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 1qcb_1_F DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 A N 0.227 123.043 122.820 -0.005 0.000 2.520 2 A HA 0.570 4.890 4.320 0.000 0.000 0.235 2 A C 1.234 178.863 177.584 0.075 0.000 1.065 2 A CA 0.773 52.816 52.037 0.010 0.000 0.764 2 A CB -0.165 18.907 19.000 0.120 0.000 1.002 2 A HN 2.222 nan 8.150 nan 0.000 0.502 3 S N 1.124 116.894 115.700 0.116 0.000 2.585 3 S HA 0.177 4.647 4.470 0.000 0.000 0.273 3 S C 0.865 175.585 174.600 0.199 0.000 1.339 3 S CA -0.018 58.278 58.200 0.159 0.000 1.028 3 S CB 1.112 64.433 63.200 0.201 0.000 0.906 3 S HN 0.740 nan 8.310 nan 0.000 0.528 4 Q N 0.842 120.738 119.800 0.159 0.000 2.112 4 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 4 Q C 1.511 177.613 176.000 0.169 0.000 0.987 4 Q CA 1.977 57.862 55.803 0.137 0.000 0.858 4 Q CB -0.756 28.049 28.738 0.112 0.000 0.905 4 Q HN 0.880 nan 8.270 nan 0.000 0.420 5 F N -0.469 119.525 119.950 0.073 0.000 2.095 5 F HA -0.203 4.324 4.527 0.000 0.000 0.298 5 F C 1.857 177.702 175.800 0.075 0.000 1.104 5 F CA 1.532 59.569 58.000 0.063 0.000 1.232 5 F CB -0.636 38.404 39.000 0.066 0.000 0.987 5 F HN 0.213 nan 8.300 nan 0.000 0.475 6 F N 1.310 121.259 119.950 -0.001 0.000 2.102 6 F HA -0.171 4.356 4.527 0.000 0.000 0.298 6 F C 2.283 178.007 175.800 -0.126 0.000 1.105 6 F CA 2.081 60.020 58.000 -0.103 0.000 1.239 6 F CB -0.558 38.452 39.000 0.016 0.000 0.991 6 F HN -0.122 nan 8.300 nan 0.000 0.474 7 K N 0.037 120.468 120.400 0.052 0.000 2.009 7 K HA -0.214 4.106 4.320 0.000 0.000 0.210 7 K C 1.789 178.308 176.600 -0.136 0.000 1.049 7 K CA 1.850 58.127 56.287 -0.016 0.000 0.929 7 K CB -0.543 31.991 32.500 0.056 0.000 0.714 7 K HN 0.174 nan 8.250 nan 0.000 0.440 8 D N 0.728 121.051 120.400 -0.128 0.000 2.133 8 D HA -0.180 4.460 4.640 0.000 0.000 0.192 8 D C 1.495 177.646 176.300 -0.248 0.000 1.001 8 D CA 1.479 55.387 54.000 -0.154 0.000 0.844 8 D CB -0.518 40.209 40.800 -0.122 0.000 0.944 8 D HN 0.325 nan 8.370 nan 0.000 0.447 9 N N -0.768 117.678 118.700 -0.422 0.000 2.331 9 N HA -0.083 4.657 4.740 0.000 0.000 0.180 9 N C 1.822 177.119 175.510 -0.354 0.000 1.019 9 N CA 0.517 53.303 53.050 -0.440 0.000 0.881 9 N CB -0.007 38.100 38.487 -0.633 0.000 0.972 9 N HN 0.177 nan 8.380 nan 0.000 0.435 10 c N 1.171 119.539 118.600 -0.385 0.000 2.500 10 c HA 0.067 4.637 4.570 0.000 0.000 0.279 10 c C 2.170 176.183 174.090 -0.129 0.000 1.288 10 c CA 0.606 56.773 56.329 -0.270 0.000 1.710 10 c CB -1.264 41.059 42.510 -0.311 0.000 2.052 10 c HN 0.447 nan 8.230 nan 0.000 0.488 11 N N 0.466 119.099 118.700 -0.111 0.000 2.192 11 N HA -0.170 4.570 4.740 0.000 0.000 0.188 11 N C 1.617 177.096 175.510 -0.052 0.000 1.013 11 N CA 1.254 54.270 53.050 -0.057 0.000 0.863 11 N CB -0.206 38.254 38.487 -0.044 0.000 0.990 11 N HN 0.670 nan 8.380 nan 0.000 0.430 12 R N 0.757 121.209 120.500 -0.080 0.000 2.339 12 R HA 0.008 4.348 4.340 0.000 0.000 0.199 12 R C 0.797 177.062 176.300 -0.058 0.000 1.018 12 R CA 0.765 56.824 56.100 -0.069 0.000 1.036 12 R CB -0.573 29.673 30.300 -0.090 0.000 0.899 12 R HN 0.167 nan 8.270 nan 0.000 0.473 13 T N -3.582 110.946 114.554 -0.044 0.000 2.919 13 T HA 0.134 4.484 4.350 0.000 0.000 0.282 13 T C 0.655 175.386 174.700 0.051 0.000 1.020 13 T CA -0.659 61.437 62.100 -0.006 0.000 0.994 13 T CB 1.960 70.833 68.868 0.010 0.000 1.180 13 T HN -0.090 nan 8.240 nan 0.000 0.566 14 T N 0.017 114.639 114.554 0.114 0.000 3.188 14 T HA 0.521 4.871 4.350 0.000 0.000 0.250 14 T C 0.521 175.329 174.700 0.181 0.000 1.077 14 T CA -0.017 62.162 62.100 0.132 0.000 0.967 14 T CB -1.315 67.633 68.868 0.134 0.000 1.006 14 T HN 0.891 nan 8.240 nan 0.000 0.552 15 A N 1.062 124.016 122.820 0.224 0.000 2.264 15 A HA 0.732 5.052 4.320 0.000 0.000 0.304 15 A C 0.496 178.130 177.584 0.084 0.000 1.100 15 A CA -0.617 51.522 52.037 0.170 0.000 0.839 15 A CB 0.777 19.951 19.000 0.290 0.000 1.121 15 A HN 0.559 nan 8.150 nan 0.000 0.496 16 S N 0.164 115.897 115.700 0.055 0.000 2.608 16 S HA 0.613 5.083 4.470 0.000 0.000 0.291 16 S C -0.505 174.137 174.600 0.069 0.000 1.146 16 S CA -0.612 57.622 58.200 0.056 0.000 1.043 16 S CB 1.069 64.302 63.200 0.056 0.000 1.037 16 S HN 1.008 nan 8.310 nan 0.000 0.520 17 L N 2.791 124.056 121.223 0.070 0.000 2.292 17 L HA 0.660 5.000 4.340 0.000 0.000 0.284 17 L C -1.086 175.843 176.870 0.099 0.000 1.065 17 L CA -0.237 54.662 54.840 0.098 0.000 0.806 17 L CB 1.177 43.291 42.059 0.092 0.000 1.175 17 L HN 0.648 nan 8.230 nan 0.000 0.431 18 V N 4.760 124.733 119.914 0.098 0.000 2.444 18 V HA 0.537 4.658 4.120 0.000 0.000 0.294 18 V C -0.332 175.771 176.094 0.016 0.000 1.022 18 V CA -0.744 61.589 62.300 0.056 0.000 0.850 18 V CB 1.449 33.283 31.823 0.019 0.000 0.992 18 V HN 0.776 nan 8.190 nan 0.000 0.426 19 E N 2.300 122.508 120.200 0.013 0.000 2.227 19 E HA 0.594 4.944 4.350 0.000 0.000 0.268 19 E C 0.668 177.250 176.600 -0.030 0.000 0.907 19 E CA -0.394 55.996 56.400 -0.017 0.000 0.786 19 E CB 1.979 31.685 29.700 0.010 0.000 1.191 19 E HN 1.062 nan 8.360 nan 0.000 0.411 20 G N 1.256 110.021 108.800 -0.058 0.000 2.323 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 20 G C 0.065 174.939 174.900 -0.043 0.000 1.040 20 G CA 0.119 45.190 45.100 -0.048 0.000 0.942 20 G HN 0.275 nan 8.290 nan 0.000 0.506 21 V N 0.042 119.909 119.914 -0.078 0.000 2.530 21 V HA 0.358 4.478 4.120 0.000 0.000 0.282 21 V C 0.780 176.842 176.094 -0.054 0.000 1.048 21 V CA -0.118 62.140 62.300 -0.070 0.000 0.997 21 V CB 1.795 33.511 31.823 -0.178 0.000 0.987 21 V HN 0.497 nan 8.190 nan 0.000 0.477 22 E N 5.165 125.361 120.200 -0.006 0.000 2.055 22 E HA 0.376 4.726 4.350 0.000 0.000 0.274 22 E C -0.973 175.645 176.600 0.030 0.000 0.949 22 E CA -0.562 55.840 56.400 0.002 0.000 0.775 22 E CB 0.750 30.457 29.700 0.012 0.000 1.097 22 E HN 0.626 nan 8.360 nan 0.000 0.404 23 L N 4.206 125.439 121.223 0.017 0.000 2.331 23 L HA 0.201 4.542 4.340 0.000 0.000 0.278 23 L C 1.297 178.203 176.870 0.060 0.000 1.106 23 L CA -0.013 54.861 54.840 0.056 0.000 0.824 23 L CB 1.042 43.124 42.059 0.038 0.000 1.142 23 L HN 0.677 nan 8.230 nan 0.000 0.443 24 T N -1.913 112.693 114.554 0.087 0.000 2.975 24 T HA 0.243 4.593 4.350 0.000 0.000 0.261 24 T C 0.449 175.204 174.700 0.092 0.000 0.984 24 T CA -0.295 61.849 62.100 0.073 0.000 0.911 24 T CB 0.463 69.367 68.868 0.059 0.000 1.127 24 T HN 0.352 nan 8.240 nan 0.000 0.514 25 K N 0.668 121.145 120.400 0.128 0.000 2.469 25 K HA 0.510 4.830 4.320 0.000 0.000 0.254 25 K C -2.256 174.485 176.600 0.234 0.000 0.939 25 K CA -0.705 55.670 56.287 0.148 0.000 0.812 25 K CB 2.782 35.347 32.500 0.109 0.000 1.301 25 K HN 0.177 nan 8.250 nan 0.000 0.433 26 Y N 2.101 122.443 120.300 0.070 0.000 2.373 26 Y HA 0.507 5.057 4.550 0.000 0.000 0.336 26 Y C -1.226 174.724 175.900 0.083 0.000 0.979 26 Y CA -0.910 57.236 58.100 0.077 0.000 1.080 26 Y CB 1.062 39.553 38.460 0.052 0.000 1.190 26 Y HN 0.524 nan 8.280 nan 0.000 0.446 27 I N 4.186 124.601 120.570 -0.259 0.000 2.545 27 I HA 0.447 4.617 4.170 0.000 0.000 0.292 27 I C -0.710 175.257 176.117 -0.250 0.000 1.040 27 I CA -0.833 60.380 61.300 -0.145 0.000 1.068 27 I CB 2.253 40.282 38.000 0.048 0.000 1.251 27 I HN 0.521 nan 8.210 nan 0.000 0.424 28 S N 4.022 119.639 115.700 -0.138 0.000 2.605 28 S HA 0.440 4.911 4.470 0.000 0.000 0.308 28 S C -1.479 173.116 174.600 -0.010 0.000 1.113 28 S CA -0.511 57.624 58.200 -0.108 0.000 1.049 28 S CB 0.874 64.020 63.200 -0.090 0.000 1.001 28 S HN 0.623 nan 8.310 nan 0.000 0.480 29 D N 3.617 124.034 120.400 0.028 0.000 2.757 29 D HA 0.378 5.018 4.640 0.000 0.000 0.249 29 D C 0.479 176.805 176.300 0.043 0.000 1.168 29 D CA -0.627 53.411 54.000 0.063 0.000 0.870 29 D CB 1.334 42.226 40.800 0.154 0.000 1.411 29 D HN 0.584 nan 8.370 nan 0.000 0.525 30 I N -0.101 120.487 120.570 0.029 0.000 4.025 30 I HA 0.383 4.553 4.170 0.000 0.000 0.336 30 I C -0.014 176.117 176.117 0.024 0.000 1.390 30 I CA -0.667 60.646 61.300 0.022 0.000 1.099 30 I CB -0.013 37.995 38.000 0.013 0.000 1.049 30 I HN -0.049 nan 8.210 nan 0.000 0.394 31 N N 2.866 121.583 118.700 0.028 0.000 2.483 31 N HA 0.043 4.783 4.740 0.000 0.000 0.264 31 N C 0.550 176.075 175.510 0.025 0.000 1.197 31 N CA 0.349 53.412 53.050 0.022 0.000 0.927 31 N CB 0.408 38.906 38.487 0.018 0.000 1.065 31 N HN 0.381 nan 8.380 nan 0.000 0.461 32 N N 2.053 120.764 118.700 0.018 0.000 2.171 32 N HA -0.291 4.449 4.740 0.000 0.000 0.200 32 N C 0.626 176.149 175.510 0.022 0.000 0.991 32 N CA 1.677 54.737 53.050 0.018 0.000 0.906 32 N CB -0.064 38.430 38.487 0.012 0.000 1.060 32 N HN 0.541 nan 8.380 nan 0.000 0.510 33 N N -0.801 117.912 118.700 0.021 0.000 2.387 33 N HA -0.008 4.732 4.740 0.000 0.000 0.176 33 N C 1.254 176.790 175.510 0.043 0.000 1.022 33 N CA 1.387 54.451 53.050 0.024 0.000 0.883 33 N CB -0.255 38.238 38.487 0.010 0.000 1.019 33 N HN 0.391 nan 8.380 nan 0.000 0.435 34 T N -1.404 113.181 114.554 0.053 0.000 3.144 34 T HA 0.047 4.397 4.350 0.000 0.000 0.249 34 T C 0.272 175.092 174.700 0.199 0.000 1.089 34 T CA -0.420 61.743 62.100 0.106 0.000 0.989 34 T CB -0.371 68.517 68.868 0.035 0.000 0.992 34 T HN -0.078 nan 8.240 nan 0.000 0.540 35 D N 2.000 122.465 120.400 0.109 0.000 2.950 35 D HA 0.334 4.974 4.640 0.000 0.000 0.265 35 D C 0.637 176.958 176.300 0.035 0.000 1.405 35 D CA 1.410 55.451 54.000 0.068 0.000 0.998 35 D CB -0.833 39.989 40.800 0.037 0.000 1.154 35 D HN 0.645 nan 8.370 nan 0.000 0.586 36 G N 2.072 110.863 108.800 -0.015 0.000 2.320 36 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 36 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 36 G C -1.541 173.068 174.900 -0.485 0.000 1.306 36 G CA -1.023 43.902 45.100 -0.291 0.000 0.836 36 G HN 0.314 nan 8.290 nan 0.000 0.517 37 M N 0.452 119.652 119.600 -0.667 0.000 2.227 37 M HA 0.776 5.256 4.480 0.000 0.000 0.335 37 M C -1.534 174.344 176.300 -0.702 0.000 1.053 37 M CA -0.566 54.417 55.300 -0.527 0.000 0.973 37 M CB 1.179 33.605 32.600 -0.291 0.000 1.623 37 M HN 0.495 nan 8.290 nan 0.000 0.434 38 Y N 2.400 122.624 120.300 -0.127 0.000 2.605 38 Y HA 0.808 5.358 4.550 0.000 0.000 0.343 38 Y C -0.567 175.338 175.900 0.009 0.000 1.036 38 Y CA -1.360 56.727 58.100 -0.023 0.000 1.065 38 Y CB 1.614 40.062 38.460 -0.020 0.000 1.288 38 Y HN 0.479 nan 8.280 nan 0.000 0.481 39 V N -0.650 119.462 119.914 0.330 0.000 2.686 39 V HA 0.859 4.980 4.120 0.000 0.000 0.306 39 V C -1.295 175.025 176.094 0.376 0.000 1.065 39 V CA -0.873 61.624 62.300 0.328 0.000 0.894 39 V CB 0.975 32.993 31.823 0.324 0.000 1.004 39 V HN 0.543 nan 8.190 nan 0.000 0.424 40 V N 3.760 123.836 119.914 0.270 0.000 2.630 40 V HA 0.763 4.884 4.120 0.000 0.000 0.305 40 V C 0.696 176.947 176.094 0.262 0.000 1.046 40 V CA 0.080 62.518 62.300 0.231 0.000 0.934 40 V CB 1.859 33.746 31.823 0.106 0.000 1.003 40 V HN 1.231 nan 8.190 nan 0.000 0.451 41 S N 1.451 117.335 115.700 0.305 0.000 2.730 41 S HA 0.279 4.749 4.470 0.000 0.000 0.284 41 S C 1.274 175.957 174.600 0.139 0.000 1.153 41 S CA 0.057 58.407 58.200 0.249 0.000 0.995 41 S CB 1.356 64.771 63.200 0.359 0.000 1.058 41 S HN 1.002 nan 8.310 nan 0.000 0.552 42 S N -0.144 115.617 115.700 0.103 0.000 2.469 42 S HA -0.127 4.343 4.470 0.000 0.000 0.238 42 S C 1.498 176.134 174.600 0.059 0.000 0.998 42 S CA 1.218 59.458 58.200 0.067 0.000 0.957 42 S CB -1.426 61.804 63.200 0.050 0.000 0.764 42 S HN 1.008 nan 8.310 nan 0.000 0.514 43 T N -3.194 111.406 114.554 0.078 0.000 3.107 43 T HA 0.553 4.903 4.350 0.000 0.000 0.249 43 T C 1.535 176.254 174.700 0.031 0.000 1.096 43 T CA 0.472 62.605 62.100 0.056 0.000 1.012 43 T CB 0.017 68.926 68.868 0.069 0.000 0.977 43 T HN 1.038 nan 8.240 nan 0.000 0.527 44 G N 0.683 109.502 108.800 0.032 0.000 2.194 44 G HA2 -0.093 3.867 3.960 0.000 0.000 0.236 44 G HA3 -0.093 3.867 3.960 0.000 0.000 0.236 44 G C 0.513 175.370 174.900 -0.072 0.000 0.987 44 G CA -0.255 44.837 45.100 -0.014 0.000 0.635 44 G HN 1.021 nan 8.290 nan 0.000 0.520 45 G N -0.636 108.125 108.800 -0.065 0.000 2.491 45 G HA2 0.557 4.517 3.960 0.000 0.000 0.238 45 G HA3 0.557 4.517 3.960 0.000 0.000 0.238 45 G C -0.116 174.514 174.900 -0.449 0.000 1.277 45 G CA 0.719 45.607 45.100 -0.352 0.000 0.851 45 G HN 1.473 nan 8.290 nan 0.000 0.573 46 V N 3.608 123.021 119.914 -0.835 0.000 2.686 46 V HA 0.779 4.899 4.120 0.000 0.000 0.306 46 V C -1.383 174.334 176.094 -0.628 0.000 1.065 46 V CA -1.206 60.832 62.300 -0.437 0.000 0.894 46 V CB 1.587 33.270 31.823 -0.234 0.000 1.004 46 V HN 0.792 nan 8.190 nan 0.000 0.424 47 W N 5.209 126.558 121.300 0.081 0.000 2.864 47 W HA 0.592 5.252 4.660 0.000 0.000 0.343 47 W C -0.181 176.431 176.519 0.155 0.000 1.109 47 W CA -0.835 56.558 57.345 0.079 0.000 1.192 47 W CB 2.378 31.861 29.460 0.038 0.000 1.426 47 W HN 0.613 nan 8.180 nan 0.000 0.529 48 R N 1.873 122.566 120.500 0.323 0.000 2.540 48 R HA 0.592 4.932 4.340 0.000 0.000 0.287 48 R C -0.785 175.553 176.300 0.062 0.000 0.980 48 R CA -0.428 55.746 56.100 0.123 0.000 0.966 48 R CB 0.954 31.298 30.300 0.072 0.000 1.106 48 R HN 0.532 nan 8.270 nan 0.000 0.480 49 I N 2.858 123.399 120.570 -0.047 0.000 2.365 49 I HA 0.131 4.301 4.170 0.000 0.000 0.291 49 I C 0.326 176.438 176.117 -0.007 0.000 1.004 49 I CA -0.440 60.866 61.300 0.009 0.000 1.311 49 I CB 1.908 39.920 38.000 0.020 0.000 1.401 49 I HN 0.679 nan 8.210 nan 0.000 0.491 50 S N 5.979 121.711 115.700 0.054 0.000 2.576 50 S HA 0.285 4.755 4.470 0.000 0.000 0.272 50 S C 0.052 174.675 174.600 0.038 0.000 1.352 50 S CA -0.318 57.925 58.200 0.072 0.000 1.021 50 S CB 0.541 63.831 63.200 0.150 0.000 0.887 50 S HN 0.506 nan 8.310 nan 0.000 0.542 51 R N 0.180 120.699 120.500 0.033 0.000 2.807 51 R HA 0.765 5.105 4.340 0.000 0.000 0.276 51 R C -1.132 175.185 176.300 0.028 0.000 0.979 51 R CA -0.571 55.540 56.100 0.018 0.000 0.928 51 R CB 1.983 32.282 30.300 -0.002 0.000 1.191 51 R HN 0.727 nan 8.270 nan 0.000 0.471 52 A N 1.518 124.352 122.820 0.024 0.000 2.540 52 A HA 0.275 4.595 4.320 0.000 0.000 0.297 52 A C -0.504 177.095 177.584 0.025 0.000 1.056 52 A CA -0.697 51.353 52.037 0.022 0.000 0.700 52 A CB 1.849 20.858 19.000 0.016 0.000 1.280 52 A HN 0.818 nan 8.150 nan 0.000 0.398 53 K N 0.588 121.004 120.400 0.026 0.000 2.141 53 K HA 0.013 4.333 4.320 0.000 0.000 0.202 53 K C 0.073 176.700 176.600 0.045 0.000 1.045 53 K CA 1.144 57.450 56.287 0.032 0.000 0.971 53 K CB -0.021 32.495 32.500 0.027 0.000 0.795 53 K HN 0.906 nan 8.250 nan 0.000 0.459 54 D N -0.453 119.974 120.400 0.044 0.000 2.329 54 D HA -0.074 4.566 4.640 0.000 0.000 0.246 54 D C -0.364 175.990 176.300 0.090 0.000 1.111 54 D CA -0.341 53.700 54.000 0.069 0.000 0.941 54 D CB 0.184 41.017 40.800 0.056 0.000 1.169 54 D HN 0.031 nan 8.370 nan 0.000 0.441 55 Y N 1.214 121.517 120.300 0.005 0.000 2.411 55 Y HA 0.218 4.768 4.550 0.000 0.000 0.333 55 Y C -1.418 174.484 175.900 0.002 0.000 1.186 55 Y CA -1.417 56.686 58.100 0.005 0.000 1.381 55 Y CB 1.060 39.523 38.460 0.004 0.000 1.273 55 Y HN 0.276 nan 8.280 nan 0.000 0.546 56 P HA 0.093 nan 4.420 nan 0.000 0.275 56 P C 0.112 177.211 177.300 -0.336 0.000 1.310 56 P CA 0.359 62.890 63.100 -0.947 0.000 0.904 56 P CB 0.629 31.559 31.700 -1.283 0.000 1.381 57 D N 1.519 121.808 120.400 -0.185 0.000 2.263 57 D HA -0.122 4.519 4.640 0.000 0.000 0.208 57 D C 1.554 177.834 176.300 -0.034 0.000 0.971 57 D CA 0.903 54.848 54.000 -0.091 0.000 0.867 57 D CB -0.280 40.483 40.800 -0.062 0.000 0.929 57 D HN 0.329 nan 8.370 nan 0.000 0.492 58 N N 0.728 119.422 118.700 -0.010 0.000 2.381 58 N HA -0.119 4.621 4.740 0.000 0.000 0.182 58 N C 1.715 177.247 175.510 0.036 0.000 1.025 58 N CA 0.598 53.666 53.050 0.030 0.000 0.888 58 N CB -0.689 37.834 38.487 0.060 0.000 0.965 58 N HN 0.102 nan 8.380 nan 0.000 0.438 59 V N 0.771 120.699 119.914 0.022 0.000 2.302 59 V HA -0.070 4.050 4.120 0.000 0.000 0.243 59 V C 2.365 178.471 176.094 0.021 0.000 1.036 59 V CA 1.417 63.739 62.300 0.036 0.000 1.020 59 V CB -0.490 31.358 31.823 0.041 0.000 0.657 59 V HN 0.114 nan 8.190 nan 0.000 0.453 60 M N 0.870 120.468 119.600 -0.003 0.000 2.159 60 M HA -0.153 4.327 4.480 0.000 0.000 0.263 60 M C 2.304 178.624 176.300 0.033 0.000 1.063 60 M CA 2.384 57.692 55.300 0.014 0.000 1.110 60 M CB -1.005 31.596 32.600 0.002 0.000 1.374 60 M HN 0.620 nan 8.290 nan 0.000 0.411 61 T N -2.216 112.357 114.554 0.032 0.000 2.867 61 T HA -0.010 4.340 4.350 0.000 0.000 0.268 61 T C 1.933 176.662 174.700 0.048 0.000 1.057 61 T CA 1.187 63.314 62.100 0.045 0.000 1.136 61 T CB -0.725 68.167 68.868 0.040 0.000 0.874 61 T HN 0.344 nan 8.240 nan 0.000 0.466 62 A N 1.801 124.647 122.820 0.043 0.000 1.929 62 A HA -0.023 4.298 4.320 0.000 0.000 0.216 62 A C 2.435 180.044 177.584 0.042 0.000 1.176 62 A CA 1.082 53.147 52.037 0.046 0.000 0.628 62 A CB -0.405 18.621 19.000 0.044 0.000 0.816 62 A HN 0.399 nan 8.150 nan 0.000 0.444 63 E N -0.397 119.826 120.200 0.037 0.000 2.204 63 E HA -0.101 4.249 4.350 0.000 0.000 0.194 63 E C 1.955 178.573 176.600 0.030 0.000 0.989 63 E CA 0.788 57.205 56.400 0.030 0.000 0.824 63 E CB -0.356 29.362 29.700 0.030 0.000 0.756 63 E HN 0.697 nan 8.360 nan 0.000 0.477 64 M N -0.047 119.580 119.600 0.045 0.000 2.132 64 M HA -0.113 4.367 4.480 0.000 0.000 0.263 64 M C 2.260 178.597 176.300 0.061 0.000 1.065 64 M CA 1.333 56.664 55.300 0.052 0.000 1.122 64 M CB -0.114 32.527 32.600 0.068 0.000 1.365 64 M HN -0.032 nan 8.290 nan 0.000 0.411 65 R N 0.084 120.635 120.500 0.084 0.000 2.096 65 R HA -0.112 4.228 4.340 0.000 0.000 0.235 65 R C 2.110 178.420 176.300 0.017 0.000 1.127 65 R CA 1.149 57.335 56.100 0.142 0.000 0.968 65 R CB -0.241 30.167 30.300 0.181 0.000 0.861 65 R HN 0.393 nan 8.270 nan 0.000 0.440 66 K N 0.530 120.928 120.400 -0.004 0.000 2.057 66 K HA -0.084 4.236 4.320 0.000 0.000 0.206 66 K C 2.094 178.642 176.600 -0.087 0.000 1.050 66 K CA 1.202 57.458 56.287 -0.053 0.000 0.935 66 K CB -0.118 32.369 32.500 -0.022 0.000 0.715 66 K HN 0.127 nan 8.250 nan 0.000 0.439 67 I N 1.066 121.602 120.570 -0.055 0.000 2.179 67 I HA -0.293 3.877 4.170 0.000 0.000 0.242 67 I C 2.528 178.587 176.117 -0.097 0.000 1.088 67 I CA 1.157 62.419 61.300 -0.064 0.000 1.357 67 I CB -0.379 37.599 38.000 -0.038 0.000 1.051 67 I HN 0.149 nan 8.210 nan 0.000 0.409 68 A N 0.466 123.231 122.820 -0.091 0.000 1.845 68 A HA -0.286 4.034 4.320 0.000 0.000 0.215 68 A C 2.413 179.845 177.584 -0.253 0.000 1.195 68 A CA 2.033 54.014 52.037 -0.092 0.000 0.616 68 A CB -0.768 18.280 19.000 0.079 0.000 0.832 68 A HN 0.404 nan 8.150 nan 0.000 0.443 69 M N -0.390 118.875 119.600 -0.559 0.000 2.073 69 M HA -0.222 4.258 4.480 0.000 0.000 0.258 69 M C 2.327 178.448 176.300 -0.298 0.000 1.070 69 M CA 2.004 56.890 55.300 -0.690 0.000 1.103 69 M CB -0.301 31.854 32.600 -0.742 0.000 1.321 69 M HN 0.454 nan 8.290 nan 0.000 0.405 70 A N 0.054 122.749 122.820 -0.209 0.000 1.917 70 A HA -0.178 4.142 4.320 0.000 0.000 0.219 70 A C 2.271 179.795 177.584 -0.100 0.000 1.182 70 A CA 2.273 54.235 52.037 -0.124 0.000 0.633 70 A CB -1.296 17.647 19.000 -0.095 0.000 0.819 70 A HN 0.692 nan 8.150 nan 0.000 0.448 71 A N -0.710 122.048 122.820 -0.103 0.000 1.877 71 A HA 0.010 4.330 4.320 0.000 0.000 0.216 71 A C 2.246 179.796 177.584 -0.056 0.000 1.186 71 A CA 1.790 53.783 52.037 -0.074 0.000 0.620 71 A CB -1.002 17.954 19.000 -0.073 0.000 0.822 71 A HN 0.431 nan 8.150 nan 0.000 0.443 72 V N 0.165 120.040 119.914 -0.065 0.000 2.287 72 V HA -0.282 3.838 4.120 0.000 0.000 0.248 72 V C 2.579 178.656 176.094 -0.029 0.000 1.053 72 V CA 2.096 64.380 62.300 -0.028 0.000 1.027 72 V CB -0.810 31.002 31.823 -0.018 0.000 0.646 72 V HN 0.566 nan 8.190 nan 0.000 0.447 73 L N 0.680 121.871 121.223 -0.054 0.000 2.093 73 L HA -0.116 4.224 4.340 0.000 0.000 0.208 73 L C 2.415 179.267 176.870 -0.030 0.000 1.085 73 L CA 1.884 56.700 54.840 -0.039 0.000 0.755 73 L CB -0.502 41.526 42.059 -0.052 0.000 0.904 73 L HN 0.561 nan 8.230 nan 0.000 0.435 74 S N -1.384 114.294 115.700 -0.037 0.000 2.535 74 S HA 0.182 4.652 4.470 0.000 0.000 0.214 74 S C 1.488 176.073 174.600 -0.025 0.000 0.980 74 S CA 0.292 58.474 58.200 -0.030 0.000 0.907 74 S CB 0.620 63.799 63.200 -0.036 0.000 0.790 74 S HN 0.464 nan 8.310 nan 0.000 0.510 75 G N 1.506 110.292 108.800 -0.024 0.000 2.198 75 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 75 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 75 G C -0.087 174.798 174.900 -0.025 0.000 1.025 75 G CA 0.598 45.687 45.100 -0.018 0.000 0.769 75 G HN 0.545 nan 8.290 nan 0.000 0.507 76 M N 0.124 119.702 119.600 -0.035 0.000 2.274 76 M HA 0.385 4.865 4.480 0.000 0.000 0.344 76 M C 1.179 177.447 176.300 -0.053 0.000 1.161 76 M CA -0.456 54.818 55.300 -0.043 0.000 1.126 76 M CB 0.734 33.305 32.600 -0.048 0.000 1.522 76 M HN 0.138 nan 8.290 nan 0.000 0.461 77 R N 1.350 121.815 120.500 -0.058 0.000 2.531 77 R HA 0.558 4.898 4.340 0.000 0.000 0.273 77 R C -0.788 175.448 176.300 -0.107 0.000 1.070 77 R CA -0.478 55.578 56.100 -0.073 0.000 1.112 77 R CB 0.791 31.054 30.300 -0.061 0.000 1.049 77 R HN 0.599 nan 8.270 nan 0.000 0.508 78 V N -0.886 118.947 119.914 -0.135 0.000 2.925 78 V HA 0.524 4.644 4.120 0.000 0.000 0.311 78 V C -0.915 175.043 176.094 -0.228 0.000 1.104 78 V CA -1.241 60.945 62.300 -0.190 0.000 0.954 78 V CB 2.434 34.145 31.823 -0.188 0.000 1.022 78 V HN 0.644 nan 8.190 nan 0.000 0.427 79 N N 3.911 122.416 118.700 -0.324 0.000 2.372 79 N HA 0.714 5.454 4.740 0.000 0.000 0.291 79 N C -0.880 174.445 175.510 -0.310 0.000 1.024 79 N CA -0.377 52.479 53.050 -0.324 0.000 0.873 79 N CB 2.051 40.267 38.487 -0.451 0.000 1.206 79 N HN 0.770 nan 8.380 nan 0.000 0.486 80 M N 0.235 119.786 119.600 -0.083 0.000 2.664 80 M HA 0.434 4.914 4.480 0.000 0.000 0.314 80 M C -0.515 175.943 176.300 0.263 0.000 1.200 80 M CA -0.830 54.504 55.300 0.057 0.000 0.916 80 M CB 2.421 34.873 32.600 -0.247 0.000 1.717 80 M HN 0.416 nan 8.290 nan 0.000 0.470 81 c N 2.400 121.149 118.600 0.249 0.000 2.437 81 c HA 0.861 5.431 4.570 0.000 0.000 0.307 81 c C -0.384 173.766 174.090 0.100 0.000 1.093 81 c CA -0.261 56.145 56.329 0.128 0.000 1.463 81 c CB -1.003 41.490 42.510 -0.027 0.000 1.926 81 c HN 0.840 nan 8.230 nan 0.000 0.420 82 A N 3.820 126.659 122.820 0.033 0.000 2.355 82 A HA 0.779 5.099 4.320 0.000 0.000 0.324 82 A C -0.124 177.306 177.584 -0.256 0.000 1.117 82 A CA -0.257 51.723 52.037 -0.096 0.000 0.785 82 A CB 1.321 20.368 19.000 0.078 0.000 1.254 82 A HN 0.905 nan 8.150 nan 0.000 0.453 83 S N 1.550 116.816 115.700 -0.722 0.000 2.448 83 S HA 0.427 4.897 4.470 0.000 0.000 0.279 83 S C -1.907 172.486 174.600 -0.344 0.000 1.195 83 S CA -1.259 56.456 58.200 -0.809 0.000 1.051 83 S CB 0.312 62.519 63.200 -1.655 0.000 0.948 83 S HN 0.416 nan 8.310 nan 0.000 0.493 84 P HA 0.207 nan 4.420 nan 0.000 0.245 84 P C 0.832 178.083 177.300 -0.082 0.000 1.212 84 P CA 0.095 63.139 63.100 -0.093 0.000 0.774 84 P CB 0.122 31.797 31.700 -0.041 0.000 0.999 85 A N -0.953 121.811 122.820 -0.093 0.000 1.898 85 A HA -0.029 4.291 4.320 0.000 0.000 0.216 85 A C 1.396 178.955 177.584 -0.042 0.000 1.181 85 A CA 1.314 53.327 52.037 -0.040 0.000 0.620 85 A CB -0.778 18.225 19.000 0.005 0.000 0.819 85 A HN 0.185 nan 8.150 nan 0.000 0.442 86 S N -1.110 114.548 115.700 -0.070 0.000 2.687 86 S HA 0.534 5.004 4.470 0.000 0.000 0.283 86 S C -0.131 174.431 174.600 -0.064 0.000 1.170 86 S CA -0.384 57.786 58.200 -0.048 0.000 1.008 86 S CB 1.499 64.677 63.200 -0.035 0.000 1.026 86 S HN 0.275 nan 8.310 nan 0.000 0.541 87 S N 2.570 118.242 115.700 -0.047 0.000 2.707 87 S HA 0.523 4.993 4.470 0.000 0.000 0.312 87 S C -2.355 172.218 174.600 -0.045 0.000 1.116 87 S CA -1.280 56.878 58.200 -0.070 0.000 1.078 87 S CB 0.208 63.367 63.200 -0.070 0.000 0.997 87 S HN 0.603 nan 8.310 nan 0.000 0.477 88 P HA 0.340 nan 4.420 nan 0.000 0.274 88 P C -0.719 176.527 177.300 -0.090 0.000 1.256 88 P CA -0.694 62.336 63.100 -0.117 0.000 0.795 88 P CB 0.422 32.047 31.700 -0.125 0.000 1.038 89 N N -0.357 118.239 118.700 -0.173 0.000 2.407 89 N HA 0.084 4.824 4.740 0.000 0.000 0.250 89 N C -0.180 175.356 175.510 0.044 0.000 1.236 89 N CA -0.004 52.996 53.050 -0.083 0.000 0.879 89 N CB 0.166 38.631 38.487 -0.036 0.000 1.088 89 N HN 0.147 nan 8.380 nan 0.000 0.450 90 V N 2.945 122.800 119.914 -0.098 0.000 2.509 90 V HA 0.308 4.428 4.120 0.000 0.000 0.284 90 V C 0.803 176.771 176.094 -0.209 0.000 1.047 90 V CA -0.690 61.534 62.300 -0.126 0.000 0.952 90 V CB 0.896 32.584 31.823 -0.224 0.000 0.988 90 V HN 0.435 nan 8.190 nan 0.000 0.469 91 I N 4.109 124.662 120.570 -0.028 0.000 2.352 91 I HA 0.136 4.306 4.170 0.000 0.000 0.290 91 I C 0.255 176.460 176.117 0.147 0.000 1.036 91 I CA 0.174 61.480 61.300 0.010 0.000 1.336 91 I CB 0.830 38.853 38.000 0.037 0.000 1.407 91 I HN 0.706 nan 8.210 nan 0.000 0.497 92 W N 5.156 126.481 121.300 0.042 0.000 2.915 92 W HA 0.498 5.158 4.660 0.000 0.000 0.276 92 W C 0.516 177.041 176.519 0.009 0.000 1.215 92 W CA -0.367 56.987 57.345 0.015 0.000 1.514 92 W CB 0.147 29.604 29.460 -0.005 0.000 1.017 92 W HN 0.483 nan 8.180 nan 0.000 0.598 93 A N 0.332 123.308 122.820 0.260 0.000 2.594 93 A HA 0.652 4.972 4.320 0.000 0.000 0.296 93 A C -1.757 176.035 177.584 0.347 0.000 1.061 93 A CA -0.468 51.709 52.037 0.233 0.000 0.689 93 A CB 1.340 20.392 19.000 0.087 0.000 1.280 93 A HN 0.032 nan 8.150 nan 0.000 0.406 94 I N 0.254 121.023 120.570 0.331 0.000 2.827 94 I HA 0.622 4.792 4.170 0.000 0.000 0.298 94 I C -1.091 175.021 176.117 -0.007 0.000 1.235 94 I CA -0.267 61.118 61.300 0.141 0.000 1.021 94 I CB 2.076 40.089 38.000 0.021 0.000 1.259 94 I HN 0.839 nan 8.210 nan 0.000 0.427 95 E N 6.612 126.587 120.200 -0.375 0.000 2.218 95 E HA 0.357 4.707 4.350 0.000 0.000 0.263 95 E C -1.921 174.510 176.600 -0.281 0.000 0.879 95 E CA -0.820 55.331 56.400 -0.415 0.000 0.762 95 E CB 1.987 31.131 29.700 -0.926 0.000 1.166 95 E HN 0.555 nan 8.360 nan 0.000 0.415 96 L N 4.729 125.857 121.223 -0.158 0.000 2.305 96 L HA 0.328 4.669 4.340 0.000 0.000 0.281 96 L C -0.696 176.107 176.870 -0.112 0.000 1.085 96 L CA 0.163 54.930 54.840 -0.122 0.000 0.813 96 L CB 0.941 42.952 42.059 -0.081 0.000 1.157 96 L HN 0.591 nan 8.230 nan 0.000 0.436 97 E N 4.060 124.196 120.200 -0.106 0.000 2.210 97 E HA 0.627 4.977 4.350 0.000 0.000 0.266 97 E C -0.369 176.194 176.600 -0.060 0.000 0.883 97 E CA -0.418 55.932 56.400 -0.084 0.000 0.761 97 E CB 1.705 31.348 29.700 -0.094 0.000 1.156 97 E HN 0.648 nan 8.360 nan 0.000 0.412 98 A N 4.122 126.915 122.820 -0.046 0.000 1.930 98 A HA -0.000 4.320 4.320 0.000 0.000 0.215 98 A C 0.550 178.115 177.584 -0.032 0.000 1.176 98 A CA 1.038 53.053 52.037 -0.036 0.000 0.632 98 A CB -0.258 18.725 19.000 -0.029 0.000 0.819 98 A HN 0.786 nan 8.150 nan 0.000 0.445 99 E N 0.000 120.181 120.200 -0.032 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 99 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440