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 1fv0_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.745 174.600 0.241 0.000 1.055 1 S CA 0.000 58.285 58.200 0.141 0.000 1.107 1 S CB 0.000 63.241 63.200 0.069 0.000 0.593 2 L N 1.115 122.512 121.223 0.289 0.000 2.265 2 L HA 0.227 4.568 4.340 0.001 0.000 0.215 2 L C 1.998 179.006 176.870 0.229 0.000 1.117 2 L CA 1.420 56.467 54.840 0.346 0.000 0.782 2 L CB -1.147 41.117 42.059 0.342 0.000 0.914 2 L HN 0.758 nan 8.230 nan 0.000 0.441 3 L N -0.987 120.324 121.223 0.147 0.000 2.017 3 L HA -0.222 4.119 4.340 0.001 0.000 0.208 3 L C 2.457 179.393 176.870 0.110 0.000 1.073 3 L CA 1.409 56.306 54.840 0.096 0.000 0.745 3 L CB -0.395 41.691 42.059 0.045 0.000 0.894 3 L HN 0.243 nan 8.230 nan 0.000 0.432 4 E N -0.579 119.670 120.200 0.082 0.000 2.046 4 E HA -0.191 4.160 4.350 0.001 0.000 0.190 4 E C 1.829 178.616 176.600 0.311 0.000 0.982 4 E CA 0.899 57.382 56.400 0.139 0.000 0.800 4 E CB -0.344 29.191 29.700 -0.274 0.000 0.756 4 E HN 0.247 nan 8.360 nan 0.000 0.449 5 F N 1.212 121.251 119.950 0.148 0.000 2.134 5 F HA -0.035 4.493 4.527 0.001 0.000 0.299 5 F C 2.113 177.959 175.800 0.078 0.000 1.097 5 F CA 1.685 59.761 58.000 0.128 0.000 1.264 5 F CB -0.873 38.234 39.000 0.180 0.000 1.001 5 F HN 0.061 nan 8.300 nan 0.000 0.479 6 G N -0.182 108.666 108.800 0.081 0.000 2.422 6 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 6 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 6 G C 1.812 176.718 174.900 0.010 0.000 1.146 6 G CA 0.841 45.915 45.100 -0.043 0.000 0.769 6 G HN 0.411 nan 8.290 nan 0.000 0.547 7 K N -0.321 120.144 120.400 0.108 0.000 2.057 7 K HA 0.048 4.369 4.320 0.001 0.000 0.206 7 K C 2.577 179.269 176.600 0.152 0.000 1.050 7 K CA 0.942 57.321 56.287 0.152 0.000 0.935 7 K CB -0.207 32.440 32.500 0.245 0.000 0.715 7 K HN 0.293 nan 8.250 nan 0.000 0.439 8 M N 0.473 120.144 119.600 0.118 0.000 2.086 8 M HA -0.154 4.326 4.480 0.001 0.000 0.261 8 M C 2.148 178.428 176.300 -0.034 0.000 1.067 8 M CA 1.532 56.834 55.300 0.003 0.000 1.116 8 M CB -0.303 32.239 32.600 -0.098 0.000 1.348 8 M HN 0.153 nan 8.290 nan 0.000 0.407 9 I N 0.167 120.672 120.570 -0.110 0.000 2.163 9 I HA -0.310 3.860 4.170 0.001 0.000 0.243 9 I C 2.446 178.537 176.117 -0.043 0.000 1.085 9 I CA 1.045 62.260 61.300 -0.143 0.000 1.347 9 I CB -0.425 37.398 38.000 -0.295 0.000 1.044 9 I HN 0.271 nan 8.210 nan 0.000 0.408 10 L N 0.907 122.121 121.223 -0.015 0.000 2.046 10 L HA -0.203 4.137 4.340 0.001 0.000 0.208 10 L C 2.347 179.229 176.870 0.020 0.000 1.077 10 L CA 1.889 56.736 54.840 0.011 0.000 0.747 10 L CB -0.634 41.438 42.059 0.022 0.000 0.896 10 L HN 0.207 nan 8.230 nan 0.000 0.432 11 E N -0.809 119.413 120.200 0.038 0.000 2.106 11 E HA -0.173 4.177 4.350 0.001 0.000 0.192 11 E C 1.885 178.502 176.600 0.028 0.000 0.984 11 E CA 1.169 57.597 56.400 0.047 0.000 0.806 11 E CB -0.048 29.706 29.700 0.091 0.000 0.750 11 E HN 0.553 nan 8.360 nan 0.000 0.458 12 E N -0.200 120.007 120.200 0.012 0.000 2.190 12 E HA -0.054 4.296 4.350 0.001 0.000 0.191 12 E C 2.064 178.669 176.600 0.009 0.000 0.978 12 E CA 1.426 57.827 56.400 0.002 0.000 0.839 12 E CB 0.303 29.990 29.700 -0.022 0.000 0.787 12 E HN 0.348 nan 8.360 nan 0.000 0.473 13 T N -2.846 111.716 114.554 0.012 0.000 2.971 13 T HA 0.402 4.753 4.350 0.001 0.000 0.252 13 T C 1.021 175.716 174.700 -0.009 0.000 1.022 13 T CA 0.517 62.628 62.100 0.017 0.000 0.980 13 T CB 0.837 69.745 68.868 0.067 0.000 1.044 13 T HN 0.247 nan 8.240 nan 0.000 0.501 17 L N 2.229 123.444 121.223 -0.013 0.000 2.331 17 L HA 0.232 4.573 4.340 0.001 0.000 0.278 17 L C 1.548 178.440 176.870 0.037 0.000 1.106 17 L CA -0.032 54.815 54.840 0.012 0.000 0.824 17 L CB 1.218 43.283 42.059 0.010 0.000 1.142 17 L HN 0.998 nan 8.230 nan 0.000 0.443 18 A N 5.222 128.065 122.820 0.038 0.000 1.903 18 A HA -0.111 4.210 4.320 0.001 0.000 0.219 18 A C 0.990 178.613 177.584 0.065 0.000 1.191 18 A CA 1.348 53.409 52.037 0.040 0.000 0.638 18 A CB -0.418 18.545 19.000 -0.061 0.000 0.823 18 A HN 0.610 nan 8.150 nan 0.000 0.451 19 I N 0.319 120.934 120.570 0.075 0.000 2.339 19 I HA 0.230 4.401 4.170 0.001 0.000 0.290 19 I C -1.570 174.585 176.117 0.062 0.000 0.994 19 I CA -1.680 59.680 61.300 0.101 0.000 1.191 19 I CB 2.208 40.298 38.000 0.150 0.000 1.343 19 I HN 0.149 nan 8.210 nan 0.000 0.458 20 P HA 0.109 nan 4.420 nan 0.000 0.264 20 P C 1.046 178.350 177.300 0.008 0.000 1.259 20 P CA 0.227 63.358 63.100 0.052 0.000 0.841 20 P CB 0.626 32.359 31.700 0.055 0.000 1.232 21 S N -0.232 115.430 115.700 -0.064 0.000 2.402 21 S HA -0.147 4.324 4.470 0.001 0.000 0.233 21 S C 0.737 175.063 174.600 -0.456 0.000 1.030 21 S CA 1.357 59.414 58.200 -0.239 0.000 1.003 21 S CB -0.706 62.233 63.200 -0.435 0.000 0.813 21 S HN 0.327 nan 8.310 nan 0.000 0.477 22 Y N -0.172 120.054 120.300 -0.123 0.000 2.707 22 Y HA 0.272 4.823 4.550 0.001 0.000 0.249 22 Y C 1.629 177.419 175.900 -0.184 0.000 1.166 22 Y CA -0.287 57.666 58.100 -0.246 0.000 1.184 22 Y CB 0.309 38.465 38.460 -0.506 0.000 1.240 22 Y HN 0.257 nan 8.280 nan 0.000 0.547 23 S N -1.705 113.991 115.700 -0.007 0.000 2.523 23 S HA 0.090 4.561 4.470 0.001 0.000 0.217 23 S C 0.986 175.583 174.600 -0.005 0.000 0.996 23 S CA 0.413 58.555 58.200 -0.097 0.000 0.921 23 S CB -0.005 63.232 63.200 0.063 0.000 0.829 23 S HN 0.176 nan 8.310 nan 0.000 0.495 24 S N -0.367 115.372 115.700 0.064 0.000 3.093 24 S HA 0.330 4.801 4.470 0.001 0.000 0.251 24 S C -0.725 173.937 174.600 0.104 0.000 0.905 24 S CA -0.650 57.607 58.200 0.096 0.000 1.124 24 S CB -0.637 62.628 63.200 0.108 0.000 1.124 24 S HN 0.405 nan 8.310 nan 0.000 0.574 25 Y N 2.790 123.056 120.300 -0.057 0.000 2.326 25 Y HA 0.561 5.111 4.550 0.001 0.000 0.337 25 Y C 1.047 176.863 175.900 -0.140 0.000 1.023 25 Y CA 1.051 59.083 58.100 -0.113 0.000 1.143 25 Y CB 0.612 38.949 38.460 -0.206 0.000 1.183 25 Y HN 0.693 nan 8.280 nan 0.000 0.485 26 G N 3.270 111.817 108.800 -0.421 0.000 2.578 26 G HA2 -0.333 3.628 3.960 0.001 0.000 0.275 26 G HA3 -0.333 3.628 3.960 0.001 0.000 0.275 26 G C 0.810 175.613 174.900 -0.161 0.000 1.271 26 G CA 0.008 44.772 45.100 -0.560 0.000 0.941 26 G HN 0.847 nan 8.290 nan 0.000 0.564 27 c N -1.593 116.925 118.600 -0.137 0.000 2.551 27 c HA 0.362 4.932 4.570 0.001 0.000 0.277 27 c C 2.089 175.969 174.090 -0.350 0.000 1.349 27 c CA 1.479 57.706 56.329 -0.170 0.000 1.750 27 c CB -1.016 41.350 42.510 -0.240 0.000 2.058 27 c HN 0.502 nan 8.230 nan 0.000 0.518 28 Y N -1.367 118.975 120.300 0.069 0.000 2.430 28 Y HA 0.247 4.798 4.550 0.001 0.000 0.254 28 Y C 1.353 177.288 175.900 0.059 0.000 1.088 28 Y CA -0.307 57.853 58.100 0.100 0.000 1.267 28 Y CB -0.163 38.402 38.460 0.176 0.000 1.204 28 Y HN 0.091 nan 8.280 nan 0.000 0.515 29 c N 2.324 121.031 118.600 0.178 0.000 2.345 29 c HA 0.648 5.218 4.570 0.001 0.000 0.349 29 c C 1.239 175.289 174.090 -0.066 0.000 1.130 29 c CA 0.547 56.929 56.329 0.090 0.000 1.574 29 c CB -1.514 41.072 42.510 0.127 0.000 2.108 29 c HN 0.836 nan 8.230 nan 0.000 0.516 30 G N 2.418 111.042 108.800 -0.293 0.000 2.286 30 G HA2 0.068 4.029 3.960 0.001 0.000 0.118 30 G HA3 0.068 4.029 3.960 0.001 0.000 0.118 30 G C -1.305 173.081 174.900 -0.857 0.000 1.267 30 G CA -0.484 44.185 45.100 -0.718 0.000 1.171 30 G HN 0.463 nan 8.290 nan 0.000 0.465 31 W N -0.004 121.383 121.300 0.144 0.000 2.992 31 W HA 0.519 5.180 4.660 0.002 0.000 0.342 31 W C 1.044 177.619 176.519 0.094 0.000 1.176 31 W CA 0.237 57.663 57.345 0.135 0.000 1.118 31 W CB 1.191 30.725 29.460 0.123 0.000 1.457 31 W HN 2.033 nan 8.180 nan 0.000 0.573 32 G N 0.921 109.917 108.800 0.327 0.000 2.321 32 G HA2 -0.182 3.778 3.960 0.001 0.000 0.287 32 G HA3 -0.182 3.778 3.960 0.001 0.000 0.287 32 G C 0.367 175.320 174.900 0.089 0.000 1.018 32 G CA 0.319 45.533 45.100 0.191 0.000 0.855 32 G HN 0.802 nan 8.290 nan 0.000 0.507 33 G N -0.318 108.520 108.800 0.064 0.000 2.432 33 G HA2 0.589 4.550 3.960 0.001 0.000 0.239 33 G HA3 0.589 4.550 3.960 0.001 0.000 0.239 33 G C 0.172 174.937 174.900 -0.224 0.000 1.291 33 G CA 0.531 45.499 45.100 -0.220 0.000 0.863 33 G HN 1.298 nan 8.290 nan 0.000 0.560 34 K N 0.511 120.595 120.400 -0.527 0.000 2.615 34 K HA 0.755 5.076 4.320 0.001 0.000 0.291 34 K C 0.082 176.582 176.600 -0.166 0.000 1.017 34 K CA -0.405 55.806 56.287 -0.126 0.000 0.882 34 K CB 1.195 33.697 32.500 0.004 0.000 1.522 34 K HN 2.058 nan 8.250 nan 0.000 0.412 35 G N 0.192 109.053 108.800 0.101 0.000 2.627 35 G HA2 -0.120 3.841 3.960 0.001 0.000 0.214 35 G HA3 -0.120 3.841 3.960 0.001 0.000 0.214 35 G C -1.066 173.939 174.900 0.175 0.000 1.331 35 G CA -0.389 44.765 45.100 0.090 0.000 0.891 35 G HN 0.717 nan 8.290 nan 0.000 0.539 36 T N 3.442 118.044 114.554 0.080 0.000 2.767 36 T HA 0.580 4.931 4.350 0.001 0.000 0.288 36 T C -2.136 172.581 174.700 0.028 0.000 0.963 36 T CA -0.422 61.684 62.100 0.010 0.000 1.019 36 T CB 1.494 70.345 68.868 -0.029 0.000 0.923 36 T HN 0.519 nan 8.240 nan 0.000 0.468 37 P HA 0.065 nan 4.420 nan 0.000 0.264 37 P C 0.712 177.934 177.300 -0.131 0.000 1.183 37 P CA -0.246 62.849 63.100 -0.010 0.000 0.763 37 P CB 0.618 32.242 31.700 -0.127 0.000 0.807 38 K N 1.741 121.978 120.400 -0.271 0.000 2.167 38 K HA 0.018 4.339 4.320 0.001 0.000 0.203 38 K C 0.689 177.026 176.600 -0.438 0.000 1.052 38 K CA 1.375 57.369 56.287 -0.488 0.000 0.956 38 K CB -0.368 31.451 32.500 -1.135 0.000 0.735 38 K HN 0.671 nan 8.250 nan 0.000 0.451 39 D N -2.853 117.347 120.400 -0.333 0.000 2.838 39 D HA 0.249 4.890 4.640 0.001 0.000 0.334 39 D C 0.649 176.917 176.300 -0.053 0.000 1.315 39 D CA -0.051 53.854 54.000 -0.159 0.000 0.917 39 D CB 0.103 40.822 40.800 -0.133 0.000 1.435 39 D HN -0.156 nan 8.370 nan 0.000 0.517 40 A N -0.205 122.619 122.820 0.006 0.000 1.883 40 A HA -0.110 4.211 4.320 0.001 0.000 0.217 40 A C 1.987 179.615 177.584 0.073 0.000 1.186 40 A CA 2.778 54.837 52.037 0.038 0.000 0.624 40 A CB -1.406 17.627 19.000 0.054 0.000 0.822 40 A HN 0.615 nan 8.150 nan 0.000 0.444 41 T N -0.387 114.213 114.554 0.076 0.000 2.746 41 T HA -0.138 4.212 4.350 0.001 0.000 0.267 41 T C 1.730 176.495 174.700 0.107 0.000 1.039 41 T CA 1.623 63.770 62.100 0.079 0.000 1.142 41 T CB -0.400 68.372 68.868 -0.160 0.000 0.866 41 T HN 0.545 nan 8.240 nan 0.000 0.444 42 D N 0.739 121.196 120.400 0.096 0.000 2.144 42 D HA -0.043 4.598 4.640 0.001 0.000 0.199 42 D C 2.354 178.743 176.300 0.148 0.000 0.984 42 D CA 0.915 54.996 54.000 0.135 0.000 0.834 42 D CB -0.057 40.744 40.800 0.001 0.000 0.955 42 D HN 0.255 nan 8.370 nan 0.000 0.465 43 R N -0.576 119.972 120.500 0.081 0.000 2.115 43 R HA -0.064 4.277 4.340 0.001 0.000 0.230 43 R C 2.556 178.937 176.300 0.134 0.000 1.111 43 R CA 1.059 57.205 56.100 0.076 0.000 0.976 43 R CB -0.457 29.857 30.300 0.022 0.000 0.870 43 R HN 0.298 nan 8.270 nan 0.000 0.445 44 c N -0.272 118.418 118.600 0.149 0.000 2.429 44 c HA -0.148 4.422 4.570 0.001 0.000 0.277 44 c C 2.887 177.064 174.090 0.145 0.000 1.262 44 c CA 0.309 56.715 56.329 0.129 0.000 1.733 44 c CB -0.824 41.820 42.510 0.223 0.000 2.010 44 c HN 0.617 nan 8.230 nan 0.000 0.483 45 c N -0.061 118.701 118.600 0.269 0.000 2.440 45 c HA -0.096 4.474 4.570 0.001 0.000 0.278 45 c C 2.417 176.597 174.090 0.151 0.000 1.295 45 c CA 0.762 57.245 56.329 0.256 0.000 1.738 45 c CB -1.670 41.025 42.510 0.308 0.000 1.987 45 c HN 0.677 nan 8.230 nan 0.000 0.492 46 F N 1.855 121.749 119.950 -0.092 0.000 2.102 46 F HA -0.144 4.384 4.527 0.001 0.000 0.298 46 F C 2.222 177.880 175.800 -0.237 0.000 1.105 46 F CA 1.752 59.506 58.000 -0.410 0.000 1.239 46 F CB -0.602 38.013 39.000 -0.642 0.000 0.991 46 F HN 0.031 nan 8.300 nan 0.000 0.474 47 V N 0.525 120.332 119.914 -0.179 0.000 2.407 47 V HA -0.336 3.785 4.120 0.001 0.000 0.248 47 V C 2.593 178.516 176.094 -0.284 0.000 1.055 47 V CA 2.308 64.452 62.300 -0.260 0.000 1.049 47 V CB -1.089 30.681 31.823 -0.088 0.000 0.662 47 V HN 0.544 nan 8.190 nan 0.000 0.455 48 H N 0.040 118.919 119.070 -0.318 0.000 2.353 48 H HA -0.185 4.372 4.556 0.001 0.000 0.300 48 H C 2.137 177.157 175.328 -0.513 0.000 1.090 48 H CA 2.019 57.804 56.048 -0.437 0.000 1.327 48 H CB 0.089 29.604 29.762 -0.411 0.000 1.383 48 H HN 0.407 nan 8.280 nan 0.000 0.508 49 D N 0.019 120.205 120.400 -0.357 0.000 2.097 49 D HA -0.134 4.507 4.640 0.001 0.000 0.195 49 D C 2.533 178.648 176.300 -0.308 0.000 0.989 49 D CA 1.188 55.011 54.000 -0.294 0.000 0.827 49 D CB -0.704 40.024 40.800 -0.120 0.000 0.966 49 D HN 0.375 nan 8.370 nan 0.000 0.456 50 c N 0.082 118.416 118.600 -0.444 0.000 2.425 50 c HA -0.112 4.459 4.570 0.001 0.000 0.277 50 c C 3.014 176.956 174.090 -0.246 0.000 1.280 50 c CA -0.086 56.020 56.329 -0.372 0.000 1.744 50 c CB -1.019 41.188 42.510 -0.504 0.000 1.989 50 c HN 0.484 nan 8.230 nan 0.000 0.491 51 c N -0.026 118.401 118.600 -0.289 0.000 2.432 51 c HA -0.138 4.432 4.570 0.001 0.000 0.277 51 c C 2.674 176.709 174.090 -0.091 0.000 1.249 51 c CA 1.050 57.248 56.329 -0.218 0.000 1.725 51 c CB -1.447 40.880 42.510 -0.305 0.000 2.028 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.216 121.319 120.300 -0.329 0.000 2.224 52 Y HA 0.031 4.581 4.550 0.001 0.000 0.289 52 Y C 2.706 178.511 175.900 -0.158 0.000 1.146 52 Y CA 1.260 59.209 58.100 -0.252 0.000 1.182 52 Y CB -1.554 36.752 38.460 -0.256 0.000 0.983 52 Y HN 0.442 nan 8.280 nan 0.000 0.524 53 G N -0.076 108.732 108.800 0.014 0.000 2.462 53 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 53 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 53 G C 1.447 176.327 174.900 -0.033 0.000 1.121 53 G CA 0.810 45.900 45.100 -0.018 0.000 0.758 53 G HN 0.308 nan 8.290 nan 0.000 0.559 54 N N 0.180 118.851 118.700 -0.048 0.000 2.461 54 N HA 0.090 4.830 4.740 0.001 0.000 0.188 54 N C 0.429 175.912 175.510 -0.045 0.000 1.134 54 N CA 0.254 53.275 53.050 -0.048 0.000 0.878 54 N CB 0.301 38.752 38.487 -0.060 0.000 0.972 54 N HN 0.283 nan 8.380 nan 0.000 0.456 55 L N 1.034 122.230 121.223 -0.046 0.000 2.784 55 L HA 0.397 4.738 4.340 0.001 0.000 0.241 55 L C -2.360 174.476 176.870 -0.057 0.000 1.352 55 L CA -1.497 53.307 54.840 -0.059 0.000 0.911 55 L CB 0.978 42.986 42.059 -0.086 0.000 1.227 55 L HN -0.299 nan 8.230 nan 0.000 0.501 68 P HA -0.250 nan 4.420 nan 0.000 0.217 68 P C 1.214 178.451 177.300 -0.104 0.000 1.151 68 P CA 1.214 64.074 63.100 -0.401 0.000 0.849 68 P CB 0.307 31.222 31.700 -1.308 0.000 0.787 69 K N -0.059 120.321 120.400 -0.033 0.000 2.044 69 K HA -0.163 4.158 4.320 0.001 0.000 0.210 69 K C 1.766 178.404 176.600 0.063 0.000 1.049 69 K CA 2.341 58.676 56.287 0.082 0.000 0.927 69 K CB -0.248 32.300 32.500 0.080 0.000 0.713 69 K HN 0.248 nan 8.250 nan 0.000 0.443 70 S N -1.057 114.657 115.700 0.023 0.000 2.520 70 S HA 0.030 4.501 4.470 0.001 0.000 0.219 70 S C 0.214 174.822 174.600 0.014 0.000 1.028 70 S CA -0.423 57.789 58.200 0.020 0.000 0.921 70 S CB 0.260 63.466 63.200 0.010 0.000 0.844 70 S HN 0.176 nan 8.310 nan 0.000 0.495 71 D N 3.195 123.600 120.400 0.009 0.000 2.367 71 D HA 0.183 4.823 4.640 0.001 0.000 0.255 71 D C -0.088 176.249 176.300 0.063 0.000 1.300 71 D CA 0.135 54.150 54.000 0.025 0.000 0.959 71 D CB 0.211 41.015 40.800 0.006 0.000 1.064 71 D HN 0.336 nan 8.370 nan 0.000 0.509 72 R N 2.844 123.360 120.500 0.027 0.000 2.459 72 R HA 0.411 4.752 4.340 0.001 0.000 0.281 72 R C -0.295 176.021 176.300 0.027 0.000 1.050 72 R CA -0.586 55.487 56.100 -0.045 0.000 1.055 72 R CB 0.936 31.195 30.300 -0.068 0.000 1.045 72 R HN 0.442 nan 8.270 nan 0.000 0.495 73 Y N -1.730 118.609 120.300 0.066 0.000 2.705 73 Y HA 0.599 5.149 4.550 0.001 0.000 0.332 73 Y C -1.008 174.951 175.900 0.098 0.000 1.157 73 Y CA -1.499 56.641 58.100 0.068 0.000 1.091 73 Y CB 1.273 39.773 38.460 0.066 0.000 1.301 73 Y HN 0.222 nan 8.280 nan 0.000 0.488 74 K N 0.775 121.382 120.400 0.345 0.000 2.316 74 K HA 0.516 4.837 4.320 0.001 0.000 0.251 74 K C -1.926 174.913 176.600 0.398 0.000 0.934 74 K CA -0.947 55.479 56.287 0.232 0.000 0.802 74 K CB 2.442 35.000 32.500 0.096 0.000 1.171 74 K HN 0.810 nan 8.250 nan 0.000 0.426 75 Y N -0.237 120.180 120.300 0.196 0.000 2.588 75 Y HA 0.573 5.123 4.550 0.001 0.000 0.343 75 Y C -1.311 174.646 175.900 0.094 0.000 1.065 75 Y CA -1.177 57.021 58.100 0.162 0.000 1.038 75 Y CB 1.380 39.976 38.460 0.227 0.000 1.297 75 Y HN 0.553 nan 8.280 nan 0.000 0.467 76 K N 1.202 121.695 120.400 0.156 0.000 2.439 76 K HA 0.677 4.998 4.320 0.001 0.000 0.260 76 K C -1.294 175.397 176.600 0.151 0.000 1.032 76 K CA -1.362 54.935 56.287 0.018 0.000 0.882 76 K CB 1.970 34.475 32.500 0.008 0.000 1.420 76 K HN 0.585 nan 8.250 nan 0.000 0.455 77 R N 1.034 121.582 120.500 0.079 0.000 2.295 77 R HA 0.458 4.799 4.340 0.001 0.000 0.324 77 R C -1.208 175.125 176.300 0.056 0.000 0.968 77 R CA -0.804 55.352 56.100 0.093 0.000 0.837 77 R CB 1.570 31.914 30.300 0.074 0.000 1.133 77 R HN 0.461 nan 8.270 nan 0.000 0.450 78 V N 3.671 123.617 119.914 0.054 0.000 2.525 78 V HA 0.145 4.266 4.120 0.001 0.000 0.299 78 V C 0.406 176.518 176.094 0.029 0.000 1.034 78 V CA -0.929 61.392 62.300 0.035 0.000 0.863 78 V CB 1.549 33.391 31.823 0.032 0.000 0.999 78 V HN 0.879 nan 8.190 nan 0.000 0.423 79 N N 3.782 122.495 118.700 0.022 0.000 2.735 79 N HA -0.204 4.537 4.740 0.001 0.000 0.248 79 N C 1.115 176.637 175.510 0.019 0.000 1.083 79 N CA 1.885 54.945 53.050 0.017 0.000 0.703 79 N CB -1.016 37.479 38.487 0.013 0.000 1.005 79 N HN 1.758 nan 8.380 nan 0.000 0.550 80 G N -2.786 106.029 108.800 0.026 0.000 2.212 80 G HA2 -0.070 3.890 3.960 0.001 0.000 0.266 80 G HA3 -0.070 3.890 3.960 0.001 0.000 0.266 80 G C 0.291 175.211 174.900 0.034 0.000 0.978 80 G CA 1.019 46.136 45.100 0.028 0.000 0.632 80 G HN 1.460 nan 8.290 nan 0.000 0.537 81 A N -0.307 122.534 122.820 0.035 0.000 2.320 81 A HA 0.818 5.138 4.320 0.001 0.000 0.334 81 A C 0.324 177.944 177.584 0.059 0.000 1.147 81 A CA -0.683 51.374 52.037 0.034 0.000 0.820 81 A CB 0.869 19.879 19.000 0.017 0.000 1.218 81 A HN 0.689 nan 8.150 nan 0.000 0.482 82 I N 1.403 122.003 120.570 0.051 0.000 2.618 82 I HA 0.178 4.348 4.170 0.001 0.000 0.284 82 I C -0.618 175.542 176.117 0.071 0.000 1.146 82 I CA 0.253 61.603 61.300 0.083 0.000 1.425 82 I CB 0.854 38.831 38.000 -0.039 0.000 1.383 82 I HN 0.223 nan 8.210 nan 0.000 0.562 83 V N 6.636 126.633 119.914 0.139 0.000 2.407 83 V HA 0.184 4.304 4.120 0.001 0.000 0.291 83 V C -0.277 175.897 176.094 0.133 0.000 1.018 83 V CA -0.673 61.684 62.300 0.095 0.000 0.842 83 V CB 1.525 33.395 31.823 0.078 0.000 0.996 83 V HN 0.808 nan 8.190 nan 0.000 0.426 84 c N 4.907 123.545 118.600 0.063 0.000 2.540 84 c HA 0.251 4.822 4.570 0.001 0.000 0.377 84 c C 1.017 175.144 174.090 0.061 0.000 1.274 84 c CA -0.632 55.731 56.329 0.057 0.000 1.718 84 c CB -1.183 41.287 42.510 -0.067 0.000 2.391 84 c HN 0.818 nan 8.230 nan 0.000 0.565 85 E N 2.041 122.306 120.200 0.108 0.000 2.415 85 E HA 0.084 4.434 4.350 0.001 0.000 0.262 85 E C 0.321 176.952 176.600 0.051 0.000 1.038 85 E CA -0.009 56.436 56.400 0.076 0.000 0.921 85 E CB 0.643 30.397 29.700 0.089 0.000 0.950 85 E HN 0.478 nan 8.360 nan 0.000 0.438 89 T N -1.238 113.326 114.554 0.016 0.000 2.855 89 T HA 0.349 4.700 4.350 0.001 0.000 0.314 89 T C 1.682 176.377 174.700 -0.008 0.000 1.077 89 T CA 1.136 63.238 62.100 0.004 0.000 1.095 89 T CB 1.290 70.162 68.868 0.007 0.000 0.987 89 T HN 1.187 nan 8.240 nan 0.000 0.546 90 S N 0.067 115.757 115.700 -0.016 0.000 2.374 90 S HA -0.164 4.307 4.470 0.001 0.000 0.227 90 S C 2.145 176.722 174.600 -0.039 0.000 1.037 90 S CA 1.496 59.679 58.200 -0.028 0.000 1.024 90 S CB -0.990 62.194 63.200 -0.027 0.000 0.861 90 S HN 0.819 nan 8.310 nan 0.000 0.456 91 c N 1.272 119.852 118.600 -0.033 0.000 2.432 91 c HA -0.004 4.567 4.570 0.001 0.000 0.277 91 c C 2.557 176.621 174.090 -0.044 0.000 1.249 91 c CA 0.876 57.178 56.329 -0.044 0.000 1.725 91 c CB -1.429 41.060 42.510 -0.035 0.000 2.028 91 c HN 0.692 nan 8.230 nan 0.000 0.477 92 E N 0.960 121.155 120.200 -0.008 0.000 2.077 92 E HA -0.182 4.169 4.350 0.001 0.000 0.193 92 E C 1.849 178.394 176.600 -0.091 0.000 0.989 92 E CA 1.184 57.599 56.400 0.025 0.000 0.800 92 E CB -0.239 29.516 29.700 0.091 0.000 0.746 92 E HN 0.618 nan 8.360 nan 0.000 0.452 93 N N 0.938 119.591 118.700 -0.078 0.000 2.084 93 N HA -0.136 4.605 4.740 0.001 0.000 0.190 93 N C 1.773 177.187 175.510 -0.160 0.000 1.030 93 N CA 1.098 54.079 53.050 -0.114 0.000 0.849 93 N CB -0.265 38.181 38.487 -0.067 0.000 1.012 93 N HN 0.148 nan 8.380 nan 0.000 0.423 94 R N 0.461 120.886 120.500 -0.126 0.000 2.092 94 R HA 0.104 4.444 4.340 0.001 0.000 0.231 94 R C 2.317 178.525 176.300 -0.152 0.000 1.119 94 R CA 0.710 56.735 56.100 -0.124 0.000 0.970 94 R CB -0.259 29.986 30.300 -0.092 0.000 0.864 94 R HN 0.234 nan 8.270 nan 0.000 0.440 95 I N -0.009 120.458 120.570 -0.173 0.000 2.252 95 I HA -0.333 3.837 4.170 0.001 0.000 0.245 95 I C 2.742 178.680 176.117 -0.300 0.000 1.102 95 I CA 0.875 62.078 61.300 -0.161 0.000 1.385 95 I CB -0.352 37.576 38.000 -0.121 0.000 1.064 95 I HN 0.312 nan 8.210 nan 0.000 0.414 96 c N 1.221 119.425 118.600 -0.659 0.000 2.429 96 c HA -0.148 4.423 4.570 0.001 0.000 0.277 96 c C 2.811 176.635 174.090 -0.442 0.000 1.262 96 c CA 1.113 56.843 56.329 -0.999 0.000 1.733 96 c CB -0.927 40.898 42.510 -1.141 0.000 2.010 96 c HN 0.436 nan 8.230 nan 0.000 0.483 97 E N -0.142 119.880 120.200 -0.296 0.000 2.150 97 E HA -0.148 4.203 4.350 0.001 0.000 0.193 97 E C 2.281 178.773 176.600 -0.181 0.000 0.985 97 E CA 1.422 57.703 56.400 -0.199 0.000 0.814 97 E CB -0.663 28.947 29.700 -0.149 0.000 0.752 97 E HN 0.764 nan 8.360 nan 0.000 0.466 98 c N 1.308 119.803 118.600 -0.176 0.000 2.432 98 c HA -0.122 4.449 4.570 0.001 0.000 0.277 98 c C 2.261 176.249 174.090 -0.170 0.000 1.249 98 c CA 0.655 56.877 56.329 -0.179 0.000 1.725 98 c CB -0.733 41.668 42.510 -0.182 0.000 2.028 98 c HN 0.396 nan 8.230 nan 0.000 0.477 99 D N 0.590 120.866 120.400 -0.207 0.000 2.117 99 D HA -0.132 4.509 4.640 0.001 0.000 0.197 99 D C 2.130 178.327 176.300 -0.171 0.000 0.987 99 D CA 1.088 54.874 54.000 -0.357 0.000 0.829 99 D CB -0.506 40.181 40.800 -0.187 0.000 0.961 99 D HN 0.537 nan 8.370 nan 0.000 0.460 100 K N 0.790 121.084 120.400 -0.176 0.000 2.032 100 K HA -0.144 4.176 4.320 0.001 0.000 0.209 100 K C 2.037 178.534 176.600 -0.171 0.000 1.048 100 K CA 1.490 57.675 56.287 -0.171 0.000 0.927 100 K CB -0.116 32.279 32.500 -0.174 0.000 0.712 100 K HN 0.031 nan 8.250 nan 0.000 0.441 101 A N 0.988 123.705 122.820 -0.172 0.000 1.908 101 A HA -0.137 4.183 4.320 0.001 0.000 0.218 101 A C 2.334 179.768 177.584 -0.249 0.000 1.181 101 A CA 2.050 53.983 52.037 -0.174 0.000 0.627 101 A CB -0.840 18.071 19.000 -0.149 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.445 102 A N -0.282 122.348 122.820 -0.317 0.000 1.898 102 A HA 0.213 4.534 4.320 0.001 0.000 0.216 102 A C 2.517 179.509 177.584 -0.987 0.000 1.181 102 A CA 1.975 53.642 52.037 -0.617 0.000 0.620 102 A CB -1.029 17.585 19.000 -0.644 0.000 0.819 102 A HN 1.061 nan 8.150 nan 0.000 0.442 103 A N -0.047 122.444 122.820 -0.548 0.000 1.902 103 A HA -0.089 4.231 4.320 0.001 0.000 0.217 103 A C 2.116 179.520 177.584 -0.301 0.000 1.181 103 A CA 1.570 53.341 52.037 -0.443 0.000 0.623 103 A CB -0.596 18.303 19.000 -0.168 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 I N -1.128 119.302 120.570 -0.232 0.000 2.315 104 I HA -0.258 3.913 4.170 0.001 0.000 0.248 104 I C 2.657 178.702 176.117 -0.120 0.000 1.117 104 I CA 1.017 62.236 61.300 -0.135 0.000 1.404 104 I CB -0.409 37.526 38.000 -0.110 0.000 1.071 104 I HN 0.543 nan 8.210 nan 0.000 0.419 105 c N 0.980 119.463 118.600 -0.196 0.000 2.429 105 c HA -0.214 4.356 4.570 0.001 0.000 0.277 105 c C 2.822 176.926 174.090 0.025 0.000 1.262 105 c CA 0.704 56.965 56.329 -0.114 0.000 1.733 105 c CB -1.036 41.370 42.510 -0.174 0.000 2.010 105 c HN 0.410 nan 8.230 nan 0.000 0.483 106 F N 1.251 121.124 119.950 -0.129 0.000 2.095 106 F HA -0.053 4.475 4.527 0.001 0.000 0.298 106 F C 2.613 178.382 175.800 -0.053 0.000 1.104 106 F CA 1.777 59.692 58.000 -0.142 0.000 1.232 106 F CB -1.454 37.286 39.000 -0.434 0.000 0.987 106 F HN 0.290 nan 8.300 nan 0.000 0.475 107 R N 0.616 121.191 120.500 0.124 0.000 2.083 107 R HA -0.204 4.136 4.340 0.001 0.000 0.237 107 R C 2.028 178.363 176.300 0.059 0.000 1.137 107 R CA 1.870 58.010 56.100 0.067 0.000 0.951 107 R CB -0.420 29.892 30.300 0.021 0.000 0.851 107 R HN 0.367 nan 8.270 nan 0.000 0.434 108 Q N -0.444 119.382 119.800 0.044 0.000 2.439 108 Q HA -0.058 4.282 4.340 0.001 0.000 0.211 108 Q C 0.492 176.527 176.000 0.058 0.000 0.978 108 Q CA 0.804 56.629 55.803 0.037 0.000 0.897 108 Q CB 0.151 28.899 28.738 0.016 0.000 0.956 108 Q HN 0.387 nan 8.270 nan 0.000 0.483 109 N N -0.322 118.433 118.700 0.092 0.000 2.282 109 N HA 0.137 4.878 4.740 0.001 0.000 0.240 109 N C 0.716 176.307 175.510 0.134 0.000 1.182 109 N CA 0.056 53.171 53.050 0.107 0.000 0.874 109 N CB 0.693 39.253 38.487 0.122 0.000 1.126 109 N HN 0.216 nan 8.380 nan 0.000 0.516 110 L N 0.840 122.132 121.223 0.116 0.000 2.362 110 L HA -0.131 4.209 4.340 0.001 0.000 0.219 110 L C 1.905 178.843 176.870 0.113 0.000 1.134 110 L CA 1.021 55.928 54.840 0.112 0.000 0.807 110 L CB -0.345 41.743 42.059 0.049 0.000 0.927 110 L HN 0.332 nan 8.230 nan 0.000 0.447 111 N N -1.298 117.457 118.700 0.091 0.000 2.453 111 N HA -0.155 4.585 4.740 0.001 0.000 0.183 111 N C 1.255 176.824 175.510 0.098 0.000 1.041 111 N CA 1.294 54.391 53.050 0.079 0.000 0.900 111 N CB -0.103 38.419 38.487 0.057 0.000 0.961 111 N HN 0.255 nan 8.380 nan 0.000 0.443 112 T N -4.784 109.845 114.554 0.125 0.000 3.084 112 T HA 0.064 4.415 4.350 0.001 0.000 0.270 112 T C -0.069 174.742 174.700 0.186 0.000 1.008 112 T CA -0.729 61.449 62.100 0.131 0.000 0.900 112 T CB -0.627 68.304 68.868 0.105 0.000 1.084 112 T HN 0.254 nan 8.240 nan 0.000 0.538 113 Y N 4.085 124.433 120.300 0.081 0.000 2.632 113 Y HA 0.408 4.958 4.550 0.001 0.000 0.329 113 Y C 0.096 176.086 175.900 0.150 0.000 1.174 113 Y CA -0.439 57.717 58.100 0.092 0.000 1.469 113 Y CB 0.365 38.797 38.460 -0.048 0.000 1.242 113 Y HN 0.355 nan 8.280 nan 0.000 0.540 114 S N 5.112 120.811 115.700 -0.002 0.000 2.557 114 S HA 0.390 4.861 4.470 0.001 0.000 0.291 114 S C 0.091 174.616 174.600 -0.125 0.000 1.116 114 S CA -1.133 57.072 58.200 0.009 0.000 0.992 114 S CB 1.991 65.173 63.200 -0.030 0.000 1.028 114 S HN 0.777 nan 8.310 nan 0.000 0.484 115 K N 1.576 121.962 120.400 -0.022 0.000 2.360 115 K HA -0.122 4.198 4.320 0.001 0.000 0.201 115 K C 1.876 178.369 176.600 -0.178 0.000 1.046 115 K CA 0.994 57.258 56.287 -0.038 0.000 0.945 115 K CB -0.148 32.364 32.500 0.021 0.000 0.750 115 K HN 0.745 nan 8.250 nan 0.000 0.464 116 K N 0.645 120.872 120.400 -0.288 0.000 2.152 116 K HA -0.183 4.137 4.320 0.001 0.000 0.206 116 K C 0.912 177.186 176.600 -0.544 0.000 1.048 116 K CA 1.425 57.458 56.287 -0.424 0.000 0.933 116 K CB -0.028 32.123 32.500 -0.582 0.000 0.721 116 K HN 0.131 nan 8.250 nan 0.000 0.447 117 Y N 0.442 120.432 120.300 -0.516 0.000 2.466 117 Y HA 0.233 4.784 4.550 0.001 0.000 0.272 117 Y C 0.565 176.051 175.900 -0.690 0.000 1.169 117 Y CA -0.076 57.527 58.100 -0.828 0.000 1.285 117 Y CB 0.034 37.556 38.460 -1.564 0.000 1.078 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 M N 0.213 119.648 119.600 -0.276 0.000 2.242 118 M HA 0.146 4.626 4.480 0.001 0.000 0.344 118 M C 0.473 176.768 176.300 -0.009 0.000 1.140 118 M CA -0.029 55.222 55.300 -0.082 0.000 1.160 118 M CB 0.676 33.277 32.600 0.001 0.000 1.491 118 M HN 0.130 nan 8.290 nan 0.000 0.459 119 L N 1.484 122.727 121.223 0.034 0.000 3.634 119 L HA -0.266 4.074 4.340 0.001 0.000 0.423 119 L C -0.846 176.046 176.870 0.036 0.000 1.253 119 L CA 0.055 54.918 54.840 0.038 0.000 0.885 119 L CB -2.069 40.002 42.059 0.019 0.000 1.789 119 L HN 0.605 nan 8.230 nan 0.000 0.904 120 Y N 2.054 122.290 120.300 -0.106 0.000 2.436 120 Y HA 0.363 4.913 4.550 0.001 0.000 0.336 120 Y C -1.411 174.380 175.900 -0.180 0.000 1.049 120 Y CA -2.202 55.809 58.100 -0.148 0.000 1.294 120 Y CB 0.766 39.141 38.460 -0.143 0.000 1.179 120 Y HN -0.008 nan 8.280 nan 0.000 0.520 121 P HA 0.065 nan 4.420 nan 0.000 0.271 121 P C -0.856 176.015 177.300 -0.716 0.000 1.216 121 P CA -0.288 62.403 63.100 -0.682 0.000 0.771 121 P CB 0.562 31.590 31.700 -1.121 0.000 0.864 125 L N 0.895 121.909 121.223 -0.348 0.000 2.607 125 L HA 0.337 4.677 4.340 0.001 0.000 0.228 125 L C -0.208 176.654 176.870 -0.012 0.000 1.123 125 L CA 0.175 54.893 54.840 -0.203 0.000 0.890 125 L CB 0.608 42.348 42.059 -0.532 0.000 1.103 125 L HN 0.322 nan 8.230 nan 0.000 0.468 126 c N 1.258 119.842 118.600 -0.026 0.000 2.647 126 c HA 0.428 4.998 4.570 0.001 0.000 0.273 126 c C 0.231 174.329 174.090 0.012 0.000 1.088 126 c CA -1.151 55.182 56.329 0.006 0.000 1.529 126 c CB -0.089 42.398 42.510 -0.039 0.000 1.810 126 c HN 0.094 nan 8.230 nan 0.000 0.422 127 K N 1.340 121.762 120.400 0.036 0.000 2.156 127 K HA 0.810 5.130 4.320 0.001 0.000 0.250 127 K C 0.569 177.198 176.600 0.048 0.000 0.955 127 K CA 0.317 56.631 56.287 0.045 0.000 0.855 127 K CB 1.719 34.251 32.500 0.052 0.000 1.101 127 K HN 0.974 nan 8.250 nan 0.000 0.434 128 G N 1.393 110.224 108.800 0.053 0.000 2.782 128 G HA2 -0.222 3.739 3.960 0.001 0.000 0.228 128 G HA3 -0.222 3.739 3.960 0.001 0.000 0.228 128 G C -1.121 173.831 174.900 0.087 0.000 1.372 128 G CA -0.003 45.133 45.100 0.061 0.000 0.862 128 G HN 0.772 nan 8.290 nan 0.000 0.547 129 E N -1.711 118.548 120.200 0.100 0.000 2.366 129 E HA 0.660 5.011 4.350 0.001 0.000 0.278 129 E C -1.100 175.586 176.600 0.142 0.000 0.923 129 E CA -1.273 55.219 56.400 0.152 0.000 0.761 129 E CB 1.705 31.493 29.700 0.147 0.000 1.231 129 E HN 0.524 nan 8.360 nan 0.000 0.443 130 L N 2.805 124.152 121.223 0.206 0.000 2.313 130 L HA 0.407 4.748 4.340 0.001 0.000 0.273 130 L C 0.111 177.135 176.870 0.257 0.000 1.028 130 L CA -0.816 54.133 54.840 0.181 0.000 0.871 130 L CB 0.425 42.523 42.059 0.066 0.000 1.242 130 L HN 0.709 nan 8.230 nan 0.000 0.434 133 c N 0.000 118.626 118.600 0.043 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 133 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568