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_E 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 A N 0.334 123.159 122.820 0.009 0.000 2.520 2 A HA 0.530 4.850 4.320 -0.000 0.000 0.245 2 A C 1.209 178.856 177.584 0.105 0.000 1.072 2 A CA 0.835 52.899 52.037 0.046 0.000 0.761 2 A CB -0.418 18.689 19.000 0.179 0.000 1.004 2 A HN 2.200 nan 8.150 nan 0.000 0.499 3 S N 2.117 117.895 115.700 0.130 0.000 2.568 3 S HA 0.089 4.559 4.470 -0.000 0.000 0.282 3 S C 0.978 175.707 174.600 0.215 0.000 1.338 3 S CA 0.276 58.577 58.200 0.169 0.000 1.045 3 S CB 0.934 64.258 63.200 0.208 0.000 0.873 3 S HN 0.811 nan 8.310 nan 0.000 0.516 4 Q N 1.605 121.505 119.800 0.166 0.000 2.077 4 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 4 Q C 1.525 177.624 176.000 0.165 0.000 0.989 4 Q CA 2.284 58.170 55.803 0.139 0.000 0.853 4 Q CB -0.806 28.002 28.738 0.116 0.000 0.907 4 Q HN 0.880 nan 8.270 nan 0.000 0.418 5 F N -0.225 119.770 119.950 0.075 0.000 2.065 5 F HA -0.247 4.280 4.527 0.000 0.000 0.298 5 F C 1.887 177.730 175.800 0.072 0.000 1.112 5 F CA 1.863 59.902 58.000 0.064 0.000 1.212 5 F CB -0.817 38.227 39.000 0.073 0.000 0.975 5 F HN 0.251 nan 8.300 nan 0.000 0.476 6 F N 1.142 121.089 119.950 -0.005 0.000 2.102 6 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 6 F C 2.365 178.098 175.800 -0.112 0.000 1.105 6 F CA 2.087 60.029 58.000 -0.098 0.000 1.239 6 F CB -0.594 38.416 39.000 0.017 0.000 0.991 6 F HN -0.115 nan 8.300 nan 0.000 0.474 7 K N 0.022 120.446 120.400 0.041 0.000 2.044 7 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 7 K C 1.751 178.272 176.600 -0.131 0.000 1.049 7 K CA 1.884 58.158 56.287 -0.021 0.000 0.927 7 K CB -0.416 32.113 32.500 0.049 0.000 0.713 7 K HN 0.234 nan 8.250 nan 0.000 0.443 8 D N 0.388 120.707 120.400 -0.135 0.000 2.149 8 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 8 D C 1.451 177.617 176.300 -0.224 0.000 0.990 8 D CA 1.243 55.154 54.000 -0.149 0.000 0.839 8 D CB -0.472 40.260 40.800 -0.114 0.000 0.948 8 D HN 0.342 nan 8.370 nan 0.000 0.460 9 N N -0.307 118.169 118.700 -0.373 0.000 2.188 9 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 9 N C 1.916 177.249 175.510 -0.296 0.000 1.018 9 N CA 0.620 53.439 53.050 -0.384 0.000 0.858 9 N CB -0.139 38.009 38.487 -0.565 0.000 0.989 9 N HN 0.131 nan 8.380 nan 0.000 0.426 10 c N 1.545 119.938 118.600 -0.344 0.000 2.453 10 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 10 c C 2.219 176.247 174.090 -0.103 0.000 1.262 10 c CA 0.806 57.001 56.329 -0.225 0.000 1.718 10 c CB -1.410 40.944 42.510 -0.260 0.000 2.031 10 c HN 0.458 nan 8.230 nan 0.000 0.480 11 N N -0.261 118.378 118.700 -0.102 0.000 2.348 11 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 11 N C 1.515 177.000 175.510 -0.042 0.000 1.019 11 N CA 0.802 53.819 53.050 -0.054 0.000 0.880 11 N CB -0.169 38.288 38.487 -0.050 0.000 0.965 11 N HN 0.611 nan 8.380 nan 0.000 0.437 12 R N 0.564 121.026 120.500 -0.063 0.000 2.313 12 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 12 R C 0.606 176.888 176.300 -0.029 0.000 0.958 12 R CA 0.468 56.538 56.100 -0.051 0.000 1.047 12 R CB 0.193 30.448 30.300 -0.074 0.000 0.955 12 R HN 0.246 nan 8.270 nan 0.000 0.481 13 T N -3.711 110.841 114.554 -0.002 0.000 2.927 13 T HA 0.170 4.520 4.350 -0.000 0.000 0.286 13 T C 1.355 176.118 174.700 0.104 0.000 1.040 13 T CA -0.635 61.501 62.100 0.059 0.000 1.010 13 T CB 1.797 70.741 68.868 0.127 0.000 1.177 13 T HN 0.016 nan 8.240 nan 0.000 0.546 14 T N -0.919 113.744 114.554 0.183 0.000 2.951 14 T HA 0.240 4.590 4.350 -0.000 0.000 0.268 14 T C 1.356 176.133 174.700 0.128 0.000 1.073 14 T CA 0.401 62.598 62.100 0.162 0.000 1.134 14 T CB -0.732 68.262 68.868 0.210 0.000 0.884 14 T HN 1.012 nan 8.240 nan 0.000 0.479 15 A N 2.028 124.963 122.820 0.192 0.000 2.364 15 A HA 0.555 4.875 4.320 -0.000 0.000 0.258 15 A C 0.796 178.387 177.584 0.012 0.000 1.131 15 A CA -0.045 51.997 52.037 0.008 0.000 0.800 15 A CB -0.023 18.995 19.000 0.029 0.000 1.086 15 A HN 0.758 nan 8.150 nan 0.000 0.508 16 S N -1.499 114.192 115.700 -0.015 0.000 2.671 16 S HA 0.698 5.168 4.470 -0.000 0.000 0.299 16 S C -0.881 173.738 174.600 0.031 0.000 1.116 16 S CA -0.674 57.534 58.200 0.013 0.000 0.912 16 S CB 1.155 64.366 63.200 0.018 0.000 1.130 16 S HN 1.250 nan 8.310 nan 0.000 0.501 17 L N 1.526 122.776 121.223 0.045 0.000 2.325 17 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 17 L C -1.435 175.485 176.870 0.084 0.000 1.023 17 L CA -0.430 54.456 54.840 0.076 0.000 0.811 17 L CB 1.736 43.841 42.059 0.077 0.000 1.249 17 L HN 0.679 nan 8.230 nan 0.000 0.431 18 V N 3.920 123.884 119.914 0.084 0.000 2.525 18 V HA 0.538 4.657 4.120 -0.000 0.000 0.299 18 V C -0.483 175.620 176.094 0.016 0.000 1.034 18 V CA -0.726 61.609 62.300 0.059 0.000 0.863 18 V CB 1.493 33.350 31.823 0.057 0.000 0.999 18 V HN 0.793 nan 8.190 nan 0.000 0.423 19 E N 2.125 122.335 120.200 0.016 0.000 2.235 19 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 19 E C 0.766 177.349 176.600 -0.028 0.000 0.940 19 E CA -0.431 55.962 56.400 -0.012 0.000 0.819 19 E CB 1.868 31.574 29.700 0.011 0.000 1.206 19 E HN 1.085 nan 8.360 nan 0.000 0.409 20 G N 0.816 109.585 108.800 -0.052 0.000 2.356 20 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.296 20 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.296 20 G C 0.011 174.886 174.900 -0.042 0.000 1.022 20 G CA 0.148 45.221 45.100 -0.045 0.000 0.961 20 G HN 0.241 nan 8.290 nan 0.000 0.510 21 V N 0.188 120.056 119.914 -0.077 0.000 2.461 21 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 21 V C 0.765 176.821 176.094 -0.063 0.000 1.047 21 V CA -0.192 62.063 62.300 -0.076 0.000 0.955 21 V CB 1.795 33.509 31.823 -0.182 0.000 0.988 21 V HN 0.518 nan 8.190 nan 0.000 0.471 22 E N 5.621 125.811 120.200 -0.017 0.000 2.046 22 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 22 E C -1.023 175.589 176.600 0.020 0.000 0.989 22 E CA -0.561 55.836 56.400 -0.004 0.000 0.798 22 E CB 0.725 30.431 29.700 0.010 0.000 1.086 22 E HN 0.629 nan 8.360 nan 0.000 0.399 23 L N 4.575 125.802 121.223 0.007 0.000 2.290 23 L HA 0.206 4.546 4.340 -0.000 0.000 0.284 23 L C 1.272 178.176 176.870 0.057 0.000 1.078 23 L CA -0.118 54.749 54.840 0.046 0.000 0.815 23 L CB 1.156 43.233 42.059 0.030 0.000 1.162 23 L HN 0.693 nan 8.230 nan 0.000 0.435 24 T N -1.813 112.790 114.554 0.083 0.000 3.003 24 T HA 0.240 4.590 4.350 -0.000 0.000 0.261 24 T C 0.434 175.188 174.700 0.090 0.000 1.003 24 T CA -0.268 61.875 62.100 0.071 0.000 0.917 24 T CB 0.411 69.314 68.868 0.059 0.000 1.084 24 T HN 0.318 nan 8.240 nan 0.000 0.522 25 K N 0.846 121.321 120.400 0.125 0.000 2.468 25 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 25 K C -2.228 174.509 176.600 0.228 0.000 0.932 25 K CA -0.661 55.713 56.287 0.146 0.000 0.794 25 K CB 2.640 35.206 32.500 0.111 0.000 1.241 25 K HN 0.197 nan 8.250 nan 0.000 0.428 26 Y N 2.445 122.787 120.300 0.071 0.000 2.350 26 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 26 Y C -1.047 174.908 175.900 0.091 0.000 0.961 26 Y CA -1.056 57.092 58.100 0.080 0.000 1.100 26 Y CB 1.024 39.516 38.460 0.053 0.000 1.179 26 Y HN 0.538 nan 8.280 nan 0.000 0.454 27 I N 4.389 124.778 120.570 -0.302 0.000 2.509 27 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 27 I C -0.653 175.304 176.117 -0.268 0.000 1.020 27 I CA -0.774 60.424 61.300 -0.170 0.000 1.088 27 I CB 2.170 40.204 38.000 0.057 0.000 1.267 27 I HN 0.526 nan 8.210 nan 0.000 0.430 28 S N 4.272 119.886 115.700 -0.143 0.000 2.561 28 S HA 0.465 4.935 4.470 -0.000 0.000 0.303 28 S C -1.499 173.102 174.600 0.003 0.000 1.110 28 S CA -0.509 57.634 58.200 -0.094 0.000 1.034 28 S CB 0.977 64.128 63.200 -0.081 0.000 1.010 28 S HN 0.641 nan 8.310 nan 0.000 0.482 29 D N 3.456 123.881 120.400 0.041 0.000 2.896 29 D HA 0.364 5.004 4.640 -0.000 0.000 0.241 29 D C 0.363 176.693 176.300 0.049 0.000 1.188 29 D CA -0.498 53.542 54.000 0.065 0.000 0.879 29 D CB 1.508 42.394 40.800 0.144 0.000 1.553 29 D HN 0.629 nan 8.370 nan 0.000 0.515 30 I N -0.249 120.341 120.570 0.034 0.000 4.009 30 I HA 0.353 4.523 4.170 -0.000 0.000 0.331 30 I C 0.080 176.212 176.117 0.026 0.000 1.462 30 I CA -0.624 60.692 61.300 0.027 0.000 1.117 30 I CB 0.110 38.121 38.000 0.019 0.000 1.091 30 I HN -0.060 nan 8.210 nan 0.000 0.410 31 N N 2.781 121.499 118.700 0.029 0.000 2.441 31 N HA 0.020 4.759 4.740 -0.000 0.000 0.251 31 N C 0.617 176.142 175.510 0.025 0.000 1.242 31 N CA 0.286 53.349 53.050 0.022 0.000 0.898 31 N CB 0.646 39.142 38.487 0.015 0.000 1.100 31 N HN 0.266 nan 8.380 nan 0.000 0.443 32 N N 1.514 120.225 118.700 0.017 0.000 2.091 32 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 32 N C 0.663 176.185 175.510 0.020 0.000 1.021 32 N CA 1.391 54.451 53.050 0.017 0.000 0.862 32 N CB -0.016 38.478 38.487 0.012 0.000 1.018 32 N HN 0.508 nan 8.380 nan 0.000 0.429 33 N N -1.477 117.234 118.700 0.018 0.000 2.356 33 N HA 0.053 4.793 4.740 -0.000 0.000 0.178 33 N C 0.460 175.989 175.510 0.033 0.000 1.075 33 N CA 0.793 53.855 53.050 0.020 0.000 0.889 33 N CB 0.373 38.865 38.487 0.008 0.000 0.999 33 N HN 0.392 nan 8.380 nan 0.000 0.464 34 T N -1.863 112.716 114.554 0.043 0.000 3.288 34 T HA 0.070 4.420 4.350 -0.000 0.000 0.293 34 T C -0.113 174.674 174.700 0.145 0.000 1.008 34 T CA -0.742 61.406 62.100 0.079 0.000 0.929 34 T CB -0.149 68.730 68.868 0.018 0.000 1.152 34 T HN 0.021 nan 8.240 nan 0.000 0.517 35 D N 1.305 121.764 120.400 0.097 0.000 2.488 35 D HA 0.425 5.065 4.640 -0.000 0.000 0.238 35 D C 0.597 176.950 176.300 0.088 0.000 1.138 35 D CA 0.442 54.493 54.000 0.086 0.000 0.873 35 D CB 0.899 41.724 40.800 0.043 0.000 1.183 35 D HN 0.590 nan 8.370 nan 0.000 0.458 36 G N 0.567 109.390 108.800 0.037 0.000 2.341 36 G HA2 0.346 4.306 3.960 -0.000 0.000 0.293 36 G HA3 0.346 4.306 3.960 -0.000 0.000 0.293 36 G C -1.469 173.232 174.900 -0.331 0.000 1.298 36 G CA -0.921 44.064 45.100 -0.192 0.000 0.868 36 G HN 0.386 nan 8.290 nan 0.000 0.540 37 M N 0.367 119.604 119.600 -0.605 0.000 2.253 37 M HA 0.638 5.118 4.480 -0.000 0.000 0.314 37 M C -1.439 174.445 176.300 -0.694 0.000 1.019 37 M CA -0.788 54.221 55.300 -0.485 0.000 0.932 37 M CB 1.060 33.500 32.600 -0.266 0.000 1.606 37 M HN 0.593 nan 8.290 nan 0.000 0.430 38 Y N 0.951 121.171 120.300 -0.133 0.000 2.638 38 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 38 Y C 0.058 175.968 175.900 0.017 0.000 1.084 38 Y CA -1.307 56.785 58.100 -0.013 0.000 1.068 38 Y CB 1.522 39.982 38.460 0.000 0.000 1.294 38 Y HN 0.495 nan 8.280 nan 0.000 0.480 39 V N -1.219 118.892 119.914 0.328 0.000 3.007 39 V HA 0.947 5.066 4.120 -0.000 0.000 0.311 39 V C -1.327 174.975 176.094 0.346 0.000 1.120 39 V CA -1.063 61.423 62.300 0.309 0.000 0.980 39 V CB 1.547 33.544 31.823 0.290 0.000 1.033 39 V HN 0.534 nan 8.190 nan 0.000 0.429 40 V N 2.025 122.102 119.914 0.271 0.000 2.656 40 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 40 V C 0.418 176.657 176.094 0.242 0.000 1.051 40 V CA 0.047 62.495 62.300 0.246 0.000 0.893 40 V CB 1.844 33.744 31.823 0.129 0.000 0.999 40 V HN 1.293 nan 8.190 nan 0.000 0.426 41 S N 2.040 117.922 115.700 0.303 0.000 2.707 41 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 41 S C 1.429 176.111 174.600 0.136 0.000 1.179 41 S CA 0.125 58.462 58.200 0.228 0.000 0.992 41 S CB 1.350 64.742 63.200 0.320 0.000 1.030 41 S HN 1.088 nan 8.310 nan 0.000 0.554 42 S N 0.090 115.850 115.700 0.100 0.000 2.399 42 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 42 S C 1.733 176.370 174.600 0.062 0.000 1.022 42 S CA 1.397 59.637 58.200 0.067 0.000 0.983 42 S CB -1.646 61.584 63.200 0.050 0.000 0.803 42 S HN 1.036 nan 8.310 nan 0.000 0.480 43 T N -2.751 111.850 114.554 0.079 0.000 3.100 43 T HA 0.483 4.833 4.350 -0.000 0.000 0.253 43 T C 1.573 176.297 174.700 0.040 0.000 1.118 43 T CA 0.668 62.803 62.100 0.059 0.000 1.058 43 T CB -0.167 68.742 68.868 0.069 0.000 0.953 43 T HN 1.184 nan 8.240 nan 0.000 0.515 44 G N 0.393 109.223 108.800 0.050 0.000 2.163 44 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.213 44 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.213 44 G C 0.371 175.245 174.900 -0.043 0.000 0.991 44 G CA -0.306 44.798 45.100 0.008 0.000 0.653 44 G HN 0.972 nan 8.290 nan 0.000 0.518 45 G N -0.818 107.960 108.800 -0.036 0.000 2.503 45 G HA2 0.645 4.605 3.960 -0.000 0.000 0.257 45 G HA3 0.645 4.605 3.960 -0.000 0.000 0.257 45 G C -0.227 174.462 174.900 -0.351 0.000 1.214 45 G CA 0.330 45.242 45.100 -0.313 0.000 0.839 45 G HN 1.077 nan 8.290 nan 0.000 0.559 46 V N 1.310 120.824 119.914 -0.666 0.000 2.876 46 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 46 V C -0.801 175.014 176.094 -0.464 0.000 1.085 46 V CA -0.870 61.256 62.300 -0.289 0.000 0.945 46 V CB 2.070 33.788 31.823 -0.175 0.000 1.017 46 V HN 0.813 nan 8.190 nan 0.000 0.428 47 W N 1.829 123.188 121.300 0.098 0.000 3.107 47 W HA 0.595 5.255 4.660 0.000 0.000 0.331 47 W C -0.365 176.247 176.519 0.155 0.000 1.204 47 W CA -0.882 56.517 57.345 0.091 0.000 1.184 47 W CB 2.621 32.107 29.460 0.043 0.000 1.421 47 W HN 0.447 nan 8.180 nan 0.000 0.544 48 R N 1.762 122.454 120.500 0.320 0.000 2.368 48 R HA 0.557 4.897 4.340 -0.000 0.000 0.302 48 R C -0.444 175.894 176.300 0.063 0.000 1.002 48 R CA -0.417 55.735 56.100 0.086 0.000 0.929 48 R CB 0.934 31.251 30.300 0.028 0.000 1.073 48 R HN 0.481 nan 8.270 nan 0.000 0.464 49 I N 2.761 123.309 120.570 -0.036 0.000 2.428 49 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 49 I C 0.342 176.461 176.117 0.003 0.000 1.019 49 I CA -0.194 61.119 61.300 0.021 0.000 1.351 49 I CB 1.846 39.859 38.000 0.022 0.000 1.412 49 I HN 0.664 nan 8.210 nan 0.000 0.513 50 S N 5.628 121.369 115.700 0.067 0.000 2.579 50 S HA 0.342 4.812 4.470 -0.000 0.000 0.275 50 S C -0.085 174.538 174.600 0.039 0.000 1.345 50 S CA -0.507 57.740 58.200 0.079 0.000 1.031 50 S CB 0.706 64.000 63.200 0.156 0.000 0.892 50 S HN 0.635 nan 8.310 nan 0.000 0.529 51 R N -0.356 120.162 120.500 0.030 0.000 2.795 51 R HA 0.898 5.238 4.340 -0.000 0.000 0.275 51 R C -1.190 175.123 176.300 0.022 0.000 0.981 51 R CA -1.021 55.089 56.100 0.017 0.000 0.917 51 R CB 1.549 31.847 30.300 -0.003 0.000 1.202 51 R HN 0.657 nan 8.270 nan 0.000 0.469 52 A N 1.040 123.872 122.820 0.019 0.000 2.608 52 A HA 0.419 4.739 4.320 -0.000 0.000 0.292 52 A C -0.822 176.775 177.584 0.022 0.000 1.066 52 A CA -0.774 51.273 52.037 0.017 0.000 0.676 52 A CB 1.622 20.627 19.000 0.009 0.000 1.277 52 A HN 0.939 nan 8.150 nan 0.000 0.413 53 K N -0.223 120.192 120.400 0.024 0.000 2.399 53 K HA 0.294 4.614 4.320 -0.000 0.000 0.196 53 K C -0.430 176.197 176.600 0.044 0.000 1.103 53 K CA 0.199 56.504 56.287 0.031 0.000 0.986 53 K CB 0.418 32.933 32.500 0.026 0.000 0.952 53 K HN 0.544 nan 8.250 nan 0.000 0.541 54 D N 0.525 120.952 120.400 0.045 0.000 2.326 54 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 54 D C -1.053 175.307 176.300 0.100 0.000 1.001 54 D CA -0.613 53.431 54.000 0.073 0.000 0.961 54 D CB 0.986 41.820 40.800 0.057 0.000 1.183 54 D HN -0.052 nan 8.370 nan 0.000 0.502 55 Y N 2.037 122.338 120.300 0.001 0.000 2.397 55 Y HA 0.158 4.708 4.550 -0.000 0.000 0.335 55 Y C -1.348 174.551 175.900 -0.003 0.000 1.213 55 Y CA -1.018 57.082 58.100 0.001 0.000 1.391 55 Y CB 0.882 39.343 38.460 0.001 0.000 1.293 55 Y HN 0.164 nan 8.280 nan 0.000 0.557 56 P HA 0.129 nan 4.420 nan 0.000 0.274 56 P C -0.086 176.989 177.300 -0.375 0.000 1.352 56 P CA 0.342 62.823 63.100 -1.032 0.000 0.947 56 P CB 0.619 31.528 31.700 -1.317 0.000 1.437 57 D N 1.336 121.621 120.400 -0.192 0.000 2.219 57 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 57 D C 1.746 178.022 176.300 -0.040 0.000 0.970 57 D CA 0.972 54.912 54.000 -0.100 0.000 0.851 57 D CB -0.449 40.307 40.800 -0.072 0.000 0.943 57 D HN 0.274 nan 8.370 nan 0.000 0.488 58 N N 0.628 119.323 118.700 -0.007 0.000 2.289 58 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 58 N C 1.622 177.154 175.510 0.036 0.000 1.016 58 N CA 0.800 53.868 53.050 0.030 0.000 0.872 58 N CB -0.719 37.803 38.487 0.059 0.000 0.973 58 N HN 0.113 nan 8.380 nan 0.000 0.433 59 V N 0.757 120.689 119.914 0.030 0.000 2.283 59 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 59 V C 2.413 178.519 176.094 0.021 0.000 1.039 59 V CA 1.738 64.064 62.300 0.042 0.000 1.016 59 V CB -0.544 31.310 31.823 0.053 0.000 0.650 59 V HN 0.152 nan 8.190 nan 0.000 0.449 60 M N 0.821 120.418 119.600 -0.005 0.000 2.159 60 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 60 M C 2.299 178.615 176.300 0.027 0.000 1.063 60 M CA 2.322 57.627 55.300 0.008 0.000 1.110 60 M CB -0.988 31.607 32.600 -0.008 0.000 1.374 60 M HN 0.618 nan 8.290 nan 0.000 0.411 61 T N -2.128 112.442 114.554 0.026 0.000 2.867 61 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 61 T C 1.951 176.677 174.700 0.044 0.000 1.057 61 T CA 1.127 63.251 62.100 0.040 0.000 1.136 61 T CB -0.737 68.153 68.868 0.036 0.000 0.874 61 T HN 0.339 nan 8.240 nan 0.000 0.466 62 A N 1.925 124.769 122.820 0.040 0.000 1.930 62 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 62 A C 2.438 180.045 177.584 0.039 0.000 1.175 62 A CA 1.217 53.280 52.037 0.043 0.000 0.627 62 A CB -0.426 18.599 19.000 0.042 0.000 0.815 62 A HN 0.428 nan 8.150 nan 0.000 0.443 63 E N -0.310 119.911 120.200 0.034 0.000 2.208 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 63 E C 1.992 178.608 176.600 0.026 0.000 0.988 63 E CA 0.892 57.308 56.400 0.027 0.000 0.828 63 E CB -0.397 29.320 29.700 0.028 0.000 0.763 63 E HN 0.719 nan 8.360 nan 0.000 0.478 64 M N 0.066 119.690 119.600 0.040 0.000 2.175 64 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 64 M C 2.283 178.614 176.300 0.051 0.000 1.063 64 M CA 1.300 56.628 55.300 0.046 0.000 1.119 64 M CB -0.196 32.442 32.600 0.064 0.000 1.377 64 M HN -0.018 nan 8.290 nan 0.000 0.415 65 R N 0.446 120.988 120.500 0.070 0.000 2.081 65 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 65 R C 2.143 178.440 176.300 -0.005 0.000 1.131 65 R CA 1.257 57.423 56.100 0.111 0.000 0.960 65 R CB -0.306 30.080 30.300 0.143 0.000 0.856 65 R HN 0.425 nan 8.270 nan 0.000 0.436 66 K N 0.491 120.881 120.400 -0.015 0.000 2.057 66 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 66 K C 2.131 178.680 176.600 -0.084 0.000 1.049 66 K CA 1.194 57.447 56.287 -0.058 0.000 0.931 66 K CB -0.146 32.338 32.500 -0.026 0.000 0.714 66 K HN 0.164 nan 8.250 nan 0.000 0.440 67 I N 1.128 121.666 120.570 -0.053 0.000 2.226 67 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 67 I C 2.535 178.600 176.117 -0.086 0.000 1.100 67 I CA 1.048 62.312 61.300 -0.061 0.000 1.374 67 I CB -0.351 37.626 38.000 -0.039 0.000 1.057 67 I HN 0.148 nan 8.210 nan 0.000 0.413 68 A N 0.285 123.058 122.820 -0.079 0.000 1.898 68 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 68 A C 2.365 179.807 177.584 -0.237 0.000 1.181 68 A CA 1.653 53.645 52.037 -0.076 0.000 0.620 68 A CB -0.553 18.497 19.000 0.085 0.000 0.819 68 A HN 0.435 nan 8.150 nan 0.000 0.442 69 M N -0.557 118.771 119.600 -0.452 0.000 2.200 69 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 69 M C 2.177 178.321 176.300 -0.259 0.000 1.066 69 M CA 1.397 56.355 55.300 -0.569 0.000 1.127 69 M CB -0.143 32.045 32.600 -0.688 0.000 1.379 69 M HN 0.396 nan 8.290 nan 0.000 0.420 70 A N 0.242 122.955 122.820 -0.179 0.000 1.930 70 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 70 A C 2.271 179.801 177.584 -0.090 0.000 1.175 70 A CA 1.673 53.643 52.037 -0.112 0.000 0.627 70 A CB -1.072 17.877 19.000 -0.086 0.000 0.815 70 A HN 0.626 nan 8.150 nan 0.000 0.443 71 A N -0.446 122.318 122.820 -0.092 0.000 1.877 71 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 71 A C 2.229 179.781 177.584 -0.052 0.000 1.186 71 A CA 1.836 53.831 52.037 -0.069 0.000 0.620 71 A CB -0.987 17.971 19.000 -0.070 0.000 0.822 71 A HN 0.388 nan 8.150 nan 0.000 0.443 72 V N 0.129 120.010 119.914 -0.055 0.000 2.295 72 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 72 V C 2.550 178.629 176.094 -0.025 0.000 1.049 72 V CA 1.996 64.283 62.300 -0.023 0.000 1.024 72 V CB -0.768 31.053 31.823 -0.004 0.000 0.648 72 V HN 0.558 nan 8.190 nan 0.000 0.447 73 L N 0.617 121.811 121.223 -0.049 0.000 2.156 73 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 73 L C 2.359 179.211 176.870 -0.029 0.000 1.095 73 L CA 1.739 56.556 54.840 -0.037 0.000 0.770 73 L CB -0.464 41.563 42.059 -0.052 0.000 0.914 73 L HN 0.550 nan 8.230 nan 0.000 0.439 74 S N -1.722 113.957 115.700 -0.035 0.000 2.512 74 S HA 0.236 4.706 4.470 -0.000 0.000 0.216 74 S C 1.453 176.038 174.600 -0.024 0.000 1.006 74 S CA 0.322 58.505 58.200 -0.029 0.000 0.915 74 S CB 0.877 64.056 63.200 -0.034 0.000 0.824 74 S HN 0.432 nan 8.310 nan 0.000 0.497 75 G N 1.564 110.350 108.800 -0.024 0.000 2.147 75 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 75 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 75 G C -0.110 174.774 174.900 -0.026 0.000 1.005 75 G CA 0.293 45.382 45.100 -0.019 0.000 0.713 75 G HN 0.517 nan 8.290 nan 0.000 0.515 76 M N 0.339 119.917 119.600 -0.037 0.000 2.146 76 M HA 0.380 4.860 4.480 -0.000 0.000 0.357 76 M C 1.139 177.406 176.300 -0.056 0.000 1.261 76 M CA -0.405 54.869 55.300 -0.045 0.000 1.106 76 M CB 0.773 33.344 32.600 -0.050 0.000 1.612 76 M HN 0.242 nan 8.290 nan 0.000 0.470 77 R N 1.264 121.730 120.500 -0.057 0.000 2.784 77 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 77 R C -0.626 175.612 176.300 -0.104 0.000 1.044 77 R CA -0.001 56.055 56.100 -0.072 0.000 1.151 77 R CB 0.606 30.869 30.300 -0.063 0.000 1.037 77 R HN 0.612 nan 8.270 nan 0.000 0.478 78 V N -1.071 118.763 119.914 -0.133 0.000 3.078 78 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 78 V C -1.034 174.929 176.094 -0.217 0.000 1.138 78 V CA -1.169 61.022 62.300 -0.183 0.000 1.007 78 V CB 2.526 34.240 31.823 -0.183 0.000 1.045 78 V HN 0.803 nan 8.190 nan 0.000 0.432 79 N N 2.423 120.941 118.700 -0.303 0.000 2.321 79 N HA 0.841 5.581 4.740 -0.000 0.000 0.299 79 N C -0.867 174.491 175.510 -0.253 0.000 1.048 79 N CA -0.655 52.222 53.050 -0.289 0.000 0.836 79 N CB 2.047 40.284 38.487 -0.418 0.000 1.269 79 N HN 0.757 nan 8.380 nan 0.000 0.486 80 M N 0.499 120.068 119.600 -0.052 0.000 2.644 80 M HA 0.489 4.969 4.480 -0.000 0.000 0.304 80 M C -1.209 175.214 176.300 0.205 0.000 1.215 80 M CA -0.854 54.479 55.300 0.054 0.000 0.871 80 M CB 2.388 34.840 32.600 -0.247 0.000 1.740 80 M HN 0.499 nan 8.290 nan 0.000 0.464 81 c N 2.457 121.175 118.600 0.196 0.000 2.321 81 c HA 0.897 5.466 4.570 -0.000 0.000 0.323 81 c C -0.527 173.586 174.090 0.038 0.000 1.191 81 c CA -0.163 56.220 56.329 0.091 0.000 1.455 81 c CB -0.689 41.822 42.510 0.000 0.000 2.083 81 c HN 0.855 nan 8.230 nan 0.000 0.442 82 A N 4.069 126.867 122.820 -0.037 0.000 2.386 82 A HA 0.782 5.102 4.320 -0.000 0.000 0.311 82 A C -0.335 177.040 177.584 -0.349 0.000 1.068 82 A CA -0.265 51.674 52.037 -0.164 0.000 0.743 82 A CB 1.512 20.579 19.000 0.111 0.000 1.258 82 A HN 0.889 nan 8.150 nan 0.000 0.429 83 S N 2.380 117.627 115.700 -0.755 0.000 2.489 83 S HA 0.488 4.958 4.470 -0.000 0.000 0.277 83 S C -1.652 172.749 174.600 -0.332 0.000 1.230 83 S CA -1.337 56.416 58.200 -0.745 0.000 1.053 83 S CB 0.663 63.089 63.200 -1.289 0.000 0.955 83 S HN 0.517 nan 8.310 nan 0.000 0.488 84 P HA 0.209 nan 4.420 nan 0.000 0.257 84 P C 0.298 177.543 177.300 -0.091 0.000 1.325 84 P CA 0.014 63.045 63.100 -0.115 0.000 0.850 84 P CB 0.001 31.656 31.700 -0.075 0.000 1.324 85 A N -0.857 121.903 122.820 -0.099 0.000 2.327 85 A HA 0.350 4.670 4.320 -0.000 0.000 0.228 85 A C 0.615 178.183 177.584 -0.027 0.000 1.275 85 A CA 0.288 52.301 52.037 -0.041 0.000 0.875 85 A CB -0.272 18.728 19.000 0.001 0.000 0.925 85 A HN 0.158 nan 8.150 nan 0.000 0.493 86 S N -1.829 113.842 115.700 -0.049 0.000 2.596 86 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 86 S C -0.793 173.777 174.600 -0.049 0.000 1.155 86 S CA -0.512 57.671 58.200 -0.029 0.000 0.827 86 S CB 1.781 64.976 63.200 -0.008 0.000 1.130 86 S HN 0.234 nan 8.310 nan 0.000 0.467 87 S N 2.573 118.251 115.700 -0.036 0.000 2.733 87 S HA 0.641 5.111 4.470 -0.000 0.000 0.294 87 S C -2.669 171.911 174.600 -0.033 0.000 1.149 87 S CA -1.091 57.073 58.200 -0.061 0.000 1.034 87 S CB 0.411 63.570 63.200 -0.069 0.000 1.015 87 S HN 0.583 nan 8.310 nan 0.000 0.486 88 P HA 0.354 nan 4.420 nan 0.000 0.274 88 P C -0.757 176.502 177.300 -0.069 0.000 1.246 88 P CA -0.656 62.388 63.100 -0.092 0.000 0.795 88 P CB 0.376 32.031 31.700 -0.077 0.000 1.006 89 N N -0.027 118.575 118.700 -0.164 0.000 2.412 89 N HA 0.080 4.820 4.740 -0.000 0.000 0.258 89 N C -0.266 175.276 175.510 0.053 0.000 1.236 89 N CA 0.060 53.055 53.050 -0.092 0.000 0.882 89 N CB 0.064 38.487 38.487 -0.108 0.000 1.066 89 N HN 0.143 nan 8.380 nan 0.000 0.465 90 V N 3.661 123.546 119.914 -0.048 0.000 2.465 90 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 90 V C 0.945 176.962 176.094 -0.128 0.000 1.045 90 V CA -0.712 61.564 62.300 -0.040 0.000 0.938 90 V CB 0.772 32.559 31.823 -0.059 0.000 0.986 90 V HN 0.447 nan 8.190 nan 0.000 0.467 91 I N 4.115 124.708 120.570 0.037 0.000 2.471 91 I HA 0.082 4.252 4.170 -0.000 0.000 0.286 91 I C 0.286 176.512 176.117 0.181 0.000 1.079 91 I CA 0.193 61.520 61.300 0.045 0.000 1.398 91 I CB 0.798 38.834 38.000 0.060 0.000 1.403 91 I HN 0.740 nan 8.210 nan 0.000 0.530 92 W N 4.950 126.277 121.300 0.045 0.000 2.842 92 W HA 0.432 5.092 4.660 -0.000 0.000 0.267 92 W C 0.573 177.100 176.519 0.014 0.000 1.219 92 W CA -0.305 57.050 57.345 0.017 0.000 1.458 92 W CB 0.171 29.629 29.460 -0.004 0.000 1.006 92 W HN 0.457 nan 8.180 nan 0.000 0.603 93 A N 0.383 123.367 122.820 0.273 0.000 2.574 93 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 93 A C -1.684 176.106 177.584 0.344 0.000 1.062 93 A CA -0.485 51.697 52.037 0.242 0.000 0.686 93 A CB 1.674 20.732 19.000 0.096 0.000 1.285 93 A HN 0.034 nan 8.150 nan 0.000 0.403 94 I N 0.476 121.248 120.570 0.337 0.000 2.692 94 I HA 0.526 4.696 4.170 -0.000 0.000 0.293 94 I C -1.072 175.017 176.117 -0.046 0.000 1.200 94 I CA -0.214 61.164 61.300 0.129 0.000 1.036 94 I CB 1.966 39.977 38.000 0.018 0.000 1.258 94 I HN 0.869 nan 8.210 nan 0.000 0.421 95 E N 7.086 127.023 120.200 -0.440 0.000 2.191 95 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 95 E C -1.917 174.496 176.600 -0.312 0.000 0.881 95 E CA -0.807 55.294 56.400 -0.499 0.000 0.757 95 E CB 2.005 31.035 29.700 -1.117 0.000 1.147 95 E HN 0.542 nan 8.360 nan 0.000 0.414 96 L N 4.643 125.759 121.223 -0.179 0.000 2.292 96 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 96 L C -0.904 175.893 176.870 -0.121 0.000 1.065 96 L CA 0.110 54.871 54.840 -0.132 0.000 0.806 96 L CB 0.980 42.987 42.059 -0.086 0.000 1.175 96 L HN 0.620 nan 8.230 nan 0.000 0.431 97 E N 3.749 123.882 120.200 -0.111 0.000 2.272 97 E HA 0.681 5.031 4.350 -0.000 0.000 0.269 97 E C -0.644 175.918 176.600 -0.063 0.000 0.877 97 E CA -0.500 55.848 56.400 -0.087 0.000 0.755 97 E CB 1.731 31.373 29.700 -0.098 0.000 1.192 97 E HN 0.566 nan 8.360 nan 0.000 0.422 98 A N 3.110 125.901 122.820 -0.048 0.000 2.014 98 A HA 0.073 4.393 4.320 -0.000 0.000 0.210 98 A C 0.805 178.370 177.584 -0.032 0.000 1.188 98 A CA 0.853 52.867 52.037 -0.037 0.000 0.731 98 A CB 0.025 19.006 19.000 -0.031 0.000 0.858 98 A HN 0.769 nan 8.150 nan 0.000 0.464 99 E N 0.000 120.181 120.200 -0.031 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 99 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440