 0.869 54.822 54.000 -0.077 0.000 1.068 66 D CB -0.455 40.300 40.800 -0.074 0.000 1.148 66 D HN 0.974 nan 8.370 nan 0.000 0.401 67 K N 0.673 121.062 120.400 -0.019 0.000 2.402 67 K HA 0.430 4.749 4.320 -0.001 0.000 0.265 67 K C -0.378 176.223 176.600 0.002 0.000 0.978 67 K CA -0.229 56.059 56.287 0.001 0.000 0.913 67 K CB 0.290 32.805 32.500 0.025 0.000 0.954 67 K HN 0.309 nan 8.250 nan 0.000 0.511 68 A N 1.323 124.137 122.820 -0.010 0.000 2.574 68 A HA 0.374 4.693 4.320 -0.001 0.000 0.297 68 A C -1.582 175.975 177.584 -0.044 0.000 1.062 68 A CA -0.936 51.078 52.037 -0.039 0.000 0.686 68 A CB 1.525 20.484 19.000 -0.069 0.000 1.285 68 A HN 0.774 nan 8.150 nan 0.000 0.403 69 E N 0.495 120.640 120.200 -0.092 0.000 2.187 69 E HA 0.634 4.984 4.350 -0.001 0.000 0.268 69 E C -1.133 175.328 176.600 -0.232 0.000 0.896 69 E CA -0.568 55.774 56.400 -0.097 0.000 0.766 69 E CB 2.355 32.045 29.700 -0.015 0.000 1.142 69 E HN 0.525 nan 8.360 nan 0.000 0.408 70 T N 3.099 117.547 114.554 -0.176 0.000 2.848 70 T HA 0.487 4.836 4.350 -0.001 0.000 0.285 70 T C -0.332 174.218 174.700 -0.249 0.000 0.995 70 T CA -0.677 61.275 62.100 -0.248 0.000 0.970 70 T CB 0.551 69.305 68.868 -0.191 0.000 0.976 70 T HN 0.408 nan 8.240 nan 0.000 0.441 71 I N 0.200 120.519 120.570 -0.418 0.000 2.406 71 I HA 0.713 4.883 4.170 -0.001 0.000 0.290 71 I C -0.724 174.927 176.117 -0.776 0.000 0.999 71 I CA -0.620 60.354 61.300 -0.544 0.000 1.124 71 I CB 1.788 39.345 38.000 -0.737 0.000 1.289 71 I HN 0.366 nan 8.210 nan 0.000 0.441 72 T N 6.569 120.785 114.554 -0.564 0.000 2.809 72 T HA 0.529 4.879 4.350 -0.001 0.000 0.284 72 T C -0.418 174.089 174.700 -0.321 0.000 0.992 72 T CA -0.215 61.587 62.100 -0.496 0.000 0.957 72 T CB 0.698 69.428 68.868 -0.230 0.000 0.942 72 T HN 0.345 nan 8.240 nan 0.000 0.439 73 F N 1.898 121.813 119.950 -0.058 0.000 2.399 73 F HA 0.581 5.108 4.527 -0.001 0.000 0.342 73 F C 1.217 177.040 175.800 0.039 0.000 1.106 73 F CA -1.177 56.823 58.000 0.001 0.000 1.196 73 F CB 0.592 39.595 39.000 0.004 0.000 1.163 73 F HN 0.567 nan 8.300 nan 0.000 0.547 74 A N 2.036 125.018 122.820 0.271 0.000 2.386 74 A HA 0.134 4.453 4.320 -0.001 0.000 0.246 74 A C 1.357 179.033 177.584 0.155 0.000 1.089 74 A CA -0.528 51.611 52.037 0.170 0.000 0.790 74 A CB 0.305 19.393 19.000 0.147 0.000 1.042 74 A HN 0.829 nan 8.150 nan 0.000 0.497 75 E N 0.638 120.904 120.200 0.111 0.000 2.160 75 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 75 E C 0.370 177.021 176.600 0.085 0.000 0.991 75 E CA 1.613 58.070 56.400 0.095 0.000 0.810 75 E CB -0.126 29.618 29.700 0.073 0.000 0.742 75 E HN 0.800 nan 8.360 nan 0.000 0.466 76 D N -0.025 120.424 120.400 0.081 0.000 2.424 76 D HA 0.023 4.663 4.640 -0.001 0.000 0.220 76 D C 0.093 176.431 176.300 0.064 0.000 1.150 76 D CA -0.138 53.900 54.000 0.065 0.000 0.831 76 D CB -0.203 40.631 40.800 0.056 0.000 0.981 76 D HN 0.068 nan 8.370 nan 0.000 0.500 77 E N 0.607 120.853 120.200 0.076 0.000 2.166 77 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 77 E C -1.155 175.422 176.600 -0.037 0.000 0.941 77 E CA -0.592 55.840 56.400 0.053 0.000 0.784 77 E CB 1.108 30.884 29.700 0.126 0.000 1.115 77 E HN -0.063 nan 8.360 nan 0.000 0.399 78 D N 4.071 124.432 120.400 -0.066 0.000 2.738 78 D HA 0.299 4.938 4.640 -0.001 0.000 0.237 78 D C -0.096 176.134 176.300 -0.117 0.000 1.123 78 D CA -0.543 53.396 54.000 -0.102 0.000 0.856 78 D CB 1.686 42.487 40.800 0.002 0.000 1.552 78 D HN 0.492 nan 8.370 nan 0.000 0.480 79 I N 1.230 121.704 120.570 -0.160 0.000 2.683 79 I HA -0.070 4.099 4.170 -0.001 0.000 0.286 79 I C 1.774 178.045 176.117 0.257 0.000 1.175 79 I CA 0.676 61.965 61.300 -0.019 0.000 1.429 79 I CB 0.637 38.633 38.000 -0.007 0.000 1.371 79 I HN 0.458 nan 8.210 nan 0.000 0.569 80 T N 1.577 116.286 114.554 0.259 0.000 2.975 80 T HA 0.600 4.950 4.350 -0.001 0.000 0.257 80 T C 0.188 175.142 174.700 0.424 0.000 1.003 80 T CA 0.051 62.341 62.100 0.316 0.000 0.932 80 T CB 0.580 69.550 68.868 0.171 0.000 1.087 80 T HN 0.725 nan 8.240 nan 0.000 0.512 81 A N 0.658 123.696 122.820 0.363 0.000 2.594 81 A HA 0.714 5.033 4.320 -0.001 0.000 0.296 81 A C -1.933 175.725 177.584 0.122 0.000 1.056 81 A CA -0.916 51.305 52.037 0.306 0.000 0.693 81 A CB 0.992 20.101 19.000 0.181 0.000 1.278 81 A HN 0.540 nan 8.150 nan 0.000 0.408 82 I N 1.621 122.254 120.570 0.105 0.000 2.498 82 I HA 0.778 4.947 4.170 -0.001 0.000 0.290 82 I C -0.230 175.827 176.117 -0.101 0.000 1.032 82 I CA -0.025 61.229 61.300 -0.076 0.000 1.073 82 I CB 1.980 40.032 38.000 0.087 0.000 1.251 82 I HN 1.019 nan 8.210 nan 0.000 0.426 83 S N 4.502 119.985 115.700 -0.362 0.000 2.671 83 S HA 1.036 5.506 4.470 -0.001 0.000 0.277 83 S C -0.467 173.549 174.600 -0.973 0.000 1.165 83 S CA -0.236 57.552 58.200 -0.686 0.000 0.822 83 S CB 1.748 64.658 63.200 -0.483 0.000 1.150 83 S HN 1.141 nan 8.310 nan 0.000 0.479 84 G N -0.040 107.823 108.800 -1.562 0.000 2.393 84 G HA2 0.629 4.589 3.960 -0.001 0.000 0.264 84 G HA3 0.629 4.589 3.960 -0.001 0.000 0.264 84 G C -1.073 173.396 174.900 -0.719 0.000 1.221 84 G CA 0.124 44.651 45.100 -0.956 0.000 0.912 84 G HN 1.761 nan 8.290 nan 0.000 0.483 85 T N -1.836 112.633 114.554 -0.141 0.000 2.894 85 T HA 0.768 5.117 4.350 -0.001 0.000 0.309 85 T C -1.008 173.852 174.700 0.267 0.000 1.208 85 T CA -0.551 61.547 62.100 -0.003 0.000 1.016 85 T CB 1.909 70.704 68.868 -0.121 0.000 1.192 85 T HN 1.748 nan 8.240 nan 0.000 0.491 86 F N -0.797 119.266 119.950 0.189 0.000 2.603 86 F HA 1.010 5.536 4.527 -0.001 0.000 0.317 86 F C 0.121 175.984 175.800 0.105 0.000 1.066 86 F CA -0.640 57.453 58.000 0.156 0.000 0.941 86 F CB 1.633 40.743 39.000 0.184 0.000 1.291 86 F HN 1.114 nan 8.300 nan 0.000 0.472 87 G N -0.073 108.867 108.800 0.234 0.000 2.348 87 G HA2 0.587 4.546 3.960 -0.001 0.000 0.296 87 G HA3 0.587 4.546 3.960 -0.001 0.000 0.296 87 G C -1.887 173.119 174.900 0.177 0.000 1.258 87 G CA -0.450 44.728 45.100 0.131 0.000 0.868 87 G HN 1.108 nan 8.290 nan 0.000 0.488 88 A N -0.999 121.900 122.820 0.132 0.000 2.371 88 A HA 0.659 4.979 4.320 -0.001 0.000 0.257 88 A C -1.014 176.693 177.584 0.204 0.000 1.089 88 A CA -0.024 52.105 52.037 0.153 0.000 0.794 88 A CB 0.511 19.566 19.000 0.092 0.000 1.029 88 A HN 1.837 nan 8.150 nan 0.000 0.488 89 Y N 2.465 122.819 120.300 0.090 0.000 2.325 89 Y HA 0.436 4.985 4.550 -0.001 0.000 0.336 89 Y C -0.291 175.750 175.900 0.235 0.000 1.130 89 Y CA -0.793 57.378 58.100 0.119 0.000 1.264 89 Y CB -0.395 38.172 38.460 0.179 0.000 1.128 89 Y HN 0.922 nan 8.280 nan 0.000 0.469 90 Y N 1.021 121.210 120.300 -0.185 0.000 2.885 90 Y HA -0.502 4.047 4.550 -0.001 0.000 0.466 90 Y C 2.320 178.258 175.900 0.063 0.000 1.189 90 Y CA 1.905 59.931 58.100 -0.123 0.000 2.539 90 Y CB -1.302 37.025 38.460 -0.221 0.000 1.224 90 Y HN 0.750 nan 8.280 nan 0.000 0.631 91 H N 1.797 120.995 119.070 0.214 0.000 2.407 91 H HA -0.185 4.371 4.556 -0.001 0.000 0.293 91 H C 0.772 176.181 175.328 0.136 0.000 1.122 91 H CA 2.526 58.659 56.048 0.141 0.000 1.232 91 H CB -0.100 29.739 29.762 0.127 0.000 1.361 91 H HN 0.416 nan 8.280 nan 0.000 0.498 92 M N -1.955 117.849 119.600 0.340 0.000 2.826 92 M HA 0.413 4.893 4.480 -0.001 0.000 0.284 92 M C -0.517 175.924 176.300 0.236 0.000 1.191 92 M CA -0.835 54.619 55.300 0.257 0.000 0.745 92 M CB 1.461 34.147 32.600 0.144 0.000 1.750 92 M HN -0.209 nan 8.290 nan 0.000 0.434 93 T N 2.068 116.739 114.554 0.196 0.000 2.758 93 T HA 0.667 5.016 4.350 -0.001 0.000 0.285 93 T C -0.341 174.464 174.700 0.175 0.000 0.981 93 T CA -0.519 61.705 62.100 0.207 0.000 0.965 93 T CB 1.116 70.103 68.868 0.198 0.000 0.927 93 T HN 0.661 nan 8.240 nan 0.000 0.448 94 V N 0.714 120.747 119.914 0.198 0.000 3.202 94 V HA 0.727 4.847 4.120 -0.001 0.000 0.306 94 V C -0.603 175.594 176.094 0.171 0.000 1.283 94 V CA -1.153 61.226 62.300 0.132 0.000 1.065 94 V CB 1.450 33.309 31.823 0.061 0.000 1.079 94 V HN 0.483 nan 8.190 nan 0.000 0.448 95 V N 2.276 122.265 119.914 0.125 0.000 2.479 95 V HA 0.260 4.379 4.120 -0.001 0.000 0.281 95 V C 1.705 177.843 176.094 0.073 0.000 1.031 95 V CA 0.992 63.404 62.300 0.186 0.000 1.038 95 V CB 0.436 32.364 31.823 0.175 0.000 0.981 95 V HN 1.219 nan 8.190 nan 0.000 0.478 96 T N 0.325 114.938 114.554 0.098 0.000 3.040 96 T HA 0.156 4.505 4.350 -0.001 0.000 0.252 96 T C 0.652 175.340 174.700 -0.020 0.000 1.064 96 T CA 0.495 62.590 62.100 -0.007 0.000 1.110 96 T CB 0.255 69.130 68.868 0.013 0.000 0.921 96 T HN 0.766 nan 8.240 nan 0.000 0.480 97 S N 0.014 115.729 115.700 0.025 0.000 2.570 97 S HA 0.750 5.219 4.470 -0.001 0.000 0.270 97 S C -1.602 173.003 174.600 0.008 0.000 1.149 97 S CA -1.090 57.114 58.200 0.007 0.000 0.837 97 S CB 1.710 64.885 63.200 -0.041 0.000 1.124 97 S HN 0.287 nan 8.310 nan 0.000 0.465 98 L N 0.888 122.129 121.223 0.031 0.000 2.393 98 L HA 0.774 5.113 4.340 -0.001 0.000 0.260 98 L C -0.914 175.913 176.870 -0.071 0.000 1.002 98 L CA -0.576 54.226 54.840 -0.062 0.000 0.818 98 L CB 2.822 44.881 42.059 -0.000 0.000 1.369 98 L HN 0.879 nan 8.230 nan 0.000 0.412 99 T N 1.319 115.696 114.554 -0.296 0.000 2.921 99 T HA 0.593 4.942 4.350 -0.001 0.000 0.297 99 T C -1.086 173.462 174.700 -0.253 0.000 1.013 99 T CA -0.406 61.594 62.100 -0.168 0.000 0.990 99 T CB 1.099 69.850 68.868 -0.195 0.000 1.023 99 T HN 0.112 nan 8.240 nan 0.000 0.447 100 F N 2.015 122.097 119.950 0.220 0.000 2.469 100 F HA 0.598 5.124 4.527 -0.001 0.000 0.332 100 F C 0.475 176.435 175.800 0.268 0.000 1.103 100 F CA -0.827 57.305 58.000 0.221 0.000 0.979 100 F CB 1.974 41.140 39.000 0.276 0.000 1.137 100 F HN 0.341 nan 8.300 nan 0.000 0.463 101 Q N 1.882 121.891 119.800 0.348 0.000 2.365 101 Q HA 0.622 4.961 4.340 -0.001 0.000 0.269 101 Q C -0.820 175.320 176.000 0.233 0.000 1.061 101 Q CA -0.642 55.315 55.803 0.257 0.000 0.816 101 Q CB 2.284 31.102 28.738 0.132 0.000 1.325 101 Q HN 0.853 nan 8.270 nan 0.000 0.446 102 T N -0.930 113.752 114.554 0.213 0.000 2.773 102 T HA 0.304 4.654 4.350 -0.001 0.000 0.278 102 T C 0.727 175.486 174.700 0.099 0.000 1.011 102 T CA -0.588 61.586 62.100 0.123 0.000 1.014 102 T CB 0.582 69.511 68.868 0.102 0.000 1.293 102 T HN 0.733 nan 8.240 nan 0.000 0.554 103 N N 0.248 118.990 118.700 0.070 0.000 2.575 103 N HA -0.013 4.727 4.740 -0.001 0.000 0.192 103 N C 0.726 176.273 175.510 0.062 0.000 1.200 103 N CA 0.198 53.284 53.050 0.060 0.000 0.897 103 N CB -0.127 38.389 38.487 0.049 0.000 0.990 103 N HN 0.462 nan 8.380 nan 0.000 0.449 104 K N -0.021 120.429 120.400 0.084 0.000 2.380 104 K HA 0.164 4.483 4.320 -0.001 0.000 0.200 104 K C 0.527 177.142 176.600 0.025 0.000 1.201 104 K CA 0.659 56.990 56.287 0.074 0.000 0.916 104 K CB 1.012 33.587 32.500 0.125 0.000 1.187 104 K HN 0.497 nan 8.250 nan 0.000 0.498 105 K N -0.771 119.628 120.400 -0.002 0.000 2.614 105 K HA 0.406 4.725 4.320 -0.001 0.000 0.293 105 K C -1.113 175.362 176.600 -0.209 0.000 1.045 105 K CA -0.866 55.328 56.287 -0.155 0.000 0.880 105 K CB 1.339 33.665 32.500 -0.290 0.000 1.552 105 K HN -0.245 nan 8.250 nan 0.000 0.404 106 V N 1.485 121.240 119.914 -0.266 0.000 2.435 106 V HA 0.398 4.517 4.120 -0.001 0.000 0.290 106 V C -1.394 174.533 176.094 -0.279 0.000 1.030 106 V CA -0.552 61.657 62.300 -0.151 0.000 0.881 106 V CB 0.637 32.406 31.823 -0.091 0.000 0.983 106 V HN 0.576 nan 8.190 nan 0.000 0.445 107 Y N 2.630 123.011 120.300 0.134 0.000 2.352 107 Y HA 0.773 5.322 4.550 -0.001 0.000 0.339 107 Y C 0.828 176.661 175.900 -0.112 0.000 0.992 107 Y CA 0.534 58.721 58.100 0.145 0.000 1.100 107 Y CB 1.850 40.573 38.460 0.439 0.000 1.192 107 Y HN 1.012 nan 8.280 nan 0.000 0.458 108 G N 3.078 111.579 108.800 -0.497 0.000 2.526 108 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.250 108 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.250 108 G C -2.884 171.728 174.900 -0.480 0.000 1.289 108 G CA -1.271 43.206 45.100 -1.038 0.000 0.947 108 G HN 0.561 nan 8.290 nan 0.000 0.517 109 P HA 0.558 nan 4.420 nan 0.000 0.272 109 P C -0.943 176.079 177.300 -0.464 0.000 1.223 109 P CA 0.110 62.989 63.100 -0.367 0.000 0.784 109 P CB 0.347 31.929 31.700 -0.197 0.000 0.923 110 F N 0.194 120.146 119.950 0.003 0.000 2.495 110 F HA 0.580 5.106 4.527 -0.001 0.000 0.327 110 F C 1.277 177.065 175.800 -0.021 0.000 1.103 110 F CA 0.453 58.461 58.000 0.014 0.000 0.949 110 F CB 1.976 41.004 39.000 0.047 0.000 1.142 110 F HN 0.759 nan 8.300 nan 0.000 0.457 111 G N 1.652 110.540 108.800 0.146 0.000 2.508 111 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.220 111 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.220 111 G C -1.011 173.893 174.900 0.007 0.000 1.287 111 G CA -0.732 44.388 45.100 0.033 0.000 0.916 111 G HN 0.692 nan 8.290 nan 0.000 0.574 112 T N 0.405 114.946 114.554 -0.021 0.000 2.841 112 T HA 0.545 4.894 4.350 -0.001 0.000 0.285 112 T C 0.141 174.820 174.700 -0.035 0.000 0.991 112 T CA -0.200 61.889 62.100 -0.019 0.000 0.966 112 T CB 1.943 70.809 68.868 -0.004 0.000 0.962 112 T HN 1.051 nan 8.240 nan 0.000 0.438 113 V N 3.534 123.418 119.914 -0.049 0.000 2.403 113 V HA 0.447 4.566 4.120 -0.001 0.000 0.265 113 V C 0.877 176.930 176.094 -0.069 0.000 1.034 113 V CA -0.152 62.104 62.300 -0.072 0.000 1.036 113 V CB -0.467 31.305 31.823 -0.085 0.000 1.032 113 V HN 1.098 nan 8.190 nan 0.000 0.478 114 A N 4.357 127.129 122.820 -0.080 0.000 2.450 114 A HA 0.573 4.892 4.320 -0.001 0.000 0.281 114 A C 1.655 179.162 177.584 -0.128 0.000 1.372 114 A CA 0.461 52.446 52.037 -0.087 0.000 0.886 114 A CB 0.588 19.542 19.000 -0.076 0.000 1.462 114 A HN 0.678 nan 8.150 nan 0.000 0.514 115 S N -0.830 114.784 115.700 -0.144 0.000 2.348 115 S HA -0.015 4.454 4.470 -0.001 0.000 0.219 115 S C 0.835 175.300 174.600 -0.226 0.000 1.033 115 S CA 1.289 59.396 58.200 -0.154 0.000 0.974 115 S CB -0.500 62.631 63.200 -0.115 0.000 0.868 115 S HN 0.789 nan 8.310 nan 0.000 0.459 116 S N 2.297 117.756 115.700 -0.401 0.000 2.489 116 S HA 0.570 5.039 4.470 -0.001 0.000 0.277 116 S C -0.198 174.087 174.600 -0.525 0.000 1.230 116 S CA -0.770 57.104 58.200 -0.544 0.000 1.053 116 S CB 1.439 64.059 63.200 -0.968 0.000 0.955 116 S HN 0.621 nan 8.310 nan 0.000 0.488 117 S N 1.904 117.463 115.700 -0.235 0.000 2.689 117 S HA 0.912 5.381 4.470 -0.001 0.000 0.306 117 S C -0.669 173.927 174.600 -0.007 0.000 1.104 117 S CA -1.006 57.092 58.200 -0.170 0.000 0.973 117 S CB 0.857 63.919 63.200 -0.231 0.000 1.121 117 S HN 0.764 nan 8.310 nan 0.000 0.523 118 F N -1.805 118.030 119.950 -0.192 0.000 2.613 118 F HA 0.877 5.403 4.527 -0.001 0.000 0.310 118 F C -0.646 174.872 175.800 -0.470 0.000 1.085 118 F CA -0.889 56.822 58.000 -0.480 0.000 0.945 118 F CB 1.602 39.971 39.000 -1.052 0.000 1.298 118 F HN 0.676 nan 8.300 nan 0.000 0.455 119 S N 2.300 117.747 115.700 -0.421 0.000 2.575 119 S HA 0.724 5.194 4.470 -0.001 0.000 0.278 119 S C -2.137 172.359 174.600 -0.173 0.000 1.139 119 S CA -0.480 57.540 58.200 -0.300 0.000 0.954 119 S CB 1.498 64.581 63.200 -0.195 0.000 1.054 119 S HN 1.016 nan 8.310 nan 0.000 0.483 120 L N 7.282 128.494 121.223 -0.019 0.000 2.462 120 L HA 0.659 4.999 4.340 -0.001 0.000 0.255 120 L C -2.711 174.330 176.870 0.284 0.000 1.076 120 L CA -1.324 53.622 54.840 0.176 0.000 0.920 120 L CB 1.812 44.099 42.059 0.379 0.000 1.214 120 L HN 0.418 nan 8.230 nan 0.000 0.472 121 P HA 0.399 nan 4.420 nan 0.000 0.287 121 P C -1.309 176.079 177.300 0.147 0.000 1.279 121 P CA -0.576 62.640 63.100 0.193 0.000 0.867 121 P CB 2.192 33.954 31.700 0.104 0.000 1.127 122 L N 1.739 123.041 121.223 0.132 0.000 2.319 122 L HA 0.297 4.636 4.340 -0.001 0.000 0.281 122 L C 1.429 178.316 176.870 0.029 0.000 1.005 122 L CA -0.328 54.525 54.840 0.023 0.000 0.828 122 L CB 1.587 43.592 42.059 -0.089 0.000 1.227 122 L HN 0.320 nan 8.230 nan 0.000 0.415 123 T N 0.871 115.433 114.554 0.012 0.000 2.942 123 T HA -0.026 4.323 4.350 -0.001 0.000 0.265 123 T C 0.510 175.209 174.700 -0.002 0.000 1.062 123 T CA 1.195 63.302 62.100 0.012 0.000 1.139 123 T CB 0.007 68.880 68.868 0.009 0.000 0.883 123 T HN 0.272 nan 8.240 nan 0.000 0.468 124 K N -0.434 119.953 120.400 -0.022 0.000 2.498 124 K HA 0.549 4.868 4.320 -0.001 0.000 0.254 124 K C -0.358 176.201 176.600 -0.068 0.000 0.933 124 K CA 0.201 56.468 56.287 -0.034 0.000 0.806 124 K CB 1.895 34.377 32.500 -0.030 0.000 1.301 124 K HN 0.230 nan 8.250 nan 0.000 0.432 125 G N 2.365 111.122 108.800 -0.073 0.000 2.525 125 G HA2 0.058 4.018 3.960 -0.001 0.000 0.685 125 G HA3 0.058 4.018 3.960 -0.001 0.000 0.685 125 G C -1.647 173.173 174.900 -0.133 0.000 1.290 125 G CA -0.891 44.139 45.100 -0.115 0.000 0.915 125 G HN 0.458 nan 8.290 nan 0.000 0.548 126 K N -1.212 119.079 120.400 -0.181 0.000 2.466 126 K HA 0.672 4.992 4.320 -0.001 0.000 0.260 126 K C -1.262 175.161 176.600 -0.294 0.000 1.011 126 K CA -0.767 55.434 56.287 -0.144 0.000 0.871 126 K CB 1.566 34.035 32.500 -0.052 0.000 1.404 126 K HN 0.331 nan 8.250 nan 0.000 0.450 127 F N 0.901 120.787 119.950 -0.107 0.000 2.371 127 F HA 0.247 4.774 4.527 -0.001 0.000 0.363 127 F C 1.261 176.896 175.800 -0.276 0.000 1.122 127 F CA -0.346 57.512 58.000 -0.237 0.000 1.129 127 F CB 1.314 40.132 39.000 -0.304 0.000 1.173 127 F HN 0.718 nan 8.300 nan 0.000 0.489 128 A N 2.799 125.515 122.820 -0.173 0.000 2.066 128 A HA 0.454 4.773 4.320 -0.001 0.000 0.218 128 A C 1.333 178.749 177.584 -0.280 0.000 1.157 128 A CA 1.303 53.222 52.037 -0.195 0.000 0.670 128 A CB -0.569 18.299 19.000 -0.220 0.000 0.804 128 A HN 0.950 nan 8.150 nan 0.000 0.453 129 G N -2.819 105.726 108.800 -0.425 0.000 2.367 129 G HA2 0.428 4.388 3.960 -0.001 0.000 0.272 129 G HA3 0.428 4.388 3.960 -0.001 0.000 0.272 129 G C -1.057 173.223 174.900 -1.034 0.000 1.271 129 G CA -0.574 44.144 45.100 -0.636 0.000 0.893 129 G HN 0.259 nan 8.290 nan 0.000 0.485 130 F N -0.534 119.315 119.950 -0.168 0.000 2.675 130 F HA 0.913 5.440 4.527 -0.001 0.000 0.324 130 F C -0.133 175.542 175.800 -0.208 0.000 1.106 130 F CA -0.695 57.297 58.000 -0.014 0.000 0.970 130 F CB 2.325 41.411 39.000 0.142 0.000 1.385 130 F HN 0.744 nan 8.300 nan 0.000 0.489 131 F N -0.960 118.626 119.950 -0.606 0.000 2.741 131 F HA 0.903 5.429 4.527 -0.001 0.000 0.311 131 F C -0.514 174.457 175.800 -1.381 0.000 1.149 131 F CA -0.623 56.590 58.000 -1.310 0.000 0.930 131 F CB 1.594 40.178 39.000 -0.694 0.000 1.312 131 F HN 0.859 nan 8.300 nan 0.000 0.450 132 G N 1.627 109.262 108.800 -1.943 0.000 2.455 132 G HA2 0.348 4.308 3.960 -0.001 0.000 0.223 132 G HA3 0.348 4.308 3.960 -0.001 0.000 0.223 132 G C -2.445 172.012 174.900 -0.739 0.000 1.226 132 G CA -0.988 43.341 45.100 -1.285 0.000 0.948 132 G HN 0.798 nan 8.290 nan 0.000 0.478 133 N N -0.046 118.573 118.700 -0.135 0.000 2.240 133 N HA 0.829 5.569 4.740 -0.001 0.000 0.302 133 N C -0.588 175.169 175.510 0.412 0.000 1.106 133 N CA 0.069 53.222 53.050 0.172 0.000 0.778 133 N CB 2.005 40.513 38.487 0.036 0.000 1.431 133 N HN 1.036 nan 8.380 nan 0.000 0.479 134 S N -1.300 114.630 115.700 0.384 0.000 2.547 134 S HA 0.892 5.361 4.470 -0.001 0.000 0.270 134 S C -0.197 174.502 174.600 0.166 0.000 1.150 134 S CA -0.414 57.934 58.200 0.246 0.000 0.850 134 S CB 1.842 65.150 63.200 0.179 0.000 1.118 134 S HN 0.611 nan 8.310 nan 0.000 0.461 135 G N 0.674 109.539 108.800 0.108 0.000 3.481 135 G HA2 0.344 4.303 3.960 -0.001 0.000 0.180 135 G HA3 0.344 4.303 3.960 -0.001 0.000 0.180 135 G C -0.295 174.643 174.900 0.064 0.000 1.345 135 G CA 0.014 45.162 45.100 0.081 0.000 1.104 135 G HN 0.577 nan 8.290 nan 0.000 0.749 136 D N 0.180 120.619 120.400 0.065 0.000 2.144 136 D HA 0.033 4.673 4.640 -0.001 0.000 0.200 136 D C 1.490 177.845 176.300 0.092 0.000 0.978 136 D CA 1.805 55.849 54.000 0.074 0.000 0.833 136 D CB 0.186 41.043 40.800 0.096 0.000 0.961 136 D HN 0.334 nan 8.370 nan 0.000 0.470 137 V N -2.012 117.950 119.914 0.081 0.000 3.119 137 V HA 0.444 4.563 4.120 -0.001 0.000 0.311 137 V C -0.413 175.697 176.094 0.027 0.000 1.259 137 V CA -1.307 61.016 62.300 0.039 0.000 1.067 137 V CB 1.725 33.490 31.823 -0.097 0.000 1.123 137 V HN -0.142 nan 8.190 nan 0.000 0.463 138 L N 1.602 122.823 121.223 -0.003 0.000 2.385 138 L HA 0.404 4.743 4.340 -0.001 0.000 0.285 138 L C 0.717 177.633 176.870 0.076 0.000 1.125 138 L CA 0.716 55.598 54.840 0.069 0.000 0.890 138 L CB -0.788 41.316 42.059 0.074 0.000 1.251 138 L HN 0.753 nan 8.230 nan 0.000 0.445 139 D N 1.041 121.502 120.400 0.101 0.000 2.104 139 D HA -0.093 4.546 4.640 -0.001 0.000 0.194 139 D C 0.410 176.727 176.300 0.029 0.000 0.994 139 D CA 1.872 55.911 54.000 0.065 0.000 0.830 139 D CB 0.157 40.993 40.800 0.061 0.000 0.959 139 D HN 0.650 nan 8.370 nan 0.000 0.452 140 S N -1.428 114.288 115.700 0.027 0.000 2.565 140 S HA 0.588 5.057 4.470 -0.001 0.000 0.269 140 S C -1.265 173.273 174.600 -0.104 0.000 1.153 140 S CA -1.093 57.048 58.200 -0.098 0.000 0.835 140 S CB 1.663 64.721 63.200 -0.237 0.000 1.122 140 S HN 0.111 nan 8.310 nan 0.000 0.462 141 I N 0.431 120.874 120.570 -0.212 0.000 2.827 141 I HA 0.744 4.913 4.170 -0.001 0.000 0.298 141 I C -0.242 175.707 176.117 -0.279 0.000 1.235 141 I CA -0.271 60.913 61.300 -0.192 0.000 1.021 141 I CB 1.952 40.057 38.000 0.176 0.000 1.259 141 I HN 1.144 nan 8.210 nan 0.000 0.427 142 G N 3.298 111.848 108.800 -0.417 0.000 2.866 142 G HA2 0.710 4.669 3.960 -0.001 0.000 0.289 142 G HA3 0.710 4.669 3.960 -0.001 0.000 0.289 142 G C -1.265 173.887 174.900 0.420 0.000 1.396 142 G CA -0.668 44.383 45.100 -0.081 0.000 0.848 142 G HN 0.808 nan 8.290 nan 0.000 0.515 143 G N -1.113 108.058 108.800 0.619 0.000 2.415 143 G HA2 0.530 4.489 3.960 -0.001 0.000 0.327 143 G HA3 0.530 4.489 3.960 -0.001 0.000 0.327 143 G C -0.923 174.123 174.900 0.244 0.000 1.182 143 G CA -0.365 45.071 45.100 0.561 0.000 0.924 143 G HN 0.736 nan 8.290 nan 0.000 0.470 144 V N 2.909 122.814 119.914 -0.015 0.000 2.348 144 V HA 0.426 4.545 4.120 -0.001 0.000 0.270 144 V C 0.472 176.425 176.094 -0.234 0.000 1.037 144 V CA -0.572 61.612 62.300 -0.194 0.000 0.872 144 V CB 0.612 32.271 31.823 -0.274 0.000 1.002 144 V HN 0.733 nan 8.190 nan 0.000 0.464 145 V N 4.409 124.173 119.914 -0.249 0.000 2.715 145 V HA 0.991 5.111 4.120 -0.001 0.000 0.310 145 V C -0.296 175.653 176.094 -0.241 0.000 1.054 145 V CA -0.648 61.462 62.300 -0.318 0.000 0.928 145 V CB 1.814 33.401 31.823 -0.394 0.000 1.007 145 V HN 0.765 nan 8.190 nan 0.000 0.437 146 V N 0.566 120.343 119.914 -0.228 0.000 3.181 146 V HA 0.819 4.939 4.120 -0.001 0.000 0.308 146 V C -2.789 173.223 176.094 -0.136 0.000 1.214 146 V CA -2.237 59.965 62.300 -0.164 0.000 1.053 146 V CB 1.263 33.000 31.823 -0.143 0.000 1.069 146 V HN 0.789 nan 8.190 nan 0.000 0.441 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 147 P CB 0.000 31.663 31.700 -0.062 0.000 0.726