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 1qa9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSQQIYGVKY GNVTFHVPSN QPLKEVLWKK QKDKVAELEN SEFRAFSSFK DATA SEQUENCE NRVYLDTKSG SLTIYNLTSS DEDEYEMESP NITDSMKFFL YVGES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.495 174.600 -0.176 0.000 1.055 1 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 2 S N 1.581 117.201 115.700 -0.133 0.000 2.545 2 S HA 0.598 5.067 4.470 -0.002 0.000 0.275 2 S C -0.553 173.979 174.600 -0.115 0.000 1.299 2 S CA -0.165 57.945 58.200 -0.151 0.000 1.048 2 S CB 0.708 63.884 63.200 -0.041 0.000 0.938 2 S HN 0.591 nan 8.310 nan 0.000 0.496 3 Q N 2.284 121.988 119.800 -0.159 0.000 2.316 3 Q HA 0.318 4.657 4.340 -0.002 0.000 0.264 3 Q C -0.767 175.319 176.000 0.143 0.000 0.987 3 Q CA -0.615 55.191 55.803 0.005 0.000 0.852 3 Q CB 1.543 30.305 28.738 0.040 0.000 1.287 3 Q HN 0.705 nan 8.270 nan 0.000 0.448 4 Q N 3.538 123.436 119.800 0.163 0.000 2.337 4 Q HA 0.281 4.620 4.340 -0.002 0.000 0.255 4 Q C -0.495 175.639 176.000 0.224 0.000 0.997 4 Q CA -0.192 55.725 55.803 0.191 0.000 0.925 4 Q CB 0.841 29.664 28.738 0.141 0.000 1.212 4 Q HN 0.437 nan 8.270 nan 0.000 0.436 5 I N 3.070 123.786 120.570 0.242 0.000 2.330 5 I HA 0.263 4.432 4.170 -0.002 0.000 0.289 5 I C -0.366 175.874 176.117 0.206 0.000 1.001 5 I CA -0.855 60.615 61.300 0.283 0.000 1.193 5 I CB -0.151 38.081 38.000 0.388 0.000 1.345 5 I HN 0.497 nan 8.210 nan 0.000 0.461 6 Y N 4.006 124.463 120.300 0.262 0.000 2.320 6 Y HA 0.639 5.188 4.550 -0.002 0.000 0.334 6 Y C 1.009 177.005 175.900 0.160 0.000 1.055 6 Y CA 0.037 58.273 58.100 0.227 0.000 1.143 6 Y CB 2.002 40.551 38.460 0.148 0.000 1.193 6 Y HN 0.719 nan 8.280 nan 0.000 0.477 7 G N 0.868 109.846 108.800 0.297 0.000 3.176 7 G HA2 0.691 4.650 3.960 -0.002 0.000 0.272 7 G HA3 0.691 4.650 3.960 -0.002 0.000 0.272 7 G C -1.565 173.425 174.900 0.151 0.000 1.349 7 G CA -0.869 44.333 45.100 0.170 0.000 0.953 7 G HN 0.703 nan 8.290 nan 0.000 0.559 8 V N -2.386 117.581 119.914 0.089 0.000 2.777 8 V HA 0.657 4.776 4.120 -0.002 0.000 0.306 8 V C -0.247 175.869 176.094 0.035 0.000 1.112 8 V CA -1.407 60.939 62.300 0.077 0.000 0.917 8 V CB 1.330 33.202 31.823 0.083 0.000 1.018 8 V HN 0.899 nan 8.190 nan 0.000 0.426 9 K N 2.632 123.026 120.400 -0.010 0.000 2.550 9 K HA 0.084 4.403 4.320 -0.002 0.000 0.280 9 K C 0.023 176.573 176.600 -0.083 0.000 0.987 9 K CA 1.293 57.469 56.287 -0.185 0.000 1.048 9 K CB -0.264 32.045 32.500 -0.319 0.000 0.879 9 K HN 0.918 nan 8.250 nan 0.000 0.491 10 Y N -1.242 119.072 120.300 0.023 0.000 4.784 10 Y HA -0.337 4.212 4.550 -0.002 0.000 0.278 10 Y C 0.957 176.868 175.900 0.019 0.000 0.980 10 Y CA 0.652 58.764 58.100 0.019 0.000 1.845 10 Y CB -1.818 36.653 38.460 0.018 0.000 1.177 10 Y HN 0.782 nan 8.280 nan 0.000 0.460 11 G N 0.261 109.130 108.800 0.115 0.000 2.531 11 G HA2 0.548 4.507 3.960 -0.002 0.000 0.253 11 G HA3 0.548 4.507 3.960 -0.002 0.000 0.253 11 G C -0.448 174.452 174.900 0.001 0.000 1.439 11 G CA 0.006 45.143 45.100 0.063 0.000 1.056 11 G HN 0.359 nan 8.290 nan 0.000 0.555 12 N N -2.403 116.257 118.700 -0.067 0.000 2.484 12 N HA 0.546 5.285 4.740 -0.002 0.000 0.269 12 N C -1.066 174.303 175.510 -0.235 0.000 1.237 12 N CA -0.749 52.186 53.050 -0.193 0.000 0.838 12 N CB 2.186 40.472 38.487 -0.336 0.000 1.593 12 N HN 0.438 nan 8.380 nan 0.000 0.485 13 V N -0.948 118.761 119.914 -0.342 0.000 3.158 13 V HA 0.803 4.922 4.120 -0.002 0.000 0.315 13 V C -0.412 175.359 176.094 -0.539 0.000 1.148 13 V CA -0.684 61.403 62.300 -0.355 0.000 1.042 13 V CB 2.089 33.709 31.823 -0.339 0.000 1.101 13 V HN 0.838 nan 8.190 nan 0.000 0.448 14 T N 1.699 115.953 114.554 -0.501 0.000 3.143 14 T HA 0.492 4.841 4.350 -0.002 0.000 0.312 14 T C -1.207 173.143 174.700 -0.583 0.000 0.986 14 T CA -0.100 61.623 62.100 -0.628 0.000 1.024 14 T CB 0.582 69.128 68.868 -0.535 0.000 1.030 14 T HN 0.304 nan 8.240 nan 0.000 0.448 15 F N 4.239 123.756 119.950 -0.721 0.000 2.423 15 F HA 0.259 4.785 4.527 -0.001 0.000 0.356 15 F C 1.257 176.700 175.800 -0.595 0.000 1.170 15 F CA -1.152 56.339 58.000 -0.849 0.000 1.163 15 F CB -0.203 38.026 39.000 -1.285 0.000 1.318 15 F HN 0.487 nan 8.300 nan 0.000 0.569 16 H N 2.899 121.973 119.070 0.007 0.000 2.878 16 H HA 0.186 4.741 4.556 -0.001 0.000 0.290 16 H C -0.206 175.279 175.328 0.262 0.000 1.065 16 H CA -0.082 56.036 56.048 0.117 0.000 1.477 16 H CB 1.240 31.078 29.762 0.128 0.000 1.484 16 H HN 0.165 nan 8.280 nan 0.000 0.504 17 V N 7.581 127.699 119.914 0.341 0.000 2.333 17 V HA 0.110 4.229 4.120 -0.002 0.000 0.274 17 V C -1.731 174.507 176.094 0.241 0.000 1.028 17 V CA -1.603 60.910 62.300 0.356 0.000 0.851 17 V CB 1.463 33.480 31.823 0.324 0.000 1.000 17 V HN 0.641 nan 8.190 nan 0.000 0.456 18 P HA 0.108 nan 4.420 nan 0.000 0.259 18 P C -0.036 177.323 177.300 0.098 0.000 1.635 18 P CA 0.419 63.600 63.100 0.136 0.000 1.199 18 P CB 0.392 32.159 31.700 0.112 0.000 1.850 19 S N 2.529 118.285 115.700 0.093 0.000 2.776 19 S HA 0.506 4.975 4.470 -0.002 0.000 0.306 19 S C 0.431 175.061 174.600 0.051 0.000 1.114 19 S CA -0.234 58.005 58.200 0.065 0.000 0.973 19 S CB 1.815 65.054 63.200 0.066 0.000 1.250 19 S HN 0.169 nan 8.310 nan 0.000 0.549 20 N N -1.155 117.568 118.700 0.038 0.000 2.500 20 N HA 0.180 4.919 4.740 -0.002 0.000 0.292 20 N C -0.929 174.595 175.510 0.025 0.000 0.775 20 N CA -0.246 52.822 53.050 0.030 0.000 1.052 20 N CB 0.306 38.808 38.487 0.024 0.000 1.737 20 N HN 0.664 nan 8.380 nan 0.000 1.182 21 Q N 2.386 122.198 119.800 0.020 0.000 2.314 21 Q HA 0.230 4.569 4.340 -0.002 0.000 0.258 21 Q C -2.354 173.654 176.000 0.014 0.000 0.954 21 Q CA -1.597 54.215 55.803 0.015 0.000 0.890 21 Q CB 1.026 29.770 28.738 0.010 0.000 1.210 21 Q HN 0.177 nan 8.270 nan 0.000 0.410 22 P HA 0.050 nan 4.420 nan 0.000 0.256 22 P C -0.750 176.553 177.300 0.004 0.000 1.688 22 P CA 0.009 63.114 63.100 0.009 0.000 1.162 22 P CB -0.558 31.146 31.700 0.007 0.000 1.870 23 L N 2.491 123.716 121.223 0.004 0.000 2.638 23 L HA 0.126 4.465 4.340 -0.002 0.000 0.273 23 L C 1.115 177.982 176.870 -0.004 0.000 1.147 23 L CA 0.408 55.246 54.840 -0.002 0.000 0.941 23 L CB -0.527 41.528 42.059 -0.006 0.000 1.251 23 L HN -0.034 nan 8.230 nan 0.000 0.479 24 K N 4.538 124.936 120.400 -0.002 0.000 3.141 24 K HA 0.322 4.641 4.320 -0.002 0.000 0.248 24 K C -0.338 176.265 176.600 0.006 0.000 1.282 24 K CA 0.136 56.423 56.287 -0.000 0.000 1.251 24 K CB -0.059 32.443 32.500 0.003 0.000 1.533 24 K HN 0.654 nan 8.250 nan 0.000 0.409 25 E N 0.330 120.532 120.200 0.004 0.000 3.140 25 E HA 0.108 4.457 4.350 -0.002 0.000 0.381 25 E C -1.730 174.868 176.600 -0.005 0.000 0.989 25 E CA -0.116 56.290 56.400 0.010 0.000 0.728 25 E CB 1.073 30.776 29.700 0.005 0.000 1.403 25 E HN -0.105 nan 8.360 nan 0.000 0.435 26 V N 3.058 122.978 119.914 0.009 0.000 3.147 26 V HA 0.605 4.724 4.120 -0.002 0.000 0.306 26 V C -1.299 174.796 176.094 0.003 0.000 1.209 26 V CA -0.882 61.399 62.300 -0.032 0.000 1.023 26 V CB 2.445 34.246 31.823 -0.035 0.000 1.059 26 V HN 0.530 nan 8.190 nan 0.000 0.435 27 L N 2.252 123.417 121.223 -0.096 0.000 2.476 27 L HA 0.667 5.006 4.340 -0.002 0.000 0.269 27 L C -1.932 174.859 176.870 -0.132 0.000 0.965 27 L CA -0.006 54.819 54.840 -0.025 0.000 0.845 27 L CB 1.707 43.751 42.059 -0.025 0.000 1.259 27 L HN 0.662 nan 8.230 nan 0.000 0.403 28 W N 5.119 126.451 121.300 0.054 0.000 2.417 28 W HA 0.650 5.309 4.660 -0.002 0.000 0.317 28 W C -0.080 176.445 176.519 0.010 0.000 1.121 28 W CA -0.301 57.074 57.345 0.051 0.000 1.208 28 W CB 1.663 31.158 29.460 0.058 0.000 1.253 28 W HN 0.302 nan 8.180 nan 0.000 0.533 29 K N 2.193 122.746 120.400 0.256 0.000 2.371 29 K HA 0.266 4.585 4.320 -0.002 0.000 0.251 29 K C -0.619 176.009 176.600 0.046 0.000 0.934 29 K CA -1.196 55.145 56.287 0.090 0.000 0.798 29 K CB 2.213 34.707 32.500 -0.009 0.000 1.204 29 K HN 0.260 nan 8.250 nan 0.000 0.427 30 K N 3.969 124.297 120.400 -0.120 0.000 2.457 30 K HA 0.073 4.392 4.320 -0.002 0.000 0.226 30 K C -0.440 175.975 176.600 -0.308 0.000 1.114 30 K CA 0.291 56.314 56.287 -0.441 0.000 1.089 30 K CB 0.109 32.405 32.500 -0.340 0.000 1.739 30 K HN 0.670 nan 8.250 nan 0.000 0.473 31 Q N 0.105 119.750 119.800 -0.258 0.000 1.091 31 Q HA -0.248 4.091 4.340 -0.002 0.000 0.285 31 Q C 0.387 176.315 176.000 -0.119 0.000 1.028 31 Q CA 0.926 56.620 55.803 -0.181 0.000 0.737 31 Q CB -0.878 27.746 28.738 -0.189 0.000 4.160 31 Q HN 0.408 nan 8.270 nan 0.000 0.432 32 K N 1.184 121.525 120.400 -0.098 0.000 2.211 32 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 32 K C 0.240 176.791 176.600 -0.081 0.000 1.047 32 K CA 1.297 57.537 56.287 -0.078 0.000 0.935 32 K CB -0.244 32.218 32.500 -0.064 0.000 0.728 32 K HN 0.312 nan 8.250 nan 0.000 0.452 33 D N 1.093 121.444 120.400 -0.081 0.000 2.277 33 D HA 0.157 4.796 4.640 -0.002 0.000 0.250 33 D C 0.054 176.298 176.300 -0.093 0.000 1.032 33 D CA -0.314 53.636 54.000 -0.082 0.000 0.947 33 D CB 1.179 41.955 40.800 -0.041 0.000 1.159 33 D HN -0.147 nan 8.370 nan 0.000 0.460 34 K N 0.104 120.412 120.400 -0.154 0.000 2.168 34 K HA 0.328 4.647 4.320 -0.002 0.000 0.258 34 K C 0.409 176.973 176.600 -0.060 0.000 1.010 34 K CA -0.648 55.537 56.287 -0.170 0.000 0.929 34 K CB 1.431 33.660 32.500 -0.450 0.000 0.998 34 K HN 0.101 nan 8.250 nan 0.000 0.479 35 V N -0.240 119.685 119.914 0.019 0.000 3.134 35 V HA 0.285 4.404 4.120 -0.002 0.000 0.222 35 V C -0.359 175.851 176.094 0.193 0.000 1.247 35 V CA 0.524 62.793 62.300 -0.051 0.000 1.281 35 V CB 0.925 32.577 31.823 -0.285 0.000 1.169 35 V HN 0.857 nan 8.190 nan 0.000 0.512 36 A N 0.544 123.529 122.820 0.275 0.000 2.574 36 A HA 0.769 5.088 4.320 -0.002 0.000 0.297 36 A C -1.099 176.755 177.584 0.450 0.000 1.062 36 A CA -0.346 51.912 52.037 0.368 0.000 0.686 36 A CB 1.773 20.992 19.000 0.365 0.000 1.285 36 A HN 0.381 nan 8.150 nan 0.000 0.403 37 E N 0.776 121.254 120.200 0.463 0.000 2.429 37 E HA 0.665 5.014 4.350 -0.002 0.000 0.276 37 E C -2.183 174.652 176.600 0.392 0.000 0.953 37 E CA -0.823 55.801 56.400 0.374 0.000 0.787 37 E CB 1.799 31.678 29.700 0.299 0.000 1.307 37 E HN 0.667 nan 8.360 nan 0.000 0.458 38 L N 2.295 123.665 121.223 0.245 0.000 2.388 38 L HA 0.363 4.702 4.340 -0.002 0.000 0.267 38 L C -1.259 175.681 176.870 0.117 0.000 0.995 38 L CA -0.249 54.698 54.840 0.178 0.000 0.864 38 L CB 1.133 43.245 42.059 0.090 0.000 1.216 38 L HN 0.727 nan 8.230 nan 0.000 0.430 39 E N 3.945 124.216 120.200 0.118 0.000 2.155 39 E HA 0.342 4.691 4.350 -0.002 0.000 0.264 39 E C 0.060 176.699 176.600 0.064 0.000 0.886 39 E CA -0.386 56.063 56.400 0.082 0.000 0.752 39 E CB 0.557 30.309 29.700 0.086 0.000 1.133 39 E HN 0.687 nan 8.360 nan 0.000 0.414 40 N N 2.881 121.609 118.700 0.046 0.000 2.650 40 N HA -0.270 4.469 4.740 -0.002 0.000 0.249 40 N C -1.090 174.443 175.510 0.038 0.000 1.155 40 N CA 0.987 54.058 53.050 0.035 0.000 0.747 40 N CB -0.532 37.974 38.487 0.032 0.000 1.132 40 N HN 0.598 nan 8.380 nan 0.000 0.564 41 S N -0.448 115.280 115.700 0.047 0.000 3.974 41 S HA -0.151 4.318 4.470 -0.002 0.000 0.641 41 S C -0.822 173.819 174.600 0.068 0.000 0.627 41 S CA 0.754 58.983 58.200 0.048 0.000 1.384 41 S CB -0.597 62.622 63.200 0.032 0.000 0.778 41 S HN 0.548 nan 8.310 nan 0.000 0.856 42 E N 2.260 122.522 120.200 0.104 0.000 2.721 42 E HA 0.150 4.499 4.350 -0.002 0.000 0.392 42 E C -0.250 176.466 176.600 0.193 0.000 1.068 42 E CA -0.436 56.035 56.400 0.118 0.000 0.744 42 E CB 0.425 30.172 29.700 0.078 0.000 1.593 42 E HN 0.543 nan 8.360 nan 0.000 0.382 43 F N 2.350 122.310 119.950 0.017 0.000 2.626 43 F HA 0.101 4.628 4.527 -0.001 0.000 0.354 43 F C 0.370 176.163 175.800 -0.011 0.000 1.168 43 F CA 0.486 58.496 58.000 0.017 0.000 1.368 43 F CB 0.495 39.503 39.000 0.014 0.000 1.092 43 F HN 0.330 nan 8.300 nan 0.000 0.612 44 R N 3.554 123.850 120.500 -0.340 0.000 2.879 44 R HA 0.371 4.710 4.340 -0.002 0.000 0.291 44 R C -1.619 174.307 176.300 -0.624 0.000 1.246 44 R CA -0.550 55.246 56.100 -0.507 0.000 1.083 44 R CB 1.290 31.424 30.300 -0.276 0.000 1.274 44 R HN 0.709 nan 8.270 nan 0.000 0.393 45 A N 3.980 126.369 122.820 -0.718 0.000 2.306 45 A HA 0.764 5.083 4.320 -0.002 0.000 0.314 45 A C -0.927 176.426 177.584 -0.386 0.000 1.164 45 A CA -0.218 51.591 52.037 -0.380 0.000 0.822 45 A CB 0.447 19.270 19.000 -0.296 0.000 1.130 45 A HN 0.471 nan 8.150 nan 0.000 0.496 46 F N 1.000 120.969 119.950 0.031 0.000 2.507 46 F HA 0.515 5.041 4.527 -0.001 0.000 0.327 46 F C 1.364 177.246 175.800 0.137 0.000 1.068 46 F CA 0.591 58.632 58.000 0.068 0.000 0.965 46 F CB 1.632 40.673 39.000 0.069 0.000 1.192 46 F HN 0.886 nan 8.300 nan 0.000 0.476 47 S N 0.065 115.920 115.700 0.258 0.000 3.665 47 S HA -0.409 4.061 4.470 -0.002 0.000 0.601 47 S C 1.673 176.325 174.600 0.086 0.000 2.488 47 S CA 1.085 59.379 58.200 0.157 0.000 4.101 47 S CB -1.812 61.495 63.200 0.179 0.000 0.503 47 S HN 0.963 nan 8.310 nan 0.000 0.989 48 S N 1.192 116.894 115.700 0.004 0.000 2.389 48 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 48 S C 1.331 175.814 174.600 -0.196 0.000 1.052 48 S CA 2.360 60.462 58.200 -0.163 0.000 1.053 48 S CB -0.865 62.129 63.200 -0.344 0.000 0.886 48 S HN 0.519 nan 8.310 nan 0.000 0.456 49 F N 1.908 121.885 119.950 0.044 0.000 2.773 49 F HA 0.234 4.760 4.527 -0.002 0.000 0.299 49 F C 1.270 177.062 175.800 -0.014 0.000 1.204 49 F CA 0.294 58.314 58.000 0.033 0.000 1.454 49 F CB -0.298 38.746 39.000 0.072 0.000 1.117 49 F HN 0.015 nan 8.300 nan 0.000 0.590 50 K N 1.074 121.516 120.400 0.070 0.000 2.368 50 K HA 0.030 4.349 4.320 -0.002 0.000 0.282 50 K C 0.574 177.159 176.600 -0.025 0.000 1.035 50 K CA 0.384 56.660 56.287 -0.019 0.000 0.973 50 K CB 0.228 32.695 32.500 -0.054 0.000 0.957 50 K HN 0.283 nan 8.250 nan 0.000 0.474 51 N N 0.819 119.493 118.700 -0.043 0.000 2.946 51 N HA -0.270 4.469 4.740 -0.002 0.000 0.223 51 N C 0.702 176.185 175.510 -0.046 0.000 0.850 51 N CA 1.322 54.342 53.050 -0.050 0.000 1.057 51 N CB -0.657 37.792 38.487 -0.062 0.000 1.020 51 N HN 0.540 nan 8.380 nan 0.000 0.616 52 R N 0.787 121.302 120.500 0.024 0.000 2.313 52 R HA 0.158 4.497 4.340 -0.002 0.000 0.199 52 R C 0.184 176.635 176.300 0.252 0.000 0.958 52 R CA 0.940 57.096 56.100 0.094 0.000 1.047 52 R CB 0.316 30.667 30.300 0.084 0.000 0.955 52 R HN 0.300 nan 8.270 nan 0.000 0.481 53 V N -3.756 116.298 119.914 0.234 0.000 3.182 53 V HA 0.538 4.657 4.120 -0.002 0.000 0.308 53 V C -1.788 174.550 176.094 0.407 0.000 1.240 53 V CA -1.200 61.303 62.300 0.338 0.000 1.063 53 V CB 1.942 33.887 31.823 0.203 0.000 1.076 53 V HN 0.036 nan 8.190 nan 0.000 0.446 54 Y N 1.954 122.398 120.300 0.240 0.000 2.396 54 Y HA 0.800 5.349 4.550 -0.002 0.000 0.332 54 Y C -1.762 174.131 175.900 -0.012 0.000 1.034 54 Y CA -1.213 56.989 58.100 0.169 0.000 1.057 54 Y CB 1.993 40.568 38.460 0.192 0.000 1.220 54 Y HN 0.937 nan 8.280 nan 0.000 0.440 55 L N 6.346 127.071 121.223 -0.830 0.000 2.287 55 L HA 0.422 4.761 4.340 -0.002 0.000 0.287 55 L C -0.777 175.452 176.870 -1.068 0.000 1.022 55 L CA -0.374 53.962 54.840 -0.840 0.000 0.814 55 L CB 0.977 42.634 42.059 -0.670 0.000 1.217 55 L HN 0.761 nan 8.230 nan 0.000 0.420 56 D N 2.322 122.279 120.400 -0.738 0.000 2.363 56 D HA 0.002 4.641 4.640 -0.002 0.000 0.263 56 D C 1.024 177.181 176.300 -0.240 0.000 1.258 56 D CA 0.350 54.095 54.000 -0.426 0.000 0.907 56 D CB 0.969 41.671 40.800 -0.163 0.000 1.107 56 D HN 0.667 nan 8.370 nan 0.000 0.495 57 T N 1.105 115.536 114.554 -0.204 0.000 3.541 57 T HA -0.014 4.335 4.350 -0.002 0.000 0.255 57 T C 0.845 175.514 174.700 -0.051 0.000 1.158 57 T CA 0.564 62.589 62.100 -0.126 0.000 1.000 57 T CB -0.133 68.676 68.868 -0.099 0.000 1.008 57 T HN 0.498 nan 8.240 nan 0.000 0.568 58 K N -0.416 119.966 120.400 -0.030 0.000 2.757 58 K HA 0.244 4.564 4.320 -0.002 0.000 0.201 58 K C 1.436 178.047 176.600 0.019 0.000 1.495 58 K CA -0.226 56.063 56.287 0.003 0.000 1.090 58 K CB 0.089 32.600 32.500 0.019 0.000 1.796 58 K HN 0.112 nan 8.250 nan 0.000 0.523 59 S N 0.994 116.713 115.700 0.031 0.000 2.573 59 S HA 0.210 4.679 4.470 -0.002 0.000 0.244 59 S C 0.746 175.398 174.600 0.087 0.000 0.984 59 S CA 0.339 58.577 58.200 0.064 0.000 1.001 59 S CB 0.006 63.258 63.200 0.087 0.000 0.788 59 S HN 0.594 nan 8.310 nan 0.000 0.456 60 G N 1.657 110.494 108.800 0.063 0.000 2.468 60 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.311 60 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.311 60 G C 0.200 175.265 174.900 0.275 0.000 0.942 60 G CA 0.662 45.839 45.100 0.129 0.000 0.893 60 G HN 0.519 nan 8.290 nan 0.000 0.513 61 S N -1.137 114.635 115.700 0.120 0.000 2.584 61 S HA 0.621 5.090 4.470 -0.002 0.000 0.273 61 S C 0.087 174.573 174.600 -0.190 0.000 1.311 61 S CA -0.480 57.753 58.200 0.054 0.000 1.034 61 S CB 1.564 64.739 63.200 -0.042 0.000 0.939 61 S HN 0.719 nan 8.310 nan 0.000 0.513 62 L N 2.812 123.728 121.223 -0.511 0.000 2.334 62 L HA 0.694 5.033 4.340 -0.002 0.000 0.273 62 L C -0.708 175.713 176.870 -0.748 0.000 1.013 62 L CA 0.152 54.493 54.840 -0.832 0.000 0.816 62 L CB 2.092 43.129 42.059 -1.704 0.000 1.278 62 L HN 0.574 nan 8.230 nan 0.000 0.431 63 T N 5.742 119.976 114.554 -0.533 0.000 2.890 63 T HA 0.579 4.928 4.350 -0.002 0.000 0.295 63 T C -0.379 174.104 174.700 -0.362 0.000 0.993 63 T CA -0.184 61.628 62.100 -0.480 0.000 0.979 63 T CB 0.654 69.378 68.868 -0.241 0.000 0.967 63 T HN 0.435 nan 8.240 nan 0.000 0.441 64 I N 2.881 123.146 120.570 -0.508 0.000 2.437 64 I HA 0.523 4.692 4.170 -0.002 0.000 0.298 64 I C -0.839 175.122 176.117 -0.260 0.000 0.984 64 I CA -1.048 60.115 61.300 -0.228 0.000 1.214 64 I CB 1.202 39.054 38.000 -0.247 0.000 1.365 64 I HN 0.528 nan 8.210 nan 0.000 0.469 65 Y N 2.209 122.472 120.300 -0.062 0.000 2.509 65 Y HA 0.291 4.840 4.550 -0.001 0.000 0.341 65 Y C 0.407 176.288 175.900 -0.032 0.000 1.038 65 Y CA -1.321 56.753 58.100 -0.044 0.000 1.089 65 Y CB 1.110 39.557 38.460 -0.021 0.000 1.241 65 Y HN 0.663 nan 8.280 nan 0.000 0.468 66 N N 1.176 119.960 118.700 0.141 0.000 2.573 66 N HA -0.190 4.549 4.740 -0.002 0.000 0.280 66 N C -1.548 173.968 175.510 0.010 0.000 1.187 66 N CA 0.058 53.163 53.050 0.091 0.000 0.717 66 N CB -0.556 37.991 38.487 0.100 0.000 0.899 66 N HN 0.598 nan 8.380 nan 0.000 0.546 67 L N 0.796 122.003 121.223 -0.027 0.000 2.461 67 L HA 0.152 4.491 4.340 -0.002 0.000 0.272 67 L C 1.735 178.519 176.870 -0.144 0.000 1.197 67 L CA 0.847 55.646 54.840 -0.068 0.000 0.836 67 L CB 0.557 42.583 42.059 -0.055 0.000 1.105 67 L HN 0.674 nan 8.230 nan 0.000 0.477 68 T N -3.494 110.985 114.554 -0.125 0.000 3.231 68 T HA 0.132 4.481 4.350 -0.002 0.000 0.292 68 T C 0.921 175.551 174.700 -0.116 0.000 1.001 68 T CA 0.224 62.228 62.100 -0.160 0.000 0.920 68 T CB 0.693 69.487 68.868 -0.124 0.000 1.140 68 T HN 0.679 nan 8.240 nan 0.000 0.525 69 S N 0.504 116.159 115.700 -0.074 0.000 2.156 69 S HA -0.277 4.192 4.470 -0.002 0.000 0.234 69 S C 1.279 175.882 174.600 0.006 0.000 1.141 69 S CA 1.776 59.963 58.200 -0.022 0.000 1.592 69 S CB -1.881 61.297 63.200 -0.038 0.000 2.054 69 S HN 0.923 nan 8.310 nan 0.000 0.586 70 S N -0.060 115.631 115.700 -0.014 0.000 2.603 70 S HA 0.131 4.600 4.470 -0.002 0.000 0.220 70 S C 0.745 175.363 174.600 0.029 0.000 0.967 70 S CA 1.134 59.331 58.200 -0.004 0.000 0.920 70 S CB -0.101 63.080 63.200 -0.031 0.000 0.773 70 S HN 0.563 nan 8.310 nan 0.000 0.529 71 D N 1.308 121.746 120.400 0.064 0.000 2.367 71 D HA 0.103 4.742 4.640 -0.002 0.000 0.207 71 D C 0.482 176.921 176.300 0.232 0.000 1.034 71 D CA 0.097 54.213 54.000 0.193 0.000 0.861 71 D CB 0.031 40.942 40.800 0.185 0.000 0.943 71 D HN 0.508 nan 8.370 nan 0.000 0.515 72 E N 1.521 121.794 120.200 0.122 0.000 2.168 72 E HA 0.026 4.375 4.350 -0.002 0.000 0.254 72 E C -0.672 175.900 176.600 -0.046 0.000 1.228 72 E CA 0.370 56.822 56.400 0.086 0.000 0.956 72 E CB 0.099 29.862 29.700 0.105 0.000 1.031 72 E HN 0.041 nan 8.360 nan 0.000 0.441 73 D N 2.621 122.924 120.400 -0.161 0.000 3.057 73 D HA 0.172 4.811 4.640 -0.002 0.000 0.328 73 D C -1.391 174.328 176.300 -0.969 0.000 1.317 73 D CA -0.517 53.170 54.000 -0.521 0.000 0.973 73 D CB 1.046 41.589 40.800 -0.428 0.000 1.424 73 D HN 0.352 nan 8.370 nan 0.000 0.569 74 E N 0.378 120.039 120.200 -0.899 0.000 2.133 74 E HA 0.352 4.701 4.350 -0.002 0.000 0.274 74 E C -1.153 175.128 176.600 -0.531 0.000 0.930 74 E CA -0.412 55.551 56.400 -0.728 0.000 0.770 74 E CB 0.636 30.046 29.700 -0.485 0.000 1.104 74 E HN 0.276 nan 8.360 nan 0.000 0.403 75 Y N 2.187 122.392 120.300 -0.158 0.000 2.446 75 Y HA 0.375 4.923 4.550 -0.002 0.000 0.338 75 Y C 0.117 176.066 175.900 0.082 0.000 1.055 75 Y CA -0.698 57.412 58.100 0.017 0.000 1.101 75 Y CB 1.898 40.411 38.460 0.089 0.000 1.221 75 Y HN 0.522 nan 8.280 nan 0.000 0.460 76 E N 3.105 123.459 120.200 0.256 0.000 2.352 76 E HA 0.581 4.930 4.350 -0.002 0.000 0.280 76 E C -1.735 174.848 176.600 -0.029 0.000 0.930 76 E CA -1.069 55.393 56.400 0.103 0.000 0.765 76 E CB 1.745 31.437 29.700 -0.013 0.000 1.219 76 E HN 0.638 nan 8.360 nan 0.000 0.434 77 M N 1.187 120.610 119.600 -0.294 0.000 2.644 77 M HA 0.636 5.115 4.480 -0.002 0.000 0.304 77 M C -1.395 174.661 176.300 -0.406 0.000 1.215 77 M CA -0.165 54.730 55.300 -0.674 0.000 0.871 77 M CB 2.273 33.850 32.600 -1.704 0.000 1.740 77 M HN 0.399 nan 8.290 nan 0.000 0.464 78 E N 0.322 120.304 120.200 -0.363 0.000 2.393 78 E HA 0.797 5.146 4.350 -0.002 0.000 0.273 78 E C -1.635 174.852 176.600 -0.188 0.000 0.918 78 E CA -1.154 55.116 56.400 -0.217 0.000 0.773 78 E CB 2.436 32.048 29.700 -0.146 0.000 1.275 78 E HN 0.795 nan 8.360 nan 0.000 0.451 79 S N 0.573 116.199 115.700 -0.124 0.000 2.556 79 S HA 0.280 4.749 4.470 -0.002 0.000 0.280 79 S C -2.496 172.068 174.600 -0.059 0.000 1.141 79 S CA -1.034 57.114 58.200 -0.087 0.000 0.883 79 S CB 1.179 64.326 63.200 -0.087 0.000 1.103 79 S HN 0.248 nan 8.310 nan 0.000 0.453 80 P HA 0.028 nan 4.420 nan 0.000 0.216 80 P C 0.220 177.504 177.300 -0.026 0.000 1.153 80 P CA 0.915 63.997 63.100 -0.030 0.000 0.848 80 P CB -0.058 31.629 31.700 -0.021 0.000 0.787 81 N N 0.528 119.215 118.700 -0.022 0.000 2.906 81 N HA 0.035 4.774 4.740 -0.002 0.000 0.282 81 N C 0.453 175.950 175.510 -0.020 0.000 1.293 81 N CA 0.080 53.120 53.050 -0.016 0.000 1.059 81 N CB -0.124 38.357 38.487 -0.010 0.000 1.388 81 N HN 0.253 nan 8.380 nan 0.000 0.533 82 I N 0.722 121.275 120.570 -0.028 0.000 3.432 82 I HA 0.125 4.294 4.170 -0.002 0.000 0.291 82 I C 0.251 176.352 176.117 -0.027 0.000 1.127 82 I CA 0.278 61.558 61.300 -0.034 0.000 0.962 82 I CB 1.259 39.232 38.000 -0.044 0.000 1.550 82 I HN 0.125 nan 8.210 nan 0.000 0.736 83 T N -0.397 114.138 114.554 -0.031 0.000 3.974 83 T HA 0.183 4.533 4.350 -0.002 0.000 0.208 83 T C -0.845 173.834 174.700 -0.036 0.000 0.777 83 T CA -0.662 61.422 62.100 -0.027 0.000 1.503 83 T CB -0.569 68.287 68.868 -0.019 0.000 0.853 83 T HN 0.722 nan 8.240 nan 0.000 0.600 84 D N 1.345 121.720 120.400 -0.042 0.000 7.113 84 D HA -0.150 4.489 4.640 -0.002 0.000 0.262 84 D C 0.456 176.717 176.300 -0.065 0.000 1.896 84 D CA 1.296 55.265 54.000 -0.050 0.000 1.782 84 D CB -0.030 40.743 40.800 -0.044 0.000 0.821 84 D HN 0.767 nan 8.370 nan 0.000 0.507 85 S N 1.344 116.998 115.700 -0.078 0.000 2.522 85 S HA -0.112 4.357 4.470 -0.002 0.000 0.293 85 S C 0.507 175.037 174.600 -0.117 0.000 1.289 85 S CA 0.624 58.763 58.200 -0.101 0.000 1.028 85 S CB 0.188 63.329 63.200 -0.098 0.000 0.756 85 S HN 0.397 nan 8.310 nan 0.000 0.480 86 M N 3.097 122.612 119.600 -0.142 0.000 2.190 86 M HA 0.399 4.878 4.480 -0.002 0.000 0.312 86 M C -1.162 175.010 176.300 -0.213 0.000 0.990 86 M CA -0.111 55.066 55.300 -0.205 0.000 0.927 86 M CB 1.246 33.775 32.600 -0.118 0.000 1.571 86 M HN 0.432 nan 8.290 nan 0.000 0.427 87 K N 4.733 124.947 120.400 -0.309 0.000 2.449 87 K HA 0.438 4.757 4.320 -0.002 0.000 0.257 87 K C -1.647 174.795 176.600 -0.263 0.000 0.989 87 K CA -0.286 55.896 56.287 -0.175 0.000 0.916 87 K CB 1.223 33.665 32.500 -0.097 0.000 1.136 87 K HN 0.475 nan 8.250 nan 0.000 0.439 88 F N 2.000 121.899 119.950 -0.085 0.000 2.397 88 F HA 0.416 4.942 4.527 -0.001 0.000 0.331 88 F C 0.052 175.805 175.800 -0.078 0.000 1.090 88 F CA -0.875 57.011 58.000 -0.190 0.000 1.065 88 F CB 0.858 39.440 39.000 -0.697 0.000 1.184 88 F HN 0.354 nan 8.300 nan 0.000 0.499 89 F N 4.074 124.046 119.950 0.037 0.000 2.445 89 F HA 0.512 5.039 4.527 -0.001 0.000 0.348 89 F C -1.122 174.648 175.800 -0.051 0.000 1.125 89 F CA -1.204 56.783 58.000 -0.020 0.000 0.983 89 F CB 0.843 39.784 39.000 -0.099 0.000 1.198 89 F HN 0.305 nan 8.300 nan 0.000 0.436 90 L N 7.070 128.412 121.223 0.198 0.000 2.305 90 L HA 0.323 4.662 4.340 -0.002 0.000 0.281 90 L C -1.651 175.281 176.870 0.103 0.000 1.085 90 L CA -0.137 54.841 54.840 0.230 0.000 0.813 90 L CB 0.359 42.592 42.059 0.290 0.000 1.157 90 L HN 0.500 nan 8.230 nan 0.000 0.436 91 Y N 4.620 125.011 120.300 0.152 0.000 2.712 91 Y HA 0.316 4.865 4.550 -0.001 0.000 0.328 91 Y C -0.017 175.955 175.900 0.120 0.000 0.995 91 Y CA -0.726 57.423 58.100 0.080 0.000 1.283 91 Y CB 1.177 39.456 38.460 -0.302 0.000 1.092 91 Y HN 0.267 nan 8.280 nan 0.000 0.519 92 V N 4.228 124.287 119.914 0.243 0.000 2.500 92 V HA -0.039 4.080 4.120 -0.002 0.000 0.267 92 V C 1.296 177.509 176.094 0.197 0.000 0.977 92 V CA 0.416 62.820 62.300 0.173 0.000 1.151 92 V CB -0.984 30.900 31.823 0.102 0.000 1.013 92 V HN 0.892 nan 8.190 nan 0.000 0.467 93 G N 4.398 113.332 108.800 0.223 0.000 2.794 93 G HA2 0.133 4.092 3.960 -0.002 0.000 0.249 93 G HA3 0.133 4.092 3.960 -0.002 0.000 0.249 93 G C 0.732 175.708 174.900 0.126 0.000 1.236 93 G CA -0.387 44.837 45.100 0.207 0.000 0.880 93 G HN 0.638 nan 8.290 nan 0.000 0.586 94 E N 0.153 120.416 120.200 0.105 0.000 2.223 94 E HA -0.035 4.314 4.350 -0.002 0.000 0.267 94 E C 2.176 178.822 176.600 0.075 0.000 0.857 94 E CA 0.913 57.360 56.400 0.079 0.000 1.467 94 E CB -1.262 28.478 29.700 0.067 0.000 0.965 94 E HN 0.563 nan 8.360 nan 0.000 0.591 95 S N 0.000 115.749 115.700 0.081 0.000 2.498 95 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 95 S CA 0.000 58.263 58.200 0.105 0.000 1.107 95 S CB 0.000 63.253 63.200 0.088 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517