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 1tii_1_F DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.912 174.900 0.021 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 A N 0.136 122.983 122.820 0.045 0.000 2.577 2 A HA 0.511 4.831 4.320 0.000 0.000 0.233 2 A C 1.345 178.999 177.584 0.117 0.000 1.076 2 A CA 0.949 53.036 52.037 0.084 0.000 0.767 2 A CB -0.313 18.840 19.000 0.255 0.000 1.017 2 A HN 2.308 nan 8.150 nan 0.000 0.511 3 S N 0.334 116.129 115.700 0.159 0.000 2.593 3 S HA 0.211 4.681 4.470 0.000 0.000 0.269 3 S C 0.871 175.594 174.600 0.206 0.000 1.334 3 S CA 0.324 58.629 58.200 0.175 0.000 1.015 3 S CB 1.043 64.370 63.200 0.212 0.000 0.912 3 S HN 0.790 nan 8.310 nan 0.000 0.541 4 Q N 0.737 120.636 119.800 0.164 0.000 2.061 4 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 4 Q C 1.617 177.710 176.000 0.156 0.000 0.984 4 Q CA 2.091 57.973 55.803 0.132 0.000 0.846 4 Q CB -0.754 28.050 28.738 0.110 0.000 0.902 4 Q HN 0.852 nan 8.270 nan 0.000 0.421 5 F N -0.291 119.704 119.950 0.075 0.000 2.065 5 F HA -0.256 4.271 4.527 0.000 0.000 0.298 5 F C 1.865 177.728 175.800 0.105 0.000 1.112 5 F CA 1.885 59.931 58.000 0.076 0.000 1.212 5 F CB -0.646 38.401 39.000 0.080 0.000 0.975 5 F HN 0.259 nan 8.300 nan 0.000 0.476 6 F N 1.243 121.243 119.950 0.083 0.000 2.134 6 F HA -0.138 4.389 4.527 0.000 0.000 0.299 6 F C 2.277 178.025 175.800 -0.087 0.000 1.097 6 F CA 1.859 59.841 58.000 -0.029 0.000 1.264 6 F CB -0.563 38.481 39.000 0.073 0.000 1.001 6 F HN -0.115 nan 8.300 nan 0.000 0.479 7 K N -0.003 120.412 120.400 0.026 0.000 2.002 7 K HA -0.188 4.132 4.320 0.000 0.000 0.209 7 K C 1.739 178.246 176.600 -0.154 0.000 1.048 7 K CA 1.773 58.025 56.287 -0.057 0.000 0.930 7 K CB -0.478 32.043 32.500 0.035 0.000 0.714 7 K HN 0.226 nan 8.250 nan 0.000 0.438 8 D N 0.676 120.992 120.400 -0.140 0.000 2.182 8 D HA -0.135 4.506 4.640 0.000 0.000 0.201 8 D C 1.564 177.724 176.300 -0.234 0.000 0.986 8 D CA 0.948 54.856 54.000 -0.154 0.000 0.847 8 D CB -0.316 40.413 40.800 -0.119 0.000 0.942 8 D HN 0.173 nan 8.370 nan 0.000 0.467 9 N N 0.149 118.624 118.700 -0.376 0.000 2.171 9 N HA -0.104 4.636 4.740 0.000 0.000 0.184 9 N C 1.890 177.207 175.510 -0.321 0.000 1.021 9 N CA 0.416 53.225 53.050 -0.402 0.000 0.854 9 N CB -0.737 37.408 38.487 -0.571 0.000 0.994 9 N HN 0.215 nan 8.380 nan 0.000 0.426 10 c N 1.176 119.541 118.600 -0.390 0.000 2.450 10 c HA 0.074 4.644 4.570 0.000 0.000 0.279 10 c C 2.363 176.364 174.090 -0.149 0.000 1.335 10 c CA 0.307 56.462 56.329 -0.290 0.000 1.749 10 c CB -1.262 41.017 42.510 -0.384 0.000 1.963 10 c HN 0.335 nan 8.230 nan 0.000 0.501 11 N N 1.384 119.999 118.700 -0.141 0.000 2.061 11 N HA -0.170 4.570 4.740 0.000 0.000 0.193 11 N C 1.711 177.184 175.510 -0.061 0.000 1.030 11 N CA 1.631 54.631 53.050 -0.082 0.000 0.856 11 N CB -0.664 37.778 38.487 -0.075 0.000 1.023 11 N HN 0.741 nan 8.380 nan 0.000 0.424 12 R N 0.619 121.073 120.500 -0.077 0.000 2.366 12 R HA 0.006 4.346 4.340 0.000 0.000 0.201 12 R C 0.065 176.346 176.300 -0.032 0.000 1.057 12 R CA 0.588 56.654 56.100 -0.056 0.000 1.086 12 R CB -0.634 29.624 30.300 -0.071 0.000 0.914 12 R HN 0.238 nan 8.270 nan 0.000 0.476 13 T N -5.409 109.136 114.554 -0.015 0.000 2.804 13 T HA 0.254 4.605 4.350 0.000 0.000 0.290 13 T C 0.757 175.495 174.700 0.063 0.000 1.099 13 T CA -0.624 61.500 62.100 0.040 0.000 1.011 13 T CB 1.807 70.729 68.868 0.088 0.000 1.291 13 T HN -0.067 nan 8.240 nan 0.000 0.523 14 T N 1.210 115.841 114.554 0.128 0.000 2.857 14 T HA 0.278 4.628 4.350 0.000 0.000 0.266 14 T C 1.349 176.079 174.700 0.050 0.000 1.048 14 T CA 0.943 63.105 62.100 0.103 0.000 1.139 14 T CB -0.816 68.152 68.868 0.167 0.000 0.874 14 T HN 1.016 nan 8.240 nan 0.000 0.455 15 A N 1.581 124.445 122.820 0.073 0.000 2.536 15 A HA 0.336 4.656 4.320 0.000 0.000 0.234 15 A C 0.423 177.994 177.584 -0.023 0.000 1.076 15 A CA -0.032 51.980 52.037 -0.043 0.000 0.769 15 A CB 0.086 19.093 19.000 0.012 0.000 1.020 15 A HN 0.325 nan 8.150 nan 0.000 0.508 16 S N 0.425 116.108 115.700 -0.029 0.000 2.437 16 S HA 0.433 4.903 4.470 0.000 0.000 0.305 16 S C -0.299 174.319 174.600 0.030 0.000 1.109 16 S CA -0.548 57.654 58.200 0.004 0.000 1.099 16 S CB 1.064 64.273 63.200 0.015 0.000 1.004 16 S HN 0.735 nan 8.310 nan 0.000 0.475 17 L N 4.938 126.176 121.223 0.025 0.000 2.453 17 L HA 0.385 4.725 4.340 0.000 0.000 0.272 17 L C -0.897 176.025 176.870 0.086 0.000 1.182 17 L CA 0.531 55.404 54.840 0.056 0.000 0.858 17 L CB 0.385 42.469 42.059 0.040 0.000 1.120 17 L HN 0.446 nan 8.230 nan 0.000 0.474 18 V N 5.429 125.407 119.914 0.107 0.000 2.419 18 V HA 0.406 4.526 4.120 0.000 0.000 0.287 18 V C -0.093 176.030 176.094 0.049 0.000 1.017 18 V CA -0.746 61.605 62.300 0.085 0.000 0.844 18 V CB 0.997 32.875 31.823 0.092 0.000 1.011 18 V HN 0.817 nan 8.190 nan 0.000 0.429 19 E N 2.454 122.684 120.200 0.050 0.000 2.283 19 E HA 0.516 4.866 4.350 0.000 0.000 0.267 19 E C 1.138 177.734 176.600 -0.006 0.000 1.045 19 E CA -0.078 56.338 56.400 0.026 0.000 0.884 19 E CB 1.293 31.019 29.700 0.042 0.000 1.106 19 E HN 0.980 nan 8.360 nan 0.000 0.408 20 G N 0.858 109.641 108.800 -0.028 0.000 2.361 20 G HA2 -0.273 3.687 3.960 0.000 0.000 0.294 20 G HA3 -0.273 3.687 3.960 0.000 0.000 0.294 20 G C 0.278 175.151 174.900 -0.044 0.000 1.004 20 G CA 0.323 45.401 45.100 -0.035 0.000 0.870 20 G HN 0.244 nan 8.290 nan 0.000 0.510 21 V N -0.392 119.472 119.914 -0.083 0.000 2.881 21 V HA 0.455 4.575 4.120 0.000 0.000 0.303 21 V C 0.605 176.647 176.094 -0.088 0.000 1.070 21 V CA 0.379 62.620 62.300 -0.099 0.000 1.074 21 V CB 1.771 33.448 31.823 -0.242 0.000 1.012 21 V HN 0.617 nan 8.190 nan 0.000 0.482 22 E N 3.905 124.076 120.200 -0.047 0.000 2.182 22 E HA 0.496 4.846 4.350 0.000 0.000 0.258 22 E C -1.290 175.303 176.600 -0.010 0.000 0.879 22 E CA -0.591 55.791 56.400 -0.030 0.000 0.754 22 E CB 1.077 30.773 29.700 -0.007 0.000 1.162 22 E HN 0.618 nan 8.360 nan 0.000 0.419 23 L N 4.214 125.423 121.223 -0.024 0.000 2.305 23 L HA 0.339 4.679 4.340 0.000 0.000 0.281 23 L C 1.074 177.965 176.870 0.036 0.000 1.085 23 L CA -0.119 54.731 54.840 0.017 0.000 0.813 23 L CB 1.283 43.343 42.059 0.000 0.000 1.157 23 L HN 0.852 nan 8.230 nan 0.000 0.436 24 T N -1.779 112.817 114.554 0.070 0.000 3.004 24 T HA 0.273 4.623 4.350 0.000 0.000 0.266 24 T C 0.421 175.172 174.700 0.084 0.000 0.986 24 T CA -0.238 61.900 62.100 0.063 0.000 0.902 24 T CB 0.376 69.278 68.868 0.056 0.000 1.118 24 T HN 0.440 nan 8.240 nan 0.000 0.522 25 K N 0.286 120.759 120.400 0.122 0.000 2.469 25 K HA 0.583 4.903 4.320 0.000 0.000 0.254 25 K C -2.365 174.375 176.600 0.234 0.000 0.939 25 K CA -0.884 55.491 56.287 0.146 0.000 0.812 25 K CB 2.519 35.088 32.500 0.115 0.000 1.301 25 K HN 0.120 nan 8.250 nan 0.000 0.433 26 Y N 2.796 123.136 120.300 0.066 0.000 2.361 26 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 26 Y C -1.330 174.621 175.900 0.084 0.000 0.965 26 Y CA -0.985 57.158 58.100 0.073 0.000 1.091 26 Y CB 0.940 39.428 38.460 0.046 0.000 1.182 26 Y HN 0.444 nan 8.280 nan 0.000 0.450 27 I N 4.215 124.658 120.570 -0.211 0.000 2.509 27 I HA 0.419 4.589 4.170 0.000 0.000 0.293 27 I C -0.632 175.349 176.117 -0.226 0.000 1.020 27 I CA -0.885 60.349 61.300 -0.110 0.000 1.088 27 I CB 2.169 40.227 38.000 0.097 0.000 1.267 27 I HN 0.507 nan 8.210 nan 0.000 0.430 28 S N 4.331 119.957 115.700 -0.124 0.000 2.596 28 S HA 0.366 4.836 4.470 0.000 0.000 0.318 28 S C -1.326 173.269 174.600 -0.007 0.000 1.097 28 S CA -0.544 57.590 58.200 -0.111 0.000 1.080 28 S CB 0.716 63.857 63.200 -0.099 0.000 0.991 28 S HN 0.589 nan 8.310 nan 0.000 0.471 29 D N 3.969 124.389 120.400 0.034 0.000 2.492 29 D HA 0.367 5.007 4.640 0.000 0.000 0.248 29 D C 0.764 177.096 176.300 0.052 0.000 1.101 29 D CA -0.513 53.535 54.000 0.081 0.000 0.840 29 D CB 1.364 42.289 40.800 0.208 0.000 1.209 29 D HN 0.659 nan 8.370 nan 0.000 0.524 30 I N 0.024 120.615 120.570 0.035 0.000 4.082 30 I HA 0.319 4.489 4.170 0.000 0.000 0.337 30 I C 0.246 176.381 176.117 0.028 0.000 1.352 30 I CA -0.572 60.744 61.300 0.025 0.000 1.097 30 I CB 0.129 38.137 38.000 0.014 0.000 1.048 30 I HN -0.032 nan 8.210 nan 0.000 0.393 31 N N 3.344 122.064 118.700 0.033 0.000 2.412 31 N HA -0.019 4.721 4.740 0.000 0.000 0.254 31 N C 0.691 176.218 175.510 0.029 0.000 1.232 31 N CA 0.265 53.330 53.050 0.026 0.000 0.880 31 N CB 0.439 38.939 38.487 0.022 0.000 1.076 31 N HN 0.313 nan 8.380 nan 0.000 0.458 32 N N 2.704 121.417 118.700 0.021 0.000 2.064 32 N HA -0.258 4.482 4.740 0.000 0.000 0.200 32 N C 1.320 176.845 175.510 0.026 0.000 1.028 32 N CA 1.541 54.604 53.050 0.021 0.000 0.880 32 N CB -0.443 38.053 38.487 0.014 0.000 1.062 32 N HN 0.678 nan 8.380 nan 0.000 0.454 33 N N 0.362 119.075 118.700 0.021 0.000 2.025 33 N HA -0.129 4.611 4.740 0.000 0.000 0.194 33 N C 1.047 176.579 175.510 0.037 0.000 1.044 33 N CA 2.163 55.225 53.050 0.020 0.000 0.851 33 N CB -1.192 37.298 38.487 0.006 0.000 1.036 33 N HN 0.324 nan 8.380 nan 0.000 0.422 34 T N -2.224 112.359 114.554 0.048 0.000 3.251 34 T HA 0.123 4.473 4.350 0.000 0.000 0.259 34 T C -0.189 174.621 174.700 0.183 0.000 0.998 34 T CA -0.603 61.556 62.100 0.099 0.000 0.905 34 T CB -0.439 68.453 68.868 0.039 0.000 1.067 34 T HN 0.022 nan 8.240 nan 0.000 0.569 35 D N 1.869 122.336 120.400 0.111 0.000 2.455 35 D HA 0.421 5.061 4.640 0.000 0.000 0.265 35 D C 0.666 177.000 176.300 0.057 0.000 1.284 35 D CA 1.436 55.482 54.000 0.077 0.000 0.944 35 D CB -0.467 40.358 40.800 0.041 0.000 1.121 35 D HN 0.650 nan 8.370 nan 0.000 0.525 36 G N 2.393 111.179 108.800 -0.023 0.000 2.313 36 G HA2 0.332 4.292 3.960 0.000 0.000 0.296 36 G HA3 0.332 4.292 3.960 0.000 0.000 0.296 36 G C -1.525 173.028 174.900 -0.580 0.000 1.356 36 G CA -0.922 43.991 45.100 -0.312 0.000 0.833 36 G HN 0.209 nan 8.290 nan 0.000 0.552 37 M N 0.571 119.727 119.600 -0.740 0.000 2.227 37 M HA 0.590 5.071 4.480 0.000 0.000 0.335 37 M C -1.348 174.483 176.300 -0.781 0.000 1.053 37 M CA -0.714 54.224 55.300 -0.602 0.000 0.973 37 M CB 0.905 33.320 32.600 -0.309 0.000 1.623 37 M HN 0.563 nan 8.290 nan 0.000 0.434 38 Y N 0.836 121.069 120.300 -0.111 0.000 2.605 38 Y HA 0.803 5.353 4.550 0.000 0.000 0.343 38 Y C -0.273 175.640 175.900 0.022 0.000 1.036 38 Y CA -1.105 56.992 58.100 -0.005 0.000 1.065 38 Y CB 1.829 40.293 38.460 0.007 0.000 1.288 38 Y HN 0.420 nan 8.280 nan 0.000 0.481 39 V N 1.710 121.818 119.914 0.322 0.000 2.876 39 V HA 0.825 4.945 4.120 0.000 0.000 0.312 39 V C -1.694 174.600 176.094 0.332 0.000 1.085 39 V CA -0.787 61.698 62.300 0.309 0.000 0.945 39 V CB 2.193 34.185 31.823 0.282 0.000 1.017 39 V HN 0.577 nan 8.190 nan 0.000 0.428 40 V N 5.195 125.270 119.914 0.268 0.000 2.531 40 V HA 0.557 4.677 4.120 0.000 0.000 0.301 40 V C 0.188 176.426 176.094 0.239 0.000 1.034 40 V CA -0.259 62.198 62.300 0.260 0.000 0.865 40 V CB 1.993 33.908 31.823 0.154 0.000 0.995 40 V HN 1.083 nan 8.190 nan 0.000 0.424 41 S N 2.771 118.672 115.700 0.334 0.000 2.624 41 S HA 0.197 4.667 4.470 0.000 0.000 0.263 41 S C 1.517 176.208 174.600 0.152 0.000 1.287 41 S CA 0.134 58.474 58.200 0.233 0.000 0.990 41 S CB 1.261 64.665 63.200 0.340 0.000 0.950 41 S HN 1.091 nan 8.310 nan 0.000 0.561 42 S N 0.231 115.993 115.700 0.102 0.000 2.399 42 S HA -0.155 4.315 4.470 0.000 0.000 0.231 42 S C 1.752 176.394 174.600 0.070 0.000 1.022 42 S CA 1.341 59.584 58.200 0.071 0.000 0.983 42 S CB -1.785 61.444 63.200 0.049 0.000 0.803 42 S HN 1.058 nan 8.310 nan 0.000 0.480 43 T N -2.304 112.304 114.554 0.090 0.000 3.160 43 T HA 0.437 4.787 4.350 0.000 0.000 0.257 43 T C 1.616 176.352 174.700 0.059 0.000 1.147 43 T CA 0.738 62.883 62.100 0.074 0.000 1.064 43 T CB -0.478 68.443 68.868 0.088 0.000 0.949 43 T HN 1.193 nan 8.240 nan 0.000 0.526 44 G N 0.402 109.245 108.800 0.071 0.000 2.175 44 G HA2 -0.090 3.870 3.960 0.000 0.000 0.244 44 G HA3 -0.090 3.870 3.960 0.000 0.000 0.244 44 G C 0.431 175.337 174.900 0.009 0.000 0.982 44 G CA -0.234 44.887 45.100 0.035 0.000 0.641 44 G HN 1.036 nan 8.290 nan 0.000 0.527 45 G N -0.665 108.160 108.800 0.043 0.000 2.491 45 G HA2 0.582 4.542 3.960 0.000 0.000 0.242 45 G HA3 0.582 4.542 3.960 0.000 0.000 0.242 45 G C -0.247 174.567 174.900 -0.144 0.000 1.266 45 G CA 0.478 45.488 45.100 -0.150 0.000 0.844 45 G HN 1.046 nan 8.290 nan 0.000 0.571 46 V N 2.480 122.090 119.914 -0.507 0.000 2.735 46 V HA 0.611 4.731 4.120 0.000 0.000 0.310 46 V C -0.648 175.217 176.094 -0.381 0.000 1.061 46 V CA -0.805 61.379 62.300 -0.194 0.000 0.913 46 V CB 1.942 33.683 31.823 -0.137 0.000 1.005 46 V HN 0.806 nan 8.190 nan 0.000 0.428 47 W N 2.480 123.827 121.300 0.079 0.000 2.975 47 W HA 0.648 5.308 4.660 0.000 0.000 0.342 47 W C -0.313 176.310 176.519 0.174 0.000 1.168 47 W CA -0.903 56.494 57.345 0.087 0.000 1.141 47 W CB 2.591 32.086 29.460 0.058 0.000 1.445 47 W HN 0.365 nan 8.180 nan 0.000 0.560 48 R N 1.459 122.180 120.500 0.368 0.000 2.562 48 R HA 0.569 4.909 4.340 0.000 0.000 0.298 48 R C -0.751 175.633 176.300 0.139 0.000 0.961 48 R CA -0.592 55.650 56.100 0.237 0.000 0.881 48 R CB 1.388 31.818 30.300 0.218 0.000 1.159 48 R HN 0.459 nan 8.270 nan 0.000 0.450 49 I N 2.525 123.116 120.570 0.035 0.000 2.396 49 I HA 0.159 4.329 4.170 0.000 0.000 0.292 49 I C 0.332 176.480 176.117 0.052 0.000 0.999 49 I CA -0.326 61.012 61.300 0.064 0.000 1.310 49 I CB 1.853 39.886 38.000 0.055 0.000 1.404 49 I HN 0.567 nan 8.210 nan 0.000 0.496 50 S N 6.038 121.808 115.700 0.117 0.000 2.572 50 S HA 0.275 4.745 4.470 0.000 0.000 0.279 50 S C 0.003 174.641 174.600 0.062 0.000 1.341 50 S CA -0.490 57.783 58.200 0.123 0.000 1.043 50 S CB 0.455 63.771 63.200 0.194 0.000 0.887 50 S HN 0.653 nan 8.310 nan 0.000 0.516 51 R N -0.100 120.426 120.500 0.043 0.000 2.807 51 R HA 0.856 5.196 4.340 0.000 0.000 0.276 51 R C -1.478 174.835 176.300 0.020 0.000 0.979 51 R CA -1.161 54.952 56.100 0.022 0.000 0.928 51 R CB 1.674 31.975 30.300 0.002 0.000 1.191 51 R HN 0.582 nan 8.270 nan 0.000 0.471 52 A N 1.794 124.623 122.820 0.014 0.000 2.488 52 A HA 0.342 4.662 4.320 0.000 0.000 0.295 52 A C -0.391 177.202 177.584 0.016 0.000 1.045 52 A CA -0.830 51.212 52.037 0.009 0.000 0.703 52 A CB 2.043 21.039 19.000 -0.007 0.000 1.271 52 A HN 0.805 nan 8.150 nan 0.000 0.400 53 K N 1.613 122.024 120.400 0.018 0.000 2.116 53 K HA -0.009 4.311 4.320 0.000 0.000 0.203 53 K C 0.550 177.174 176.600 0.041 0.000 1.052 53 K CA 1.685 57.988 56.287 0.027 0.000 0.952 53 K CB 0.002 32.516 32.500 0.023 0.000 0.729 53 K HN 0.899 nan 8.250 nan 0.000 0.446 54 D N -0.690 119.731 120.400 0.036 0.000 2.357 54 D HA -0.113 4.527 4.640 0.000 0.000 0.242 54 D C -0.303 176.043 176.300 0.077 0.000 1.153 54 D CA -0.355 53.679 54.000 0.056 0.000 0.918 54 D CB 0.476 41.295 40.800 0.032 0.000 1.181 54 D HN 0.090 nan 8.370 nan 0.000 0.435 55 Y N 0.832 121.130 120.300 -0.003 0.000 2.352 55 Y HA 0.264 4.814 4.550 0.000 0.000 0.326 55 Y C -1.552 174.345 175.900 -0.006 0.000 1.166 55 Y CA -1.884 56.214 58.100 -0.002 0.000 1.182 55 Y CB 1.591 40.050 38.460 -0.001 0.000 1.216 55 Y HN 0.198 nan 8.280 nan 0.000 0.474 56 P HA 0.104 nan 4.420 nan 0.000 0.262 56 P C -0.139 176.886 177.300 -0.459 0.000 1.304 56 P CA 0.467 62.795 63.100 -1.287 0.000 0.859 56 P CB 0.525 31.487 31.700 -1.230 0.000 1.310 57 D N 1.155 121.405 120.400 -0.251 0.000 2.269 57 D HA -0.110 4.530 4.640 0.000 0.000 0.208 57 D C 1.717 177.978 176.300 -0.065 0.000 0.963 57 D CA 0.800 54.723 54.000 -0.129 0.000 0.864 57 D CB -0.338 40.404 40.800 -0.096 0.000 0.936 57 D HN 0.283 nan 8.370 nan 0.000 0.505 58 N N 0.381 119.058 118.700 -0.038 0.000 2.289 58 N HA -0.122 4.618 4.740 0.000 0.000 0.184 58 N C 1.640 177.161 175.510 0.019 0.000 1.016 58 N CA 0.683 53.742 53.050 0.015 0.000 0.872 58 N CB -0.695 37.828 38.487 0.059 0.000 0.973 58 N HN 0.098 nan 8.380 nan 0.000 0.433 59 V N 0.691 120.602 119.914 -0.005 0.000 2.283 59 V HA -0.119 4.002 4.120 0.000 0.000 0.243 59 V C 2.384 178.477 176.094 -0.001 0.000 1.039 59 V CA 1.550 63.857 62.300 0.011 0.000 1.016 59 V CB -0.504 31.318 31.823 -0.000 0.000 0.650 59 V HN 0.131 nan 8.190 nan 0.000 0.449 60 M N 0.878 120.461 119.600 -0.028 0.000 2.080 60 M HA -0.159 4.322 4.480 0.000 0.000 0.260 60 M C 2.365 178.676 176.300 0.018 0.000 1.068 60 M CA 2.531 57.827 55.300 -0.006 0.000 1.109 60 M CB -1.160 31.429 32.600 -0.019 0.000 1.342 60 M HN 0.623 nan 8.290 nan 0.000 0.405 61 T N -2.394 112.170 114.554 0.017 0.000 2.915 61 T HA 0.032 4.382 4.350 0.000 0.000 0.269 61 T C 1.892 176.616 174.700 0.040 0.000 1.071 61 T CA 1.124 63.246 62.100 0.036 0.000 1.132 61 T CB -0.663 68.225 68.868 0.033 0.000 0.878 61 T HN 0.314 nan 8.240 nan 0.000 0.479 62 A N 1.785 124.625 122.820 0.033 0.000 1.930 62 A HA -0.015 4.305 4.320 0.000 0.000 0.217 62 A C 2.421 180.026 177.584 0.034 0.000 1.175 62 A CA 1.101 53.160 52.037 0.038 0.000 0.627 62 A CB -0.422 18.599 19.000 0.035 0.000 0.815 62 A HN 0.414 nan 8.150 nan 0.000 0.443 63 E N -0.309 119.907 120.200 0.027 0.000 2.204 63 E HA -0.119 4.231 4.350 0.000 0.000 0.194 63 E C 1.943 178.555 176.600 0.020 0.000 0.989 63 E CA 0.868 57.279 56.400 0.019 0.000 0.824 63 E CB -0.385 29.326 29.700 0.018 0.000 0.756 63 E HN 0.711 nan 8.360 nan 0.000 0.477 64 M N -0.100 119.522 119.600 0.036 0.000 2.132 64 M HA -0.102 4.378 4.480 0.000 0.000 0.263 64 M C 2.253 178.585 176.300 0.053 0.000 1.065 64 M CA 1.298 56.625 55.300 0.045 0.000 1.122 64 M CB -0.144 32.496 32.600 0.068 0.000 1.365 64 M HN -0.034 nan 8.290 nan 0.000 0.411 65 R N 0.184 120.730 120.500 0.076 0.000 2.120 65 R HA -0.131 4.209 4.340 0.000 0.000 0.234 65 R C 2.081 178.394 176.300 0.022 0.000 1.123 65 R CA 1.232 57.409 56.100 0.129 0.000 0.975 65 R CB -0.234 30.162 30.300 0.160 0.000 0.866 65 R HN 0.373 nan 8.270 nan 0.000 0.446 66 K N 0.498 120.896 120.400 -0.005 0.000 2.062 66 K HA -0.046 4.274 4.320 0.000 0.000 0.205 66 K C 2.040 178.589 176.600 -0.084 0.000 1.051 66 K CA 1.103 57.360 56.287 -0.051 0.000 0.941 66 K CB -0.076 32.409 32.500 -0.025 0.000 0.719 66 K HN 0.083 nan 8.250 nan 0.000 0.440 67 I N 1.051 121.587 120.570 -0.057 0.000 2.208 67 I HA -0.311 3.859 4.170 0.000 0.000 0.245 67 I C 2.437 178.494 176.117 -0.100 0.000 1.097 67 I CA 1.178 62.435 61.300 -0.071 0.000 1.363 67 I CB -0.322 37.647 38.000 -0.052 0.000 1.051 67 I HN 0.179 nan 8.210 nan 0.000 0.413 68 A N 0.338 123.102 122.820 -0.093 0.000 1.877 68 A HA -0.275 4.045 4.320 0.000 0.000 0.216 68 A C 2.351 179.753 177.584 -0.304 0.000 1.186 68 A CA 2.025 53.996 52.037 -0.111 0.000 0.620 68 A CB -0.666 18.372 19.000 0.064 0.000 0.822 68 A HN 0.423 nan 8.150 nan 0.000 0.443 69 M N -0.094 119.192 119.600 -0.523 0.000 2.108 69 M HA -0.104 4.376 4.480 0.000 0.000 0.261 69 M C 2.181 178.310 176.300 -0.285 0.000 1.066 69 M CA 1.902 56.839 55.300 -0.604 0.000 1.107 69 M CB -0.281 31.999 32.600 -0.533 0.000 1.356 69 M HN 0.396 nan 8.290 nan 0.000 0.406 70 A N 0.097 122.801 122.820 -0.193 0.000 1.877 70 A HA -0.054 4.266 4.320 0.000 0.000 0.216 70 A C 2.369 179.889 177.584 -0.106 0.000 1.186 70 A CA 2.105 54.068 52.037 -0.123 0.000 0.620 70 A CB -1.499 17.444 19.000 -0.096 0.000 0.822 70 A HN 0.667 nan 8.150 nan 0.000 0.443 71 A N -0.633 122.122 122.820 -0.108 0.000 1.883 71 A HA -0.081 4.239 4.320 0.000 0.000 0.217 71 A C 2.209 179.751 177.584 -0.070 0.000 1.186 71 A CA 1.972 53.958 52.037 -0.085 0.000 0.624 71 A CB -1.097 17.849 19.000 -0.089 0.000 0.822 71 A HN 0.479 nan 8.150 nan 0.000 0.444 72 V N -0.419 119.445 119.914 -0.082 0.000 2.594 72 V HA -0.202 3.919 4.120 0.000 0.000 0.253 72 V C 2.367 178.435 176.094 -0.043 0.000 1.069 72 V CA 1.853 64.125 62.300 -0.047 0.000 1.082 72 V CB -0.501 31.298 31.823 -0.040 0.000 0.680 72 V HN 0.543 nan 8.190 nan 0.000 0.469 73 L N -0.248 120.936 121.223 -0.064 0.000 2.298 73 L HA 0.015 4.355 4.340 0.000 0.000 0.209 73 L C 2.429 179.277 176.870 -0.037 0.000 1.084 73 L CA 1.164 55.977 54.840 -0.046 0.000 0.816 73 L CB -0.160 41.865 42.059 -0.057 0.000 0.967 73 L HN 0.476 nan 8.230 nan 0.000 0.460 74 S N -1.096 114.578 115.700 -0.045 0.000 2.501 74 S HA 0.117 4.587 4.470 0.000 0.000 0.220 74 S C 1.590 176.171 174.600 -0.031 0.000 0.997 74 S CA 0.443 58.620 58.200 -0.038 0.000 0.919 74 S CB 0.395 63.568 63.200 -0.044 0.000 0.778 74 S HN 0.434 nan 8.310 nan 0.000 0.523 75 G N 1.280 110.061 108.800 -0.032 0.000 2.153 75 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 75 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 75 G C -0.042 174.839 174.900 -0.032 0.000 0.994 75 G CA 0.552 45.637 45.100 -0.025 0.000 0.698 75 G HN 0.520 nan 8.290 nan 0.000 0.521 76 M N -0.503 119.072 119.600 -0.043 0.000 2.255 76 M HA 0.513 4.993 4.480 0.000 0.000 0.336 76 M C 1.049 177.313 176.300 -0.060 0.000 1.135 76 M CA -0.248 55.023 55.300 -0.050 0.000 1.145 76 M CB 0.760 33.326 32.600 -0.056 0.000 1.473 76 M HN 0.203 nan 8.290 nan 0.000 0.462 77 R N 0.526 120.988 120.500 -0.064 0.000 2.457 77 R HA 0.606 4.946 4.340 0.000 0.000 0.284 77 R C -0.918 175.317 176.300 -0.107 0.000 1.024 77 R CA -0.548 55.506 56.100 -0.077 0.000 1.025 77 R CB 1.070 31.334 30.300 -0.061 0.000 1.063 77 R HN 0.570 nan 8.270 nan 0.000 0.493 78 V N -0.888 118.946 119.914 -0.132 0.000 3.046 78 V HA 0.647 4.767 4.120 0.000 0.000 0.316 78 V C -0.897 175.086 176.094 -0.186 0.000 1.104 78 V CA -1.103 61.091 62.300 -0.176 0.000 1.006 78 V CB 2.475 34.187 31.823 -0.186 0.000 1.058 78 V HN 0.673 nan 8.190 nan 0.000 0.440 79 N N 2.256 120.814 118.700 -0.237 0.000 2.352 79 N HA 0.667 5.407 4.740 0.000 0.000 0.291 79 N C -0.953 174.498 175.510 -0.098 0.000 1.040 79 N CA -0.386 52.574 53.050 -0.150 0.000 0.864 79 N CB 2.105 40.503 38.487 -0.149 0.000 1.440 79 N HN 0.753 nan 8.380 nan 0.000 0.483 80 M N 0.064 119.682 119.600 0.030 0.000 2.849 80 M HA 0.514 4.994 4.480 0.000 0.000 0.299 80 M C -0.326 176.135 176.300 0.269 0.000 1.223 80 M CA -0.804 54.571 55.300 0.125 0.000 0.856 80 M CB 1.997 34.513 32.600 -0.142 0.000 1.680 80 M HN 0.452 nan 8.290 nan 0.000 0.506 81 c N 1.911 120.633 118.600 0.204 0.000 2.949 81 c HA 0.809 5.379 4.570 0.000 0.000 0.306 81 c C -0.595 173.528 174.090 0.054 0.000 1.045 81 c CA -0.439 55.944 56.329 0.091 0.000 1.414 81 c CB -0.889 41.619 42.510 -0.004 0.000 1.854 81 c HN 0.797 nan 8.230 nan 0.000 0.487 82 A N 3.593 126.417 122.820 0.007 0.000 2.324 82 A HA 0.768 5.088 4.320 0.000 0.000 0.330 82 A C 0.054 177.444 177.584 -0.323 0.000 1.165 82 A CA -0.163 51.810 52.037 -0.107 0.000 0.813 82 A CB 1.159 20.264 19.000 0.175 0.000 1.197 82 A HN 1.003 nan 8.150 nan 0.000 0.484 83 S N 2.064 117.318 115.700 -0.743 0.000 2.448 83 S HA 0.404 4.874 4.470 0.000 0.000 0.279 83 S C -1.744 172.628 174.600 -0.380 0.000 1.195 83 S CA -1.349 56.372 58.200 -0.798 0.000 1.051 83 S CB 0.415 62.711 63.200 -1.507 0.000 0.948 83 S HN 0.441 nan 8.310 nan 0.000 0.493 84 P HA 0.052 nan 4.420 nan 0.000 0.230 84 P C 1.125 178.358 177.300 -0.113 0.000 1.158 84 P CA 0.589 63.610 63.100 -0.133 0.000 0.769 84 P CB 0.053 31.701 31.700 -0.087 0.000 0.807 85 A N -0.367 122.381 122.820 -0.119 0.000 1.837 85 A HA -0.154 4.166 4.320 0.000 0.000 0.216 85 A C 1.695 179.249 177.584 -0.049 0.000 1.210 85 A CA 1.655 53.656 52.037 -0.060 0.000 0.632 85 A CB -1.444 17.543 19.000 -0.021 0.000 0.843 85 A HN 0.289 nan 8.150 nan 0.000 0.448 86 S N -1.491 114.180 115.700 -0.049 0.000 2.624 86 S HA 0.436 4.906 4.470 0.000 0.000 0.263 86 S C 0.043 174.613 174.600 -0.050 0.000 1.287 86 S CA 0.290 58.475 58.200 -0.026 0.000 0.990 86 S CB 0.639 63.844 63.200 0.008 0.000 0.950 86 S HN 0.651 nan 8.310 nan 0.000 0.561 87 S N 1.939 117.618 115.700 -0.036 0.000 2.733 87 S HA 0.620 5.090 4.470 0.000 0.000 0.294 87 S C -2.706 171.873 174.600 -0.036 0.000 1.149 87 S CA -1.208 56.956 58.200 -0.061 0.000 1.034 87 S CB 0.556 63.713 63.200 -0.071 0.000 1.015 87 S HN 0.674 nan 8.310 nan 0.000 0.486 88 P HA 0.230 nan 4.420 nan 0.000 0.272 88 P C -0.280 176.982 177.300 -0.064 0.000 1.240 88 P CA -0.487 62.564 63.100 -0.082 0.000 0.791 88 P CB 0.358 32.035 31.700 -0.039 0.000 0.978 89 N N -0.400 118.202 118.700 -0.162 0.000 2.454 89 N HA 0.096 4.836 4.740 0.000 0.000 0.254 89 N C -0.718 174.804 175.510 0.021 0.000 1.228 89 N CA -0.161 52.818 53.050 -0.119 0.000 0.900 89 N CB 0.470 38.841 38.487 -0.194 0.000 1.089 89 N HN 0.095 nan 8.380 nan 0.000 0.449 90 V N 4.209 124.086 119.914 -0.062 0.000 2.394 90 V HA 0.286 4.406 4.120 0.000 0.000 0.282 90 V C 0.552 176.581 176.094 -0.108 0.000 1.031 90 V CA -0.622 61.657 62.300 -0.036 0.000 0.881 90 V CB 1.119 32.920 31.823 -0.036 0.000 0.982 90 V HN 0.474 nan 8.190 nan 0.000 0.451 91 I N 4.564 125.191 120.570 0.096 0.000 2.471 91 I HA 0.089 4.259 4.170 0.000 0.000 0.286 91 I C 0.226 176.505 176.117 0.270 0.000 1.079 91 I CA 0.205 61.578 61.300 0.121 0.000 1.398 91 I CB 0.665 38.738 38.000 0.122 0.000 1.403 91 I HN 0.723 nan 8.210 nan 0.000 0.530 92 W N 5.322 126.671 121.300 0.081 0.000 2.998 92 W HA 0.508 5.169 4.660 0.000 0.000 0.336 92 W C 0.421 176.976 176.519 0.061 0.000 1.112 92 W CA -0.530 56.846 57.345 0.053 0.000 1.682 92 W CB 0.218 29.694 29.460 0.027 0.000 1.065 92 W HN 0.492 nan 8.180 nan 0.000 0.570 93 A N 0.644 123.656 122.820 0.319 0.000 2.582 93 A HA 0.626 4.946 4.320 0.000 0.000 0.297 93 A C -1.802 176.025 177.584 0.405 0.000 1.059 93 A CA -0.444 51.795 52.037 0.336 0.000 0.705 93 A CB 1.045 20.209 19.000 0.273 0.000 1.279 93 A HN 0.031 nan 8.150 nan 0.000 0.404 94 I N 0.389 121.134 120.570 0.292 0.000 2.894 94 I HA 0.693 4.863 4.170 0.000 0.000 0.302 94 I C -0.941 175.041 176.117 -0.225 0.000 1.188 94 I CA -0.302 61.021 61.300 0.039 0.000 1.014 94 I CB 2.110 40.110 38.000 -0.000 0.000 1.242 94 I HN 0.817 nan 8.210 nan 0.000 0.430 95 E N 6.259 126.163 120.200 -0.494 0.000 2.265 95 E HA 0.344 4.694 4.350 0.000 0.000 0.262 95 E C -1.969 174.439 176.600 -0.320 0.000 0.889 95 E CA -0.767 55.311 56.400 -0.536 0.000 0.789 95 E CB 1.961 31.032 29.700 -1.048 0.000 1.221 95 E HN 0.537 nan 8.360 nan 0.000 0.414 96 L N 4.012 125.115 121.223 -0.201 0.000 2.305 96 L HA 0.342 4.682 4.340 0.000 0.000 0.281 96 L C -0.721 176.071 176.870 -0.131 0.000 1.085 96 L CA 0.234 54.986 54.840 -0.145 0.000 0.813 96 L CB 1.048 43.045 42.059 -0.105 0.000 1.157 96 L HN 0.527 nan 8.230 nan 0.000 0.436 97 E N 4.206 124.338 120.200 -0.113 0.000 2.171 97 E HA 0.615 4.965 4.350 0.000 0.000 0.271 97 E C -0.707 175.854 176.600 -0.065 0.000 0.916 97 E CA -0.878 55.469 56.400 -0.087 0.000 0.774 97 E CB 1.599 31.250 29.700 -0.083 0.000 1.128 97 E HN 0.774 nan 8.360 nan 0.000 0.403 98 A N 0.000 122.788 122.820 -0.053 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 98 A CB 0.000 18.977 19.000 -0.037 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486