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 3cvb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.376 176.600 -0.373 0.000 1.382 1 E CA 0.000 56.226 56.400 -0.290 0.000 0.976 1 E CB 0.000 29.481 29.700 -0.365 0.000 0.812 2 T N 3.237 117.509 114.554 -0.471 0.000 2.792 2 T HA 0.540 4.894 4.350 0.006 0.000 0.280 2 T C -1.100 173.264 174.700 -0.559 0.000 0.990 2 T CA -0.344 61.530 62.100 -0.376 0.000 0.960 2 T CB 0.109 68.848 68.868 -0.216 0.000 0.939 2 T HN 0.226 nan 8.240 nan 0.000 0.439 3 F N 1.787 121.630 119.950 -0.178 0.000 2.427 3 F HA 0.428 4.957 4.527 0.004 0.000 0.346 3 F C 1.079 176.734 175.800 -0.240 0.000 1.120 3 F CA -0.778 57.105 58.000 -0.195 0.000 1.033 3 F CB 1.494 40.358 39.000 -0.227 0.000 1.126 3 F HN 0.336 nan 8.300 nan 0.000 0.462 4 T N 3.503 118.037 114.554 -0.033 0.000 2.799 4 T HA 0.536 4.890 4.350 0.006 0.000 0.286 4 T C -0.497 174.154 174.700 -0.081 0.000 0.973 4 T CA -0.504 61.545 62.100 -0.085 0.000 1.035 4 T CB 1.216 70.056 68.868 -0.046 0.000 0.932 4 T HN 0.251 nan 8.240 nan 0.000 0.469 5 V N 4.784 124.607 119.914 -0.152 0.000 2.407 5 V HA 0.336 4.459 4.120 0.006 0.000 0.291 5 V C 0.162 176.331 176.094 0.126 0.000 1.018 5 V CA -1.016 61.255 62.300 -0.048 0.000 0.842 5 V CB 1.467 33.152 31.823 -0.230 0.000 0.996 5 V HN 0.756 nan 8.190 nan 0.000 0.426 6 K N 5.062 125.545 120.400 0.139 0.000 2.298 6 K HA 0.504 4.827 4.320 0.006 0.000 0.280 6 K C -0.390 176.312 176.600 0.169 0.000 1.032 6 K CA -0.075 56.291 56.287 0.133 0.000 0.958 6 K CB 0.812 33.355 32.500 0.071 0.000 0.978 6 K HN 0.580 nan 8.250 nan 0.000 0.472 7 M N 2.452 122.106 119.600 0.090 0.000 2.055 7 M HA 0.256 4.739 4.480 0.006 0.000 0.347 7 M C 0.081 176.165 176.300 -0.359 0.000 1.123 7 M CA -0.222 54.950 55.300 -0.214 0.000 1.035 7 M CB 1.210 33.685 32.600 -0.208 0.000 1.484 7 M HN 0.895 nan 8.290 nan 0.000 0.428 8 G N 2.269 110.846 108.800 -0.372 0.000 3.039 8 G HA2 0.109 4.073 3.960 0.006 0.000 0.686 8 G HA3 0.109 4.073 3.960 0.006 0.000 0.686 8 G C -0.603 174.248 174.900 -0.082 0.000 1.066 8 G CA -0.558 44.450 45.100 -0.153 0.000 0.774 8 G HN 1.035 nan 8.290 nan 0.000 0.591 9 A N 1.699 124.463 122.820 -0.094 0.000 2.366 9 A HA 0.600 4.923 4.320 0.006 0.000 0.249 9 A C 1.429 178.978 177.584 -0.058 0.000 1.084 9 A CA 0.793 52.789 52.037 -0.067 0.000 0.794 9 A CB 0.258 19.208 19.000 -0.083 0.000 1.034 9 A HN 0.776 nan 8.150 nan 0.000 0.491 10 D N 0.703 121.080 120.400 -0.038 0.000 2.149 10 D HA -0.160 4.483 4.640 0.006 0.000 0.198 10 D C 2.234 178.505 176.300 -0.049 0.000 0.990 10 D CA 2.077 56.059 54.000 -0.031 0.000 0.839 10 D CB -0.304 40.484 40.800 -0.020 0.000 0.948 10 D HN 0.658 nan 8.370 nan 0.000 0.460 11 S N -0.933 114.725 115.700 -0.069 0.000 2.507 11 S HA 0.091 4.565 4.470 0.006 0.000 0.235 11 S C 1.835 176.354 174.600 -0.135 0.000 0.988 11 S CA 1.122 59.269 58.200 -0.089 0.000 0.944 11 S CB 0.103 63.247 63.200 -0.093 0.000 0.762 11 S HN 0.377 nan 8.310 nan 0.000 0.526 12 G N 0.543 109.246 108.800 -0.163 0.000 2.194 12 G HA2 -0.212 3.751 3.960 0.006 0.000 0.236 12 G HA3 -0.212 3.751 3.960 0.006 0.000 0.236 12 G C 0.007 174.596 174.900 -0.519 0.000 0.987 12 G CA -0.007 44.937 45.100 -0.261 0.000 0.635 12 G HN 0.525 nan 8.290 nan 0.000 0.520 13 L N 0.741 121.723 121.223 -0.402 0.000 2.514 13 L HA 0.304 4.648 4.340 0.006 0.000 0.280 13 L C 0.607 177.220 176.870 -0.429 0.000 1.223 13 L CA -0.258 54.300 54.840 -0.469 0.000 0.864 13 L CB 0.128 42.046 42.059 -0.235 0.000 1.118 13 L HN 0.049 nan 8.230 nan 0.000 0.494 14 F N 2.422 122.265 119.950 -0.179 0.000 2.605 14 F HA 0.307 4.837 4.527 0.006 0.000 0.352 14 F C 0.398 176.066 175.800 -0.219 0.000 1.236 14 F CA -0.222 57.614 58.000 -0.273 0.000 1.267 14 F CB -0.391 38.384 39.000 -0.376 0.000 1.632 14 F HN 0.443 nan 8.300 nan 0.000 0.639 15 Q N 0.759 120.492 119.800 -0.112 0.000 2.389 15 Q HA 0.486 4.829 4.340 0.006 0.000 0.277 15 Q C -1.170 174.713 176.000 -0.194 0.000 1.082 15 Q CA -0.980 54.761 55.803 -0.104 0.000 0.810 15 Q CB 2.473 31.194 28.738 -0.027 0.000 1.374 15 Q HN 0.185 nan 8.270 nan 0.000 0.422 16 F N 1.266 121.248 119.950 0.053 0.000 2.412 16 F HA 0.257 4.788 4.527 0.007 0.000 0.348 16 F C 0.476 176.322 175.800 0.075 0.000 1.102 16 F CA -0.029 58.038 58.000 0.110 0.000 1.196 16 F CB 0.869 40.006 39.000 0.229 0.000 1.144 16 F HN 0.407 nan 8.300 nan 0.000 0.541 17 E N 5.394 125.743 120.200 0.247 0.000 2.283 17 E HA 0.313 4.667 4.350 0.006 0.000 0.258 17 E C -2.785 173.880 176.600 0.108 0.000 0.893 17 E CA -2.399 54.081 56.400 0.132 0.000 0.798 17 E CB 1.752 31.493 29.700 0.070 0.000 1.242 17 E HN 0.181 nan 8.360 nan 0.000 0.414 18 P HA 0.132 nan 4.420 nan 0.000 0.278 18 P C -0.001 177.368 177.300 0.116 0.000 1.238 18 P CA -0.057 63.086 63.100 0.072 0.000 0.794 18 P CB 1.711 33.426 31.700 0.025 0.000 0.955 19 A N 3.098 125.983 122.820 0.109 0.000 2.014 19 A HA -0.025 4.298 4.320 0.006 0.000 0.218 19 A C 0.745 178.361 177.584 0.055 0.000 1.163 19 A CA 1.032 53.140 52.037 0.119 0.000 0.652 19 A CB -0.536 18.516 19.000 0.088 0.000 0.808 19 A HN 0.551 nan 8.150 nan 0.000 0.449 20 N N -0.393 118.320 118.700 0.022 0.000 2.407 20 N HA 0.529 5.273 4.740 0.006 0.000 0.277 20 N C -1.527 173.943 175.510 -0.067 0.000 0.995 20 N CA -0.087 52.957 53.050 -0.009 0.000 0.903 20 N CB 2.100 40.577 38.487 -0.017 0.000 1.218 20 N HN -0.062 nan 8.380 nan 0.000 0.487 21 V N 1.295 121.140 119.914 -0.116 0.000 2.709 21 V HA 0.487 4.611 4.120 0.006 0.000 0.308 21 V C -0.155 175.726 176.094 -0.355 0.000 1.062 21 V CA -0.559 61.562 62.300 -0.299 0.000 0.901 21 V CB 2.330 33.936 31.823 -0.361 0.000 1.003 21 V HN 0.578 nan 8.190 nan 0.000 0.425 22 T N 4.122 118.387 114.554 -0.482 0.000 2.824 22 T HA 0.693 5.047 4.350 0.006 0.000 0.280 22 T C -0.426 173.920 174.700 -0.591 0.000 0.995 22 T CA -0.445 61.408 62.100 -0.411 0.000 1.009 22 T CB 1.562 70.279 68.868 -0.252 0.000 0.955 22 T HN 0.779 nan 8.240 nan 0.000 0.452 23 V N -1.377 118.272 119.914 -0.442 0.000 2.914 23 V HA 0.959 5.082 4.120 0.006 0.000 0.314 23 V C -0.103 175.887 176.094 -0.173 0.000 1.084 23 V CA -1.072 61.021 62.300 -0.345 0.000 0.963 23 V CB 0.689 32.199 31.823 -0.523 0.000 1.025 23 V HN 1.128 nan 8.190 nan 0.000 0.432 24 H N 1.191 120.234 119.070 -0.045 0.000 2.472 24 H HA 0.822 5.381 4.556 0.006 0.000 0.335 24 H C -2.847 172.488 175.328 0.012 0.000 1.136 24 H CA -2.559 53.485 56.048 -0.006 0.000 1.264 24 H CB 1.110 30.889 29.762 0.029 0.000 1.486 24 H HN 0.839 nan 8.280 nan 0.000 0.517 25 P HA 0.133 nan 4.420 nan 0.000 0.261 25 P C 1.262 178.608 177.300 0.076 0.000 1.173 25 P CA 2.730 65.882 63.100 0.087 0.000 0.760 25 P CB 0.643 32.397 31.700 0.090 0.000 0.783 26 G N 1.896 110.754 108.800 0.097 0.000 2.234 26 G HA2 -0.183 3.780 3.960 0.006 0.000 0.235 26 G HA3 -0.183 3.780 3.960 0.006 0.000 0.235 26 G C 0.090 175.023 174.900 0.053 0.000 0.997 26 G CA -0.268 44.873 45.100 0.068 0.000 0.623 26 G HN 0.496 nan 8.290 nan 0.000 0.514 27 D N 1.015 121.453 120.400 0.064 0.000 2.360 27 D HA 0.568 5.211 4.640 0.006 0.000 0.242 27 D C 0.440 176.793 176.300 0.089 0.000 1.184 27 D CA 0.712 54.747 54.000 0.058 0.000 0.930 27 D CB 0.945 41.816 40.800 0.118 0.000 1.161 27 D HN 0.114 nan 8.370 nan 0.000 0.447 28 T N 0.236 114.815 114.554 0.042 0.000 2.856 28 T HA 0.482 4.835 4.350 0.006 0.000 0.283 28 T C -0.359 174.344 174.700 0.006 0.000 1.008 28 T CA -0.647 61.467 62.100 0.024 0.000 0.997 28 T CB 1.521 70.358 68.868 -0.053 0.000 0.992 28 T HN -0.033 nan 8.240 nan 0.000 0.454 29 V N 3.279 123.168 119.914 -0.041 0.000 2.459 29 V HA 0.556 4.680 4.120 0.006 0.000 0.295 29 V C -0.043 175.795 176.094 -0.426 0.000 1.029 29 V CA -0.800 61.319 62.300 -0.302 0.000 0.874 29 V CB 1.727 33.227 31.823 -0.539 0.000 0.985 29 V HN 0.729 nan 8.190 nan 0.000 0.438 30 K N 4.821 124.967 120.400 -0.422 0.000 2.483 30 K HA 0.335 4.658 4.320 0.006 0.000 0.256 30 K C -1.319 175.143 176.600 -0.229 0.000 0.961 30 K CA -0.544 55.603 56.287 -0.233 0.000 0.873 30 K CB 1.078 33.504 32.500 -0.124 0.000 1.107 30 K HN 0.651 nan 8.250 nan 0.000 0.432 31 W N 4.445 125.743 121.300 -0.003 0.000 2.351 31 W HA 0.362 5.025 4.660 0.004 0.000 0.311 31 W C -0.478 176.093 176.519 0.086 0.000 1.168 31 W CA -0.745 56.650 57.345 0.084 0.000 1.200 31 W CB 1.707 31.254 29.460 0.145 0.000 1.221 31 W HN 0.156 nan 8.180 nan 0.000 0.519 32 V N 3.765 123.848 119.914 0.282 0.000 2.638 32 V HA 0.134 4.257 4.120 0.006 0.000 0.306 32 V C 0.165 176.365 176.094 0.177 0.000 1.052 32 V CA -1.228 61.184 62.300 0.187 0.000 0.885 32 V CB 1.621 33.511 31.823 0.111 0.000 0.999 32 V HN 0.375 nan 8.190 nan 0.000 0.424 33 N N 3.087 121.887 118.700 0.167 0.000 2.411 33 N HA 0.048 4.791 4.740 0.006 0.000 0.261 33 N C 0.568 176.156 175.510 0.130 0.000 1.248 33 N CA 0.493 53.646 53.050 0.173 0.000 0.885 33 N CB 0.827 39.418 38.487 0.174 0.000 1.062 33 N HN 0.847 nan 8.380 nan 0.000 0.471 34 N N 1.777 120.547 118.700 0.118 0.000 2.820 34 N HA 0.124 4.867 4.740 0.006 0.000 0.236 34 N C -0.963 174.602 175.510 0.092 0.000 1.023 34 N CA 0.989 54.089 53.050 0.083 0.000 1.062 34 N CB 0.523 39.040 38.487 0.050 0.000 1.582 34 N HN 0.240 nan 8.380 nan 0.000 0.485 35 K N 0.859 121.330 120.400 0.118 0.000 2.464 35 K HA 0.347 4.671 4.320 0.006 0.000 0.253 35 K C -0.613 176.120 176.600 0.221 0.000 0.933 35 K CA -0.669 55.686 56.287 0.114 0.000 0.801 35 K CB 2.038 34.559 32.500 0.036 0.000 1.271 35 K HN 0.281 nan 8.250 nan 0.000 0.430 36 L N 1.229 122.540 121.223 0.147 0.000 3.632 36 L HA -0.192 4.151 4.340 0.006 0.000 0.510 36 L C -1.926 174.954 176.870 0.017 0.000 1.299 36 L CA -0.276 54.648 54.840 0.140 0.000 0.829 36 L CB -1.356 40.827 42.059 0.206 0.000 1.559 36 L HN 0.354 nan 8.230 nan 0.000 0.857 37 P HA 0.259 nan 4.420 nan 0.000 0.273 37 P C -2.201 174.908 177.300 -0.318 0.000 1.250 37 P CA -0.891 62.026 63.100 -0.305 0.000 0.793 37 P CB -0.031 31.623 31.700 -0.076 0.000 1.011 38 P HA 0.286 nan 4.420 nan 0.000 0.279 38 P C -0.653 176.224 177.300 -0.705 0.000 1.252 38 P CA 0.138 62.800 63.100 -0.730 0.000 0.811 38 P CB 0.907 31.833 31.700 -1.291 0.000 1.035 39 H N 0.694 119.658 119.070 -0.175 0.000 2.894 39 H HA 0.431 4.991 4.556 0.006 0.000 0.368 39 H C 0.130 175.400 175.328 -0.096 0.000 1.181 39 H CA -0.333 55.658 56.048 -0.095 0.000 1.146 39 H CB 2.276 32.035 29.762 -0.005 0.000 1.839 39 H HN 0.554 nan 8.280 nan 0.000 0.557 40 N N 0.178 118.929 118.700 0.086 0.000 3.157 40 N HA 0.374 5.118 4.740 0.006 0.000 0.291 40 N C -1.454 174.063 175.510 0.011 0.000 1.515 40 N CA -0.715 52.348 53.050 0.021 0.000 0.807 40 N CB 1.148 39.627 38.487 -0.013 0.000 1.672 40 N HN 0.379 nan 8.380 nan 0.000 0.592 41 I N 0.089 120.564 120.570 -0.157 0.000 2.476 41 I HA 0.388 4.561 4.170 0.006 0.000 0.281 41 I C -1.040 174.862 176.117 -0.358 0.000 1.040 41 I CA -0.185 60.901 61.300 -0.356 0.000 1.094 41 I CB 1.468 39.021 38.000 -0.746 0.000 1.219 41 I HN 0.380 nan 8.210 nan 0.000 0.450 42 L N 6.003 126.929 121.223 -0.495 0.000 2.319 42 L HA 0.542 4.885 4.340 0.006 0.000 0.281 42 L C -0.793 175.772 176.870 -0.508 0.000 1.005 42 L CA -0.565 53.969 54.840 -0.511 0.000 0.828 42 L CB 1.192 42.761 42.059 -0.816 0.000 1.227 42 L HN 0.314 nan 8.230 nan 0.000 0.415 43 F N 1.464 121.335 119.950 -0.131 0.000 2.412 43 F HA 0.125 4.657 4.527 0.008 0.000 0.348 43 F C 0.892 176.764 175.800 0.120 0.000 1.102 43 F CA -0.161 57.881 58.000 0.070 0.000 1.196 43 F CB 0.616 39.706 39.000 0.149 0.000 1.144 43 F HN 0.395 nan 8.300 nan 0.000 0.541 44 D N 3.458 124.060 120.400 0.337 0.000 2.325 44 D HA -0.018 4.625 4.640 0.006 0.000 0.251 44 D C 0.951 177.396 176.300 0.242 0.000 1.196 44 D CA -0.209 53.979 54.000 0.313 0.000 0.866 44 D CB 0.633 41.605 40.800 0.287 0.000 1.101 44 D HN 0.652 nan 8.370 nan 0.000 0.476 45 D N 3.590 124.103 120.400 0.188 0.000 2.263 45 D HA -0.195 4.448 4.640 0.006 0.000 0.208 45 D C 0.746 177.103 176.300 0.094 0.000 0.971 45 D CA 0.614 54.694 54.000 0.133 0.000 0.867 45 D CB 0.271 41.131 40.800 0.099 0.000 0.929 45 D HN 0.262 nan 8.370 nan 0.000 0.492 46 K N 0.067 120.522 120.400 0.091 0.000 2.459 46 K HA 0.051 4.375 4.320 0.006 0.000 0.193 46 K C 0.930 177.563 176.600 0.055 0.000 1.030 46 K CA 0.323 56.645 56.287 0.059 0.000 1.026 46 K CB 0.344 32.873 32.500 0.049 0.000 0.809 46 K HN 0.428 nan 8.250 nan 0.000 0.504 47 Q N 0.903 120.754 119.800 0.085 0.000 2.144 47 Q HA 0.143 4.486 4.340 0.006 0.000 0.305 47 Q C -0.424 175.621 176.000 0.075 0.000 0.876 47 Q CA -0.241 55.609 55.803 0.077 0.000 1.130 47 Q CB 1.081 29.880 28.738 0.102 0.000 1.267 47 Q HN 0.008 nan 8.270 nan 0.000 0.433 48 V N -3.763 116.154 119.914 0.006 0.000 3.074 48 V HA 0.732 4.855 4.120 0.006 0.000 0.314 48 V C -2.911 173.048 176.094 -0.226 0.000 1.117 48 V CA -3.149 59.037 62.300 -0.190 0.000 1.014 48 V CB 1.715 33.487 31.823 -0.086 0.000 1.057 48 V HN -0.063 nan 8.190 nan 0.000 0.438 49 P HA 0.293 nan 4.420 nan 0.000 0.265 49 P C 0.980 178.226 177.300 -0.090 0.000 1.193 49 P CA 1.908 64.895 63.100 -0.188 0.000 0.765 49 P CB 0.700 32.295 31.700 -0.175 0.000 0.823 50 G N 3.289 112.060 108.800 -0.048 0.000 2.175 50 G HA2 -0.202 3.762 3.960 0.006 0.000 0.265 50 G HA3 -0.202 3.762 3.960 0.006 0.000 0.265 50 G C 0.704 175.595 174.900 -0.015 0.000 0.979 50 G CA 0.611 45.697 45.100 -0.023 0.000 0.663 50 G HN 0.983 nan 8.290 nan 0.000 0.533 51 A N -1.508 121.301 122.820 -0.018 0.000 2.704 51 A HA -0.015 4.308 4.320 0.006 0.000 0.299 51 A C 1.200 178.792 177.584 0.014 0.000 1.507 51 A CA 1.989 54.029 52.037 0.004 0.000 0.776 51 A CB -1.807 17.199 19.000 0.010 0.000 1.027 51 A HN 2.334 nan 8.150 nan 0.000 0.475 52 S N -0.581 115.125 115.700 0.009 0.000 2.430 52 S HA 0.356 4.829 4.470 0.006 0.000 0.282 52 S C 1.368 175.989 174.600 0.035 0.000 1.186 52 S CA 0.138 58.346 58.200 0.014 0.000 1.060 52 S CB 0.379 63.582 63.200 0.004 0.000 0.966 52 S HN 0.499 nan 8.310 nan 0.000 0.501 53 K N 3.493 123.913 120.400 0.032 0.000 2.063 53 K HA -0.182 4.142 4.320 0.006 0.000 0.208 53 K C 1.961 178.581 176.600 0.033 0.000 1.048 53 K CA 1.743 58.055 56.287 0.041 0.000 0.928 53 K CB -0.115 32.403 32.500 0.031 0.000 0.713 53 K HN 0.830 nan 8.250 nan 0.000 0.442 54 E N 1.027 121.235 120.200 0.013 0.000 2.058 54 E HA -0.238 4.115 4.350 0.006 0.000 0.194 54 E C 2.022 178.621 176.600 -0.002 0.000 0.997 54 E CA 1.067 57.464 56.400 -0.004 0.000 0.801 54 E CB -0.010 29.674 29.700 -0.026 0.000 0.746 54 E HN 0.110 nan 8.360 nan 0.000 0.450 55 L N 0.659 121.888 121.223 0.010 0.000 2.027 55 L HA -0.035 4.309 4.340 0.006 0.000 0.206 55 L C 2.273 179.197 176.870 0.089 0.000 1.074 55 L CA 2.187 57.049 54.840 0.036 0.000 0.745 55 L CB -0.839 41.264 42.059 0.074 0.000 0.898 55 L HN 0.215 nan 8.230 nan 0.000 0.433 56 A N -0.895 121.993 122.820 0.113 0.000 1.902 56 A HA -0.208 4.116 4.320 0.006 0.000 0.217 56 A C 2.003 179.663 177.584 0.126 0.000 1.181 56 A CA 1.859 53.999 52.037 0.171 0.000 0.623 56 A CB -0.807 18.320 19.000 0.211 0.000 0.818 56 A HN 0.511 nan 8.150 nan 0.000 0.443 57 D N -0.579 119.868 120.400 0.077 0.000 2.144 57 D HA -0.130 4.513 4.640 0.006 0.000 0.200 57 D C 1.879 178.195 176.300 0.027 0.000 0.978 57 D CA 1.429 55.456 54.000 0.045 0.000 0.833 57 D CB -0.213 40.601 40.800 0.023 0.000 0.961 57 D HN 0.609 nan 8.370 nan 0.000 0.470 58 K N 0.470 120.885 120.400 0.025 0.000 2.057 58 K HA -0.066 4.257 4.320 0.006 0.000 0.207 58 K C 2.043 178.675 176.600 0.053 0.000 1.049 58 K CA 0.718 57.023 56.287 0.030 0.000 0.931 58 K CB -0.075 32.433 32.500 0.012 0.000 0.714 58 K HN 0.108 nan 8.250 nan 0.000 0.440 59 L N 0.952 122.171 121.223 -0.006 0.000 2.395 59 L HA 0.017 4.360 4.340 0.006 0.000 0.218 59 L C 0.662 177.578 176.870 0.077 0.000 1.130 59 L CA -0.092 54.662 54.840 -0.143 0.000 0.826 59 L CB 0.137 41.718 42.059 -0.797 0.000 0.941 59 L HN 0.016 nan 8.230 nan 0.000 0.451 60 S N -1.051 114.712 115.700 0.105 0.000 2.592 60 S HA 0.100 4.573 4.470 0.006 0.000 0.271 60 S C 0.042 174.527 174.600 -0.193 0.000 1.326 60 S CA -0.299 57.936 58.200 0.058 0.000 1.024 60 S CB 0.561 63.779 63.200 0.030 0.000 0.921 60 S HN 0.176 nan 8.310 nan 0.000 0.527 61 H N 1.974 120.747 119.070 -0.495 0.000 2.418 61 H HA 0.257 4.816 4.556 0.005 0.000 0.238 61 H C 0.944 176.067 175.328 -0.341 0.000 1.403 61 H CA -0.336 55.331 56.048 -0.634 0.000 1.419 61 H CB 0.096 29.163 29.762 -1.158 0.000 1.463 61 H HN 0.681 nan 8.280 nan 0.000 0.515 62 S N 2.280 117.846 115.700 -0.224 0.000 2.423 62 S HA -0.149 4.324 4.470 0.006 0.000 0.231 62 S C 1.126 175.678 174.600 -0.079 0.000 1.014 62 S CA 0.297 58.421 58.200 -0.126 0.000 0.965 62 S CB 0.029 63.165 63.200 -0.108 0.000 0.785 62 S HN 0.572 nan 8.310 nan 0.000 0.495 63 Q N 1.765 121.475 119.800 -0.150 0.000 2.337 63 Q HA 0.339 4.682 4.340 0.006 0.000 0.270 63 Q C -0.533 175.547 176.000 0.134 0.000 1.002 63 Q CA -0.078 55.708 55.803 -0.028 0.000 0.888 63 Q CB 0.178 28.861 28.738 -0.090 0.000 1.222 63 Q HN 0.528 nan 8.270 nan 0.000 0.400 64 L N 4.339 125.622 121.223 0.100 0.000 2.453 64 L HA 0.132 4.475 4.340 0.006 0.000 0.272 64 L C 0.237 177.167 176.870 0.101 0.000 1.182 64 L CA 0.297 55.150 54.840 0.021 0.000 0.858 64 L CB 0.281 42.279 42.059 -0.102 0.000 1.120 64 L HN 0.695 nan 8.230 nan 0.000 0.474 65 M N 3.280 122.863 119.600 -0.027 0.000 2.047 65 M HA 0.218 4.701 4.480 0.006 0.000 0.342 65 M C -0.128 176.146 176.300 -0.043 0.000 1.058 65 M CA -0.080 55.247 55.300 0.045 0.000 0.991 65 M CB 1.032 33.629 32.600 -0.004 0.000 1.474 65 M HN 0.446 nan 8.290 nan 0.000 0.419 66 F N -0.450 119.524 119.950 0.039 0.000 2.530 66 F HA 0.158 4.689 4.527 0.006 0.000 0.292 66 F C 1.263 177.087 175.800 0.040 0.000 1.109 66 F CA 0.202 58.217 58.000 0.025 0.000 1.450 66 F CB 0.482 39.493 39.000 0.017 0.000 1.114 66 F HN 0.368 nan 8.300 nan 0.000 0.560 67 S N 1.391 117.229 115.700 0.230 0.000 2.584 67 S HA 0.241 4.715 4.470 0.006 0.000 0.273 67 S C -2.373 172.302 174.600 0.126 0.000 1.311 67 S CA -1.182 57.115 58.200 0.161 0.000 1.034 67 S CB 0.662 63.941 63.200 0.132 0.000 0.939 67 S HN -0.204 nan 8.310 nan 0.000 0.513 68 P HA 0.148 nan 4.420 nan 0.000 0.264 68 P C 0.855 178.207 177.300 0.087 0.000 1.193 68 P CA 0.763 63.918 63.100 0.091 0.000 0.763 68 P CB 0.059 31.803 31.700 0.074 0.000 0.810 69 G N 1.798 110.653 108.800 0.091 0.000 2.166 69 G HA2 -0.330 3.634 3.960 0.006 0.000 0.260 69 G HA3 -0.330 3.634 3.960 0.006 0.000 0.260 69 G C 0.252 175.208 174.900 0.092 0.000 0.986 69 G CA 0.146 45.296 45.100 0.085 0.000 0.683 69 G HN 0.645 nan 8.290 nan 0.000 0.527 70 E N 0.871 121.133 120.200 0.104 0.000 2.452 70 E HA 0.422 4.775 4.350 0.006 0.000 0.261 70 E C 0.792 177.460 176.600 0.112 0.000 0.987 70 E CA 0.511 56.973 56.400 0.104 0.000 0.926 70 E CB 0.252 30.017 29.700 0.108 0.000 0.934 70 E HN 0.597 nan 8.360 nan 0.000 0.452 71 S N 3.626 119.395 115.700 0.116 0.000 2.600 71 S HA 0.499 4.973 4.470 0.006 0.000 0.300 71 S C -1.302 173.414 174.600 0.195 0.000 1.087 71 S CA -0.907 57.381 58.200 0.146 0.000 0.965 71 S CB 1.403 64.671 63.200 0.113 0.000 1.089 71 S HN 0.542 nan 8.310 nan 0.000 0.496 72 Y N 1.156 121.516 120.300 0.099 0.000 2.386 72 Y HA 0.579 5.132 4.550 0.006 0.000 0.334 72 Y C -1.058 174.997 175.900 0.258 0.000 1.002 72 Y CA -0.798 57.374 58.100 0.120 0.000 1.068 72 Y CB 1.382 39.821 38.460 -0.035 0.000 1.203 72 Y HN 1.028 nan 8.280 nan 0.000 0.443 73 E N 6.763 126.726 120.200 -0.394 0.000 2.393 73 E HA 0.731 5.084 4.350 0.006 0.000 0.273 73 E C -1.985 174.325 176.600 -0.484 0.000 0.918 73 E CA -1.182 54.979 56.400 -0.399 0.000 0.773 73 E CB 3.383 32.988 29.700 -0.159 0.000 1.275 73 E HN 0.703 nan 8.360 nan 0.000 0.451 74 I N 0.878 121.235 120.570 -0.355 0.000 2.752 74 I HA 0.298 4.472 4.170 0.006 0.000 0.295 74 I C -1.367 174.576 176.117 -0.289 0.000 1.219 74 I CA -0.431 60.678 61.300 -0.318 0.000 1.030 74 I CB 2.641 40.409 38.000 -0.386 0.000 1.259 74 I HN 0.644 nan 8.210 nan 0.000 0.423 75 T N 6.708 121.109 114.554 -0.255 0.000 2.799 75 T HA 0.402 4.756 4.350 0.006 0.000 0.286 75 T C -0.415 174.074 174.700 -0.352 0.000 0.973 75 T CA 0.028 62.034 62.100 -0.157 0.000 1.035 75 T CB 0.318 69.152 68.868 -0.056 0.000 0.932 75 T HN 0.219 nan 8.240 nan 0.000 0.469 76 F N 3.674 123.416 119.950 -0.348 0.000 2.652 76 F HA 0.214 4.743 4.527 0.003 0.000 0.352 76 F C 1.637 177.431 175.800 -0.009 0.000 1.259 76 F CA -0.696 57.034 58.000 -0.449 0.000 1.249 76 F CB -0.613 38.130 39.000 -0.428 0.000 1.628 76 F HN 0.539 nan 8.300 nan 0.000 0.654 77 S N -0.345 115.532 115.700 0.294 0.000 2.625 77 S HA 0.106 4.580 4.470 0.006 0.000 0.258 77 S C 1.455 176.238 174.600 0.306 0.000 1.256 77 S CA -0.434 57.924 58.200 0.263 0.000 0.983 77 S CB 0.641 63.960 63.200 0.199 0.000 1.032 77 S HN 0.357 nan 8.310 nan 0.000 0.572 78 S N 1.253 117.053 115.700 0.166 0.000 2.507 78 S HA -0.041 4.432 4.470 0.006 0.000 0.235 78 S C 0.899 175.551 174.600 0.087 0.000 0.988 78 S CA 0.834 59.109 58.200 0.124 0.000 0.944 78 S CB -0.653 62.589 63.200 0.070 0.000 0.762 78 S HN 0.855 nan 8.310 nan 0.000 0.526 79 D N 0.340 120.750 120.400 0.018 0.000 2.336 79 D HA 0.016 4.659 4.640 0.006 0.000 0.229 79 D C -0.395 175.712 176.300 -0.322 0.000 1.061 79 D CA -0.115 53.786 54.000 -0.166 0.000 0.875 79 D CB -0.534 40.101 40.800 -0.275 0.000 0.904 79 D HN 0.293 nan 8.370 nan 0.000 0.525 80 F N 2.097 122.090 119.950 0.073 0.000 2.308 80 F HA 0.349 4.879 4.527 0.006 0.000 0.370 80 F C -1.919 174.017 175.800 0.227 0.000 1.100 80 F CA -2.400 55.693 58.000 0.155 0.000 1.108 80 F CB 1.311 40.381 39.000 0.118 0.000 1.293 80 F HN -0.247 nan 8.300 nan 0.000 0.478 81 P HA 0.182 nan 4.420 nan 0.000 0.272 81 P C -0.438 177.057 177.300 0.324 0.000 1.240 81 P CA -0.423 62.832 63.100 0.259 0.000 0.791 81 P CB 0.749 32.541 31.700 0.155 0.000 0.978 82 A N 0.810 123.753 122.820 0.206 0.000 2.520 82 A HA 0.512 4.835 4.320 0.006 0.000 0.235 82 A C 0.843 178.529 177.584 0.171 0.000 1.065 82 A CA 1.091 53.236 52.037 0.181 0.000 0.764 82 A CB -1.093 17.971 19.000 0.106 0.000 1.002 82 A HN 0.921 nan 8.150 nan 0.000 0.502 83 G N -0.190 108.721 108.800 0.186 0.000 2.346 83 G HA2 0.502 4.465 3.960 0.006 0.000 0.294 83 G HA3 0.502 4.465 3.960 0.006 0.000 0.294 83 G C -0.344 174.670 174.900 0.189 0.000 1.294 83 G CA 0.026 45.193 45.100 0.112 0.000 0.962 83 G HN 1.947 nan 8.290 nan 0.000 0.508 84 T N -2.113 112.497 114.554 0.094 0.000 2.902 84 T HA 0.721 5.074 4.350 0.006 0.000 0.283 84 T C -1.161 173.636 174.700 0.161 0.000 1.009 84 T CA -0.540 61.678 62.100 0.196 0.000 1.051 84 T CB 1.852 70.793 68.868 0.121 0.000 0.999 84 T HN 0.820 nan 8.240 nan 0.000 0.474 85 Y N 0.526 120.976 120.300 0.250 0.000 2.349 85 Y HA 0.432 4.984 4.550 0.003 0.000 0.324 85 Y C 0.433 176.611 175.900 0.464 0.000 1.005 85 Y CA -0.874 57.477 58.100 0.418 0.000 1.240 85 Y CB 1.755 40.537 38.460 0.537 0.000 1.117 85 Y HN 0.743 nan 8.280 nan 0.000 0.463 86 T N 4.551 119.363 114.554 0.430 0.000 2.837 86 T HA 0.491 4.844 4.350 0.006 0.000 0.285 86 T C -0.858 173.925 174.700 0.139 0.000 0.984 86 T CA -0.414 61.818 62.100 0.221 0.000 1.049 86 T CB 0.306 69.250 68.868 0.126 0.000 0.947 86 T HN 0.512 nan 8.240 nan 0.000 0.472 87 Y N 0.972 121.136 120.300 -0.227 0.000 2.638 87 Y HA 0.811 5.364 4.550 0.006 0.000 0.339 87 Y C -1.154 174.644 175.900 -0.169 0.000 1.084 87 Y CA -1.948 55.824 58.100 -0.547 0.000 1.068 87 Y CB 1.163 38.710 38.460 -1.522 0.000 1.294 87 Y HN 0.737 nan 8.280 nan 0.000 0.480 88 Y N -1.222 119.033 120.300 -0.075 0.000 2.670 88 Y HA 0.630 5.184 4.550 0.006 0.000 0.334 88 Y C -1.366 174.688 175.900 0.257 0.000 1.185 88 Y CA -2.375 55.775 58.100 0.083 0.000 1.053 88 Y CB 0.844 39.326 38.460 0.037 0.000 1.298 88 Y HN 1.039 nan 8.280 nan 0.000 0.459 89 C N 2.307 121.896 119.300 0.481 0.000 2.285 89 C HA 0.786 5.249 4.460 0.006 0.000 0.335 89 C C 1.528 176.676 174.990 0.265 0.000 1.267 89 C CA 0.290 59.487 59.018 0.299 0.000 1.762 89 C CB -0.401 27.487 27.740 0.246 0.000 2.365 89 C HN 1.096 nan 8.230 nan 0.000 0.527 90 A N 6.925 129.833 122.820 0.147 0.000 1.877 90 A HA 0.059 4.382 4.320 0.006 0.000 0.216 90 A C -0.250 177.311 177.584 -0.039 0.000 1.186 90 A CA 1.606 53.739 52.037 0.161 0.000 0.620 90 A CB -1.673 17.393 19.000 0.110 0.000 0.822 90 A HN 0.755 nan 8.150 nan 0.000 0.443 91 P HA -0.158 nan 4.420 nan 0.000 0.216 91 P C 0.269 177.207 177.300 -0.603 0.000 1.150 91 P CA 1.575 64.364 63.100 -0.518 0.000 0.843 91 P CB -0.173 31.026 31.700 -0.836 0.000 0.787 92 H N -3.093 115.895 119.070 -0.137 0.000 2.581 92 H HA 0.290 4.849 4.556 0.006 0.000 0.275 92 H C 1.779 177.080 175.328 -0.045 0.000 1.126 92 H CA -0.403 55.529 56.048 -0.193 0.000 1.097 92 H CB 0.185 29.777 29.762 -0.283 0.000 1.626 92 H HN -0.071 nan 8.280 nan 0.000 0.565 93 R N 0.869 121.412 120.500 0.072 0.000 2.081 93 R HA -0.103 4.241 4.340 0.006 0.000 0.235 93 R C 2.221 178.527 176.300 0.010 0.000 1.131 93 R CA 1.515 57.652 56.100 0.062 0.000 0.960 93 R CB -0.394 29.897 30.300 -0.015 0.000 0.856 93 R HN 0.454 nan 8.270 nan 0.000 0.436 94 G N -0.512 108.284 108.800 -0.007 0.000 2.470 94 G HA2 -0.204 3.759 3.960 0.006 0.000 0.220 94 G HA3 -0.204 3.759 3.960 0.006 0.000 0.220 94 G C 1.248 176.163 174.900 0.025 0.000 1.121 94 G CA 0.652 45.748 45.100 -0.007 0.000 0.766 94 G HN 0.465 nan 8.290 nan 0.000 0.553 95 A N -0.572 122.283 122.820 0.058 0.000 2.251 95 A HA 0.492 4.816 4.320 0.006 0.000 0.209 95 A C 1.849 179.490 177.584 0.096 0.000 1.187 95 A CA 1.233 53.330 52.037 0.100 0.000 0.823 95 A CB -0.238 18.872 19.000 0.183 0.000 0.846 95 A HN 1.530 nan 8.150 nan 0.000 0.486 96 G N -1.338 107.509 108.800 0.078 0.000 2.131 96 G HA2 -0.216 3.748 3.960 0.006 0.000 0.201 96 G HA3 -0.216 3.748 3.960 0.006 0.000 0.201 96 G C 0.177 175.136 174.900 0.098 0.000 1.000 96 G CA 0.160 45.301 45.100 0.070 0.000 0.680 96 G HN 0.561 nan 8.290 nan 0.000 0.514 97 M N 1.679 121.357 119.600 0.130 0.000 2.775 97 M HA 0.512 4.996 4.480 0.006 0.000 0.313 97 M C 0.466 176.942 176.300 0.294 0.000 1.429 97 M CA -0.302 55.074 55.300 0.126 0.000 1.494 97 M CB 0.071 32.704 32.600 0.054 0.000 1.274 97 M HN 0.634 nan 8.290 nan 0.000 0.491 98 V N 1.356 121.434 119.914 0.274 0.000 3.078 98 V HA 1.119 5.242 4.120 0.006 0.000 0.311 98 V C -0.344 175.688 176.094 -0.103 0.000 1.138 98 V CA -0.409 61.958 62.300 0.112 0.000 1.007 98 V CB 1.550 33.388 31.823 0.025 0.000 1.045 98 V HN 0.690 nan 8.190 nan 0.000 0.432 99 G N 0.895 109.247 108.800 -0.748 0.000 2.687 99 G HA2 0.723 4.686 3.960 0.006 0.000 0.291 99 G HA3 0.723 4.686 3.960 0.006 0.000 0.291 99 G C -1.805 172.710 174.900 -0.642 0.000 1.420 99 G CA -0.887 43.713 45.100 -0.834 0.000 0.796 99 G HN 0.984 nan 8.290 nan 0.000 0.485 100 K N 0.029 120.335 120.400 -0.156 0.000 2.553 100 K HA 0.490 4.813 4.320 0.006 0.000 0.250 100 K C -1.392 175.350 176.600 0.238 0.000 0.953 100 K CA -0.732 55.622 56.287 0.111 0.000 0.800 100 K CB 1.680 34.211 32.500 0.053 0.000 1.243 100 K HN 0.275 nan 8.250 nan 0.000 0.435 101 I N 3.263 124.057 120.570 0.373 0.000 2.354 101 I HA 0.261 4.434 4.170 0.006 0.000 0.292 101 I C -0.050 176.149 176.117 0.136 0.000 0.989 101 I CA -0.493 60.905 61.300 0.164 0.000 1.188 101 I CB 1.459 39.532 38.000 0.122 0.000 1.342 101 I HN 0.569 nan 8.210 nan 0.000 0.457 102 T N 5.847 120.388 114.554 -0.022 0.000 2.758 102 T HA 0.442 4.796 4.350 0.006 0.000 0.285 102 T C 0.069 174.717 174.700 -0.087 0.000 0.981 102 T CA -0.387 61.725 62.100 0.020 0.000 0.965 102 T CB 1.530 70.391 68.868 -0.011 0.000 0.927 102 T HN 0.218 nan 8.240 nan 0.000 0.448 103 V N 3.745 123.671 119.914 0.020 0.000 2.406 103 V HA 0.238 4.361 4.120 0.006 0.000 0.272 103 V C 0.749 176.860 176.094 0.029 0.000 1.043 103 V CA -0.569 61.711 62.300 -0.034 0.000 0.915 103 V CB 1.251 33.133 31.823 0.099 0.000 0.988 103 V HN 0.826 nan 8.190 nan 0.000 0.466 104 E N 2.372 122.563 120.200 -0.015 0.000 2.371 104 E HA 0.661 5.015 4.350 0.006 0.000 0.257 104 E C 0.527 177.150 176.600 0.037 0.000 1.134 104 E CA 0.457 56.862 56.400 0.009 0.000 0.919 104 E CB 1.499 31.192 29.700 -0.012 0.000 1.025 104 E HN 1.502 nan 8.360 nan 0.000 0.438 105 G N 0.000 108.821 108.800 0.036 0.000 5.446 105 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 105 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 105 G CA 0.000 45.125 45.100 0.041 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925