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 2xg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.858 123.265 120.400 0.011 0.000 2.435 2 K HA 0.557 4.872 4.320 -0.008 0.000 0.251 2 K C -1.545 175.066 176.600 0.019 0.000 0.954 2 K CA -1.098 55.199 56.287 0.016 0.000 0.820 2 K CB 3.110 35.620 32.500 0.018 0.000 1.292 2 K HN 0.564 nan 8.250 nan 0.000 0.436 3 K N 2.685 123.100 120.400 0.024 0.000 2.185 3 K HA 0.390 4.706 4.320 -0.008 0.000 0.269 3 K C -0.923 175.703 176.600 0.043 0.000 0.987 3 K CA -0.463 55.841 56.287 0.029 0.000 0.865 3 K CB 0.727 33.244 32.500 0.028 0.000 1.090 3 K HN 0.501 nan 8.250 nan 0.000 0.450 4 I N 4.253 124.847 120.570 0.040 0.000 2.328 4 I HA 0.162 4.328 4.170 -0.008 0.000 0.287 4 I C -0.242 175.912 176.117 0.062 0.000 1.012 4 I CA -0.477 60.851 61.300 0.048 0.000 1.195 4 I CB 1.496 39.511 38.000 0.025 0.000 1.350 4 I HN 0.525 nan 8.210 nan 0.000 0.464 5 E N 5.786 126.052 120.200 0.110 0.000 2.146 5 E HA 0.589 4.934 4.350 -0.008 0.000 0.282 5 E C -0.569 176.104 176.600 0.122 0.000 0.989 5 E CA -0.609 55.874 56.400 0.138 0.000 0.799 5 E CB 1.921 31.755 29.700 0.224 0.000 1.088 5 E HN 0.653 nan 8.360 nan 0.000 0.397 6 A N 4.366 127.227 122.820 0.068 0.000 2.323 6 A HA 0.410 4.725 4.320 -0.008 0.000 0.305 6 A C -0.635 176.968 177.584 0.031 0.000 1.275 6 A CA -0.669 51.378 52.037 0.017 0.000 0.804 6 A CB 0.091 19.084 19.000 -0.012 0.000 1.152 6 A HN 0.506 nan 8.150 nan 0.000 0.487 7 I N 4.158 124.753 120.570 0.041 0.000 2.352 7 I HA 0.407 4.572 4.170 -0.008 0.000 0.290 7 I C 0.360 176.476 176.117 -0.002 0.000 1.036 7 I CA 0.293 61.623 61.300 0.050 0.000 1.336 7 I CB 0.511 38.576 38.000 0.109 0.000 1.407 7 I HN 0.654 nan 8.210 nan 0.000 0.497 8 I N 2.849 123.410 120.570 -0.015 0.000 3.264 8 I HA 0.650 4.816 4.170 -0.008 0.000 0.315 8 I C -0.650 175.426 176.117 -0.067 0.000 1.154 8 I CA -1.431 59.834 61.300 -0.059 0.000 0.962 8 I CB 1.805 39.752 38.000 -0.088 0.000 1.265 8 I HN 0.316 nan 8.210 nan 0.000 0.463 9 R N 1.992 122.410 120.500 -0.135 0.000 2.389 9 R HA 0.273 4.609 4.340 -0.008 0.000 0.295 9 R C -1.951 174.236 176.300 -0.189 0.000 1.075 9 R CA -1.240 54.773 56.100 -0.145 0.000 1.005 9 R CB 0.326 30.486 30.300 -0.233 0.000 0.987 9 R HN 0.450 nan 8.270 nan 0.000 0.452 10 P HA -0.217 nan 4.420 nan 0.000 0.216 10 P C 0.905 178.202 177.300 -0.005 0.000 1.153 10 P CA 1.354 64.454 63.100 -0.000 0.000 0.858 10 P CB -0.036 31.708 31.700 0.074 0.000 0.789 11 F N -0.958 119.003 119.950 0.018 0.000 2.546 11 F HA 0.064 4.586 4.527 -0.007 0.000 0.298 11 F C 1.400 177.207 175.800 0.012 0.000 1.120 11 F CA 0.881 58.890 58.000 0.015 0.000 1.456 11 F CB -0.974 38.034 39.000 0.014 0.000 1.088 11 F HN -0.272 nan 8.300 nan 0.000 0.572 12 K N 0.949 120.962 120.400 -0.644 0.000 2.459 12 K HA 0.048 4.363 4.320 -0.008 0.000 0.193 12 K C 1.895 178.390 176.600 -0.175 0.000 1.030 12 K CA 0.281 56.294 56.287 -0.457 0.000 1.026 12 K CB -0.434 31.739 32.500 -0.546 0.000 0.809 12 K HN 0.377 nan 8.250 nan 0.000 0.504 13 L N 2.146 123.303 121.223 -0.109 0.000 1.978 13 L HA -0.268 4.067 4.340 -0.008 0.000 0.218 13 L C 1.205 178.060 176.870 -0.025 0.000 1.075 13 L CA 2.111 56.922 54.840 -0.048 0.000 0.767 13 L CB -0.658 41.392 42.059 -0.015 0.000 0.890 13 L HN 0.107 nan 8.230 nan 0.000 0.434 14 D N -0.766 119.633 120.400 -0.001 0.000 2.123 14 D HA -0.232 4.404 4.640 -0.008 0.000 0.196 14 D C 2.176 178.479 176.300 0.004 0.000 0.992 14 D CA 1.603 55.610 54.000 0.012 0.000 0.833 14 D CB -0.072 40.748 40.800 0.034 0.000 0.954 14 D HN 0.570 nan 8.370 nan 0.000 0.455 15 E N -0.103 120.096 120.200 -0.002 0.000 2.106 15 E HA -0.138 4.207 4.350 -0.008 0.000 0.192 15 E C 1.920 178.508 176.600 -0.019 0.000 0.984 15 E CA 0.638 57.036 56.400 -0.005 0.000 0.806 15 E CB 0.212 29.909 29.700 -0.005 0.000 0.750 15 E HN 0.065 nan 8.360 nan 0.000 0.458 16 V N 1.525 121.418 119.914 -0.035 0.000 2.270 16 V HA -0.248 3.867 4.120 -0.008 0.000 0.245 16 V C 2.513 178.596 176.094 -0.019 0.000 1.043 16 V CA 1.977 64.257 62.300 -0.034 0.000 1.014 16 V CB -0.618 31.177 31.823 -0.047 0.000 0.645 16 V HN 0.278 nan 8.190 nan 0.000 0.447 17 K N 0.132 120.523 120.400 -0.015 0.000 2.077 17 K HA -0.256 4.060 4.320 -0.008 0.000 0.213 17 K C 2.109 178.707 176.600 -0.003 0.000 1.051 17 K CA 2.305 58.588 56.287 -0.007 0.000 0.929 17 K CB -0.386 32.113 32.500 -0.002 0.000 0.715 17 K HN 0.438 nan 8.250 nan 0.000 0.451 18 I N 0.831 121.400 120.570 -0.002 0.000 2.127 18 I HA -0.295 3.871 4.170 -0.008 0.000 0.241 18 I C 2.593 178.709 176.117 -0.002 0.000 1.075 18 I CA 1.316 62.617 61.300 0.001 0.000 1.334 18 I CB -0.446 37.556 38.000 0.004 0.000 1.040 18 I HN 0.288 nan 8.210 nan 0.000 0.405 19 A N 0.942 123.759 122.820 -0.005 0.000 1.873 19 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 19 A C 2.202 179.783 177.584 -0.006 0.000 1.193 19 A CA 1.551 53.584 52.037 -0.006 0.000 0.629 19 A CB -0.803 18.191 19.000 -0.011 0.000 0.826 19 A HN 0.319 nan 8.150 nan 0.000 0.447 20 L N -0.335 120.884 121.223 -0.007 0.000 2.046 20 L HA -0.128 4.208 4.340 -0.008 0.000 0.208 20 L C 2.649 179.517 176.870 -0.002 0.000 1.077 20 L CA 1.436 56.273 54.840 -0.005 0.000 0.747 20 L CB -1.458 40.598 42.059 -0.005 0.000 0.896 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 V N 0.252 120.166 119.914 -0.001 0.000 2.515 21 V HA -0.228 3.887 4.120 -0.008 0.000 0.250 21 V C 2.181 178.275 176.094 0.000 0.000 1.058 21 V CA 1.294 63.594 62.300 0.000 0.000 1.064 21 V CB -0.580 31.244 31.823 0.002 0.000 0.675 21 V HN 0.467 nan 8.190 nan 0.000 0.461 22 N N 0.702 119.402 118.700 -0.000 0.000 2.396 22 N HA -0.017 4.718 4.740 -0.008 0.000 0.180 22 N C 1.531 177.040 175.510 -0.000 0.000 1.028 22 N CA 1.275 54.325 53.050 0.000 0.000 0.893 22 N CB -0.288 38.199 38.487 -0.000 0.000 0.967 22 N HN 0.490 nan 8.380 nan 0.000 0.440 23 A N 0.076 122.895 122.820 -0.001 0.000 2.302 23 A HA 0.417 4.732 4.320 -0.008 0.000 0.219 23 A C 1.277 178.860 177.584 -0.000 0.000 1.243 23 A CA 0.381 52.417 52.037 -0.001 0.000 0.856 23 A CB -0.681 18.317 19.000 -0.002 0.000 0.893 23 A HN 0.233 nan 8.150 nan 0.000 0.491 24 G N 0.039 108.840 108.800 0.000 0.000 2.323 24 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.292 24 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.292 24 G C -0.038 174.863 174.900 0.001 0.000 1.040 24 G CA 0.369 45.469 45.100 0.001 0.000 0.942 24 G HN 0.403 nan 8.290 nan 0.000 0.506 25 I N 1.789 122.360 120.570 0.001 0.000 2.395 25 I HA 0.152 4.318 4.170 -0.008 0.000 0.282 25 I C 1.757 177.875 176.117 0.002 0.000 1.107 25 I CA -0.258 61.042 61.300 0.001 0.000 1.210 25 I CB 0.460 38.460 38.000 0.000 0.000 1.456 25 I HN 0.196 nan 8.210 nan 0.000 0.504 26 V N 2.349 122.264 119.914 0.002 0.000 2.788 26 V HA 0.221 4.336 4.120 -0.008 0.000 0.251 26 V C 1.147 177.243 176.094 0.003 0.000 1.068 26 V CA 0.817 63.119 62.300 0.003 0.000 1.090 26 V CB -0.405 31.420 31.823 0.003 0.000 0.710 26 V HN 0.593 nan 8.190 nan 0.000 0.467 27 G N 2.960 111.763 108.800 0.003 0.000 2.857 27 G HA2 0.607 4.562 3.960 -0.008 0.000 0.326 27 G HA3 0.607 4.562 3.960 -0.008 0.000 0.326 27 G C -0.288 174.615 174.900 0.005 0.000 0.950 27 G CA -0.404 44.698 45.100 0.004 0.000 1.400 27 G HN 0.627 nan 8.290 nan 0.000 0.473 28 M N 1.020 120.623 119.600 0.005 0.000 2.530 28 M HA 0.790 5.265 4.480 -0.008 0.000 0.307 28 M C -1.290 175.014 176.300 0.006 0.000 1.161 28 M CA -0.703 54.600 55.300 0.006 0.000 0.903 28 M CB 2.627 35.230 32.600 0.004 0.000 1.711 28 M HN 0.119 nan 8.290 nan 0.000 0.451 29 T N 1.703 116.262 114.554 0.008 0.000 2.876 29 T HA 0.705 5.050 4.350 -0.008 0.000 0.289 29 T C -1.639 173.067 174.700 0.010 0.000 1.014 29 T CA -0.478 61.627 62.100 0.008 0.000 0.986 29 T CB 1.654 70.527 68.868 0.008 0.000 1.021 29 T HN 0.636 nan 8.240 nan 0.000 0.458 30 V N 4.512 124.432 119.914 0.010 0.000 2.604 30 V HA 0.797 4.912 4.120 -0.008 0.000 0.305 30 V C -0.096 176.006 176.094 0.013 0.000 1.043 30 V CA -0.623 61.684 62.300 0.012 0.000 0.888 30 V CB 2.013 33.842 31.823 0.010 0.000 0.995 30 V HN 1.125 nan 8.190 nan 0.000 0.429 31 S N 2.931 118.640 115.700 0.016 0.000 2.599 31 S HA 0.670 5.135 4.470 -0.008 0.000 0.287 31 S C -0.963 173.650 174.600 0.020 0.000 1.105 31 S CA -0.995 57.215 58.200 0.015 0.000 0.899 31 S CB 2.123 65.331 63.200 0.013 0.000 1.100 31 S HN 0.656 nan 8.310 nan 0.000 0.482 32 E N 1.091 121.302 120.200 0.019 0.000 2.130 32 E HA 0.529 4.874 4.350 -0.008 0.000 0.284 32 E C -0.109 176.506 176.600 0.025 0.000 1.018 32 E CA -0.791 55.624 56.400 0.024 0.000 0.817 32 E CB 1.474 31.187 29.700 0.022 0.000 1.078 32 E HN 0.621 nan 8.360 nan 0.000 0.396 33 V N 0.514 120.452 119.914 0.039 0.000 3.155 33 V HA 0.653 4.768 4.120 -0.008 0.000 0.313 33 V C -0.659 175.478 176.094 0.072 0.000 1.162 33 V CA -1.218 61.110 62.300 0.046 0.000 1.048 33 V CB 2.269 34.126 31.823 0.057 0.000 1.092 33 V HN 0.509 nan 8.190 nan 0.000 0.447 34 R N 0.641 121.197 120.500 0.093 0.000 2.599 34 R HA 0.722 5.057 4.340 -0.008 0.000 0.295 34 R C -0.178 176.279 176.300 0.261 0.000 0.963 34 R CA -0.066 56.136 56.100 0.170 0.000 0.883 34 R CB 2.118 32.519 30.300 0.169 0.000 1.171 34 R HN 1.192 nan 8.270 nan 0.000 0.450 35 G N 1.516 110.484 108.800 0.280 0.000 2.432 35 G HA2 0.498 4.454 3.960 -0.008 0.000 0.331 35 G HA3 0.498 4.454 3.960 -0.008 0.000 0.331 35 G C -1.149 173.943 174.900 0.321 0.000 1.170 35 G CA -0.337 44.940 45.100 0.295 0.000 0.943 35 G HN 0.337 nan 8.290 nan 0.000 0.483 36 F N 0.214 120.213 119.950 0.080 0.000 2.362 36 F HA 0.676 5.200 4.527 -0.006 0.000 0.311 36 F C 0.805 176.549 175.800 -0.093 0.000 1.161 36 F CA -0.309 57.597 58.000 -0.157 0.000 1.085 36 F CB 2.000 40.924 39.000 -0.127 0.000 1.311 36 F HN 0.678 nan 8.300 nan 0.000 0.524 37 G N 0.824 109.169 108.800 -0.759 0.000 3.876 37 G HA2 0.530 4.486 3.960 -0.008 0.000 0.249 37 G HA3 0.530 4.486 3.960 -0.008 0.000 0.249 37 G C -0.575 173.413 174.900 -1.519 0.000 3.894 37 G CA 0.195 44.015 45.100 -2.133 0.000 0.527 37 G HN 1.071 nan 8.290 nan 0.000 0.244 38 R N -0.131 119.932 120.500 -0.729 0.000 3.812 38 R HA 0.453 4.788 4.340 -0.008 0.000 0.036 38 R C 0.829 176.988 176.300 -0.235 0.000 0.803 38 R CA 1.301 57.176 56.100 -0.375 0.000 2.637 38 R CB -0.287 29.851 30.300 -0.269 0.000 1.197 38 R HN 0.859 nan 8.270 nan 0.000 0.488 39 Q N 0.821 120.503 119.800 -0.197 0.000 2.074 39 Q HA 0.452 4.787 4.340 -0.008 0.000 0.265 39 Q C -0.146 175.783 176.000 -0.118 0.000 0.855 39 Q CA 0.822 56.505 55.803 -0.201 0.000 1.083 39 Q CB 0.685 29.274 28.738 -0.249 0.000 1.260 39 Q HN 0.885 nan 8.270 nan 0.000 0.427 40 K N -1.388 118.959 120.400 -0.089 0.000 2.450 40 K HA 0.868 5.183 4.320 -0.008 0.000 0.248 40 K C 1.006 177.566 176.600 -0.068 0.000 1.056 40 K CA -0.285 55.950 56.287 -0.087 0.000 0.974 40 K CB -0.119 32.339 32.500 -0.070 0.000 1.334 40 K HN 0.650 nan 8.250 nan 0.000 0.516 41 G N -1.312 107.451 108.800 -0.062 0.000 2.232 41 G HA2 -0.181 3.775 3.960 -0.008 0.000 0.226 41 G HA3 -0.181 3.775 3.960 -0.008 0.000 0.226 41 G C 0.127 174.990 174.900 -0.062 0.000 0.996 41 G CA 0.369 45.438 45.100 -0.053 0.000 0.626 41 G HN 0.706 nan 8.290 nan 0.000 0.509 42 Q N 0.979 120.735 119.800 -0.072 0.000 2.281 42 Q HA 0.561 4.896 4.340 -0.008 0.000 0.267 42 Q C 0.190 176.132 176.000 -0.097 0.000 1.053 42 Q CA 1.359 57.112 55.803 -0.083 0.000 0.905 42 Q CB 1.189 29.881 28.738 -0.078 0.000 1.195 42 Q HN 0.446 nan 8.270 nan 0.000 0.398 43 T N 2.733 117.210 114.554 -0.130 0.000 4.445 43 T HA 0.295 4.640 4.350 -0.008 0.000 0.365 43 T C -1.409 173.165 174.700 -0.209 0.000 0.885 43 T CA -0.605 61.402 62.100 -0.155 0.000 0.987 43 T CB 0.234 69.046 68.868 -0.094 0.000 1.150 43 T HN 0.609 nan 8.240 nan 0.000 0.464 44 E N 2.244 122.216 120.200 -0.381 0.000 2.450 44 E HA 0.733 5.078 4.350 -0.008 0.000 0.272 44 E C -0.546 175.812 176.600 -0.404 0.000 0.967 44 E CA -1.327 54.827 56.400 -0.410 0.000 0.818 44 E CB 2.331 31.720 29.700 -0.519 0.000 1.401 44 E HN 0.777 nan 8.360 nan 0.000 0.450 45 R N -0.496 119.916 120.500 -0.147 0.000 2.888 45 R HA 0.526 4.862 4.340 -0.008 0.000 0.264 45 R C -0.570 175.956 176.300 0.376 0.000 1.045 45 R CA -0.615 55.554 56.100 0.114 0.000 0.962 45 R CB 0.841 31.188 30.300 0.077 0.000 1.210 45 R HN 0.790 nan 8.270 nan 0.000 0.479 46 Y N -0.540 119.914 120.300 0.256 0.000 2.449 46 Y HA 0.386 4.932 4.550 -0.007 0.000 0.283 46 Y C -0.523 175.434 175.900 0.094 0.000 1.079 46 Y CA -0.340 57.880 58.100 0.201 0.000 1.099 46 Y CB 1.262 39.844 38.460 0.204 0.000 1.354 46 Y HN 0.608 nan 8.280 nan 0.000 0.569 47 R N 1.240 121.743 120.500 0.006 0.000 2.980 47 R HA 0.403 4.739 4.340 -0.008 0.000 0.211 47 R C -0.665 175.666 176.300 0.052 0.000 1.542 47 R CA 0.163 56.253 56.100 -0.018 0.000 0.924 47 R CB 0.312 30.529 30.300 -0.138 0.000 1.492 47 R HN 0.688 nan 8.270 nan 0.000 0.436 48 G N 1.638 110.498 108.800 0.100 0.000 2.684 48 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.229 48 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.229 48 G C -0.201 174.765 174.900 0.109 0.000 0.927 48 G CA 0.342 45.495 45.100 0.089 0.000 1.147 48 G HN 0.637 nan 8.290 nan 0.000 0.402 49 S N 0.443 116.222 115.700 0.132 0.000 2.686 49 S HA 0.713 5.179 4.470 -0.008 0.000 0.270 49 S C 0.565 175.288 174.600 0.205 0.000 1.194 49 S CA 0.305 58.585 58.200 0.134 0.000 0.990 49 S CB 0.649 63.916 63.200 0.111 0.000 1.029 49 S HN 1.048 nan 8.310 nan 0.000 0.560 50 E N 0.265 120.570 120.200 0.176 0.000 2.212 50 E HA 0.607 4.952 4.350 -0.008 0.000 0.270 50 E C -0.971 175.761 176.600 0.220 0.000 0.956 50 E CA -0.710 55.804 56.400 0.190 0.000 0.825 50 E CB 0.665 30.404 29.700 0.064 0.000 1.167 50 E HN 0.634 nan 8.360 nan 0.000 0.400 51 Y N -1.932 118.395 120.300 0.044 0.000 2.655 51 Y HA 0.795 5.340 4.550 -0.008 0.000 0.336 51 Y C -0.771 175.144 175.900 0.025 0.000 1.154 51 Y CA -1.252 56.867 58.100 0.031 0.000 1.055 51 Y CB 1.650 40.124 38.460 0.023 0.000 1.295 51 Y HN 0.616 nan 8.280 nan 0.000 0.465 52 T N 1.027 115.649 114.554 0.112 0.000 2.887 52 T HA 0.620 4.966 4.350 -0.008 0.000 0.288 52 T C -1.941 172.869 174.700 0.184 0.000 1.021 52 T CA -0.662 61.454 62.100 0.027 0.000 1.000 52 T CB 1.392 70.266 68.868 0.009 0.000 1.034 52 T HN 0.972 nan 8.240 nan 0.000 0.467 53 V N 4.765 124.751 119.914 0.120 0.000 2.444 53 V HA 0.516 4.632 4.120 -0.008 0.000 0.294 53 V C 0.453 176.580 176.094 0.054 0.000 1.022 53 V CA -0.230 62.170 62.300 0.167 0.000 0.850 53 V CB 1.556 33.512 31.823 0.223 0.000 0.992 53 V HN 1.095 nan 8.190 nan 0.000 0.426 54 E N 4.609 124.840 120.200 0.052 0.000 2.340 54 E HA 0.171 4.517 4.350 -0.008 0.000 0.194 54 E C -0.684 175.731 176.600 -0.307 0.000 0.996 54 E CA 0.580 56.882 56.400 -0.163 0.000 0.869 54 E CB 0.490 30.116 29.700 -0.124 0.000 0.835 54 E HN 0.677 nan 8.360 nan 0.000 0.493 55 F N 1.417 121.453 119.950 0.145 0.000 2.382 55 F HA 0.344 4.867 4.527 -0.007 0.000 0.361 55 F C -0.342 175.514 175.800 0.093 0.000 1.109 55 F CA -0.728 57.358 58.000 0.144 0.000 1.031 55 F CB 0.954 40.037 39.000 0.138 0.000 1.234 55 F HN -0.241 nan 8.300 nan 0.000 0.445 56 L N 3.454 124.802 121.223 0.209 0.000 2.309 56 L HA 0.378 4.713 4.340 -0.008 0.000 0.282 56 L C 0.241 177.195 176.870 0.139 0.000 1.036 56 L CA -1.110 53.815 54.840 0.141 0.000 0.806 56 L CB 0.918 43.026 42.059 0.082 0.000 1.220 56 L HN 0.434 nan 8.230 nan 0.000 0.429 57 Q N 3.069 122.939 119.800 0.118 0.000 2.239 57 Q HA 0.054 4.390 4.340 -0.008 0.000 0.286 57 Q C -0.673 175.381 176.000 0.089 0.000 1.102 57 Q CA 0.794 56.656 55.803 0.099 0.000 0.936 57 Q CB 0.746 29.537 28.738 0.087 0.000 1.127 57 Q HN 0.408 nan 8.270 nan 0.000 0.380 58 K N 1.781 122.230 120.400 0.082 0.000 2.395 58 K HA 0.624 4.939 4.320 -0.008 0.000 0.245 58 K C -0.808 175.822 176.600 0.050 0.000 1.017 58 K CA -0.610 55.715 56.287 0.063 0.000 0.852 58 K CB 1.544 34.086 32.500 0.071 0.000 1.311 58 K HN 0.381 nan 8.250 nan 0.000 0.452 59 L N 1.340 122.582 121.223 0.031 0.000 2.346 59 L HA 0.504 4.839 4.340 -0.008 0.000 0.276 59 L C -0.683 176.203 176.870 0.027 0.000 1.006 59 L CA -0.863 53.992 54.840 0.024 0.000 0.817 59 L CB 1.971 44.035 42.059 0.008 0.000 1.272 59 L HN 0.460 nan 8.230 nan 0.000 0.421 60 K N 4.186 124.606 120.400 0.034 0.000 2.334 60 K HA 0.452 4.767 4.320 -0.008 0.000 0.265 60 K C -1.044 175.574 176.600 0.031 0.000 1.039 60 K CA -0.476 55.837 56.287 0.044 0.000 0.920 60 K CB 0.783 33.316 32.500 0.054 0.000 1.160 60 K HN 0.531 nan 8.250 nan 0.000 0.451 61 L N 3.971 125.209 121.223 0.025 0.000 2.319 61 L HA 0.211 4.547 4.340 -0.008 0.000 0.280 61 L C -0.092 176.795 176.870 0.029 0.000 1.099 61 L CA 0.094 54.945 54.840 0.018 0.000 0.828 61 L CB 0.967 43.029 42.059 0.006 0.000 1.150 61 L HN 0.643 nan 8.230 nan 0.000 0.442 62 E N 5.470 125.684 120.200 0.024 0.000 2.165 62 E HA 0.530 4.876 4.350 -0.008 0.000 0.266 62 E C -0.978 175.633 176.600 0.018 0.000 0.889 62 E CA -0.477 55.938 56.400 0.026 0.000 0.756 62 E CB 2.290 32.004 29.700 0.023 0.000 1.131 62 E HN 0.448 nan 8.360 nan 0.000 0.411 63 I N -0.209 120.373 120.570 0.019 0.000 2.865 63 I HA 0.665 4.831 4.170 -0.008 0.000 0.302 63 I C -0.795 175.331 176.117 0.015 0.000 1.140 63 I CA -1.228 60.080 61.300 0.014 0.000 1.021 63 I CB 1.960 39.966 38.000 0.009 0.000 1.233 63 I HN 0.264 nan 8.210 nan 0.000 0.427 64 V N 3.797 123.718 119.914 0.012 0.000 2.555 64 V HA 0.905 5.021 4.120 -0.008 0.000 0.302 64 V C -0.278 175.822 176.094 0.009 0.000 1.038 64 V CA -0.361 61.946 62.300 0.011 0.000 0.887 64 V CB 1.094 32.923 31.823 0.010 0.000 0.991 64 V HN 0.965 nan 8.190 nan 0.000 0.434 65 V N 1.329 121.248 119.914 0.009 0.000 3.181 65 V HA 0.787 4.902 4.120 -0.008 0.000 0.308 65 V C -0.479 175.619 176.094 0.007 0.000 1.214 65 V CA -0.875 61.429 62.300 0.007 0.000 1.053 65 V CB 1.870 33.697 31.823 0.006 0.000 1.069 65 V HN 0.931 nan 8.190 nan 0.000 0.441 66 E N 0.970 121.174 120.200 0.005 0.000 2.373 66 E HA 0.282 4.627 4.350 -0.008 0.000 0.263 66 E C 0.191 176.795 176.600 0.005 0.000 1.073 66 E CA 0.010 56.413 56.400 0.005 0.000 0.894 66 E CB 0.737 30.439 29.700 0.004 0.000 1.008 66 E HN 0.778 nan 8.360 nan 0.000 0.420 67 D N 1.405 121.809 120.400 0.005 0.000 2.149 67 D HA -0.196 4.439 4.640 -0.008 0.000 0.198 67 D C 1.585 177.888 176.300 0.004 0.000 0.990 67 D CA 1.628 55.632 54.000 0.006 0.000 0.839 67 D CB -0.241 40.562 40.800 0.006 0.000 0.948 67 D HN 0.495 nan 8.370 nan 0.000 0.460 68 A N 0.644 123.466 122.820 0.003 0.000 1.902 68 A HA -0.230 4.085 4.320 -0.008 0.000 0.217 68 A C 2.066 179.651 177.584 0.002 0.000 1.181 68 A CA 1.406 53.444 52.037 0.002 0.000 0.623 68 A CB -0.597 18.404 19.000 0.002 0.000 0.818 68 A HN 0.229 nan 8.150 nan 0.000 0.443 69 Q N -0.432 119.369 119.800 0.002 0.000 2.297 69 Q HA -0.042 4.293 4.340 -0.008 0.000 0.204 69 Q C 2.018 178.019 176.000 0.001 0.000 0.962 69 Q CA 0.955 56.759 55.803 0.001 0.000 0.879 69 Q CB -0.315 28.424 28.738 0.002 0.000 0.947 69 Q HN 0.506 nan 8.270 nan 0.000 0.462 70 V N 1.771 121.686 119.914 0.002 0.000 2.220 70 V HA -0.341 3.775 4.120 -0.008 0.000 0.250 70 V C 1.538 177.631 176.094 -0.002 0.000 1.056 70 V CA 2.346 64.647 62.300 0.002 0.000 1.016 70 V CB -0.591 31.235 31.823 0.005 0.000 0.639 70 V HN 0.350 nan 8.190 nan 0.000 0.446 71 D N -0.389 120.010 120.400 -0.002 0.000 2.149 71 D HA -0.166 4.469 4.640 -0.008 0.000 0.194 71 D C 2.250 178.546 176.300 -0.006 0.000 1.001 71 D CA 1.994 55.991 54.000 -0.005 0.000 0.849 71 D CB -0.503 40.295 40.800 -0.003 0.000 0.939 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 T N -0.005 114.546 114.554 -0.005 0.000 2.668 72 T HA -0.093 4.252 4.350 -0.008 0.000 0.262 72 T C 2.257 176.952 174.700 -0.007 0.000 1.045 72 T CA 1.112 63.209 62.100 -0.006 0.000 1.152 72 T CB -0.519 68.347 68.868 -0.004 0.000 0.864 72 T HN -0.041 nan 8.240 nan 0.000 0.419 73 V N 1.633 121.543 119.914 -0.006 0.000 2.324 73 V HA -0.199 3.916 4.120 -0.008 0.000 0.250 73 V C 2.399 178.486 176.094 -0.012 0.000 1.060 73 V CA 1.541 63.837 62.300 -0.007 0.000 1.042 73 V CB -0.760 31.061 31.823 -0.004 0.000 0.650 73 V HN 0.468 nan 8.190 nan 0.000 0.450 74 I N 0.176 120.738 120.570 -0.013 0.000 2.127 74 I HA -0.255 3.910 4.170 -0.008 0.000 0.241 74 I C 2.352 178.455 176.117 -0.023 0.000 1.075 74 I CA 1.913 63.200 61.300 -0.021 0.000 1.334 74 I CB -0.577 37.410 38.000 -0.022 0.000 1.040 74 I HN 0.326 nan 8.210 nan 0.000 0.405 75 D N 1.001 121.390 120.400 -0.019 0.000 2.149 75 D HA -0.177 4.458 4.640 -0.008 0.000 0.198 75 D C 2.154 178.443 176.300 -0.018 0.000 0.990 75 D CA 1.234 55.223 54.000 -0.018 0.000 0.839 75 D CB -0.232 40.560 40.800 -0.013 0.000 0.948 75 D HN 0.339 nan 8.370 nan 0.000 0.460 76 K N 0.102 120.492 120.400 -0.016 0.000 2.057 76 K HA -0.024 4.291 4.320 -0.008 0.000 0.206 76 K C 2.345 178.933 176.600 -0.020 0.000 1.050 76 K CA 0.558 56.836 56.287 -0.015 0.000 0.935 76 K CB -0.079 32.414 32.500 -0.012 0.000 0.715 76 K HN 0.183 nan 8.250 nan 0.000 0.439 77 I N 0.809 121.365 120.570 -0.024 0.000 2.179 77 I HA -0.286 3.879 4.170 -0.008 0.000 0.242 77 I C 2.322 178.415 176.117 -0.039 0.000 1.088 77 I CA 1.020 62.300 61.300 -0.032 0.000 1.357 77 I CB -0.356 37.623 38.000 -0.034 0.000 1.051 77 I HN -0.092 nan 8.210 nan 0.000 0.409 78 V N 1.139 121.030 119.914 -0.038 0.000 2.231 78 V HA -0.381 3.734 4.120 -0.008 0.000 0.248 78 V C 2.768 178.842 176.094 -0.034 0.000 1.054 78 V CA 2.252 64.527 62.300 -0.041 0.000 1.015 78 V CB -1.189 30.611 31.823 -0.037 0.000 0.638 78 V HN 0.539 nan 8.190 nan 0.000 0.444 79 A N -0.106 122.699 122.820 -0.026 0.000 1.903 79 A HA -0.265 4.050 4.320 -0.008 0.000 0.219 79 A C 2.406 179.977 177.584 -0.021 0.000 1.191 79 A CA 2.840 54.865 52.037 -0.019 0.000 0.638 79 A CB -0.988 18.003 19.000 -0.014 0.000 0.823 79 A HN 0.668 nan 8.150 nan 0.000 0.451 80 A N -0.820 121.984 122.820 -0.027 0.000 1.898 80 A HA 0.230 4.546 4.320 -0.008 0.000 0.216 80 A C 2.423 179.977 177.584 -0.051 0.000 1.181 80 A CA 2.130 54.148 52.037 -0.031 0.000 0.620 80 A CB -0.802 18.178 19.000 -0.033 0.000 0.819 80 A HN 1.146 nan 8.150 nan 0.000 0.442 81 A N -0.256 122.525 122.820 -0.065 0.000 2.081 81 A HA 0.164 4.479 4.320 -0.008 0.000 0.214 81 A C 1.480 179.010 177.584 -0.090 0.000 1.158 81 A CA 0.446 52.421 52.037 -0.102 0.000 0.724 81 A CB -0.274 18.667 19.000 -0.099 0.000 0.826 81 A HN 0.649 nan 8.150 nan 0.000 0.463 82 R N 0.535 121.004 120.500 -0.052 0.000 2.641 82 R HA 0.295 4.630 4.340 -0.008 0.000 0.269 82 R C -0.071 176.226 176.300 -0.006 0.000 1.074 82 R CA 1.036 57.117 56.100 -0.032 0.000 1.133 82 R CB 0.156 30.441 30.300 -0.024 0.000 1.029 82 R HN 0.150 nan 8.270 nan 0.000 0.488 83 T N -1.001 113.561 114.554 0.012 0.000 3.541 83 T HA 0.283 4.628 4.350 -0.008 0.000 0.309 83 T C 1.006 175.727 174.700 0.036 0.000 0.973 83 T CA 0.084 62.212 62.100 0.048 0.000 0.993 83 T CB 0.406 69.338 68.868 0.107 0.000 1.206 83 T HN 0.938 nan 8.240 nan 0.000 0.489 84 G N 2.332 111.142 108.800 0.016 0.000 4.148 84 G HA2 -0.332 3.624 3.960 -0.008 0.000 0.221 84 G HA3 -0.332 3.624 3.960 -0.008 0.000 0.221 84 G C 0.151 175.055 174.900 0.007 0.000 1.373 84 G CA 0.457 45.564 45.100 0.010 0.000 0.940 84 G HN 1.051 nan 8.290 nan 0.000 0.610 85 E N 3.305 123.514 120.200 0.015 0.000 2.312 85 E HA 0.481 4.827 4.350 -0.008 0.000 0.259 85 E C 1.307 177.911 176.600 0.006 0.000 1.122 85 E CA -0.447 55.958 56.400 0.009 0.000 0.922 85 E CB 0.710 30.417 29.700 0.012 0.000 1.109 85 E HN 1.289 nan 8.360 nan 0.000 0.442 86 I N -2.517 118.051 120.570 -0.004 0.000 2.892 86 I HA 0.400 4.565 4.170 -0.008 0.000 0.287 86 I C 0.956 177.071 176.117 -0.005 0.000 1.205 86 I CA 0.659 61.952 61.300 -0.011 0.000 1.409 86 I CB 0.196 38.182 38.000 -0.024 0.000 1.367 86 I HN 0.758 nan 8.210 nan 0.000 0.597 87 G N 3.208 112.002 108.800 -0.009 0.000 2.179 87 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.220 87 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.220 87 G C 0.453 175.355 174.900 0.002 0.000 0.990 87 G CA 0.249 45.349 45.100 0.001 0.000 0.646 87 G HN 0.779 nan 8.290 nan 0.000 0.517 88 D N 0.808 121.203 120.400 -0.009 0.000 2.178 88 D HA 0.288 4.924 4.640 -0.008 0.000 0.201 88 D C 1.838 178.114 176.300 -0.039 0.000 0.980 88 D CA 2.607 56.592 54.000 -0.025 0.000 0.842 88 D CB -0.039 40.744 40.800 -0.028 0.000 0.948 88 D HN 1.663 nan 8.370 nan 0.000 0.472 89 G N 0.307 109.087 108.800 -0.034 0.000 2.466 89 G HA2 -0.095 3.860 3.960 -0.008 0.000 0.316 89 G HA3 -0.095 3.860 3.960 -0.008 0.000 0.316 89 G C -1.006 173.845 174.900 -0.083 0.000 1.270 89 G CA -0.170 44.907 45.100 -0.038 0.000 0.982 89 G HN 0.329 nan 8.290 nan 0.000 0.506 90 K N -1.428 118.894 120.400 -0.131 0.000 2.522 90 K HA 0.822 5.137 4.320 -0.008 0.000 0.275 90 K C -1.214 175.160 176.600 -0.376 0.000 1.006 90 K CA -1.155 54.964 56.287 -0.280 0.000 0.890 90 K CB 2.296 34.568 32.500 -0.380 0.000 1.475 90 K HN 0.731 nan 8.250 nan 0.000 0.441 91 I N 1.307 121.576 120.570 -0.501 0.000 2.499 91 I HA 0.378 4.543 4.170 -0.008 0.000 0.288 91 I C -1.381 174.437 176.117 -0.499 0.000 1.048 91 I CA -0.857 60.217 61.300 -0.378 0.000 1.062 91 I CB 1.369 39.264 38.000 -0.175 0.000 1.238 91 I HN 0.452 nan 8.210 nan 0.000 0.426 92 F N 5.428 125.380 119.950 0.004 0.000 2.444 92 F HA 0.536 5.061 4.527 -0.004 0.000 0.342 92 F C 0.037 175.839 175.800 0.003 0.000 1.121 92 F CA -0.953 57.050 58.000 0.005 0.000 0.997 92 F CB 1.721 40.725 39.000 0.007 0.000 1.130 92 F HN -0.011 nan 8.300 nan 0.000 0.454 93 V N 2.916 122.929 119.914 0.165 0.000 2.398 93 V HA 0.692 4.807 4.120 -0.008 0.000 0.286 93 V C -0.321 175.829 176.094 0.092 0.000 1.026 93 V CA -0.511 61.848 62.300 0.097 0.000 0.868 93 V CB 1.477 33.332 31.823 0.053 0.000 0.982 93 V HN 0.860 nan 8.190 nan 0.000 0.443 94 S N 5.878 121.618 115.700 0.067 0.000 2.588 94 S HA 0.780 5.245 4.470 -0.008 0.000 0.275 94 S C -3.165 171.452 174.600 0.029 0.000 1.130 94 S CA -1.546 56.681 58.200 0.045 0.000 0.855 94 S CB 2.854 66.076 63.200 0.036 0.000 1.116 94 S HN 0.485 nan 8.310 nan 0.000 0.472 95 P HA 0.535 nan 4.420 nan 0.000 0.276 95 P C -1.127 176.180 177.300 0.010 0.000 1.252 95 P CA -0.558 62.550 63.100 0.014 0.000 0.802 95 P CB 0.899 32.605 31.700 0.011 0.000 1.035 96 V N 1.600 121.519 119.914 0.009 0.000 2.711 96 V HA 0.121 4.236 4.120 -0.008 0.000 0.304 96 V C 0.407 176.503 176.094 0.005 0.000 1.097 96 V CA -0.284 62.020 62.300 0.006 0.000 0.906 96 V CB 1.757 33.585 31.823 0.007 0.000 1.015 96 V HN 0.416 nan 8.190 nan 0.000 0.427 97 D N 2.038 122.440 120.400 0.003 0.000 2.137 97 D HA 0.031 4.666 4.640 -0.008 0.000 0.202 97 D C 0.740 177.042 176.300 0.002 0.000 0.970 97 D CA 1.244 55.245 54.000 0.002 0.000 0.837 97 D CB 0.380 41.181 40.800 0.001 0.000 0.981 97 D HN 0.820 nan 8.370 nan 0.000 0.475 98 Q N -1.259 118.542 119.800 0.002 0.000 2.522 98 Q HA 0.486 4.822 4.340 -0.008 0.000 0.285 98 Q C -1.308 174.693 176.000 0.002 0.000 0.982 98 Q CA -0.905 54.899 55.803 0.002 0.000 0.805 98 Q CB 1.609 30.348 28.738 0.001 0.000 1.457 98 Q HN 0.010 nan 8.270 nan 0.000 0.394 99 T N -0.636 113.919 114.554 0.002 0.000 2.841 99 T HA 0.793 5.139 4.350 -0.008 0.000 0.283 99 T C -0.686 174.014 174.700 0.002 0.000 1.000 99 T CA -0.574 61.527 62.100 0.002 0.000 0.977 99 T CB 0.829 69.699 68.868 0.003 0.000 0.979 99 T HN 0.462 nan 8.240 nan 0.000 0.446 100 I N 1.603 122.174 120.570 0.001 0.000 2.608 100 I HA 0.556 4.722 4.170 -0.008 0.000 0.295 100 I C 0.062 176.180 176.117 0.001 0.000 1.049 100 I CA -1.029 60.271 61.300 0.001 0.000 1.063 100 I CB 2.253 40.253 38.000 0.000 0.000 1.248 100 I HN 0.697 nan 8.210 nan 0.000 0.424 101 R N 5.007 125.508 120.500 0.001 0.000 2.265 101 R HA 0.534 4.869 4.340 -0.008 0.000 0.319 101 R C 0.336 176.636 176.300 0.001 0.000 1.006 101 R CA -0.350 55.750 56.100 0.001 0.000 0.880 101 R CB 0.813 31.113 30.300 0.001 0.000 1.077 101 R HN 0.751 nan 8.270 nan 0.000 0.454 102 I N 3.480 124.051 120.570 0.001 0.000 2.286 102 I HA -0.191 3.974 4.170 -0.008 0.000 0.245 102 I C 2.477 178.595 176.117 0.000 0.000 1.104 102 I CA 0.970 62.270 61.300 0.000 0.000 1.397 102 I CB -0.225 37.776 38.000 0.000 0.000 1.072 102 I HN 0.697 nan 8.210 nan 0.000 0.417 103 R N 0.587 121.088 120.500 0.001 0.000 2.120 103 R HA -0.179 4.156 4.340 -0.008 0.000 0.234 103 R C 2.194 178.495 176.300 0.001 0.000 1.123 103 R CA 2.153 58.254 56.100 0.001 0.000 0.975 103 R CB -0.048 30.253 30.300 0.001 0.000 0.866 103 R HN 0.531 nan 8.270 nan 0.000 0.446 104 T N -6.066 108.488 114.554 0.001 0.000 3.028 104 T HA 0.256 4.601 4.350 -0.008 0.000 0.250 104 T C 1.161 175.862 174.700 0.001 0.000 0.979 104 T CA 0.542 62.642 62.100 0.001 0.000 1.004 104 T CB 0.966 69.835 68.868 0.001 0.000 1.120 104 T HN 0.306 nan 8.240 nan 0.000 0.482 105 G N 1.435 110.235 108.800 0.001 0.000 2.134 105 G HA2 -0.170 3.786 3.960 -0.008 0.000 0.209 105 G HA3 -0.170 3.786 3.960 -0.008 0.000 0.209 105 G C -0.361 174.539 174.900 0.001 0.000 0.993 105 G CA -0.101 45.000 45.100 0.000 0.000 0.669 105 G HN 0.658 nan 8.290 nan 0.000 0.519 106 E N 0.788 120.988 120.200 0.001 0.000 2.166 106 E HA 0.396 4.741 4.350 -0.008 0.000 0.279 106 E C 0.154 176.755 176.600 0.001 0.000 1.095 106 E CA -0.175 56.226 56.400 0.001 0.000 0.888 106 E CB 0.515 30.216 29.700 0.001 0.000 1.041 106 E HN 0.119 nan 8.360 nan 0.000 0.414 107 K N 2.741 123.142 120.400 0.001 0.000 2.297 107 K HA 0.214 4.529 4.320 -0.008 0.000 0.286 107 K C -0.458 176.142 176.600 0.001 0.000 1.053 107 K CA -0.210 56.078 56.287 0.001 0.000 0.940 107 K CB 0.486 32.986 32.500 0.001 0.000 1.019 107 K HN 0.328 nan 8.250 nan 0.000 0.475 108 N N 0.000 118.701 118.700 0.002 0.000 1.763 108 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 108 N CA 0.000 53.051 53.050 0.002 0.000 0.885 108 N CB 0.000 38.489 38.487 0.002 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667