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 3bfk_1_D DATA FIRST_RESID 6 DATA SEQUENCE DYYDYLFKIV LIGDSGVGKS NLLSRFTRDE FNLXXXXXXG VEFATKSIQL DATA SEQUENCE XXNKIIKAQI WDTAXXXXXX AITSAYYRGA VGALLVYDIT KKNSFENIEK DATA SEQUENCE WLKELRDNAD SNIVILLVGN KSDLKHLRVI NDNDATQYAK KEKLAFIETS DATA SEQUENCE ALEATNVELA FHQLLNEIYN VRQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.384 176.300 0.139 0.000 2.045 6 D CA 0.000 54.062 54.000 0.103 0.000 0.868 6 D CB 0.000 40.847 40.800 0.079 0.000 0.688 7 Y N 2.549 122.864 120.300 0.025 0.000 2.346 7 Y HA 0.366 4.915 4.550 -0.000 0.000 0.330 7 Y C -0.715 175.218 175.900 0.055 0.000 1.178 7 Y CA 0.096 58.177 58.100 -0.032 0.000 1.331 7 Y CB 0.463 38.889 38.460 -0.058 0.000 1.253 7 Y HN 0.078 nan 8.280 nan 0.000 0.529 8 Y N 2.377 122.007 120.300 -1.117 0.000 2.592 8 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 8 Y C -0.521 174.779 175.900 -1.000 0.000 1.136 8 Y CA -1.336 56.267 58.100 -0.829 0.000 1.042 8 Y CB 0.828 39.061 38.460 -0.378 0.000 1.325 8 Y HN 0.557 nan 8.280 nan 0.000 0.457 9 D N 0.893 121.024 120.400 -0.448 0.000 2.144 9 D HA -0.004 4.636 4.640 -0.000 0.000 0.207 9 D C -0.596 175.384 176.300 -0.533 0.000 0.970 9 D CA 1.720 55.412 54.000 -0.513 0.000 0.853 9 D CB 0.219 40.781 40.800 -0.398 0.000 1.007 9 D HN 0.477 nan 8.370 nan 0.000 0.469 10 Y N -0.045 120.297 120.300 0.070 0.000 2.462 10 Y HA 0.481 5.031 4.550 -0.000 0.000 0.346 10 Y C -0.257 175.521 175.900 -0.203 0.000 0.976 10 Y CA -0.776 57.301 58.100 -0.038 0.000 1.044 10 Y CB 2.228 40.519 38.460 -0.281 0.000 1.230 10 Y HN -0.225 nan 8.280 nan 0.000 0.455 11 L N 3.994 125.231 121.223 0.023 0.000 2.305 11 L HA 0.555 4.894 4.340 -0.000 0.000 0.284 11 L C -1.729 175.247 176.870 0.176 0.000 1.013 11 L CA -0.580 54.164 54.840 -0.161 0.000 0.819 11 L CB 0.474 42.405 42.059 -0.214 0.000 1.227 11 L HN 0.502 nan 8.230 nan 0.000 0.417 12 F N 4.328 124.288 119.950 0.017 0.000 2.375 12 F HA 0.371 4.898 4.527 -0.000 0.000 0.361 12 F C 0.336 176.169 175.800 0.056 0.000 1.117 12 F CA -1.180 56.850 58.000 0.051 0.000 1.037 12 F CB 1.349 40.389 39.000 0.066 0.000 1.192 12 F HN 0.353 nan 8.300 nan 0.000 0.452 13 K N 5.084 125.624 120.400 0.233 0.000 2.349 13 K HA 0.501 4.821 4.320 -0.000 0.000 0.288 13 K C -0.833 175.859 176.600 0.154 0.000 1.058 13 K CA -0.050 56.352 56.287 0.190 0.000 0.953 13 K CB 0.445 32.995 32.500 0.082 0.000 0.997 13 K HN 0.619 nan 8.250 nan 0.000 0.477 14 I N 5.307 126.012 120.570 0.224 0.000 2.465 14 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 14 I C -0.376 175.847 176.117 0.176 0.000 1.014 14 I CA -1.328 60.078 61.300 0.176 0.000 1.093 14 I CB 1.922 40.059 38.000 0.227 0.000 1.267 14 I HN 0.347 nan 8.210 nan 0.000 0.431 15 V N 4.341 124.283 119.914 0.046 0.000 2.513 15 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 15 V C -0.666 175.476 176.094 0.079 0.000 1.035 15 V CA -0.825 61.461 62.300 -0.023 0.000 0.889 15 V CB 1.665 33.257 31.823 -0.386 0.000 0.988 15 V HN 0.404 nan 8.190 nan 0.000 0.440 16 L N 6.293 127.607 121.223 0.152 0.000 2.276 16 L HA 0.700 5.039 4.340 -0.000 0.000 0.286 16 L C -0.041 176.847 176.870 0.030 0.000 1.061 16 L CA -0.069 54.830 54.840 0.098 0.000 0.807 16 L CB 0.889 43.021 42.059 0.121 0.000 1.177 16 L HN 0.884 nan 8.230 nan 0.000 0.429 17 I N -0.164 120.350 120.570 -0.093 0.000 2.969 17 I HA 1.073 5.243 4.170 -0.000 0.000 0.307 17 I C 0.093 175.871 176.117 -0.565 0.000 1.149 17 I CA -0.557 60.529 61.300 -0.357 0.000 1.008 17 I CB 2.469 40.288 38.000 -0.302 0.000 1.232 17 I HN 0.621 nan 8.210 nan 0.000 0.435 18 G N 2.037 110.151 108.800 -1.144 0.000 2.361 18 G HA2 0.139 4.099 3.960 -0.000 0.000 0.305 18 G HA3 0.139 4.099 3.960 -0.000 0.000 0.305 18 G C -1.952 172.667 174.900 -0.469 0.000 1.367 18 G CA -0.933 43.597 45.100 -0.950 0.000 0.951 18 G HN 0.727 nan 8.290 nan 0.000 0.615 19 D N 0.320 120.807 120.400 0.144 0.000 2.400 19 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 19 D C 1.048 177.428 176.300 0.134 0.000 1.157 19 D CA 0.462 54.653 54.000 0.318 0.000 0.889 19 D CB 0.898 41.885 40.800 0.312 0.000 1.199 19 D HN 0.371 nan 8.370 nan 0.000 0.436 20 S N -0.124 115.660 115.700 0.140 0.000 2.560 20 S HA 0.394 4.863 4.470 -0.000 0.000 0.284 20 S C 1.378 176.022 174.600 0.073 0.000 1.327 20 S CA 0.414 58.661 58.200 0.079 0.000 1.055 20 S CB 0.919 64.164 63.200 0.075 0.000 0.868 20 S HN 0.686 nan 8.310 nan 0.000 0.506 21 G N 0.529 109.358 108.800 0.048 0.000 2.175 21 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 21 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 21 G C 0.723 175.656 174.900 0.055 0.000 0.982 21 G CA 0.313 45.441 45.100 0.048 0.000 0.641 21 G HN 1.304 nan 8.290 nan 0.000 0.527 22 V N -2.296 117.651 119.914 0.055 0.000 3.129 22 V HA 0.568 4.687 4.120 -0.000 0.000 0.259 22 V C 1.845 177.963 176.094 0.040 0.000 1.116 22 V CA 1.771 64.106 62.300 0.058 0.000 1.127 22 V CB 0.062 31.927 31.823 0.069 0.000 0.742 22 V HN 2.243 nan 8.190 nan 0.000 0.474 23 G N 0.270 109.089 108.800 0.032 0.000 2.145 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.145 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.145 23 G C 0.504 175.422 174.900 0.031 0.000 1.017 23 G CA 0.217 45.339 45.100 0.037 0.000 0.682 23 G HN 0.476 nan 8.290 nan 0.000 0.504 24 K N 0.541 120.950 120.400 0.016 0.000 2.097 24 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 24 K C 2.538 179.164 176.600 0.044 0.000 1.049 24 K CA 1.539 57.844 56.287 0.031 0.000 0.933 24 K CB -0.171 32.335 32.500 0.009 0.000 0.717 24 K HN 0.275 nan 8.250 nan 0.000 0.442 25 S N 1.263 116.966 115.700 0.004 0.000 2.382 25 S HA -0.069 4.400 4.470 -0.000 0.000 0.228 25 S C 1.583 176.163 174.600 -0.032 0.000 1.027 25 S CA 1.007 59.196 58.200 -0.019 0.000 0.991 25 S CB -0.185 62.981 63.200 -0.057 0.000 0.823 25 S HN 0.308 nan 8.310 nan 0.000 0.469 26 N N 1.111 119.780 118.700 -0.053 0.000 2.354 26 N HA 0.130 4.870 4.740 -0.000 0.000 0.179 26 N C 1.604 177.187 175.510 0.123 0.000 1.021 26 N CA 0.441 53.462 53.050 -0.048 0.000 0.887 26 N CB -0.173 38.184 38.487 -0.216 0.000 0.974 26 N HN 0.339 nan 8.380 nan 0.000 0.437 27 L N 0.917 122.229 121.223 0.149 0.000 2.027 27 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 27 L C 2.466 179.503 176.870 0.279 0.000 1.074 27 L CA 0.801 55.792 54.840 0.251 0.000 0.745 27 L CB -0.435 41.766 42.059 0.238 0.000 0.898 27 L HN 0.142 nan 8.230 nan 0.000 0.433 28 L N -0.316 121.019 121.223 0.188 0.000 1.989 28 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 28 L C 2.922 179.816 176.870 0.040 0.000 1.071 28 L CA 2.046 56.947 54.840 0.102 0.000 0.749 28 L CB -0.255 41.841 42.059 0.061 0.000 0.890 28 L HN 0.441 nan 8.230 nan 0.000 0.431 29 S N -0.488 115.226 115.700 0.022 0.000 2.382 29 S HA -0.285 4.185 4.470 -0.000 0.000 0.228 29 S C 2.115 176.737 174.600 0.038 0.000 1.027 29 S CA 1.236 59.434 58.200 -0.004 0.000 0.991 29 S CB -0.495 62.685 63.200 -0.034 0.000 0.823 29 S HN 0.470 nan 8.310 nan 0.000 0.469 30 R N 0.723 121.292 120.500 0.115 0.000 2.073 30 R HA 0.043 4.383 4.340 -0.000 0.000 0.234 30 R C 1.931 178.312 176.300 0.134 0.000 1.134 30 R CA 1.723 57.913 56.100 0.149 0.000 0.952 30 R CB -1.405 29.026 30.300 0.219 0.000 0.850 30 R HN 0.489 nan 8.270 nan 0.000 0.433 31 F N 0.899 120.826 119.950 -0.038 0.000 2.113 31 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 31 F C 2.135 177.834 175.800 -0.168 0.000 1.103 31 F CA 2.257 60.166 58.000 -0.153 0.000 1.248 31 F CB -0.843 37.831 39.000 -0.542 0.000 0.999 31 F HN 0.268 nan 8.300 nan 0.000 0.475 32 T N -1.472 112.935 114.554 -0.246 0.000 3.014 32 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 32 T C 1.458 176.013 174.700 -0.242 0.000 1.078 32 T CA 0.902 62.802 62.100 -0.334 0.000 1.135 32 T CB -0.270 68.474 68.868 -0.207 0.000 0.895 32 T HN 0.504 nan 8.240 nan 0.000 0.480 33 R N 0.085 120.493 120.500 -0.153 0.000 2.527 33 R HA 0.283 4.623 4.340 -0.000 0.000 0.402 33 R C -0.183 176.078 176.300 -0.065 0.000 0.933 33 R CA 0.101 56.135 56.100 -0.111 0.000 1.171 33 R CB -0.416 29.827 30.300 -0.096 0.000 1.612 33 R HN 0.163 nan 8.270 nan 0.000 0.546 34 D N 2.026 122.398 120.400 -0.046 0.000 2.751 34 D HA -0.172 4.467 4.640 -0.000 0.000 0.233 34 D C -0.947 175.370 176.300 0.028 0.000 1.149 34 D CA 1.297 55.297 54.000 -0.001 0.000 0.682 34 D CB -0.622 40.168 40.800 -0.018 0.000 1.068 34 D HN 0.638 nan 8.370 nan 0.000 0.429 35 E N -0.569 119.657 120.200 0.044 0.000 2.299 35 E HA 0.656 5.006 4.350 -0.000 0.000 0.265 35 E C -0.682 176.009 176.600 0.152 0.000 0.911 35 E CA -0.987 55.455 56.400 0.070 0.000 0.789 35 E CB 1.774 31.484 29.700 0.016 0.000 1.246 35 E HN 0.126 nan 8.360 nan 0.000 0.427 36 F N 1.864 121.811 119.950 -0.004 0.000 2.581 36 F HA 0.361 4.888 4.527 0.000 0.000 0.311 36 F C -1.291 174.509 175.800 -0.001 0.000 1.113 36 F CA -0.813 57.189 58.000 0.003 0.000 0.935 36 F CB 1.548 40.552 39.000 0.008 0.000 1.232 36 F HN 0.262 nan 8.300 nan 0.000 0.445 37 N N 5.573 123.903 118.700 -0.616 0.000 2.511 37 N HA 0.761 5.501 4.740 -0.000 0.000 0.249 37 N C -1.139 174.066 175.510 -0.508 0.000 0.971 37 N CA 0.298 53.119 53.050 -0.382 0.000 0.938 37 N CB 1.134 39.461 38.487 -0.267 0.000 1.131 37 N HN 1.042 nan 8.380 nan 0.000 0.505 46 V N 1.869 121.857 119.914 0.124 0.000 2.709 46 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 46 V C -0.703 175.536 176.094 0.242 0.000 1.062 46 V CA -0.649 61.791 62.300 0.233 0.000 0.901 46 V CB 1.714 33.736 31.823 0.331 0.000 1.003 46 V HN 0.610 nan 8.190 nan 0.000 0.425 47 E N 3.968 124.320 120.200 0.254 0.000 2.408 47 E HA 0.752 5.102 4.350 -0.000 0.000 0.275 47 E C -1.657 174.929 176.600 -0.022 0.000 0.935 47 E CA -0.803 55.646 56.400 0.082 0.000 0.775 47 E CB 2.868 32.556 29.700 -0.021 0.000 1.277 47 E HN 0.544 nan 8.360 nan 0.000 0.455 48 F N 0.083 119.748 119.950 -0.476 0.000 2.620 48 F HA 0.952 5.479 4.527 -0.000 0.000 0.320 48 F C -1.357 174.176 175.800 -0.444 0.000 1.069 48 F CA -0.786 56.756 58.000 -0.764 0.000 0.953 48 F CB 1.847 39.852 39.000 -1.658 0.000 1.322 48 F HN 0.754 nan 8.300 nan 0.000 0.479 49 A N 0.886 123.519 122.820 -0.312 0.000 2.594 49 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 49 A C -0.948 176.588 177.584 -0.080 0.000 1.105 49 A CA -0.315 51.547 52.037 -0.292 0.000 0.694 49 A CB 1.395 20.244 19.000 -0.251 0.000 1.291 49 A HN 1.299 nan 8.150 nan 0.000 0.410 50 T N -1.030 113.470 114.554 -0.090 0.000 2.907 50 T HA 0.801 5.151 4.350 -0.000 0.000 0.292 50 T C -0.711 173.910 174.700 -0.132 0.000 1.043 50 T CA -0.727 61.337 62.100 -0.061 0.000 1.003 50 T CB 1.803 70.658 68.868 -0.021 0.000 1.084 50 T HN 0.917 nan 8.240 nan 0.000 0.483 51 K N 0.773 121.090 120.400 -0.138 0.000 2.542 51 K HA 0.601 4.921 4.320 -0.000 0.000 0.259 51 K C -1.408 175.106 176.600 -0.142 0.000 0.932 51 K CA -0.557 55.601 56.287 -0.215 0.000 0.820 51 K CB 2.285 34.494 32.500 -0.484 0.000 1.345 51 K HN 0.681 nan 8.250 nan 0.000 0.432 52 S N 3.288 118.911 115.700 -0.129 0.000 2.509 52 S HA 0.617 5.087 4.470 -0.000 0.000 0.297 52 S C -0.634 173.921 174.600 -0.075 0.000 1.118 52 S CA -0.849 57.298 58.200 -0.088 0.000 1.074 52 S CB 0.591 63.758 63.200 -0.054 0.000 1.038 52 S HN 0.541 nan 8.310 nan 0.000 0.498 53 I N 0.589 121.117 120.570 -0.070 0.000 2.608 53 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 53 I C -0.835 175.245 176.117 -0.060 0.000 1.049 53 I CA -0.926 60.331 61.300 -0.072 0.000 1.063 53 I CB 1.918 39.817 38.000 -0.168 0.000 1.248 53 I HN 0.481 nan 8.210 nan 0.000 0.424 54 Q N 5.060 124.842 119.800 -0.031 0.000 2.322 54 Q HA 0.546 4.886 4.340 -0.000 0.000 0.256 54 Q C -1.238 174.735 176.000 -0.046 0.000 0.960 54 Q CA -0.553 55.237 55.803 -0.022 0.000 0.934 54 Q CB 1.308 30.050 28.738 0.007 0.000 1.200 54 Q HN 0.738 nan 8.270 nan 0.000 0.435 59 K N 1.535 121.966 120.400 0.051 0.000 2.436 59 K HA 0.219 4.539 4.320 -0.000 0.000 0.275 59 K C -0.014 176.619 176.600 0.055 0.000 0.999 59 K CA 0.431 56.781 56.287 0.106 0.000 0.980 59 K CB 1.108 33.712 32.500 0.173 0.000 0.919 59 K HN 0.215 nan 8.250 nan 0.000 0.484 60 I N 4.540 125.167 120.570 0.095 0.000 2.355 60 I HA 0.181 4.351 4.170 -0.000 0.000 0.288 60 I C -0.034 176.095 176.117 0.019 0.000 0.999 60 I CA -0.797 60.530 61.300 0.045 0.000 1.163 60 I CB 1.026 39.078 38.000 0.087 0.000 1.316 60 I HN 0.191 nan 8.210 nan 0.000 0.454 61 I N 6.382 126.910 120.570 -0.069 0.000 2.365 61 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 61 I C 0.282 176.284 176.117 -0.191 0.000 1.004 61 I CA -0.495 60.685 61.300 -0.200 0.000 1.311 61 I CB 1.249 39.053 38.000 -0.327 0.000 1.401 61 I HN 0.563 nan 8.210 nan 0.000 0.491 62 K N 5.588 125.812 120.400 -0.293 0.000 2.264 62 K HA 0.574 4.894 4.320 -0.000 0.000 0.277 62 K C -0.508 175.971 176.600 -0.201 0.000 1.067 62 K CA -0.460 55.637 56.287 -0.317 0.000 0.900 62 K CB 0.990 33.088 32.500 -0.670 0.000 1.124 62 K HN 0.762 nan 8.250 nan 0.000 0.469 63 A N 4.709 127.492 122.820 -0.063 0.000 2.302 63 A HA 0.125 4.445 4.320 -0.000 0.000 0.295 63 A C -0.443 177.161 177.584 0.035 0.000 1.235 63 A CA -0.368 51.709 52.037 0.066 0.000 0.876 63 A CB 0.424 19.531 19.000 0.178 0.000 1.133 63 A HN 0.819 nan 8.150 nan 0.000 0.533 64 Q N 3.266 123.104 119.800 0.064 0.000 2.400 64 Q HA 0.524 4.864 4.340 -0.000 0.000 0.255 64 Q C -1.421 174.638 176.000 0.098 0.000 1.008 64 Q CA -0.226 55.602 55.803 0.041 0.000 0.841 64 Q CB 0.492 29.248 28.738 0.030 0.000 1.220 64 Q HN 0.740 nan 8.270 nan 0.000 0.474 65 I N 3.751 124.329 120.570 0.013 0.000 2.354 65 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 65 I C -0.890 175.208 176.117 -0.032 0.000 0.989 65 I CA -0.641 60.714 61.300 0.091 0.000 1.188 65 I CB 0.880 38.937 38.000 0.094 0.000 1.342 65 I HN 0.518 nan 8.210 nan 0.000 0.457 66 W N 4.643 125.989 121.300 0.076 0.000 2.570 66 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 66 W C -0.327 176.283 176.519 0.152 0.000 1.067 66 W CA -0.157 57.239 57.345 0.086 0.000 1.229 66 W CB 1.303 30.689 29.460 -0.124 0.000 1.355 66 W HN 0.315 nan 8.180 nan 0.000 0.555 67 D N 0.209 120.864 120.400 0.426 0.000 2.661 67 D HA 0.577 5.217 4.640 -0.000 0.000 0.228 67 D C -1.012 175.455 176.300 0.277 0.000 1.183 67 D CA -0.403 53.778 54.000 0.301 0.000 0.844 67 D CB 1.836 42.723 40.800 0.146 0.000 1.555 67 D HN 0.260 nan 8.370 nan 0.000 0.453 68 T N -0.541 114.068 114.554 0.092 0.000 2.907 68 T HA 0.867 5.217 4.350 -0.000 0.000 0.292 68 T C -0.117 174.569 174.700 -0.024 0.000 1.043 68 T CA -0.704 61.386 62.100 -0.017 0.000 1.003 68 T CB 1.525 70.248 68.868 -0.242 0.000 1.084 68 T HN 0.467 nan 8.240 nan 0.000 0.483 77 I N -0.139 120.465 120.570 0.057 0.000 2.546 77 I HA 0.076 4.246 4.170 -0.000 0.000 0.255 77 I C 1.789 177.973 176.117 0.113 0.000 1.163 77 I CA 2.812 64.153 61.300 0.069 0.000 1.457 77 I CB -1.129 36.904 38.000 0.055 0.000 1.092 77 I HN 0.247 nan 8.210 nan 0.000 0.434 78 T N 0.416 115.045 114.554 0.125 0.000 2.597 78 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 78 T C 2.046 176.930 174.700 0.308 0.000 1.053 78 T CA 2.503 64.738 62.100 0.226 0.000 1.165 78 T CB -0.743 68.241 68.868 0.194 0.000 0.863 78 T HN 0.564 nan 8.240 nan 0.000 0.427 79 S N 0.713 116.521 115.700 0.180 0.000 2.365 79 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 79 S C 2.309 176.986 174.600 0.129 0.000 1.039 79 S CA 1.608 59.892 58.200 0.140 0.000 1.033 79 S CB -0.580 62.660 63.200 0.067 0.000 0.887 79 S HN 0.558 nan 8.310 nan 0.000 0.447 80 A N -0.469 122.404 122.820 0.089 0.000 1.929 80 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 80 A C 1.974 179.533 177.584 -0.040 0.000 1.176 80 A CA 1.418 53.465 52.037 0.017 0.000 0.628 80 A CB -1.017 17.989 19.000 0.011 0.000 0.816 80 A HN 0.733 nan 8.150 nan 0.000 0.444 81 Y N -0.813 119.415 120.300 -0.121 0.000 2.145 81 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 81 Y C 2.105 177.806 175.900 -0.332 0.000 1.145 81 Y CA 2.093 60.029 58.100 -0.274 0.000 1.148 81 Y CB -0.456 37.867 38.460 -0.229 0.000 0.981 81 Y HN 0.383 nan 8.280 nan 0.000 0.507 82 Y N 0.121 120.385 120.300 -0.059 0.000 2.314 82 Y HA -0.018 4.532 4.550 -0.000 0.000 0.293 82 Y C 1.381 177.181 175.900 -0.167 0.000 1.129 82 Y CA 1.041 59.071 58.100 -0.117 0.000 1.201 82 Y CB -0.418 38.049 38.460 0.013 0.000 0.999 82 Y HN -0.139 nan 8.280 nan 0.000 0.541 83 R N 0.496 120.997 120.500 0.002 0.000 2.485 83 R HA 0.047 4.387 4.340 -0.000 0.000 0.304 83 R C 1.144 177.378 176.300 -0.111 0.000 0.934 83 R CA 1.242 57.316 56.100 -0.043 0.000 1.102 83 R CB -0.414 29.853 30.300 -0.055 0.000 0.906 83 R HN 0.619 nan 8.270 nan 0.000 0.407 84 G N 2.113 110.874 108.800 -0.064 0.000 2.225 84 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 84 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 84 G C 0.131 174.994 174.900 -0.061 0.000 0.988 84 G CA 0.020 45.082 45.100 -0.064 0.000 0.625 84 G HN 0.944 nan 8.290 nan 0.000 0.527 85 A N 0.385 123.158 122.820 -0.078 0.000 2.524 85 A HA 0.602 4.922 4.320 -0.000 0.000 0.250 85 A C 1.622 179.186 177.584 -0.033 0.000 1.078 85 A CA 0.934 52.932 52.037 -0.066 0.000 0.761 85 A CB 0.627 19.582 19.000 -0.075 0.000 1.012 85 A HN 1.662 nan 8.150 nan 0.000 0.500 86 V N 0.967 120.853 119.914 -0.047 0.000 3.661 86 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 86 V C 0.770 176.802 176.094 -0.103 0.000 1.315 86 V CA 0.661 62.898 62.300 -0.105 0.000 1.072 86 V CB -0.597 31.098 31.823 -0.214 0.000 0.830 86 V HN 1.152 nan 8.190 nan 0.000 0.443 87 G N -0.760 108.015 108.800 -0.042 0.000 2.672 87 G HA2 0.831 4.791 3.960 -0.000 0.000 0.292 87 G HA3 0.831 4.791 3.960 -0.000 0.000 0.292 87 G C -1.373 173.544 174.900 0.028 0.000 1.375 87 G CA -0.310 44.783 45.100 -0.011 0.000 0.890 87 G HN 0.961 nan 8.290 nan 0.000 0.476 88 A N -0.060 122.780 122.820 0.033 0.000 2.520 88 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 88 A C -1.726 175.872 177.584 0.023 0.000 1.051 88 A CA -0.527 51.540 52.037 0.050 0.000 0.690 88 A CB 1.670 20.726 19.000 0.093 0.000 1.281 88 A HN 0.706 nan 8.150 nan 0.000 0.402 89 L N 1.787 123.016 121.223 0.009 0.000 2.287 89 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 89 L C -0.397 176.478 176.870 0.007 0.000 1.022 89 L CA 0.089 54.910 54.840 -0.032 0.000 0.814 89 L CB 1.321 43.308 42.059 -0.119 0.000 1.217 89 L HN 0.631 nan 8.230 nan 0.000 0.420 90 L N 4.723 125.977 121.223 0.053 0.000 2.259 90 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 90 L C -0.670 176.274 176.870 0.123 0.000 1.051 90 L CA -0.543 54.349 54.840 0.087 0.000 0.824 90 L CB 0.989 43.152 42.059 0.172 0.000 1.206 90 L HN 0.311 nan 8.230 nan 0.000 0.429 91 V N 4.213 124.159 119.914 0.053 0.000 2.435 91 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 91 V C -0.414 175.782 176.094 0.170 0.000 1.030 91 V CA -0.690 61.644 62.300 0.058 0.000 0.881 91 V CB 1.168 32.977 31.823 -0.023 0.000 0.983 91 V HN 0.567 nan 8.190 nan 0.000 0.445 92 Y N 1.028 121.409 120.300 0.135 0.000 2.659 92 Y HA 0.831 5.380 4.550 -0.000 0.000 0.333 92 Y C -0.600 175.380 175.900 0.134 0.000 1.064 92 Y CA -1.533 56.666 58.100 0.164 0.000 1.141 92 Y CB 1.384 40.008 38.460 0.272 0.000 1.316 92 Y HN 0.502 nan 8.280 nan 0.000 0.509 93 D N 1.081 121.615 120.400 0.224 0.000 2.280 93 D HA 0.257 4.896 4.640 -0.000 0.000 0.236 93 D C 0.655 177.079 176.300 0.207 0.000 1.082 93 D CA -0.393 53.672 54.000 0.108 0.000 0.834 93 D CB 1.193 42.068 40.800 0.125 0.000 1.100 93 D HN 0.779 nan 8.370 nan 0.000 0.486 94 I N 2.354 122.970 120.570 0.077 0.000 2.530 94 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 94 I C 1.999 178.184 176.117 0.114 0.000 1.179 94 I CA 1.450 62.835 61.300 0.143 0.000 1.440 94 I CB -0.047 37.984 38.000 0.050 0.000 1.087 94 I HN 0.518 nan 8.210 nan 0.000 0.440 95 T N -2.624 111.985 114.554 0.091 0.000 3.086 95 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 95 T C 0.721 175.465 174.700 0.073 0.000 1.074 95 T CA -0.260 61.878 62.100 0.063 0.000 0.988 95 T CB 0.026 68.922 68.868 0.048 0.000 0.988 95 T HN 0.115 nan 8.240 nan 0.000 0.530 96 K N 1.294 121.762 120.400 0.113 0.000 2.521 96 K HA 0.398 4.718 4.320 -0.000 0.000 0.248 96 K C 1.063 177.744 176.600 0.135 0.000 0.978 96 K CA -0.631 55.724 56.287 0.112 0.000 0.947 96 K CB 1.114 33.687 32.500 0.121 0.000 1.165 96 K HN 0.031 nan 8.250 nan 0.000 0.445 97 K N 2.970 123.426 120.400 0.093 0.000 2.044 97 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 97 K C 1.522 178.191 176.600 0.116 0.000 1.049 97 K CA 1.936 58.280 56.287 0.095 0.000 0.927 97 K CB -0.017 32.516 32.500 0.055 0.000 0.713 97 K HN 0.665 nan 8.250 nan 0.000 0.443 98 N N 0.004 118.758 118.700 0.089 0.000 2.289 98 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 98 N C 1.587 177.157 175.510 0.101 0.000 1.016 98 N CA 1.354 54.446 53.050 0.070 0.000 0.872 98 N CB 0.012 38.530 38.487 0.052 0.000 0.973 98 N HN 0.326 nan 8.380 nan 0.000 0.433 99 S N -0.251 115.547 115.700 0.163 0.000 2.402 99 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 99 S C 1.813 176.561 174.600 0.246 0.000 1.021 99 S CA 0.397 58.737 58.200 0.233 0.000 0.974 99 S CB -0.688 62.675 63.200 0.272 0.000 0.800 99 S HN 0.392 nan 8.310 nan 0.000 0.484 100 F N 2.523 122.471 119.950 -0.004 0.000 2.187 100 F HA 0.187 4.714 4.527 -0.000 0.000 0.295 100 F C 2.225 177.894 175.800 -0.218 0.000 1.091 100 F CA 1.248 59.087 58.000 -0.268 0.000 1.308 100 F CB -0.427 38.297 39.000 -0.461 0.000 1.030 100 F HN 0.197 nan 8.300 nan 0.000 0.487 101 E N -0.058 120.059 120.200 -0.139 0.000 2.118 101 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 101 E C 1.460 177.925 176.600 -0.224 0.000 0.992 101 E CA 1.278 57.547 56.400 -0.218 0.000 0.804 101 E CB -0.256 29.394 29.700 -0.084 0.000 0.741 101 E HN 0.377 nan 8.360 nan 0.000 0.458 102 N N 0.444 119.078 118.700 -0.110 0.000 2.467 102 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 102 N C 1.413 176.914 175.510 -0.015 0.000 1.106 102 N CA 0.342 53.340 53.050 -0.088 0.000 0.892 102 N CB 0.132 38.608 38.487 -0.019 0.000 0.969 102 N HN 0.155 nan 8.380 nan 0.000 0.454 103 I N 2.019 122.562 120.570 -0.044 0.000 2.163 103 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 103 I C 2.314 178.459 176.117 0.048 0.000 1.085 103 I CA 1.224 62.564 61.300 0.067 0.000 1.347 103 I CB -1.078 36.840 38.000 -0.137 0.000 1.044 103 I HN 0.378 nan 8.210 nan 0.000 0.408 104 E N 1.486 121.609 120.200 -0.128 0.000 2.130 104 E HA -0.266 4.083 4.350 -0.000 0.000 0.196 104 E C 1.968 178.559 176.600 -0.015 0.000 0.998 104 E CA 1.380 57.763 56.400 -0.028 0.000 0.806 104 E CB -0.401 29.237 29.700 -0.103 0.000 0.738 104 E HN 0.500 nan 8.360 nan 0.000 0.459 105 K N 0.360 120.703 120.400 -0.095 0.000 2.025 105 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 105 K C 1.937 178.469 176.600 -0.113 0.000 1.049 105 K CA 1.711 57.897 56.287 -0.170 0.000 0.933 105 K CB -0.331 31.971 32.500 -0.329 0.000 0.714 105 K HN 0.258 nan 8.250 nan 0.000 0.438 106 W N 1.269 122.583 121.300 0.022 0.000 2.342 106 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 106 W C 2.071 178.635 176.519 0.075 0.000 1.213 106 W CA 0.032 57.417 57.345 0.067 0.000 1.251 106 W CB -0.270 29.243 29.460 0.088 0.000 1.136 106 W HN 0.090 nan 8.180 nan 0.000 0.526 107 L N 1.213 122.607 121.223 0.285 0.000 2.156 107 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 107 L C 2.335 179.265 176.870 0.099 0.000 1.095 107 L CA 1.885 56.837 54.840 0.187 0.000 0.770 107 L CB -0.937 41.223 42.059 0.169 0.000 0.914 107 L HN -0.174 nan 8.230 nan 0.000 0.439 108 K N 0.169 120.607 120.400 0.062 0.000 2.009 108 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 108 K C 2.161 178.756 176.600 -0.009 0.000 1.049 108 K CA 2.012 58.304 56.287 0.007 0.000 0.929 108 K CB -0.403 32.084 32.500 -0.022 0.000 0.714 108 K HN 0.492 nan 8.250 nan 0.000 0.440 109 E N 0.201 120.417 120.200 0.026 0.000 2.070 109 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 109 E C 2.068 178.578 176.600 -0.150 0.000 1.004 109 E CA 1.522 57.925 56.400 0.006 0.000 0.805 109 E CB -0.209 29.595 29.700 0.173 0.000 0.744 109 E HN 0.422 nan 8.360 nan 0.000 0.451 110 L N 0.566 121.754 121.223 -0.058 0.000 2.017 110 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 110 L C 2.533 179.290 176.870 -0.187 0.000 1.073 110 L CA 1.461 56.196 54.840 -0.176 0.000 0.745 110 L CB -0.093 42.042 42.059 0.126 0.000 0.894 110 L HN 0.038 nan 8.230 nan 0.000 0.432 111 R N -0.408 120.040 120.500 -0.086 0.000 2.189 111 R HA -0.099 4.241 4.340 -0.000 0.000 0.218 111 R C 1.612 177.855 176.300 -0.095 0.000 1.074 111 R CA 1.090 57.146 56.100 -0.072 0.000 0.991 111 R CB -0.187 30.090 30.300 -0.037 0.000 0.883 111 R HN 0.452 nan 8.270 nan 0.000 0.457 112 D N -0.171 120.156 120.400 -0.122 0.000 2.194 112 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 112 D C 1.215 177.427 176.300 -0.147 0.000 0.964 112 D CA 1.012 54.944 54.000 -0.114 0.000 0.846 112 D CB 0.006 40.747 40.800 -0.098 0.000 0.962 112 D HN 0.220 nan 8.370 nan 0.000 0.490 113 N N -0.148 118.393 118.700 -0.264 0.000 2.414 113 N HA 0.123 4.863 4.740 -0.000 0.000 0.177 113 N C 0.502 175.894 175.510 -0.197 0.000 1.062 113 N CA 0.010 52.892 53.050 -0.280 0.000 0.890 113 N CB 1.178 39.351 38.487 -0.524 0.000 1.070 113 N HN -0.009 nan 8.380 nan 0.000 0.454 114 A N 1.095 123.794 122.820 -0.201 0.000 2.279 114 A HA 0.228 4.548 4.320 -0.000 0.000 0.303 114 A C -0.239 177.322 177.584 -0.037 0.000 1.108 114 A CA -0.421 51.580 52.037 -0.060 0.000 0.830 114 A CB 0.633 19.632 19.000 -0.003 0.000 1.106 114 A HN 0.108 nan 8.150 nan 0.000 0.493 115 D N 0.567 120.958 120.400 -0.014 0.000 2.525 115 D HA 0.025 4.665 4.640 -0.000 0.000 0.235 115 D C 1.494 177.779 176.300 -0.026 0.000 1.137 115 D CA 0.996 54.983 54.000 -0.021 0.000 0.868 115 D CB 0.769 41.557 40.800 -0.021 0.000 1.180 115 D HN 0.469 nan 8.370 nan 0.000 0.465 116 S N 2.434 118.117 115.700 -0.029 0.000 2.481 116 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 116 S C 0.985 175.567 174.600 -0.031 0.000 0.996 116 S CA 0.611 58.793 58.200 -0.029 0.000 0.942 116 S CB -0.365 62.818 63.200 -0.028 0.000 0.768 116 S HN 0.639 nan 8.310 nan 0.000 0.520 117 N N 0.645 119.323 118.700 -0.036 0.000 2.235 117 N HA 0.350 5.090 4.740 -0.000 0.000 0.209 117 N C -0.134 175.344 175.510 -0.052 0.000 1.122 117 N CA -0.230 52.794 53.050 -0.044 0.000 0.845 117 N CB 0.264 38.720 38.487 -0.051 0.000 1.004 117 N HN 0.447 nan 8.380 nan 0.000 0.499 118 I N 2.006 122.553 120.570 -0.039 0.000 2.775 118 I HA -0.068 4.102 4.170 -0.000 0.000 0.290 118 I C -0.217 175.880 176.117 -0.033 0.000 1.203 118 I CA 0.008 61.286 61.300 -0.035 0.000 1.433 118 I CB 0.649 38.649 38.000 -0.000 0.000 1.354 118 I HN -0.236 nan 8.210 nan 0.000 0.579 119 V N 8.767 128.654 119.914 -0.045 0.000 2.465 119 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 119 V C 0.163 176.252 176.094 -0.008 0.000 1.045 119 V CA -0.315 61.966 62.300 -0.033 0.000 0.938 119 V CB 1.213 33.007 31.823 -0.048 0.000 0.986 119 V HN 0.456 nan 8.190 nan 0.000 0.467 120 I N 5.816 126.388 120.570 0.005 0.000 2.406 120 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 120 I C -0.762 175.372 176.117 0.029 0.000 0.999 120 I CA -0.623 60.692 61.300 0.026 0.000 1.124 120 I CB 1.822 39.846 38.000 0.041 0.000 1.289 120 I HN 0.426 nan 8.210 nan 0.000 0.441 121 L N 7.578 128.816 121.223 0.025 0.000 2.305 121 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 121 L C -0.998 175.922 176.870 0.083 0.000 1.013 121 L CA -0.537 54.322 54.840 0.031 0.000 0.819 121 L CB 1.430 43.463 42.059 -0.043 0.000 1.227 121 L HN 0.512 nan 8.230 nan 0.000 0.417 122 L N 6.378 127.711 121.223 0.184 0.000 2.360 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 122 L C -0.847 176.222 176.870 0.332 0.000 1.121 122 L CA 0.388 55.420 54.840 0.320 0.000 0.845 122 L CB 1.039 43.364 42.059 0.442 0.000 1.143 122 L HN 0.475 nan 8.230 nan 0.000 0.452 123 V N 4.821 124.870 119.914 0.225 0.000 2.444 123 V HA 0.559 4.679 4.120 -0.000 0.000 0.294 123 V C 0.519 176.510 176.094 -0.172 0.000 1.022 123 V CA -0.481 61.833 62.300 0.023 0.000 0.850 123 V CB 1.398 33.163 31.823 -0.098 0.000 0.992 123 V HN 0.894 nan 8.190 nan 0.000 0.426 124 G N 2.894 111.521 108.800 -0.288 0.000 2.475 124 G HA2 0.379 4.339 3.960 -0.000 0.000 0.322 124 G HA3 0.379 4.339 3.960 -0.000 0.000 0.322 124 G C -0.316 174.357 174.900 -0.378 0.000 1.044 124 G CA -0.283 44.348 45.100 -0.782 0.000 1.047 124 G HN 0.616 nan 8.290 nan 0.000 0.436 125 N N 1.279 119.785 118.700 -0.324 0.000 2.434 125 N HA 0.287 5.026 4.740 -0.000 0.000 0.266 125 N C 0.577 176.038 175.510 -0.082 0.000 1.223 125 N CA -0.443 52.523 53.050 -0.141 0.000 0.972 125 N CB 0.457 38.900 38.487 -0.074 0.000 1.207 125 N HN 0.510 nan 8.380 nan 0.000 0.525 126 K N -0.987 119.397 120.400 -0.026 0.000 3.161 126 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 126 K C 0.443 177.036 176.600 -0.011 0.000 1.115 126 K CA 0.729 57.016 56.287 0.000 0.000 0.789 126 K CB -2.409 30.106 32.500 0.026 0.000 1.256 126 K HN 0.644 nan 8.250 nan 0.000 0.492 127 S N 0.311 115.994 115.700 -0.029 0.000 2.447 127 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 127 S C 1.536 176.127 174.600 -0.015 0.000 1.006 127 S CA 1.235 59.420 58.200 -0.026 0.000 0.957 127 S CB -0.147 63.026 63.200 -0.044 0.000 0.773 127 S HN 0.525 nan 8.310 nan 0.000 0.507 128 D N 1.866 122.254 120.400 -0.020 0.000 2.263 128 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 128 D C 0.962 177.262 176.300 0.001 0.000 0.971 128 D CA 0.548 54.537 54.000 -0.019 0.000 0.867 128 D CB -0.411 40.365 40.800 -0.039 0.000 0.929 128 D HN 0.458 nan 8.370 nan 0.000 0.492 129 L N 1.093 122.324 121.223 0.013 0.000 2.672 129 L HA 0.157 4.497 4.340 -0.000 0.000 0.238 129 L C 1.591 178.489 176.870 0.046 0.000 1.392 129 L CA -0.326 54.535 54.840 0.035 0.000 1.238 129 L CB -0.047 42.034 42.059 0.037 0.000 1.548 129 L HN -0.159 nan 8.230 nan 0.000 0.423 130 K N -0.560 119.869 120.400 0.050 0.000 2.113 130 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 130 K C 1.745 178.402 176.600 0.095 0.000 1.047 130 K CA 1.438 57.760 56.287 0.058 0.000 0.928 130 K CB -0.116 32.414 32.500 0.050 0.000 0.716 130 K HN 0.362 nan 8.250 nan 0.000 0.446 131 H N 0.206 119.278 119.070 0.003 0.000 2.547 131 H HA 0.117 4.673 4.556 -0.000 0.000 0.272 131 H C 1.098 176.432 175.328 0.009 0.000 0.989 131 H CA 0.755 56.806 56.048 0.005 0.000 1.214 131 H CB 0.206 29.971 29.762 0.004 0.000 1.389 131 H HN 0.050 nan 8.280 nan 0.000 0.577 132 L N -0.107 121.114 121.223 -0.004 0.000 2.766 132 L HA 0.199 4.539 4.340 -0.000 0.000 0.242 132 L C 0.860 177.714 176.870 -0.026 0.000 1.136 132 L CA -0.234 54.581 54.840 -0.042 0.000 0.933 132 L CB 0.209 42.276 42.059 0.012 0.000 1.241 132 L HN 0.023 nan 8.230 nan 0.000 0.522 133 R N 1.506 121.996 120.500 -0.016 0.000 2.522 133 R HA 0.080 4.420 4.340 -0.000 0.000 0.284 133 R C 0.843 177.132 176.300 -0.018 0.000 1.032 133 R CA 0.377 56.475 56.100 -0.002 0.000 1.049 133 R CB 1.044 31.348 30.300 0.006 0.000 0.956 133 R HN 0.100 nan 8.270 nan 0.000 0.422 134 V N 2.556 122.465 119.914 -0.009 0.000 3.562 134 V HA 0.311 4.431 4.120 -0.000 0.000 0.270 134 V C 0.261 176.320 176.094 -0.058 0.000 1.418 134 V CA -0.189 62.096 62.300 -0.025 0.000 1.033 134 V CB 0.571 32.388 31.823 -0.010 0.000 0.820 134 V HN 0.461 nan 8.190 nan 0.000 0.441 135 I N 3.372 123.898 120.570 -0.073 0.000 2.307 135 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 135 I C -0.007 176.036 176.117 -0.124 0.000 1.021 135 I CA -0.419 60.760 61.300 -0.202 0.000 1.224 135 I CB 0.317 38.098 38.000 -0.365 0.000 1.376 135 I HN 0.283 nan 8.210 nan 0.000 0.470 136 N N 4.058 122.682 118.700 -0.127 0.000 2.492 136 N HA -0.049 4.691 4.740 -0.000 0.000 0.262 136 N C 1.106 176.594 175.510 -0.036 0.000 1.202 136 N CA 0.072 53.087 53.050 -0.057 0.000 0.926 136 N CB 0.931 39.387 38.487 -0.051 0.000 1.078 136 N HN 0.610 nan 8.380 nan 0.000 0.454 137 D N 1.941 122.375 120.400 0.057 0.000 2.178 137 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 137 D C 1.158 177.526 176.300 0.114 0.000 0.980 137 D CA 1.274 55.378 54.000 0.175 0.000 0.842 137 D CB -0.259 40.684 40.800 0.238 0.000 0.948 137 D HN 0.627 nan 8.370 nan 0.000 0.472 138 N N 0.108 118.841 118.700 0.056 0.000 2.244 138 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 138 N C 1.048 176.556 175.510 -0.004 0.000 1.016 138 N CA 1.327 54.400 53.050 0.038 0.000 0.866 138 N CB -0.108 38.399 38.487 0.033 0.000 0.980 138 N HN 0.101 nan 8.380 nan 0.000 0.430 139 D N -0.090 120.285 120.400 -0.041 0.000 2.117 139 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 139 D C 1.781 178.059 176.300 -0.037 0.000 0.987 139 D CA 1.268 55.243 54.000 -0.042 0.000 0.829 139 D CB -0.491 40.256 40.800 -0.088 0.000 0.961 139 D HN 0.394 nan 8.370 nan 0.000 0.460 140 A N 0.495 123.190 122.820 -0.208 0.000 1.877 140 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 140 A C 2.404 179.728 177.584 -0.433 0.000 1.186 140 A CA 2.143 53.965 52.037 -0.357 0.000 0.620 140 A CB -0.979 17.544 19.000 -0.795 0.000 0.822 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 T N -0.052 114.298 114.554 -0.339 0.000 2.684 141 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 141 T C 2.117 176.807 174.700 -0.017 0.000 1.036 141 T CA 1.641 63.690 62.100 -0.084 0.000 1.148 141 T CB -0.251 68.681 68.868 0.106 0.000 0.863 141 T HN 0.449 nan 8.240 nan 0.000 0.436 142 Q N -0.082 119.724 119.800 0.010 0.000 2.124 142 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 142 Q C 2.002 178.035 176.000 0.055 0.000 0.977 142 Q CA 1.277 57.100 55.803 0.035 0.000 0.850 142 Q CB -0.623 28.140 28.738 0.042 0.000 0.901 142 Q HN 0.683 nan 8.270 nan 0.000 0.429 143 Y N 1.212 121.488 120.300 -0.040 0.000 2.181 143 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 143 Y C 2.221 178.094 175.900 -0.044 0.000 1.146 143 Y CA 1.408 59.483 58.100 -0.042 0.000 1.164 143 Y CB -0.495 37.943 38.460 -0.036 0.000 0.982 143 Y HN 0.080 nan 8.280 nan 0.000 0.515 144 A N 0.570 123.303 122.820 -0.144 0.000 1.908 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 144 A C 2.267 179.764 177.584 -0.146 0.000 1.181 144 A CA 2.109 54.046 52.037 -0.166 0.000 0.627 144 A CB -0.611 18.387 19.000 -0.003 0.000 0.818 144 A HN 0.536 nan 8.150 nan 0.000 0.445 145 K N -0.532 119.818 120.400 -0.082 0.000 2.057 145 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 145 K C 2.244 178.790 176.600 -0.089 0.000 1.049 145 K CA 1.534 57.788 56.287 -0.054 0.000 0.931 145 K CB -0.179 32.312 32.500 -0.016 0.000 0.714 145 K HN 0.508 nan 8.250 nan 0.000 0.440 146 K N 1.058 121.385 120.400 -0.121 0.000 2.063 146 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 146 K C 1.329 177.825 176.600 -0.173 0.000 1.048 146 K CA 1.369 57.581 56.287 -0.125 0.000 0.928 146 K CB 0.226 32.666 32.500 -0.100 0.000 0.713 146 K HN 0.032 nan 8.250 nan 0.000 0.442 147 E N 0.507 120.531 120.200 -0.294 0.000 2.474 147 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 147 E C -0.435 176.067 176.600 -0.164 0.000 1.039 147 E CA 0.096 56.332 56.400 -0.273 0.000 0.881 147 E CB 0.685 30.097 29.700 -0.478 0.000 0.970 147 E HN 0.128 nan 8.360 nan 0.000 0.486 148 K N 0.134 120.459 120.400 -0.124 0.000 3.239 148 K HA -0.165 4.154 4.320 -0.000 0.000 0.270 148 K C -0.442 176.128 176.600 -0.051 0.000 1.049 148 K CA 0.506 56.752 56.287 -0.068 0.000 0.769 148 K CB -2.486 29.983 32.500 -0.052 0.000 1.305 148 K HN 0.213 nan 8.250 nan 0.000 0.469 149 L N -0.577 120.616 121.223 -0.050 0.000 2.342 149 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 149 L C 0.914 177.813 176.870 0.049 0.000 1.008 149 L CA -1.227 53.611 54.840 -0.003 0.000 0.818 149 L CB 1.836 43.894 42.059 -0.002 0.000 1.296 149 L HN 0.177 nan 8.230 nan 0.000 0.427 150 A N 1.572 124.432 122.820 0.067 0.000 2.366 150 A HA 0.606 4.926 4.320 -0.000 0.000 0.249 150 A C -1.031 176.676 177.584 0.205 0.000 1.084 150 A CA 0.091 52.187 52.037 0.098 0.000 0.794 150 A CB 0.512 19.542 19.000 0.049 0.000 1.034 150 A HN 0.548 nan 8.150 nan 0.000 0.491 151 F N 0.749 120.717 119.950 0.030 0.000 2.574 151 F HA 0.724 5.251 4.527 -0.000 0.000 0.313 151 F C -1.130 174.688 175.800 0.030 0.000 1.130 151 F CA -1.113 56.922 58.000 0.058 0.000 0.936 151 F CB 1.254 40.315 39.000 0.101 0.000 1.219 151 F HN 0.567 nan 8.300 nan 0.000 0.445 152 I N 4.086 124.277 120.570 -0.632 0.000 2.913 152 I HA 0.407 4.577 4.170 -0.000 0.000 0.302 152 I C -1.512 174.188 176.117 -0.695 0.000 1.246 152 I CA -0.429 60.462 61.300 -0.681 0.000 1.010 152 I CB 2.427 40.240 38.000 -0.311 0.000 1.259 152 I HN 0.656 nan 8.210 nan 0.000 0.434 153 E N 3.299 123.181 120.200 -0.529 0.000 2.179 153 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 153 E C -1.148 175.334 176.600 -0.196 0.000 0.945 153 E CA -0.647 55.573 56.400 -0.300 0.000 0.792 153 E CB 2.004 31.582 29.700 -0.203 0.000 1.125 153 E HN 0.615 nan 8.360 nan 0.000 0.397 154 T N -1.251 113.213 114.554 -0.150 0.000 2.901 154 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 154 T C -0.486 174.178 174.700 -0.061 0.000 1.084 154 T CA -0.933 61.108 62.100 -0.098 0.000 1.008 154 T CB 1.781 70.596 68.868 -0.090 0.000 1.170 154 T HN 0.211 nan 8.240 nan 0.000 0.509 155 S N -0.166 115.514 115.700 -0.034 0.000 2.733 155 S HA 0.590 5.059 4.470 -0.000 0.000 0.307 155 S C 1.131 175.739 174.600 0.013 0.000 1.127 155 S CA -0.213 57.975 58.200 -0.020 0.000 1.097 155 S CB 0.379 63.552 63.200 -0.045 0.000 1.003 155 S HN 1.060 nan 8.310 nan 0.000 0.477 156 A N 4.741 127.609 122.820 0.080 0.000 1.969 156 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 156 A C 1.866 179.500 177.584 0.085 0.000 1.169 156 A CA 1.232 53.380 52.037 0.184 0.000 0.635 156 A CB -0.574 18.612 19.000 0.309 0.000 0.810 156 A HN 0.810 nan 8.150 nan 0.000 0.445 157 L N 0.142 121.256 121.223 -0.183 0.000 1.976 157 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 157 L C 1.797 178.400 176.870 -0.445 0.000 1.071 157 L CA 2.446 56.795 54.840 -0.818 0.000 0.746 157 L CB -0.544 41.128 42.059 -0.646 0.000 0.890 157 L HN 0.488 nan 8.230 nan 0.000 0.432 158 E N -1.054 119.013 120.200 -0.223 0.000 2.479 158 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 158 E C 1.173 177.727 176.600 -0.077 0.000 1.049 158 E CA 0.493 56.809 56.400 -0.140 0.000 0.870 158 E CB 0.183 29.820 29.700 -0.104 0.000 0.944 158 E HN 0.565 nan 8.360 nan 0.000 0.492 159 A N 0.652 123.443 122.820 -0.048 0.000 3.601 159 A HA -0.192 4.128 4.320 -0.000 0.000 0.266 159 A C 0.960 178.548 177.584 0.007 0.000 1.077 159 A CA 1.201 53.242 52.037 0.006 0.000 1.228 159 A CB -2.252 16.753 19.000 0.007 0.000 1.099 159 A HN 0.282 nan 8.150 nan 0.000 0.916 160 T N 1.598 116.141 114.554 -0.019 0.000 2.822 160 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 160 T C 1.021 175.703 174.700 -0.029 0.000 0.991 160 T CA 0.780 62.864 62.100 -0.027 0.000 1.176 160 T CB -0.000 68.844 68.868 -0.040 0.000 0.951 160 T HN 0.870 nan 8.240 nan 0.000 0.526 161 N N 1.022 119.702 118.700 -0.033 0.000 2.778 161 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 161 N C 1.088 176.581 175.510 -0.030 0.000 1.069 161 N CA 0.841 53.863 53.050 -0.048 0.000 0.831 161 N CB -1.630 36.805 38.487 -0.087 0.000 1.142 161 N HN 0.476 nan 8.380 nan 0.000 0.573 162 V N 0.520 120.453 119.914 0.031 0.000 2.307 162 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 162 V C 2.346 178.547 176.094 0.178 0.000 1.045 162 V CA 2.276 64.646 62.300 0.117 0.000 1.024 162 V CB -0.291 31.654 31.823 0.204 0.000 0.651 162 V HN 0.420 nan 8.190 nan 0.000 0.449 163 E N -0.148 120.145 120.200 0.154 0.000 2.077 163 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 163 E C 2.202 178.774 176.600 -0.048 0.000 0.989 163 E CA 1.490 57.952 56.400 0.102 0.000 0.800 163 E CB -0.124 29.549 29.700 -0.044 0.000 0.746 163 E HN 0.398 nan 8.360 nan 0.000 0.452 164 L N 0.905 122.095 121.223 -0.056 0.000 2.046 164 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 164 L C 2.235 179.088 176.870 -0.029 0.000 1.077 164 L CA 2.177 56.989 54.840 -0.047 0.000 0.747 164 L CB -0.851 41.176 42.059 -0.054 0.000 0.896 164 L HN 0.178 nan 8.230 nan 0.000 0.432 165 A N -0.821 121.945 122.820 -0.090 0.000 1.851 165 A HA -0.245 4.074 4.320 -0.000 0.000 0.216 165 A C 2.144 179.592 177.584 -0.225 0.000 1.195 165 A CA 2.192 54.108 52.037 -0.203 0.000 0.622 165 A CB -1.238 17.559 19.000 -0.339 0.000 0.831 165 A HN 0.429 nan 8.150 nan 0.000 0.444 166 F N -0.362 119.459 119.950 -0.215 0.000 2.186 166 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 166 F C 2.485 178.247 175.800 -0.064 0.000 1.090 166 F CA 1.697 59.497 58.000 -0.334 0.000 1.307 166 F CB -0.580 37.731 39.000 -1.149 0.000 1.019 166 F HN 0.385 nan 8.300 nan 0.000 0.489 167 H N -0.961 118.145 119.070 0.060 0.000 2.389 167 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 167 H C 2.241 177.606 175.328 0.061 0.000 1.081 167 H CA 1.214 57.322 56.048 0.100 0.000 1.345 167 H CB -0.176 29.654 29.762 0.113 0.000 1.393 167 H HN 0.353 nan 8.280 nan 0.000 0.520 168 Q N 1.079 120.967 119.800 0.147 0.000 2.061 168 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 168 Q C 2.390 178.421 176.000 0.053 0.000 0.984 168 Q CA 1.531 57.376 55.803 0.071 0.000 0.846 168 Q CB -0.100 28.649 28.738 0.019 0.000 0.902 168 Q HN 0.304 nan 8.270 nan 0.000 0.421 169 L N 0.616 121.856 121.223 0.029 0.000 2.017 169 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 169 L C 2.186 179.098 176.870 0.071 0.000 1.073 169 L CA 1.659 56.513 54.840 0.023 0.000 0.745 169 L CB -0.525 41.525 42.059 -0.016 0.000 0.894 169 L HN 0.355 nan 8.230 nan 0.000 0.432 170 L N -0.498 120.800 121.223 0.125 0.000 2.131 170 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 170 L C 2.148 179.147 176.870 0.215 0.000 1.092 170 L CA 1.418 56.385 54.840 0.210 0.000 0.759 170 L CB -0.671 41.502 42.059 0.190 0.000 0.903 170 L HN 0.370 nan 8.230 nan 0.000 0.435 171 N N -0.514 118.267 118.700 0.135 0.000 2.216 171 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 171 N C 1.804 177.397 175.510 0.138 0.000 1.017 171 N CA 0.724 53.853 53.050 0.132 0.000 0.861 171 N CB -0.006 38.535 38.487 0.090 0.000 0.986 171 N HN 0.175 nan 8.380 nan 0.000 0.428 172 E N 0.812 121.062 120.200 0.083 0.000 2.106 172 E HA -0.010 4.339 4.350 -0.000 0.000 0.192 172 E C 1.657 178.261 176.600 0.006 0.000 0.984 172 E CA 0.840 57.266 56.400 0.043 0.000 0.806 172 E CB -0.210 29.500 29.700 0.018 0.000 0.750 172 E HN 0.360 nan 8.360 nan 0.000 0.458 173 I N -0.281 120.273 120.570 -0.025 0.000 2.142 173 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 173 I C 2.084 178.107 176.117 -0.158 0.000 1.078 173 I CA 1.454 62.634 61.300 -0.199 0.000 1.343 173 I CB -0.448 37.278 38.000 -0.456 0.000 1.046 173 I HN 0.177 nan 8.210 nan 0.000 0.405 174 Y N 2.041 122.319 120.300 -0.036 0.000 2.114 174 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 174 Y C 2.279 178.165 175.900 -0.023 0.000 1.165 174 Y CA 2.242 60.375 58.100 0.055 0.000 1.148 174 Y CB -0.587 37.943 38.460 0.116 0.000 0.972 174 Y HN 0.231 nan 8.280 nan 0.000 0.504 175 N N -0.991 117.766 118.700 0.096 0.000 2.166 175 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 175 N C 1.751 177.218 175.510 -0.072 0.000 1.019 175 N CA 1.245 54.302 53.050 0.012 0.000 0.856 175 N CB -0.189 38.335 38.487 0.062 0.000 0.993 175 N HN 0.166 nan 8.380 nan 0.000 0.426 176 V N 1.612 121.478 119.914 -0.080 0.000 2.295 176 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 176 V C 2.170 178.183 176.094 -0.135 0.000 1.049 176 V CA 1.825 64.066 62.300 -0.097 0.000 1.024 176 V CB -0.373 31.390 31.823 -0.100 0.000 0.648 176 V HN 0.408 nan 8.190 nan 0.000 0.447 177 R N 0.406 120.790 120.500 -0.192 0.000 2.317 177 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 177 R C 1.225 177.371 176.300 -0.258 0.000 0.914 177 R CA 0.350 56.332 56.100 -0.196 0.000 1.060 177 R CB -0.317 29.865 30.300 -0.196 0.000 1.015 177 R HN 0.607 nan 8.270 nan 0.000 0.498 178 Q N 0.000 119.576 119.800 -0.373 0.000 2.315 178 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 178 Q CA 0.000 55.538 55.803 -0.442 0.000 1.022 178 Q CB 0.000 28.372 28.738 -0.610 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481