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 1b1c_1_A DATA FIRST_RESID 7 DATA SEQUENCE SSFVEKMKKT GRNIIVFYGS QTGTAEEFAN RLSKDAHRYG MRGMSADPEE DATA SEQUENCE YDLADLSSLP EIDNALVVFC MATYGEGDPT DNAQDFYDWL QETDVDLSGV DATA SEQUENCE KFAVFGLGNK TYEHFNAMGK YVDKRLEQLG AQRIFELGLG DDDGNLEEDF DATA SEQUENCE ITWREQFWPA VCEHFG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.711 174.600 0.185 0.000 1.055 7 S CA 0.000 58.258 58.200 0.096 0.000 1.107 7 S CB 0.000 63.233 63.200 0.054 0.000 0.593 8 S N 1.346 117.126 115.700 0.134 0.000 2.489 8 S HA 0.601 5.090 4.470 0.032 0.000 0.291 8 S C 0.800 175.436 174.600 0.060 0.000 1.151 8 S CA -0.525 57.716 58.200 0.068 0.000 1.082 8 S CB 0.520 63.664 63.200 -0.094 0.000 1.019 8 S HN 0.715 nan 8.310 nan 0.000 0.492 9 F N 3.918 123.825 119.950 -0.072 0.000 2.293 9 F HA 0.100 4.644 4.527 0.029 0.000 0.300 9 F C 1.492 177.180 175.800 -0.186 0.000 1.086 9 F CA 0.680 58.444 58.000 -0.392 0.000 1.375 9 F CB -0.918 37.553 39.000 -0.882 0.000 1.045 9 F HN 0.380 nan 8.300 nan 0.000 0.516 10 V N 0.584 120.160 119.914 -0.564 0.000 2.453 10 V HA -0.210 3.930 4.120 0.032 0.000 0.247 10 V C 2.548 178.558 176.094 -0.140 0.000 1.048 10 V CA 2.097 64.202 62.300 -0.325 0.000 1.049 10 V CB -0.633 30.938 31.823 -0.421 0.000 0.672 10 V HN 0.303 nan 8.190 nan 0.000 0.457 11 E N 0.579 120.704 120.200 -0.124 0.000 2.106 11 E HA -0.207 4.162 4.350 0.032 0.000 0.192 11 E C 2.210 178.802 176.600 -0.014 0.000 0.984 11 E CA 1.389 57.758 56.400 -0.052 0.000 0.806 11 E CB -0.221 29.459 29.700 -0.033 0.000 0.750 11 E HN 0.535 nan 8.360 nan 0.000 0.458 12 K N -0.392 120.014 120.400 0.009 0.000 2.057 12 K HA -0.137 4.202 4.320 0.032 0.000 0.207 12 K C 2.073 178.681 176.600 0.013 0.000 1.049 12 K CA 1.632 57.940 56.287 0.035 0.000 0.931 12 K CB -0.097 32.452 32.500 0.081 0.000 0.714 12 K HN 0.147 nan 8.250 nan 0.000 0.440 13 M N 0.476 120.077 119.600 0.002 0.000 2.086 13 M HA -0.190 4.310 4.480 0.032 0.000 0.261 13 M C 2.146 178.442 176.300 -0.006 0.000 1.067 13 M CA 1.767 57.066 55.300 -0.002 0.000 1.116 13 M CB -0.220 32.385 32.600 0.009 0.000 1.348 13 M HN 0.053 nan 8.290 nan 0.000 0.407 14 K N 0.913 121.305 120.400 -0.012 0.000 2.032 14 K HA -0.191 4.148 4.320 0.032 0.000 0.209 14 K C 1.924 178.520 176.600 -0.008 0.000 1.048 14 K CA 1.722 58.001 56.287 -0.013 0.000 0.927 14 K CB -0.215 32.273 32.500 -0.019 0.000 0.712 14 K HN 0.398 nan 8.250 nan 0.000 0.441 15 K N 0.250 120.648 120.400 -0.004 0.000 2.432 15 K HA -0.039 4.301 4.320 0.032 0.000 0.196 15 K C 1.163 177.763 176.600 0.001 0.000 1.038 15 K CA 1.606 57.893 56.287 -0.000 0.000 0.986 15 K CB 0.172 32.675 32.500 0.005 0.000 0.782 15 K HN 0.087 nan 8.250 nan 0.000 0.485 16 T N -3.794 110.760 114.554 0.000 0.000 3.085 16 T HA 0.308 4.677 4.350 0.032 0.000 0.264 16 T C 1.155 175.851 174.700 -0.006 0.000 1.019 16 T CA 0.031 62.130 62.100 -0.002 0.000 0.910 16 T CB 0.580 69.450 68.868 0.002 0.000 1.059 16 T HN 0.374 nan 8.240 nan 0.000 0.542 17 G N 1.676 110.472 108.800 -0.007 0.000 2.153 17 G HA2 -0.269 3.710 3.960 0.032 0.000 0.252 17 G HA3 -0.269 3.710 3.960 0.032 0.000 0.252 17 G C 0.026 174.922 174.900 -0.007 0.000 0.994 17 G CA -0.184 44.911 45.100 -0.008 0.000 0.698 17 G HN 0.658 nan 8.290 nan 0.000 0.521 18 R N -0.245 120.251 120.500 -0.006 0.000 2.410 18 R HA 0.547 4.906 4.340 0.032 0.000 0.288 18 R C 1.247 177.544 176.300 -0.005 0.000 1.051 18 R CA 0.103 56.202 56.100 -0.002 0.000 1.021 18 R CB 0.597 30.894 30.300 -0.006 0.000 1.032 18 R HN 0.569 nan 8.270 nan 0.000 0.481 19 N N 0.803 119.500 118.700 -0.005 0.000 2.181 19 N HA 0.185 4.945 4.740 0.032 0.000 0.207 19 N C -0.447 175.063 175.510 0.000 0.000 1.182 19 N CA -0.073 52.963 53.050 -0.023 0.000 0.893 19 N CB 0.717 39.157 38.487 -0.078 0.000 1.032 19 N HN 0.283 nan 8.380 nan 0.000 0.513 20 I N 1.224 121.813 120.570 0.031 0.000 2.465 20 I HA 0.418 4.608 4.170 0.032 0.000 0.291 20 I C -1.200 174.914 176.117 -0.006 0.000 1.014 20 I CA -1.064 60.274 61.300 0.065 0.000 1.093 20 I CB 2.435 40.541 38.000 0.177 0.000 1.267 20 I HN 0.098 nan 8.210 nan 0.000 0.431 21 I N 6.777 127.289 120.570 -0.095 0.000 2.498 21 I HA 0.505 4.695 4.170 0.032 0.000 0.290 21 I C -1.368 174.502 176.117 -0.412 0.000 1.032 21 I CA -0.641 60.470 61.300 -0.314 0.000 1.073 21 I CB 1.850 39.553 38.000 -0.496 0.000 1.251 21 I HN 0.201 nan 8.210 nan 0.000 0.426 22 V N 7.744 127.422 119.914 -0.394 0.000 2.350 22 V HA 0.411 4.551 4.120 0.032 0.000 0.285 22 V C -0.554 175.337 176.094 -0.339 0.000 1.014 22 V CA -0.454 61.685 62.300 -0.269 0.000 0.831 22 V CB 1.050 32.874 31.823 0.002 0.000 1.000 22 V HN 0.443 nan 8.190 nan 0.000 0.433 23 F N 4.720 124.501 119.950 -0.282 0.000 2.385 23 F HA 0.644 5.190 4.527 0.030 0.000 0.336 23 F C 0.060 175.845 175.800 -0.025 0.000 1.100 23 F CA -0.648 57.189 58.000 -0.272 0.000 1.116 23 F CB 1.220 39.981 39.000 -0.398 0.000 1.166 23 F HN 0.594 nan 8.300 nan 0.000 0.511 24 Y N -0.381 120.048 120.300 0.215 0.000 2.376 24 Y HA 0.791 5.361 4.550 0.033 0.000 0.340 24 Y C -0.239 175.752 175.900 0.151 0.000 0.965 24 Y CA -2.194 56.001 58.100 0.158 0.000 1.078 24 Y CB 1.183 39.695 38.460 0.088 0.000 1.193 24 Y HN 0.700 nan 8.280 nan 0.000 0.452 25 G N 1.894 110.870 108.800 0.293 0.000 2.468 25 G HA2 0.470 4.450 3.960 0.032 0.000 0.320 25 G HA3 0.470 4.450 3.960 0.032 0.000 0.320 25 G C -1.210 173.819 174.900 0.215 0.000 1.137 25 G CA -0.605 44.624 45.100 0.215 0.000 0.984 25 G HN 0.713 nan 8.290 nan 0.000 0.462 26 S N 1.226 117.054 115.700 0.214 0.000 2.540 26 S HA 0.457 4.946 4.470 0.032 0.000 0.275 26 S C 0.269 174.893 174.600 0.041 0.000 1.123 26 S CA -0.666 57.618 58.200 0.140 0.000 0.907 26 S CB 1.893 65.165 63.200 0.121 0.000 1.081 26 S HN 0.503 nan 8.310 nan 0.000 0.476 27 Q N 1.439 121.220 119.800 -0.031 0.000 2.499 27 Q HA 0.088 4.448 4.340 0.032 0.000 0.213 27 Q C 1.481 177.427 176.000 -0.089 0.000 0.929 27 Q CA 1.237 56.926 55.803 -0.191 0.000 0.904 27 Q CB -0.355 27.997 28.738 -0.644 0.000 1.052 27 Q HN 0.880 nan 8.270 nan 0.000 0.589 28 T N -2.632 111.914 114.554 -0.014 0.000 3.163 28 T HA 0.389 4.758 4.350 0.032 0.000 0.252 28 T C 1.171 175.847 174.700 -0.040 0.000 1.056 28 T CA 0.646 62.742 62.100 -0.007 0.000 0.947 28 T CB 0.511 69.404 68.868 0.042 0.000 1.016 28 T HN 0.455 nan 8.240 nan 0.000 0.554 29 G N 0.870 109.630 108.800 -0.065 0.000 2.176 29 G HA2 -0.341 3.638 3.960 0.032 0.000 0.253 29 G HA3 -0.341 3.638 3.960 0.032 0.000 0.253 29 G C 0.962 175.742 174.900 -0.201 0.000 0.979 29 G CA 0.513 45.537 45.100 -0.126 0.000 0.641 29 G HN 0.540 nan 8.290 nan 0.000 0.530 30 T N 0.900 115.318 114.554 -0.227 0.000 2.737 30 T HA 0.168 4.538 4.350 0.032 0.000 0.265 30 T C 2.745 177.048 174.700 -0.662 0.000 1.038 30 T CA 2.354 64.182 62.100 -0.454 0.000 1.144 30 T CB -0.404 68.192 68.868 -0.454 0.000 0.866 30 T HN 1.217 nan 8.240 nan 0.000 0.434 31 A N 1.233 123.822 122.820 -0.386 0.000 2.015 31 A HA -0.085 4.254 4.320 0.032 0.000 0.219 31 A C 2.205 179.696 177.584 -0.155 0.000 1.163 31 A CA 1.706 53.608 52.037 -0.225 0.000 0.646 31 A CB -0.548 18.458 19.000 0.010 0.000 0.806 31 A HN 0.628 nan 8.150 nan 0.000 0.448 32 E N -0.283 119.735 120.200 -0.303 0.000 2.072 32 E HA -0.208 4.161 4.350 0.032 0.000 0.191 32 E C 2.018 178.411 176.600 -0.346 0.000 0.985 32 E CA 1.124 57.136 56.400 -0.647 0.000 0.801 32 E CB -0.157 29.030 29.700 -0.854 0.000 0.750 32 E HN 0.703 nan 8.360 nan 0.000 0.452 33 E N -0.395 119.662 120.200 -0.239 0.000 2.072 33 E HA -0.157 4.212 4.350 0.032 0.000 0.191 33 E C 1.815 178.468 176.600 0.087 0.000 0.985 33 E CA 0.754 57.105 56.400 -0.082 0.000 0.801 33 E CB -0.059 29.599 29.700 -0.069 0.000 0.750 33 E HN 0.280 nan 8.360 nan 0.000 0.452 34 F N 0.946 120.738 119.950 -0.263 0.000 2.171 34 F HA -0.086 4.459 4.527 0.031 0.000 0.300 34 F C 2.493 178.233 175.800 -0.100 0.000 1.090 34 F CA 0.883 58.608 58.000 -0.459 0.000 1.293 34 F CB -1.384 37.081 39.000 -0.893 0.000 1.013 34 F HN 0.076 nan 8.300 nan 0.000 0.486 35 A N 0.431 123.345 122.820 0.156 0.000 1.902 35 A HA -0.191 4.149 4.320 0.032 0.000 0.217 35 A C 2.161 179.848 177.584 0.171 0.000 1.181 35 A CA 1.746 53.894 52.037 0.186 0.000 0.623 35 A CB -0.776 18.366 19.000 0.236 0.000 0.818 35 A HN 0.305 nan 8.150 nan 0.000 0.443 36 N N -0.070 118.692 118.700 0.104 0.000 2.120 36 N HA -0.135 4.624 4.740 0.032 0.000 0.188 36 N C 1.813 177.417 175.510 0.157 0.000 1.024 36 N CA 1.476 54.585 53.050 0.099 0.000 0.852 36 N CB -0.430 38.081 38.487 0.040 0.000 1.003 36 N HN 0.538 nan 8.380 nan 0.000 0.424 37 R N 0.406 121.031 120.500 0.208 0.000 2.075 37 R HA 0.071 4.431 4.340 0.032 0.000 0.232 37 R C 2.289 178.790 176.300 0.334 0.000 1.126 37 R CA 0.688 56.947 56.100 0.264 0.000 0.963 37 R CB -0.361 30.140 30.300 0.335 0.000 0.858 37 R HN 0.189 nan 8.270 nan 0.000 0.435 38 L N 0.628 122.101 121.223 0.417 0.000 2.046 38 L HA -0.186 4.173 4.340 0.032 0.000 0.208 38 L C 2.570 179.740 176.870 0.500 0.000 1.077 38 L CA 1.594 56.752 54.840 0.530 0.000 0.747 38 L CB -0.498 41.834 42.059 0.456 0.000 0.896 38 L HN 0.338 nan 8.230 nan 0.000 0.432 39 S N -0.663 115.228 115.700 0.319 0.000 2.382 39 S HA -0.171 4.319 4.470 0.032 0.000 0.228 39 S C 1.896 176.611 174.600 0.192 0.000 1.027 39 S CA 0.729 59.076 58.200 0.244 0.000 0.991 39 S CB -0.249 63.037 63.200 0.144 0.000 0.823 39 S HN 0.356 nan 8.310 nan 0.000 0.469 40 K N 1.091 121.588 120.400 0.163 0.000 2.103 40 K HA -0.044 4.295 4.320 0.032 0.000 0.204 40 K C 1.606 178.250 176.600 0.072 0.000 1.052 40 K CA 1.262 57.611 56.287 0.103 0.000 0.945 40 K CB -0.447 32.105 32.500 0.087 0.000 0.722 40 K HN 0.339 nan 8.250 nan 0.000 0.443 41 D N 1.260 121.711 120.400 0.085 0.000 2.158 41 D HA -0.163 4.496 4.640 0.032 0.000 0.197 41 D C 1.783 177.867 176.300 -0.360 0.000 0.995 41 D CA 1.247 55.172 54.000 -0.127 0.000 0.846 41 D CB -0.199 40.551 40.800 -0.085 0.000 0.941 41 D HN 0.175 nan 8.370 nan 0.000 0.456 42 A N 0.408 123.112 122.820 -0.193 0.000 1.927 42 A HA -0.299 4.040 4.320 0.032 0.000 0.220 42 A C 2.074 179.624 177.584 -0.057 0.000 1.185 42 A CA 2.038 53.990 52.037 -0.141 0.000 0.639 42 A CB -1.109 17.997 19.000 0.178 0.000 0.820 42 A HN 0.495 nan 8.150 nan 0.000 0.451 43 H N -0.849 118.146 119.070 -0.125 0.000 2.456 43 H HA -0.068 4.507 4.556 0.032 0.000 0.296 43 H C 1.788 176.983 175.328 -0.222 0.000 1.079 43 H CA 1.062 57.034 56.048 -0.128 0.000 1.322 43 H CB 0.060 29.764 29.762 -0.096 0.000 1.388 43 H HN 0.282 nan 8.280 nan 0.000 0.538 44 R N 0.176 120.405 120.500 -0.451 0.000 2.285 44 R HA -0.113 4.246 4.340 0.032 0.000 0.213 44 R C 0.324 176.031 176.300 -0.989 0.000 1.068 44 R CA 0.679 56.323 56.100 -0.760 0.000 1.004 44 R CB -0.245 29.525 30.300 -0.883 0.000 0.873 44 R HN 0.529 nan 8.270 nan 0.000 0.467 45 Y N -1.040 119.046 120.300 -0.357 0.000 2.696 45 Y HA 0.303 4.874 4.550 0.035 0.000 0.260 45 Y C 1.292 177.098 175.900 -0.158 0.000 1.165 45 Y CA 0.040 57.991 58.100 -0.249 0.000 1.189 45 Y CB 0.618 38.926 38.460 -0.252 0.000 1.180 45 Y HN 0.170 nan 8.280 nan 0.000 0.538 46 G N 0.357 109.088 108.800 -0.114 0.000 2.148 46 G HA2 -0.300 3.679 3.960 0.032 0.000 0.254 46 G HA3 -0.300 3.679 3.960 0.032 0.000 0.254 46 G C 0.012 174.918 174.900 0.010 0.000 0.981 46 G CA 0.503 45.570 45.100 -0.055 0.000 0.670 46 G HN 0.341 nan 8.290 nan 0.000 0.528 47 M N -1.423 118.200 119.600 0.038 0.000 2.852 47 M HA 0.719 5.218 4.480 0.032 0.000 0.301 47 M C 0.484 176.835 176.300 0.085 0.000 1.229 47 M CA -0.855 54.479 55.300 0.056 0.000 0.832 47 M CB 1.793 34.443 32.600 0.082 0.000 1.726 47 M HN 0.026 nan 8.290 nan 0.000 0.497 48 R N -0.281 120.261 120.500 0.070 0.000 2.574 48 R HA 0.696 5.056 4.340 0.032 0.000 0.288 48 R C -0.997 175.343 176.300 0.067 0.000 1.004 48 R CA -0.561 55.578 56.100 0.064 0.000 0.895 48 R CB 2.383 32.700 30.300 0.029 0.000 1.191 48 R HN 0.931 nan 8.270 nan 0.000 0.444 49 G N 2.063 110.911 108.800 0.079 0.000 2.658 49 G HA2 0.746 4.725 3.960 0.032 0.000 0.292 49 G HA3 0.746 4.725 3.960 0.032 0.000 0.292 49 G C -0.832 174.093 174.900 0.041 0.000 1.320 49 G CA -0.775 44.372 45.100 0.079 0.000 0.933 49 G HN 0.502 nan 8.290 nan 0.000 0.476 50 M N -0.503 119.099 119.600 0.004 0.000 2.531 50 M HA 0.716 5.216 4.480 0.032 0.000 0.286 50 M C -0.474 175.795 176.300 -0.050 0.000 1.232 50 M CA -0.915 54.377 55.300 -0.013 0.000 0.877 50 M CB 2.314 34.893 32.600 -0.036 0.000 1.726 50 M HN 0.621 nan 8.290 nan 0.000 0.463 51 S N 1.158 116.862 115.700 0.006 0.000 2.651 51 S HA 1.003 5.493 4.470 0.032 0.000 0.291 51 S C -0.496 174.116 174.600 0.019 0.000 1.141 51 S CA -0.278 57.947 58.200 0.040 0.000 1.027 51 S CB 1.871 65.180 63.200 0.183 0.000 1.043 51 S HN 1.313 nan 8.310 nan 0.000 0.530 52 A N 0.846 123.622 122.820 -0.073 0.000 2.594 52 A HA 0.604 4.943 4.320 0.032 0.000 0.295 52 A C -1.547 175.827 177.584 -0.350 0.000 1.071 52 A CA -0.729 51.250 52.037 -0.097 0.000 0.685 52 A CB 1.464 20.305 19.000 -0.266 0.000 1.285 52 A HN 0.804 nan 8.150 nan 0.000 0.405 53 D N 2.521 122.758 120.400 -0.273 0.000 2.316 53 D HA 0.350 5.009 4.640 0.032 0.000 0.245 53 D C -1.245 175.027 176.300 -0.047 0.000 1.171 53 D CA -1.881 51.831 54.000 -0.480 0.000 0.856 53 D CB 1.358 42.060 40.800 -0.164 0.000 1.090 53 D HN 0.167 nan 8.370 nan 0.000 0.476 54 P HA -0.178 nan 4.420 nan 0.000 0.219 54 P C 1.084 178.335 177.300 -0.082 0.000 1.146 54 P CA 0.838 63.836 63.100 -0.171 0.000 0.808 54 P CB 0.392 31.817 31.700 -0.457 0.000 0.779 55 E N 0.487 120.650 120.200 -0.062 0.000 2.265 55 E HA -0.177 4.192 4.350 0.032 0.000 0.196 55 E C 1.550 178.101 176.600 -0.082 0.000 0.996 55 E CA 0.777 57.151 56.400 -0.044 0.000 0.832 55 E CB -0.165 29.519 29.700 -0.027 0.000 0.756 55 E HN 0.372 nan 8.360 nan 0.000 0.491 56 E N -1.040 119.075 120.200 -0.141 0.000 2.489 56 E HA -0.017 4.352 4.350 0.032 0.000 0.193 56 E C -0.452 175.805 176.600 -0.571 0.000 1.057 56 E CA 0.147 56.341 56.400 -0.343 0.000 0.866 56 E CB 0.337 29.777 29.700 -0.434 0.000 0.916 56 E HN 0.219 nan 8.360 nan 0.000 0.500 57 Y N -0.497 119.806 120.300 0.006 0.000 2.693 57 Y HA 0.302 4.872 4.550 0.033 0.000 0.331 57 Y C -0.104 175.784 175.900 -0.019 0.000 1.092 57 Y CA -1.417 56.715 58.100 0.053 0.000 1.131 57 Y CB 1.062 39.630 38.460 0.179 0.000 1.318 57 Y HN -0.267 nan 8.280 nan 0.000 0.510 58 D N 0.902 121.433 120.400 0.219 0.000 2.441 58 D HA 0.211 4.871 4.640 0.032 0.000 0.231 58 D C -0.078 176.191 176.300 -0.052 0.000 1.073 58 D CA -0.200 53.797 54.000 -0.004 0.000 0.850 58 D CB 1.342 42.130 40.800 -0.019 0.000 1.062 58 D HN 0.437 nan 8.370 nan 0.000 0.524 59 L N 3.273 124.311 121.223 -0.308 0.000 2.633 59 L HA 0.032 4.392 4.340 0.032 0.000 0.235 59 L C 2.336 178.799 176.870 -0.679 0.000 1.163 59 L CA 0.683 55.272 54.840 -0.418 0.000 0.859 59 L CB -0.457 41.259 42.059 -0.571 0.000 0.973 59 L HN 0.528 nan 8.230 nan 0.000 0.451 60 A N -0.932 121.400 122.820 -0.815 0.000 2.067 60 A HA -0.173 4.167 4.320 0.032 0.000 0.219 60 A C 1.848 179.353 177.584 -0.132 0.000 1.158 60 A CA 1.375 53.097 52.037 -0.526 0.000 0.661 60 A CB -0.360 18.485 19.000 -0.258 0.000 0.801 60 A HN 0.344 nan 8.150 nan 0.000 0.452 61 D N -0.002 120.331 120.400 -0.112 0.000 2.378 61 D HA -0.053 4.606 4.640 0.032 0.000 0.222 61 D C 1.619 177.857 176.300 -0.104 0.000 0.980 61 D CA 0.373 54.269 54.000 -0.173 0.000 0.907 61 D CB -0.212 40.325 40.800 -0.438 0.000 0.899 61 D HN 0.484 nan 8.370 nan 0.000 0.527 62 L N 0.963 122.280 121.223 0.157 0.000 2.187 62 L HA -0.208 4.151 4.340 0.032 0.000 0.213 62 L C 2.393 179.370 176.870 0.180 0.000 1.100 62 L CA 1.233 56.252 54.840 0.298 0.000 0.765 62 L CB -0.466 41.795 42.059 0.337 0.000 0.904 62 L HN 0.082 nan 8.230 nan 0.000 0.437 63 S N -2.349 113.430 115.700 0.131 0.000 2.474 63 S HA -0.095 4.395 4.470 0.032 0.000 0.235 63 S C 1.839 176.474 174.600 0.057 0.000 0.997 63 S CA 1.073 59.340 58.200 0.112 0.000 0.949 63 S CB -0.122 63.147 63.200 0.115 0.000 0.766 63 S HN 0.309 nan 8.310 nan 0.000 0.517 64 S N 1.135 116.834 115.700 -0.003 0.000 2.528 64 S HA 0.276 4.765 4.470 0.032 0.000 0.219 64 S C 1.407 175.992 174.600 -0.025 0.000 0.985 64 S CA -0.099 58.077 58.200 -0.039 0.000 0.914 64 S CB -0.274 62.857 63.200 -0.114 0.000 0.776 64 S HN 0.297 nan 8.310 nan 0.000 0.526 65 L N 2.664 123.899 121.223 0.020 0.000 2.081 65 L HA -0.025 4.334 4.340 0.032 0.000 0.212 65 L C -1.312 175.606 176.870 0.079 0.000 1.080 65 L CA 1.694 56.579 54.840 0.075 0.000 0.754 65 L CB -1.585 40.585 42.059 0.184 0.000 0.893 65 L HN 0.135 nan 8.230 nan 0.000 0.433 66 P HA -0.132 nan 4.420 nan 0.000 0.236 66 P C 1.103 178.436 177.300 0.056 0.000 1.172 66 P CA 0.937 64.089 63.100 0.087 0.000 0.759 66 P CB -0.020 31.736 31.700 0.093 0.000 0.843 67 E N -0.783 119.436 120.200 0.032 0.000 2.208 67 E HA -0.018 4.352 4.350 0.032 0.000 0.193 67 E C 0.584 177.191 176.600 0.013 0.000 0.988 67 E CA 0.330 56.739 56.400 0.016 0.000 0.828 67 E CB -0.035 29.663 29.700 -0.004 0.000 0.763 67 E HN 0.323 nan 8.360 nan 0.000 0.478 68 I N 2.281 122.861 120.570 0.016 0.000 2.342 68 I HA 0.049 4.239 4.170 0.032 0.000 0.291 68 I C -0.398 175.722 176.117 0.005 0.000 1.010 68 I CA -0.557 60.746 61.300 0.006 0.000 1.308 68 I CB 1.082 39.085 38.000 0.006 0.000 1.400 68 I HN -0.149 nan 8.210 nan 0.000 0.488 69 D N 6.253 126.645 120.400 -0.012 0.000 2.424 69 D HA 0.040 4.699 4.640 0.032 0.000 0.244 69 D C 0.354 176.594 176.300 -0.099 0.000 1.134 69 D CA 0.464 54.449 54.000 -0.025 0.000 0.881 69 D CB 0.220 41.005 40.800 -0.025 0.000 1.191 69 D HN 0.437 nan 8.370 nan 0.000 0.445 70 N N 0.273 118.890 118.700 -0.139 0.000 2.708 70 N HA -0.219 4.540 4.740 0.032 0.000 0.249 70 N C -0.724 174.485 175.510 -0.502 0.000 1.097 70 N CA 0.789 53.514 53.050 -0.540 0.000 0.710 70 N CB -1.294 36.763 38.487 -0.717 0.000 1.032 70 N HN 0.497 nan 8.380 nan 0.000 0.551 71 A N 0.079 122.834 122.820 -0.107 0.000 2.425 71 A HA 0.547 4.887 4.320 0.032 0.000 0.249 71 A C 0.318 177.997 177.584 0.159 0.000 1.084 71 A CA -0.024 52.022 52.037 0.015 0.000 0.781 71 A CB 0.604 19.654 19.000 0.082 0.000 1.019 71 A HN 0.388 nan 8.150 nan 0.000 0.490 72 L N 2.708 124.030 121.223 0.165 0.000 2.493 72 L HA 0.663 5.022 4.340 0.032 0.000 0.265 72 L C -1.201 175.778 176.870 0.182 0.000 0.954 72 L CA -0.461 54.540 54.840 0.267 0.000 0.844 72 L CB 2.079 44.349 42.059 0.352 0.000 1.302 72 L HN 0.678 nan 8.230 nan 0.000 0.405 73 V N 5.989 126.024 119.914 0.202 0.000 2.448 73 V HA 0.806 4.945 4.120 0.032 0.000 0.295 73 V C -1.194 174.922 176.094 0.038 0.000 1.025 73 V CA -0.290 62.038 62.300 0.046 0.000 0.859 73 V CB 1.999 33.864 31.823 0.071 0.000 0.988 73 V HN 0.628 nan 8.190 nan 0.000 0.431 74 V N 7.361 127.195 119.914 -0.133 0.000 2.555 74 V HA 0.595 4.734 4.120 0.032 0.000 0.302 74 V C -0.840 175.114 176.094 -0.234 0.000 1.038 74 V CA -0.530 61.761 62.300 -0.014 0.000 0.887 74 V CB 1.784 33.651 31.823 0.073 0.000 0.991 74 V HN 0.763 nan 8.190 nan 0.000 0.434 75 F N 2.226 122.323 119.950 0.245 0.000 2.449 75 F HA 0.490 5.035 4.527 0.029 0.000 0.342 75 F C 0.127 176.035 175.800 0.180 0.000 1.127 75 F CA -0.489 57.643 58.000 0.220 0.000 0.975 75 F CB 1.510 40.643 39.000 0.223 0.000 1.146 75 F HN 0.330 nan 8.300 nan 0.000 0.444 76 C N 5.840 125.341 119.300 0.334 0.000 2.258 76 C HA 0.630 5.109 4.460 0.032 0.000 0.321 76 C C -0.407 174.735 174.990 0.254 0.000 1.168 76 C CA -0.917 58.270 59.018 0.282 0.000 1.531 76 C CB -0.774 27.130 27.740 0.272 0.000 2.095 76 C HN 0.545 nan 8.230 nan 0.000 0.449 77 M N 3.193 122.901 119.600 0.180 0.000 2.253 77 M HA 0.523 5.022 4.480 0.032 0.000 0.314 77 M C 0.075 176.399 176.300 0.041 0.000 1.019 77 M CA -0.367 55.016 55.300 0.138 0.000 0.932 77 M CB 1.212 33.900 32.600 0.146 0.000 1.606 77 M HN 0.623 nan 8.290 nan 0.000 0.430 78 A N 2.458 125.317 122.820 0.066 0.000 2.302 78 A HA 0.803 5.142 4.320 0.032 0.000 0.285 78 A C -0.047 177.539 177.584 0.005 0.000 1.105 78 A CA -0.289 51.757 52.037 0.015 0.000 0.816 78 A CB 0.484 19.556 19.000 0.121 0.000 1.067 78 A HN 0.746 nan 8.150 nan 0.000 0.489 79 T N 1.383 115.853 114.554 -0.141 0.000 2.807 79 T HA 0.587 4.956 4.350 0.032 0.000 0.279 79 T C -1.101 173.398 174.700 -0.336 0.000 0.993 79 T CA 0.247 62.249 62.100 -0.163 0.000 0.970 79 T CB 0.372 69.122 68.868 -0.198 0.000 0.950 79 T HN 0.483 nan 8.240 nan 0.000 0.441 80 Y N 0.701 120.889 120.300 -0.186 0.000 2.876 80 Y HA 0.605 5.174 4.550 0.032 0.000 0.318 80 Y C 1.622 177.410 175.900 -0.188 0.000 1.275 80 Y CA 0.142 58.121 58.100 -0.201 0.000 1.144 80 Y CB 0.336 38.710 38.460 -0.143 0.000 1.376 80 Y HN 0.841 nan 8.280 nan 0.000 0.589 81 G N 0.681 109.512 108.800 0.052 0.000 2.667 81 G HA2 -0.322 3.658 3.960 0.032 0.000 0.379 81 G HA3 -0.322 3.658 3.960 0.032 0.000 0.379 81 G C 0.294 175.200 174.900 0.011 0.000 1.236 81 G CA 1.007 46.118 45.100 0.017 0.000 0.946 81 G HN 0.551 nan 8.290 nan 0.000 0.573 82 E N 2.486 122.689 120.200 0.005 0.000 2.320 82 E HA 0.390 4.760 4.350 0.032 0.000 0.234 82 E C 1.287 177.833 176.600 -0.090 0.000 1.290 82 E CA 0.800 57.232 56.400 0.052 0.000 1.545 82 E CB -0.390 29.316 29.700 0.010 0.000 1.379 82 E HN 1.783 nan 8.360 nan 0.000 0.437 83 G N 1.649 110.417 108.800 -0.053 0.000 2.137 83 G HA2 -0.203 3.777 3.960 0.032 0.000 0.237 83 G HA3 -0.203 3.777 3.960 0.032 0.000 0.237 83 G C -0.182 174.577 174.900 -0.235 0.000 1.002 83 G CA -0.204 44.813 45.100 -0.138 0.000 0.702 83 G HN 0.250 nan 8.290 nan 0.000 0.515 84 D N 0.880 121.160 120.400 -0.201 0.000 2.329 84 D HA 0.506 5.165 4.640 0.032 0.000 0.246 84 D C -1.530 174.620 176.300 -0.250 0.000 1.111 84 D CA -1.200 52.633 54.000 -0.279 0.000 0.941 84 D CB 1.250 41.943 40.800 -0.178 0.000 1.169 84 D HN 0.220 nan 8.370 nan 0.000 0.441 85 P HA 0.092 nan 4.420 nan 0.000 0.277 85 P C -0.164 177.094 177.300 -0.071 0.000 1.271 85 P CA -0.345 62.630 63.100 -0.208 0.000 0.795 85 P CB 0.302 31.834 31.700 -0.279 0.000 1.101 86 T N -2.337 112.219 114.554 0.003 0.000 2.813 86 T HA 0.085 4.454 4.350 0.032 0.000 0.297 86 T C 0.979 175.642 174.700 -0.061 0.000 1.036 86 T CA -0.294 61.776 62.100 -0.050 0.000 1.044 86 T CB -0.081 68.785 68.868 -0.003 0.000 0.993 86 T HN 0.244 nan 8.240 nan 0.000 0.535 87 D N 1.204 121.544 120.400 -0.101 0.000 2.123 87 D HA -0.164 4.495 4.640 0.032 0.000 0.196 87 D C 2.078 178.369 176.300 -0.014 0.000 0.992 87 D CA 1.474 55.438 54.000 -0.060 0.000 0.833 87 D CB -0.345 40.411 40.800 -0.074 0.000 0.954 87 D HN 0.811 nan 8.370 nan 0.000 0.455 88 N N 0.732 119.432 118.700 -0.001 0.000 2.512 88 N HA -0.055 4.704 4.740 0.032 0.000 0.183 88 N C 0.978 176.517 175.510 0.048 0.000 1.073 88 N CA 0.861 53.923 53.050 0.021 0.000 0.911 88 N CB 0.048 38.554 38.487 0.032 0.000 0.964 88 N HN 0.074 nan 8.380 nan 0.000 0.447 89 A N -0.457 122.410 122.820 0.078 0.000 2.470 89 A HA 0.183 4.523 4.320 0.032 0.000 0.251 89 A C 1.895 179.587 177.584 0.181 0.000 1.245 89 A CA -0.188 51.948 52.037 0.165 0.000 0.932 89 A CB 0.046 19.164 19.000 0.196 0.000 1.037 89 A HN 0.204 nan 8.150 nan 0.000 0.522 90 Q N 0.984 120.850 119.800 0.110 0.000 2.046 90 Q HA -0.159 4.201 4.340 0.032 0.000 0.200 90 Q C 1.046 177.150 176.000 0.173 0.000 0.975 90 Q CA 2.269 58.143 55.803 0.118 0.000 0.836 90 Q CB -0.175 28.596 28.738 0.056 0.000 0.896 90 Q HN 0.542 nan 8.270 nan 0.000 0.428 91 D N -0.548 119.942 120.400 0.149 0.000 2.123 91 D HA -0.155 4.505 4.640 0.032 0.000 0.196 91 D C 1.480 177.934 176.300 0.257 0.000 0.992 91 D CA 0.945 55.041 54.000 0.160 0.000 0.833 91 D CB -0.384 40.481 40.800 0.108 0.000 0.954 91 D HN 0.286 nan 8.370 nan 0.000 0.455 92 F N 0.536 120.545 119.950 0.099 0.000 2.146 92 F HA -0.207 4.337 4.527 0.029 0.000 0.298 92 F C 2.211 178.150 175.800 0.232 0.000 1.096 92 F CA 0.905 58.983 58.000 0.131 0.000 1.275 92 F CB -0.870 38.141 39.000 0.019 0.000 1.008 92 F HN -0.052 nan 8.300 nan 0.000 0.480 93 Y N 1.445 121.692 120.300 -0.088 0.000 2.128 93 Y HA -0.237 4.333 4.550 0.034 0.000 0.284 93 Y C 2.269 178.110 175.900 -0.099 0.000 1.154 93 Y CA 2.266 60.258 58.100 -0.180 0.000 1.149 93 Y CB -0.846 37.551 38.460 -0.105 0.000 0.976 93 Y HN 0.071 nan 8.280 nan 0.000 0.505 94 D N -0.782 119.625 120.400 0.011 0.000 2.104 94 D HA -0.247 4.412 4.640 0.032 0.000 0.194 94 D C 1.817 178.085 176.300 -0.054 0.000 0.994 94 D CA 1.645 55.614 54.000 -0.052 0.000 0.830 94 D CB -1.033 39.805 40.800 0.063 0.000 0.959 94 D HN 0.599 nan 8.370 nan 0.000 0.452 95 W N 1.520 122.760 121.300 -0.100 0.000 2.335 95 W HA -0.124 4.554 4.660 0.031 0.000 0.311 95 W C 2.053 178.483 176.519 -0.148 0.000 1.213 95 W CA 1.175 58.475 57.345 -0.074 0.000 1.274 95 W CB -0.552 28.923 29.460 0.025 0.000 1.148 95 W HN -0.072 nan 8.180 nan 0.000 0.498 96 L N 0.409 121.448 121.223 -0.306 0.000 2.079 96 L HA -0.303 4.056 4.340 0.032 0.000 0.210 96 L C 2.684 179.261 176.870 -0.488 0.000 1.081 96 L CA 1.654 56.153 54.840 -0.569 0.000 0.752 96 L CB -0.796 40.950 42.059 -0.521 0.000 0.896 96 L HN 0.175 nan 8.230 nan 0.000 0.433 97 Q N -0.394 119.161 119.800 -0.408 0.000 2.123 97 Q HA -0.206 4.154 4.340 0.032 0.000 0.199 97 Q C 1.882 177.705 176.000 -0.295 0.000 0.966 97 Q CA 1.650 57.253 55.803 -0.333 0.000 0.845 97 Q CB 0.086 28.578 28.738 -0.410 0.000 0.907 97 Q HN 0.688 nan 8.270 nan 0.000 0.439 98 E N -0.103 119.906 120.200 -0.318 0.000 2.415 98 E HA 0.044 4.414 4.350 0.032 0.000 0.197 98 E C 0.673 177.084 176.600 -0.315 0.000 1.007 98 E CA 0.132 56.379 56.400 -0.255 0.000 0.890 98 E CB 0.168 29.765 29.700 -0.171 0.000 0.891 98 E HN -0.133 nan 8.360 nan 0.000 0.496 99 T N 0.389 114.618 114.554 -0.542 0.000 2.898 99 T HA 0.005 4.375 4.350 0.032 0.000 0.301 99 T C -0.011 174.465 174.700 -0.373 0.000 1.049 99 T CA 0.064 61.821 62.100 -0.572 0.000 1.095 99 T CB 1.095 69.240 68.868 -1.205 0.000 0.976 99 T HN 0.115 nan 8.240 nan 0.000 0.539 100 D N 1.979 122.239 120.400 -0.234 0.000 2.556 100 D HA 0.077 4.736 4.640 0.032 0.000 0.237 100 D C 0.649 176.898 176.300 -0.085 0.000 1.296 100 D CA -0.202 53.709 54.000 -0.148 0.000 0.807 100 D CB 0.050 40.792 40.800 -0.097 0.000 1.084 100 D HN 0.496 nan 8.370 nan 0.000 0.510 101 V N 0.023 119.899 119.914 -0.063 0.000 2.901 101 V HA 0.193 4.333 4.120 0.032 0.000 0.307 101 V C 0.295 176.410 176.094 0.034 0.000 1.084 101 V CA -0.474 61.849 62.300 0.040 0.000 1.184 101 V CB 0.920 32.849 31.823 0.178 0.000 0.941 101 V HN -0.019 nan 8.190 nan 0.000 0.493 102 D N 3.120 123.554 120.400 0.057 0.000 2.316 102 D HA 0.302 4.962 4.640 0.032 0.000 0.245 102 D C 0.305 176.660 176.300 0.092 0.000 1.171 102 D CA -0.162 53.872 54.000 0.056 0.000 0.856 102 D CB 0.950 41.779 40.800 0.049 0.000 1.090 102 D HN 0.653 nan 8.370 nan 0.000 0.476 103 L N 2.683 123.964 121.223 0.096 0.000 2.848 103 L HA 0.203 4.563 4.340 0.032 0.000 0.240 103 L C 0.543 177.495 176.870 0.136 0.000 1.232 103 L CA -0.345 54.577 54.840 0.135 0.000 1.031 103 L CB -0.050 42.098 42.059 0.149 0.000 1.338 103 L HN 0.222 nan 8.230 nan 0.000 0.509 104 S N 0.397 116.163 115.700 0.110 0.000 2.549 104 S HA 0.302 4.792 4.470 0.032 0.000 0.286 104 S C 1.255 175.929 174.600 0.123 0.000 1.314 104 S CA 0.857 59.122 58.200 0.108 0.000 1.062 104 S CB 1.012 64.261 63.200 0.082 0.000 0.865 104 S HN 0.719 nan 8.310 nan 0.000 0.498 105 G N 1.729 110.610 108.800 0.136 0.000 2.234 105 G HA2 -0.238 3.741 3.960 0.032 0.000 0.235 105 G HA3 -0.238 3.741 3.960 0.032 0.000 0.235 105 G C 0.118 175.129 174.900 0.185 0.000 0.997 105 G CA -0.039 45.148 45.100 0.146 0.000 0.623 105 G HN 0.721 nan 8.290 nan 0.000 0.514 106 V N 1.353 121.394 119.914 0.211 0.000 2.583 106 V HA 0.531 4.670 4.120 0.032 0.000 0.287 106 V C 0.462 176.745 176.094 0.314 0.000 1.051 106 V CA 0.103 62.563 62.300 0.267 0.000 1.010 106 V CB 1.529 33.524 31.823 0.288 0.000 0.988 106 V HN 0.330 nan 8.190 nan 0.000 0.478 107 K N 4.964 125.559 120.400 0.326 0.000 2.292 107 K HA 0.694 5.034 4.320 0.032 0.000 0.257 107 K C -0.955 175.866 176.600 0.369 0.000 0.940 107 K CA -0.328 56.117 56.287 0.264 0.000 0.811 107 K CB 1.860 34.471 32.500 0.185 0.000 1.120 107 K HN 0.597 nan 8.250 nan 0.000 0.428 108 F N 0.021 120.084 119.950 0.188 0.000 2.664 108 F HA 0.887 5.422 4.527 0.013 0.000 0.317 108 F C -1.559 174.410 175.800 0.282 0.000 1.108 108 F CA -1.238 56.922 58.000 0.267 0.000 0.957 108 F CB 1.379 40.598 39.000 0.365 0.000 1.365 108 F HN 0.463 nan 8.300 nan 0.000 0.475 109 A N 1.135 124.230 122.820 0.457 0.000 2.549 109 A HA 0.782 5.121 4.320 0.032 0.000 0.297 109 A C -2.155 175.784 177.584 0.592 0.000 1.061 109 A CA -0.782 51.512 52.037 0.430 0.000 0.690 109 A CB 1.660 20.970 19.000 0.517 0.000 1.287 109 A HN 1.032 nan 8.150 nan 0.000 0.402 110 V N 1.321 121.545 119.914 0.518 0.000 2.656 110 V HA 0.624 4.763 4.120 0.032 0.000 0.307 110 V C -1.294 174.837 176.094 0.062 0.000 1.051 110 V CA -0.367 62.151 62.300 0.364 0.000 0.893 110 V CB 1.695 33.711 31.823 0.323 0.000 0.999 110 V HN 0.855 nan 8.190 nan 0.000 0.426 111 F N 3.048 122.840 119.950 -0.262 0.000 2.460 111 F HA 0.807 5.352 4.527 0.031 0.000 0.341 111 F C 0.503 176.165 175.800 -0.229 0.000 1.130 111 F CA -0.491 57.158 58.000 -0.585 0.000 0.962 111 F CB 1.418 39.837 39.000 -0.969 0.000 1.171 111 F HN 0.591 nan 8.300 nan 0.000 0.436 112 G N 6.109 114.412 108.800 -0.828 0.000 2.348 112 G HA2 0.557 4.537 3.960 0.032 0.000 0.312 112 G HA3 0.557 4.537 3.960 0.032 0.000 0.312 112 G C -1.683 172.843 174.900 -0.624 0.000 1.126 112 G CA -0.614 44.162 45.100 -0.540 0.000 0.865 112 G HN 0.511 nan 8.290 nan 0.000 0.474 113 L N 2.164 123.217 121.223 -0.283 0.000 2.272 113 L HA 0.737 5.097 4.340 0.032 0.000 0.289 113 L C 0.821 177.590 176.870 -0.168 0.000 1.032 113 L CA 0.232 54.983 54.840 -0.149 0.000 0.810 113 L CB 1.452 43.483 42.059 -0.047 0.000 1.205 113 L HN 0.756 nan 8.230 nan 0.000 0.422 114 G N 1.696 110.440 108.800 -0.093 0.000 2.911 114 G HA2 0.460 4.440 3.960 0.032 0.000 0.299 114 G HA3 0.460 4.440 3.960 0.032 0.000 0.299 114 G C -1.640 173.395 174.900 0.226 0.000 1.283 114 G CA -0.378 44.714 45.100 -0.014 0.000 0.805 114 G HN 0.391 nan 8.290 nan 0.000 0.548 115 N N -0.251 118.698 118.700 0.416 0.000 2.616 115 N HA 0.081 4.841 4.740 0.032 0.000 0.281 115 N C 0.723 176.369 175.510 0.227 0.000 1.145 115 N CA -0.412 52.828 53.050 0.316 0.000 0.919 115 N CB 1.964 40.657 38.487 0.343 0.000 1.509 115 N HN 0.677 nan 8.380 nan 0.000 0.537 116 K N 0.641 120.870 120.400 -0.285 0.000 2.520 116 K HA -0.101 4.239 4.320 0.032 0.000 0.197 116 K C 0.952 177.390 176.600 -0.271 0.000 1.043 116 K CA 1.842 57.727 56.287 -0.670 0.000 0.944 116 K CB -0.253 31.738 32.500 -0.847 0.000 0.770 116 K HN 0.513 nan 8.250 nan 0.000 0.480 117 T N -2.418 112.046 114.554 -0.150 0.000 3.067 117 T HA -0.002 4.368 4.350 0.032 0.000 0.261 117 T C 0.292 174.847 174.700 -0.240 0.000 1.110 117 T CA -0.151 61.817 62.100 -0.219 0.000 1.113 117 T CB -0.364 68.325 68.868 -0.298 0.000 0.917 117 T HN 0.190 nan 8.240 nan 0.000 0.499 118 Y N 1.603 121.869 120.300 -0.056 0.000 2.307 118 Y HA 0.383 4.952 4.550 0.033 0.000 0.324 118 Y C 1.766 177.623 175.900 -0.072 0.000 1.238 118 Y CA -0.988 57.086 58.100 -0.044 0.000 1.280 118 Y CB 0.981 39.438 38.460 -0.004 0.000 1.248 118 Y HN 0.033 nan 8.280 nan 0.000 0.508 119 E N 0.767 120.959 120.200 -0.013 0.000 2.110 119 E HA -0.191 4.178 4.350 0.032 0.000 0.193 119 E C -0.071 176.398 176.600 -0.218 0.000 0.988 119 E CA 0.822 57.103 56.400 -0.198 0.000 0.804 119 E CB 0.035 29.494 29.700 -0.402 0.000 0.745 119 E HN 0.618 nan 8.360 nan 0.000 0.458 120 H N 0.273 119.418 119.070 0.125 0.000 2.680 120 H HA 0.048 4.624 4.556 0.032 0.000 0.224 120 H C -0.739 174.655 175.328 0.110 0.000 1.866 120 H CA -0.394 55.702 56.048 0.080 0.000 1.302 120 H CB -1.113 28.655 29.762 0.010 0.000 1.709 120 H HN 0.082 nan 8.280 nan 0.000 0.537 121 F N 3.339 123.323 119.950 0.057 0.000 2.533 121 F HA 0.041 4.589 4.527 0.034 0.000 0.378 121 F C 0.840 176.637 175.800 -0.004 0.000 1.070 121 F CA -0.399 57.615 58.000 0.024 0.000 1.172 121 F CB 0.081 39.091 39.000 0.018 0.000 1.085 121 F HN 0.358 nan 8.300 nan 0.000 0.552 122 N N 3.427 121.869 118.700 -0.430 0.000 2.725 122 N HA -0.262 4.498 4.740 0.032 0.000 0.249 122 N C 1.150 176.490 175.510 -0.282 0.000 1.103 122 N CA 0.763 53.492 53.050 -0.535 0.000 0.707 122 N CB -0.986 36.904 38.487 -0.994 0.000 1.043 122 N HN 0.791 nan 8.380 nan 0.000 0.553 123 A N 0.045 122.781 122.820 -0.140 0.000 1.892 123 A HA -0.219 4.120 4.320 0.032 0.000 0.218 123 A C 2.267 179.820 177.584 -0.051 0.000 1.188 123 A CA 2.055 54.051 52.037 -0.069 0.000 0.631 123 A CB -0.304 18.660 19.000 -0.060 0.000 0.822 123 A HN 0.381 nan 8.150 nan 0.000 0.447 124 M N 0.254 119.802 119.600 -0.085 0.000 2.086 124 M HA -0.022 4.478 4.480 0.032 0.000 0.261 124 M C 2.009 178.312 176.300 0.006 0.000 1.067 124 M CA 1.943 57.225 55.300 -0.030 0.000 1.116 124 M CB -1.160 31.403 32.600 -0.061 0.000 1.348 124 M HN 0.314 nan 8.290 nan 0.000 0.407 125 G N -0.363 108.392 108.800 -0.075 0.000 2.418 125 G HA2 -0.225 3.754 3.960 0.032 0.000 0.217 125 G HA3 -0.225 3.754 3.960 0.032 0.000 0.217 125 G C 1.657 176.516 174.900 -0.069 0.000 1.158 125 G CA 1.002 46.049 45.100 -0.089 0.000 0.771 125 G HN 0.511 nan 8.290 nan 0.000 0.545 126 K N -0.865 119.488 120.400 -0.079 0.000 2.057 126 K HA -0.088 4.252 4.320 0.032 0.000 0.207 126 K C 2.197 178.802 176.600 0.008 0.000 1.049 126 K CA 1.184 57.447 56.287 -0.040 0.000 0.931 126 K CB -0.321 32.154 32.500 -0.041 0.000 0.714 126 K HN 0.374 nan 8.250 nan 0.000 0.440 127 Y N 1.583 121.840 120.300 -0.072 0.000 2.114 127 Y HA -0.238 4.336 4.550 0.039 0.000 0.284 127 Y C 2.017 177.845 175.900 -0.121 0.000 1.143 127 Y CA 1.071 59.127 58.100 -0.073 0.000 1.135 127 Y CB -0.472 37.976 38.460 -0.020 0.000 0.980 127 Y HN -0.258 nan 8.280 nan 0.000 0.499 128 V N 0.714 120.472 119.914 -0.261 0.000 2.332 128 V HA -0.335 3.804 4.120 0.032 0.000 0.248 128 V C 2.117 177.990 176.094 -0.368 0.000 1.055 128 V CA 2.359 64.416 62.300 -0.406 0.000 1.038 128 V CB -0.880 30.794 31.823 -0.248 0.000 0.651 128 V HN 0.476 nan 8.190 nan 0.000 0.450 129 D N -0.190 120.124 120.400 -0.143 0.000 2.097 129 D HA -0.230 4.429 4.640 0.032 0.000 0.195 129 D C 2.243 178.530 176.300 -0.023 0.000 0.989 129 D CA 1.688 55.719 54.000 0.050 0.000 0.827 129 D CB -0.145 40.730 40.800 0.125 0.000 0.966 129 D HN 0.376 nan 8.370 nan 0.000 0.456 130 K N -0.279 120.045 120.400 -0.127 0.000 2.025 130 K HA -0.164 4.175 4.320 0.032 0.000 0.207 130 K C 2.335 178.791 176.600 -0.240 0.000 1.049 130 K CA 0.924 57.134 56.287 -0.129 0.000 0.933 130 K CB -0.056 32.377 32.500 -0.112 0.000 0.714 130 K HN -0.057 nan 8.250 nan 0.000 0.438 131 R N 0.909 121.123 120.500 -0.478 0.000 2.081 131 R HA -0.054 4.306 4.340 0.032 0.000 0.235 131 R C 2.174 178.230 176.300 -0.407 0.000 1.131 131 R CA 1.312 57.090 56.100 -0.536 0.000 0.960 131 R CB -0.427 29.306 30.300 -0.945 0.000 0.856 131 R HN 0.221 nan 8.270 nan 0.000 0.436 132 L N 0.309 121.237 121.223 -0.491 0.000 2.083 132 L HA -0.151 4.209 4.340 0.032 0.000 0.209 132 L C 2.619 179.322 176.870 -0.279 0.000 1.083 132 L CA 1.919 56.439 54.840 -0.533 0.000 0.752 132 L CB -0.550 40.801 42.059 -1.179 0.000 0.899 132 L HN 0.437 nan 8.230 nan 0.000 0.433 133 E N -0.035 120.099 120.200 -0.109 0.000 2.106 133 E HA -0.248 4.122 4.350 0.032 0.000 0.192 133 E C 2.169 178.782 176.600 0.022 0.000 0.984 133 E CA 0.993 57.468 56.400 0.124 0.000 0.806 133 E CB 0.055 29.878 29.700 0.206 0.000 0.750 133 E HN 0.515 nan 8.360 nan 0.000 0.458 134 Q N 0.041 119.807 119.800 -0.058 0.000 2.124 134 Q HA -0.109 4.250 4.340 0.032 0.000 0.202 134 Q C 2.189 178.149 176.000 -0.066 0.000 0.977 134 Q CA 1.090 56.853 55.803 -0.067 0.000 0.850 134 Q CB 0.023 28.694 28.738 -0.111 0.000 0.901 134 Q HN 0.376 nan 8.270 nan 0.000 0.429 135 L N -1.126 120.042 121.223 -0.092 0.000 2.610 135 L HA 0.046 4.405 4.340 0.032 0.000 0.232 135 L C 1.185 178.053 176.870 -0.002 0.000 1.149 135 L CA 0.611 55.409 54.840 -0.070 0.000 0.872 135 L CB 0.092 42.087 42.059 -0.108 0.000 0.992 135 L HN 0.459 nan 8.230 nan 0.000 0.447 136 G N -0.888 107.929 108.800 0.027 0.000 2.192 136 G HA2 -0.181 3.799 3.960 0.032 0.000 0.193 136 G HA3 -0.181 3.799 3.960 0.032 0.000 0.193 136 G C 0.354 175.329 174.900 0.124 0.000 0.999 136 G CA -0.175 44.966 45.100 0.069 0.000 0.659 136 G HN 0.426 nan 8.290 nan 0.000 0.503 137 A N -0.160 122.757 122.820 0.161 0.000 2.313 137 A HA 0.705 5.044 4.320 0.032 0.000 0.261 137 A C 0.453 178.272 177.584 0.392 0.000 1.090 137 A CA 0.668 52.881 52.037 0.294 0.000 0.807 137 A CB 0.571 19.755 19.000 0.307 0.000 1.055 137 A HN 0.696 nan 8.150 nan 0.000 0.492 138 Q N 0.546 120.556 119.800 0.351 0.000 2.325 138 Q HA 0.364 4.723 4.340 0.032 0.000 0.262 138 Q C -0.232 175.679 176.000 -0.149 0.000 0.968 138 Q CA -0.582 55.304 55.803 0.139 0.000 0.877 138 Q CB 0.811 29.587 28.738 0.063 0.000 1.253 138 Q HN 0.728 nan 8.270 nan 0.000 0.448 139 R N 4.195 124.450 120.500 -0.408 0.000 2.316 139 R HA 0.097 4.456 4.340 0.032 0.000 0.314 139 R C 0.656 176.670 176.300 -0.476 0.000 1.069 139 R CA 0.027 55.557 56.100 -0.951 0.000 0.959 139 R CB 0.314 30.240 30.300 -0.622 0.000 0.987 139 R HN 0.804 nan 8.270 nan 0.000 0.446 140 I N 2.212 122.526 120.570 -0.426 0.000 3.645 140 I HA 0.353 4.542 4.170 0.032 0.000 0.300 140 I C -0.370 175.708 176.117 -0.065 0.000 1.260 140 I CA 0.323 61.428 61.300 -0.324 0.000 1.365 140 I CB 0.150 37.838 38.000 -0.519 0.000 1.077 140 I HN 0.351 nan 8.210 nan 0.000 0.439 141 F N 2.533 122.380 119.950 -0.172 0.000 2.619 141 F HA 0.432 4.977 4.527 0.031 0.000 0.308 141 F C -0.310 175.519 175.800 0.048 0.000 1.097 141 F CA -1.680 56.284 58.000 -0.060 0.000 0.953 141 F CB 1.485 40.492 39.000 0.011 0.000 1.287 141 F HN 0.277 nan 8.300 nan 0.000 0.446 142 E N 4.975 124.719 120.200 -0.759 0.000 2.459 142 E HA 0.031 4.400 4.350 0.032 0.000 0.264 142 E C -0.617 175.950 176.600 -0.055 0.000 1.055 142 E CA -0.486 55.667 56.400 -0.412 0.000 0.957 142 E CB 0.914 30.330 29.700 -0.473 0.000 0.952 142 E HN 0.744 nan 8.360 nan 0.000 0.448 143 L N 2.442 123.683 121.223 0.030 0.000 2.462 143 L HA 0.165 4.525 4.340 0.032 0.000 0.272 143 L C 0.304 177.210 176.870 0.060 0.000 1.166 143 L CA 0.305 55.193 54.840 0.080 0.000 0.880 143 L CB 0.200 42.264 42.059 0.009 0.000 1.142 143 L HN 0.786 nan 8.230 nan 0.000 0.473 144 G N 6.027 114.772 108.800 -0.091 0.000 2.338 144 G HA2 0.498 4.478 3.960 0.032 0.000 0.298 144 G HA3 0.498 4.478 3.960 0.032 0.000 0.298 144 G C -0.644 173.904 174.900 -0.586 0.000 1.140 144 G CA -0.590 44.334 45.100 -0.292 0.000 0.860 144 G HN 0.650 nan 8.290 nan 0.000 0.470 145 L N 3.432 124.461 121.223 -0.323 0.000 2.387 145 L HA 0.360 4.720 4.340 0.032 0.000 0.259 145 L C 1.049 177.818 176.870 -0.169 0.000 1.050 145 L CA -0.780 53.854 54.840 -0.344 0.000 0.922 145 L CB 1.189 43.164 42.059 -0.140 0.000 1.280 145 L HN 0.612 nan 8.230 nan 0.000 0.449 146 G N 0.341 108.901 108.800 -0.400 0.000 2.442 146 G HA2 0.228 4.208 3.960 0.032 0.000 0.249 146 G HA3 0.228 4.208 3.960 0.032 0.000 0.249 146 G C -0.826 174.191 174.900 0.196 0.000 1.263 146 G CA -0.087 45.044 45.100 0.051 0.000 0.846 146 G HN 0.496 nan 8.290 nan 0.000 0.555 147 D N 1.037 121.603 120.400 0.277 0.000 2.454 147 D HA 0.174 4.833 4.640 0.032 0.000 0.247 147 D C 0.441 176.853 176.300 0.187 0.000 1.129 147 D CA -0.690 53.473 54.000 0.272 0.000 0.877 147 D CB 1.532 42.437 40.800 0.175 0.000 1.082 147 D HN 0.224 nan 8.370 nan 0.000 0.537 148 D N 2.164 122.666 120.400 0.170 0.000 2.378 148 D HA -0.126 4.534 4.640 0.032 0.000 0.222 148 D C 1.091 177.447 176.300 0.093 0.000 0.980 148 D CA 0.519 54.594 54.000 0.125 0.000 0.907 148 D CB 0.329 41.183 40.800 0.089 0.000 0.899 148 D HN 0.513 nan 8.370 nan 0.000 0.527 149 D N -1.317 119.128 120.400 0.074 0.000 2.289 149 D HA 0.039 4.699 4.640 0.032 0.000 0.207 149 D C 1.437 177.755 176.300 0.030 0.000 0.966 149 D CA 0.981 54.999 54.000 0.031 0.000 0.868 149 D CB 0.144 40.934 40.800 -0.018 0.000 0.943 149 D HN 0.188 nan 8.370 nan 0.000 0.514 150 G N -0.643 108.188 108.800 0.051 0.000 3.223 150 G HA2 0.095 4.074 3.960 0.032 0.000 0.198 150 G HA3 0.095 4.074 3.960 0.032 0.000 0.198 150 G C -0.267 174.684 174.900 0.085 0.000 1.980 150 G CA -0.341 44.793 45.100 0.057 0.000 0.828 150 G HN 0.146 nan 8.290 nan 0.000 0.680 151 N N 0.600 119.367 118.700 0.111 0.000 2.682 151 N HA 0.208 4.968 4.740 0.032 0.000 0.252 151 N C 0.864 176.489 175.510 0.191 0.000 1.081 151 N CA -0.543 52.587 53.050 0.134 0.000 0.844 151 N CB 1.521 40.078 38.487 0.116 0.000 1.167 151 N HN 0.174 nan 8.380 nan 0.000 0.523 152 L N 2.999 124.357 121.223 0.225 0.000 2.042 152 L HA -0.073 4.287 4.340 0.032 0.000 0.210 152 L C 2.038 179.148 176.870 0.401 0.000 1.076 152 L CA 2.036 57.075 54.840 0.331 0.000 0.749 152 L CB -0.408 41.843 42.059 0.320 0.000 0.893 152 L HN 0.552 nan 8.230 nan 0.000 0.432 153 E N 0.009 120.417 120.200 0.348 0.000 2.070 153 E HA -0.306 4.064 4.350 0.032 0.000 0.197 153 E C 2.207 178.940 176.600 0.221 0.000 1.004 153 E CA 2.022 58.607 56.400 0.310 0.000 0.805 153 E CB -0.323 29.523 29.700 0.244 0.000 0.744 153 E HN 0.665 nan 8.360 nan 0.000 0.451 154 E N -0.541 119.774 120.200 0.190 0.000 2.106 154 E HA -0.184 4.186 4.350 0.032 0.000 0.192 154 E C 1.363 178.068 176.600 0.176 0.000 0.984 154 E CA 1.184 57.673 56.400 0.148 0.000 0.806 154 E CB -0.031 29.744 29.700 0.126 0.000 0.750 154 E HN 0.304 nan 8.360 nan 0.000 0.458 155 D N 0.092 120.643 120.400 0.251 0.000 2.117 155 D HA -0.167 4.493 4.640 0.032 0.000 0.197 155 D C 1.617 178.135 176.300 0.364 0.000 0.987 155 D CA 0.720 54.919 54.000 0.332 0.000 0.829 155 D CB -0.359 40.686 40.800 0.408 0.000 0.961 155 D HN 0.197 nan 8.370 nan 0.000 0.460 156 F N 1.489 121.463 119.950 0.039 0.000 2.102 156 F HA -0.104 4.442 4.527 0.031 0.000 0.298 156 F C 2.193 177.858 175.800 -0.225 0.000 1.105 156 F CA 0.958 58.673 58.000 -0.475 0.000 1.239 156 F CB -0.536 37.861 39.000 -1.006 0.000 0.991 156 F HN -0.136 nan 8.300 nan 0.000 0.474 157 I N -0.326 120.096 120.570 -0.247 0.000 2.208 157 I HA -0.348 3.842 4.170 0.032 0.000 0.245 157 I C 2.228 178.276 176.117 -0.116 0.000 1.097 157 I CA 1.864 63.011 61.300 -0.255 0.000 1.363 157 I CB -0.823 37.132 38.000 -0.075 0.000 1.051 157 I HN 0.155 nan 8.210 nan 0.000 0.413 158 T N -0.545 114.024 114.554 0.025 0.000 2.746 158 T HA -0.250 4.120 4.350 0.032 0.000 0.267 158 T C 1.355 176.143 174.700 0.147 0.000 1.039 158 T CA 1.534 63.691 62.100 0.094 0.000 1.142 158 T CB -0.383 68.578 68.868 0.156 0.000 0.866 158 T HN 0.520 nan 8.240 nan 0.000 0.444 159 W N 2.321 123.622 121.300 0.001 0.000 2.378 159 W HA -0.025 4.652 4.660 0.028 0.000 0.313 159 W C 2.609 179.100 176.519 -0.046 0.000 1.197 159 W CA 0.998 58.405 57.345 0.103 0.000 1.304 159 W CB -0.265 29.291 29.460 0.160 0.000 1.148 159 W HN -0.024 nan 8.180 nan 0.000 0.494 160 R N 0.857 121.281 120.500 -0.126 0.000 2.091 160 R HA -0.246 4.113 4.340 0.032 0.000 0.238 160 R C 2.155 178.349 176.300 -0.177 0.000 1.136 160 R CA 2.127 58.046 56.100 -0.303 0.000 0.959 160 R CB -0.825 29.163 30.300 -0.520 0.000 0.856 160 R HN 0.382 nan 8.270 nan 0.000 0.437 161 E N 0.173 120.298 120.200 -0.125 0.000 2.118 161 E HA -0.236 4.133 4.350 0.032 0.000 0.195 161 E C 1.698 178.220 176.600 -0.130 0.000 0.992 161 E CA 1.531 57.894 56.400 -0.062 0.000 0.804 161 E CB 0.116 29.796 29.700 -0.033 0.000 0.741 161 E HN 0.539 nan 8.360 nan 0.000 0.458 162 Q N -0.986 118.681 119.800 -0.222 0.000 2.376 162 Q HA -0.008 4.351 4.340 0.032 0.000 0.206 162 Q C 1.686 177.159 176.000 -0.878 0.000 0.921 162 Q CA 0.259 55.861 55.803 -0.335 0.000 0.911 162 Q CB 0.026 28.720 28.738 -0.075 0.000 1.032 162 Q HN 0.270 nan 8.270 nan 0.000 0.510 163 F N 0.070 119.213 119.950 -1.345 0.000 2.075 163 F HA -0.183 4.362 4.527 0.029 0.000 0.297 163 F C 1.316 176.383 175.800 -1.222 0.000 1.113 163 F CA 1.531 58.400 58.000 -1.885 0.000 1.218 163 F CB -0.376 37.461 39.000 -1.938 0.000 0.984 163 F HN 0.040 nan 8.300 nan 0.000 0.472 164 W N 0.779 121.523 121.300 -0.927 0.000 2.335 164 W HA -0.139 4.542 4.660 0.036 0.000 0.311 164 W C -0.375 175.642 176.519 -0.837 0.000 1.213 164 W CA 1.238 57.960 57.345 -1.039 0.000 1.274 164 W CB -2.092 26.722 29.460 -1.077 0.000 1.148 164 W HN 0.082 nan 8.180 nan 0.000 0.498 165 P HA -0.187 nan 4.420 nan 0.000 0.216 165 P C 1.469 178.582 177.300 -0.311 0.000 1.150 165 P CA 2.769 65.712 63.100 -0.260 0.000 0.837 165 P CB -0.315 31.269 31.700 -0.194 0.000 0.786 166 A N -0.788 121.740 122.820 -0.487 0.000 1.898 166 A HA -0.125 4.214 4.320 0.032 0.000 0.216 166 A C 2.306 179.640 177.584 -0.417 0.000 1.181 166 A CA 1.527 53.310 52.037 -0.423 0.000 0.620 166 A CB -1.617 17.067 19.000 -0.527 0.000 0.819 166 A HN 0.002 nan 8.150 nan 0.000 0.442 167 V N -0.872 118.663 119.914 -0.631 0.000 2.295 167 V HA -0.320 3.819 4.120 0.032 0.000 0.246 167 V C 2.654 178.671 176.094 -0.129 0.000 1.049 167 V CA 2.103 64.126 62.300 -0.462 0.000 1.024 167 V CB -1.017 30.410 31.823 -0.660 0.000 0.648 167 V HN 0.707 nan 8.190 nan 0.000 0.447 168 C N -0.442 118.779 119.300 -0.131 0.000 2.429 168 C HA -0.123 4.357 4.460 0.032 0.000 0.277 168 C C 2.818 177.797 174.990 -0.017 0.000 1.262 168 C CA 1.242 60.257 59.018 -0.006 0.000 1.733 168 C CB -0.724 27.007 27.740 -0.015 0.000 2.010 168 C HN 0.639 nan 8.230 nan 0.000 0.483 169 E N 0.224 120.375 120.200 -0.081 0.000 2.077 169 E HA -0.216 4.154 4.350 0.032 0.000 0.193 169 E C 1.842 178.393 176.600 -0.081 0.000 0.989 169 E CA 1.694 58.051 56.400 -0.071 0.000 0.800 169 E CB -0.417 29.232 29.700 -0.085 0.000 0.746 169 E HN 0.801 nan 8.360 nan 0.000 0.452 170 H N -1.547 117.383 119.070 -0.233 0.000 2.326 170 H HA -0.043 4.530 4.556 0.029 0.000 0.301 170 H C 1.202 176.344 175.328 -0.309 0.000 1.081 170 H CA 1.902 57.743 56.048 -0.344 0.000 1.334 170 H CB -0.212 29.203 29.762 -0.578 0.000 1.385 170 H HN 0.183 nan 8.280 nan 0.000 0.504 171 F N 0.467 120.393 119.950 -0.040 0.000 2.780 171 F HA 0.247 4.793 4.527 0.033 0.000 0.299 171 F C 1.687 177.448 175.800 -0.066 0.000 1.146 171 F CA 0.774 58.739 58.000 -0.058 0.000 1.428 171 F CB -0.278 38.745 39.000 0.038 0.000 1.115 171 F HN 0.472 nan 8.300 nan 0.000 0.583 172 G N 0.000 108.845 108.800 0.074 0.000 5.446 172 G HA2 0.000 3.979 3.960 0.032 0.000 0.244 172 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 172 G CA 0.000 45.123 45.100 0.038 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925