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 2wcf_1_E DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.582 174.600 -0.030 0.000 1.055 0 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 0 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 1 T N -0.874 113.658 114.554 -0.037 0.000 2.862 1 T HA 0.696 5.046 4.350 -0.000 0.000 0.276 1 T C 1.340 175.985 174.700 -0.091 0.000 0.974 1 T CA 0.193 62.263 62.100 -0.050 0.000 0.966 1 T CB 0.909 69.755 68.868 -0.036 0.000 1.072 1 T HN 0.801 nan 8.240 nan 0.000 0.538 2 K N -0.015 120.313 120.400 -0.120 0.000 2.097 2 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 2 K C 2.158 178.559 176.600 -0.331 0.000 1.050 2 K CA 1.486 57.623 56.287 -0.250 0.000 0.938 2 K CB -1.291 31.085 32.500 -0.206 0.000 0.718 2 K HN 0.606 nan 8.250 nan 0.000 0.442 3 L N 1.584 122.736 121.223 -0.118 0.000 2.046 3 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 3 L C 2.302 179.173 176.870 0.001 0.000 1.077 3 L CA 2.141 56.978 54.840 -0.005 0.000 0.747 3 L CB -0.438 41.635 42.059 0.024 0.000 0.896 3 L HN 0.578 nan 8.230 nan 0.000 0.432 4 E N -0.488 119.695 120.200 -0.028 0.000 2.049 4 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 4 E C 2.040 178.634 176.600 -0.009 0.000 1.007 4 E CA 1.810 58.202 56.400 -0.014 0.000 0.809 4 E CB -0.221 29.468 29.700 -0.018 0.000 0.749 4 E HN 0.626 nan 8.360 nan 0.000 0.450 5 E N -0.081 120.081 120.200 -0.064 0.000 2.077 5 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 5 E C 2.006 178.648 176.600 0.070 0.000 0.989 5 E CA 1.137 57.518 56.400 -0.031 0.000 0.800 5 E CB -0.186 29.459 29.700 -0.093 0.000 0.746 5 E HN 0.454 nan 8.360 nan 0.000 0.452 6 H N 0.419 119.513 119.070 0.040 0.000 2.289 6 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 6 H C 2.352 177.721 175.328 0.068 0.000 1.091 6 H CA 1.150 57.229 56.048 0.051 0.000 1.274 6 H CB -0.075 29.712 29.762 0.043 0.000 1.364 6 H HN 0.084 nan 8.280 nan 0.000 0.490 7 L N 0.487 121.824 121.223 0.190 0.000 2.012 7 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 7 L C 2.659 179.597 176.870 0.114 0.000 1.073 7 L CA 1.313 56.236 54.840 0.139 0.000 0.748 7 L CB -0.425 41.680 42.059 0.076 0.000 0.891 7 L HN 0.420 nan 8.230 nan 0.000 0.431 8 E N 0.248 120.498 120.200 0.082 0.000 2.085 8 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 8 E C 2.112 178.777 176.600 0.108 0.000 0.994 8 E CA 1.363 57.805 56.400 0.070 0.000 0.801 8 E CB -0.144 29.590 29.700 0.057 0.000 0.743 8 E HN 0.523 nan 8.360 nan 0.000 0.453 9 G N 1.363 110.243 108.800 0.134 0.000 2.421 9 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 9 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 9 G C 1.632 176.636 174.900 0.174 0.000 1.171 9 G CA 0.947 46.134 45.100 0.146 0.000 0.775 9 G HN 0.243 nan 8.290 nan 0.000 0.543 10 I N 0.293 120.987 120.570 0.207 0.000 2.179 10 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 10 I C 2.810 179.147 176.117 0.366 0.000 1.088 10 I CA 0.550 62.018 61.300 0.281 0.000 1.357 10 I CB -0.461 37.723 38.000 0.306 0.000 1.051 10 I HN 0.026 nan 8.210 nan 0.000 0.409 11 V N 1.337 121.451 119.914 0.334 0.000 2.252 11 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 11 V C 2.390 178.521 176.094 0.062 0.000 1.056 11 V CA 2.429 64.858 62.300 0.214 0.000 1.022 11 V CB -0.956 30.804 31.823 -0.105 0.000 0.641 11 V HN 0.567 nan 8.190 nan 0.000 0.445 12 N N -0.029 118.735 118.700 0.106 0.000 2.137 12 N HA -0.193 4.546 4.740 -0.000 0.000 0.190 12 N C 1.809 177.428 175.510 0.181 0.000 1.017 12 N CA 1.888 55.032 53.050 0.157 0.000 0.859 12 N CB -0.138 38.439 38.487 0.149 0.000 1.002 12 N HN 0.497 nan 8.380 nan 0.000 0.428 13 I N -0.003 120.685 120.570 0.195 0.000 2.315 13 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 13 I C 2.077 178.321 176.117 0.211 0.000 1.117 13 I CA 0.580 62.007 61.300 0.211 0.000 1.404 13 I CB -0.304 37.818 38.000 0.204 0.000 1.071 13 I HN 0.060 nan 8.210 nan 0.000 0.419 14 F N 1.206 121.131 119.950 -0.041 0.000 2.102 14 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 14 F C 2.503 178.327 175.800 0.040 0.000 1.105 14 F CA 1.963 59.827 58.000 -0.227 0.000 1.239 14 F CB -0.659 38.160 39.000 -0.302 0.000 0.991 14 F HN 0.131 nan 8.300 nan 0.000 0.474 15 H N -0.989 118.062 119.070 -0.032 0.000 2.389 15 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 15 H C 2.261 177.527 175.328 -0.102 0.000 1.081 15 H CA 0.911 56.883 56.048 -0.125 0.000 1.345 15 H CB -0.103 29.689 29.762 0.052 0.000 1.393 15 H HN 0.364 nan 8.280 nan 0.000 0.520 16 Q N -0.152 119.725 119.800 0.129 0.000 2.197 16 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 16 Q C 1.228 177.189 176.000 -0.065 0.000 0.993 16 Q CA 1.827 57.659 55.803 0.048 0.000 0.883 16 Q CB -0.010 28.788 28.738 0.101 0.000 0.916 16 Q HN 0.587 nan 8.270 nan 0.000 0.418 17 Y N -1.313 118.886 120.300 -0.170 0.000 2.476 17 Y HA -0.034 4.516 4.550 -0.000 0.000 0.283 17 Y C 2.520 178.268 175.900 -0.254 0.000 1.109 17 Y CA 1.001 58.982 58.100 -0.198 0.000 1.246 17 Y CB 0.415 38.741 38.460 -0.222 0.000 1.068 17 Y HN 0.144 nan 8.280 nan 0.000 0.552 18 S N -1.053 114.508 115.700 -0.231 0.000 2.458 18 S HA -0.076 4.393 4.470 -0.000 0.000 0.223 18 S C 1.914 176.425 174.600 -0.149 0.000 1.019 18 S CA 0.686 58.706 58.200 -0.300 0.000 0.937 18 S CB -0.970 61.874 63.200 -0.593 0.000 0.788 18 S HN 0.250 nan 8.310 nan 0.000 0.511 19 V N 0.440 120.291 119.914 -0.106 0.000 2.809 19 V HA 0.087 4.207 4.120 -0.000 0.000 0.256 19 V C 2.292 178.362 176.094 -0.040 0.000 1.080 19 V CA 0.926 63.202 62.300 -0.040 0.000 1.102 19 V CB -1.048 30.762 31.823 -0.022 0.000 0.705 19 V HN 0.281 nan 8.190 nan 0.000 0.475 20 R N 1.670 122.128 120.500 -0.070 0.000 2.117 20 R HA 0.086 4.426 4.340 -0.000 0.000 0.243 20 R C 1.088 177.363 176.300 -0.041 0.000 1.143 20 R CA 2.216 58.276 56.100 -0.068 0.000 0.968 20 R CB -0.419 29.822 30.300 -0.099 0.000 0.863 20 R HN 0.732 nan 8.270 nan 0.000 0.444 21 K N -0.623 119.758 120.400 -0.032 0.000 2.507 21 K HA 0.523 4.843 4.320 -0.000 0.000 0.284 21 K C 0.416 177.012 176.600 -0.006 0.000 1.038 21 K CA -0.342 55.935 56.287 -0.017 0.000 0.903 21 K CB -0.211 32.278 32.500 -0.018 0.000 1.531 21 K HN 0.169 nan 8.250 nan 0.000 0.430 22 G N -1.335 107.467 108.800 0.003 0.000 2.672 22 G HA2 0.102 4.062 3.960 -0.000 0.000 0.324 22 G HA3 0.102 4.062 3.960 -0.000 0.000 0.324 22 G C 0.926 175.845 174.900 0.032 0.000 1.286 22 G CA 1.781 46.889 45.100 0.013 0.000 1.004 22 G HN 2.553 nan 8.290 nan 0.000 0.548 23 H N -0.204 118.883 119.070 0.028 0.000 2.505 23 H HA 0.595 5.151 4.556 -0.000 0.000 0.351 23 H C 1.252 176.599 175.328 0.032 0.000 1.151 23 H CA 0.197 56.279 56.048 0.057 0.000 1.339 23 H CB 0.520 30.296 29.762 0.023 0.000 1.483 23 H HN 1.372 nan 8.280 nan 0.000 0.558 24 F N 0.798 120.727 119.950 -0.033 0.000 2.502 24 F HA 0.025 4.551 4.527 -0.000 0.000 0.298 24 F C 0.603 176.359 175.800 -0.075 0.000 1.111 24 F CA 1.036 58.996 58.000 -0.068 0.000 1.445 24 F CB 0.328 39.282 39.000 -0.077 0.000 1.081 24 F HN 0.566 nan 8.300 nan 0.000 0.558 25 D N -0.324 119.611 120.400 -0.775 0.000 2.513 25 D HA 0.178 4.817 4.640 -0.000 0.000 0.222 25 D C 0.288 176.520 176.300 -0.113 0.000 1.210 25 D CA 0.441 54.114 54.000 -0.545 0.000 0.825 25 D CB -0.415 39.910 40.800 -0.792 0.000 1.037 25 D HN 0.352 nan 8.370 nan 0.000 0.506 26 T N -1.684 112.801 114.554 -0.115 0.000 2.812 26 T HA 0.727 5.077 4.350 -0.000 0.000 0.294 26 T C -0.716 173.954 174.700 -0.050 0.000 1.159 26 T CA -1.015 61.101 62.100 0.026 0.000 1.008 26 T CB 1.882 70.783 68.868 0.055 0.000 1.289 26 T HN 0.236 nan 8.240 nan 0.000 0.514 27 L N -1.304 119.929 121.223 0.017 0.000 2.415 27 L HA 0.889 5.228 4.340 -0.000 0.000 0.256 27 L C -0.028 176.859 176.870 0.028 0.000 1.010 27 L CA -1.213 53.622 54.840 -0.007 0.000 0.826 27 L CB 1.906 43.941 42.059 -0.040 0.000 1.405 27 L HN 0.916 nan 8.230 nan 0.000 0.410 28 S N 0.033 115.742 115.700 0.014 0.000 2.572 28 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 28 S C 1.270 175.878 174.600 0.013 0.000 1.341 28 S CA 0.161 58.369 58.200 0.014 0.000 1.043 28 S CB 1.382 64.584 63.200 0.004 0.000 0.887 28 S HN 1.145 nan 8.310 nan 0.000 0.516 29 K N 3.168 123.575 120.400 0.010 0.000 2.059 29 K HA -0.072 4.248 4.320 -0.000 0.000 0.212 29 K C 2.457 179.037 176.600 -0.033 0.000 1.050 29 K CA 2.251 58.537 56.287 -0.002 0.000 0.927 29 K CB -2.058 30.440 32.500 -0.003 0.000 0.714 29 K HN 1.083 nan 8.250 nan 0.000 0.447 30 G N 0.820 109.600 108.800 -0.033 0.000 2.545 30 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 30 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 30 G C 1.715 176.589 174.900 -0.043 0.000 1.126 30 G CA 1.296 46.367 45.100 -0.049 0.000 0.754 30 G HN 0.757 nan 8.290 nan 0.000 0.583 31 E N -0.306 119.886 120.200 -0.013 0.000 2.299 31 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 31 E C 2.929 179.528 176.600 -0.001 0.000 0.998 31 E CA 0.515 56.927 56.400 0.021 0.000 0.851 31 E CB -0.158 29.574 29.700 0.053 0.000 0.795 31 E HN 0.421 nan 8.360 nan 0.000 0.492 32 L N 1.512 122.720 121.223 -0.026 0.000 2.056 32 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 32 L C 2.679 179.493 176.870 -0.093 0.000 1.078 32 L CA 2.507 57.326 54.840 -0.034 0.000 0.749 32 L CB -2.231 39.845 42.059 0.029 0.000 0.901 32 L HN 0.253 nan 8.230 nan 0.000 0.433 33 K N -0.555 119.738 120.400 -0.178 0.000 2.000 33 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 33 K C 2.494 178.941 176.600 -0.255 0.000 1.053 33 K CA 3.951 59.997 56.287 -0.402 0.000 0.946 33 K CB -1.723 30.509 32.500 -0.446 0.000 0.723 33 K HN 1.154 nan 8.250 nan 0.000 0.446 34 Q N 0.449 120.176 119.800 -0.123 0.000 2.045 34 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 34 Q C 2.423 178.428 176.000 0.008 0.000 0.991 34 Q CA 2.136 57.934 55.803 -0.009 0.000 0.851 34 Q CB -0.881 27.900 28.738 0.071 0.000 0.911 34 Q HN 0.695 nan 8.270 nan 0.000 0.418 35 L N -0.390 120.765 121.223 -0.113 0.000 1.970 35 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 35 L C 2.769 179.535 176.870 -0.173 0.000 1.071 35 L CA 1.906 56.469 54.840 -0.461 0.000 0.751 35 L CB -0.292 41.367 42.059 -0.666 0.000 0.889 35 L HN 0.572 nan 8.230 nan 0.000 0.432 36 L N -0.667 120.531 121.223 -0.041 0.000 1.990 36 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 36 L C 2.751 179.693 176.870 0.121 0.000 1.072 36 L CA 2.139 57.027 54.840 0.080 0.000 0.755 36 L CB -1.106 41.075 42.059 0.203 0.000 0.889 36 L HN 0.461 nan 8.230 nan 0.000 0.432 37 T N -0.416 114.223 114.554 0.142 0.000 2.684 37 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 37 T C 2.113 176.880 174.700 0.112 0.000 1.036 37 T CA 2.551 64.762 62.100 0.185 0.000 1.148 37 T CB -0.047 68.924 68.868 0.172 0.000 0.863 37 T HN 0.401 nan 8.240 nan 0.000 0.436 38 K N 1.560 122.013 120.400 0.089 0.000 1.980 38 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 38 K C 2.115 178.760 176.600 0.074 0.000 1.043 38 K CA 1.683 58.025 56.287 0.090 0.000 0.938 38 K CB -1.175 31.402 32.500 0.129 0.000 0.724 38 K HN 0.634 nan 8.250 nan 0.000 0.438 39 E N 0.325 120.561 120.200 0.060 0.000 2.401 39 E HA -0.050 4.300 4.350 -0.000 0.000 0.199 39 E C 0.738 177.361 176.600 0.039 0.000 1.023 39 E CA 0.697 57.128 56.400 0.052 0.000 0.859 39 E CB -0.089 29.629 29.700 0.031 0.000 0.780 39 E HN 0.601 nan 8.360 nan 0.000 0.523 40 L N -0.075 121.170 121.223 0.037 0.000 3.096 40 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 40 L C 1.415 178.296 176.870 0.018 0.000 1.311 40 L CA -0.366 54.482 54.840 0.014 0.000 0.943 40 L CB 0.556 42.609 42.059 -0.011 0.000 1.348 40 L HN -0.121 nan 8.230 nan 0.000 0.562 41 A N 0.900 123.739 122.820 0.032 0.000 1.849 41 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 41 A C 2.034 179.625 177.584 0.011 0.000 1.202 41 A CA 2.149 54.205 52.037 0.031 0.000 0.629 41 A CB -0.357 18.664 19.000 0.036 0.000 0.834 41 A HN 0.549 nan 8.150 nan 0.000 0.447 42 N N -0.447 118.260 118.700 0.012 0.000 2.043 42 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 42 N C 1.852 177.361 175.510 -0.003 0.000 1.037 42 N CA 2.042 55.096 53.050 0.006 0.000 0.851 42 N CB -1.192 37.303 38.487 0.013 0.000 1.027 42 N HN 0.527 nan 8.380 nan 0.000 0.422 43 T N 2.460 117.009 114.554 -0.009 0.000 2.607 43 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 43 T C 2.115 176.781 174.700 -0.057 0.000 1.049 43 T CA 0.999 63.082 62.100 -0.029 0.000 1.162 43 T CB -0.381 68.457 68.868 -0.049 0.000 0.863 43 T HN 0.183 nan 8.240 nan 0.000 0.424 44 I N 1.542 122.072 120.570 -0.067 0.000 2.194 44 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 44 I C 3.089 179.158 176.117 -0.080 0.000 1.093 44 I CA 1.951 63.191 61.300 -0.099 0.000 1.355 44 I CB -0.683 37.258 38.000 -0.097 0.000 1.046 44 I HN 0.317 nan 8.210 nan 0.000 0.413 45 K N 0.865 121.238 120.400 -0.045 0.000 2.034 45 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 45 K C 1.629 178.209 176.600 -0.035 0.000 1.051 45 K CA 2.189 58.456 56.287 -0.034 0.000 0.931 45 K CB -1.498 30.992 32.500 -0.016 0.000 0.715 45 K HN 0.425 nan 8.250 nan 0.000 0.446 46 N N 0.526 119.213 118.700 -0.021 0.000 2.513 46 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 46 N C 0.311 175.808 175.510 -0.022 0.000 1.056 46 N CA 0.639 53.694 53.050 0.007 0.000 0.907 46 N CB -0.392 38.138 38.487 0.072 0.000 0.954 46 N HN 0.587 nan 8.380 nan 0.000 0.445 47 I N 1.261 121.782 120.570 -0.082 0.000 2.471 47 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 47 I C 1.624 177.686 176.117 -0.092 0.000 1.079 47 I CA -0.184 61.038 61.300 -0.129 0.000 1.398 47 I CB 1.010 38.911 38.000 -0.165 0.000 1.403 47 I HN 0.016 nan 8.210 nan 0.000 0.530 48 K N 3.741 124.090 120.400 -0.085 0.000 2.305 48 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 48 K C 0.711 177.281 176.600 -0.050 0.000 1.047 48 K CA 1.274 57.536 56.287 -0.041 0.000 0.976 48 K CB -0.869 31.635 32.500 0.008 0.000 0.765 48 K HN 0.839 nan 8.250 nan 0.000 0.474 49 D N 0.451 120.805 120.400 -0.077 0.000 2.443 49 D HA 0.504 5.144 4.640 -0.000 0.000 0.221 49 D C 1.308 177.555 176.300 -0.089 0.000 1.097 49 D CA 0.248 54.205 54.000 -0.072 0.000 0.865 49 D CB 0.531 41.289 40.800 -0.071 0.000 1.034 49 D HN 0.514 nan 8.370 nan 0.000 0.511 50 K N 0.427 120.782 120.400 -0.074 0.000 2.001 50 K HA 0.120 4.440 4.320 -0.000 0.000 0.214 50 K C 2.516 179.057 176.600 -0.099 0.000 1.050 50 K CA 2.056 58.292 56.287 -0.084 0.000 0.934 50 K CB -0.941 31.526 32.500 -0.056 0.000 0.718 50 K HN 1.159 nan 8.250 nan 0.000 0.443 51 A N 0.368 123.144 122.820 -0.073 0.000 2.168 51 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 51 A C 2.471 180.008 177.584 -0.078 0.000 1.152 51 A CA 1.261 53.260 52.037 -0.063 0.000 0.716 51 A CB -0.461 18.516 19.000 -0.039 0.000 0.794 51 A HN 0.287 nan 8.150 nan 0.000 0.465 52 V N 0.536 120.390 119.914 -0.099 0.000 2.214 52 V HA -0.291 3.829 4.120 -0.000 0.000 0.244 52 V C 2.412 178.416 176.094 -0.152 0.000 1.045 52 V CA 2.091 64.323 62.300 -0.112 0.000 0.993 52 V CB -0.581 31.166 31.823 -0.126 0.000 0.633 52 V HN 0.554 nan 8.190 nan 0.000 0.449 53 I N 0.824 121.251 120.570 -0.237 0.000 2.248 53 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 53 I C 2.473 178.368 176.117 -0.370 0.000 1.107 53 I CA 2.393 63.444 61.300 -0.416 0.000 1.373 53 I CB -1.506 36.142 38.000 -0.587 0.000 1.055 53 I HN 0.614 nan 8.210 nan 0.000 0.418 54 D N 0.261 120.535 120.400 -0.210 0.000 2.371 54 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 54 D C 1.945 178.246 176.300 0.002 0.000 0.986 54 D CA 1.250 55.209 54.000 -0.070 0.000 0.899 54 D CB -0.315 40.458 40.800 -0.044 0.000 0.902 54 D HN 0.616 nan 8.370 nan 0.000 0.530 55 E N 0.245 120.432 120.200 -0.021 0.000 2.035 55 E HA 0.177 4.526 4.350 -0.000 0.000 0.191 55 E C 2.084 178.715 176.600 0.052 0.000 0.966 55 E CA 0.581 56.987 56.400 0.010 0.000 0.823 55 E CB -0.734 28.958 29.700 -0.013 0.000 0.791 55 E HN 0.542 nan 8.360 nan 0.000 0.459 56 I N -0.110 120.483 120.570 0.038 0.000 2.203 56 I HA -0.346 3.823 4.170 -0.000 0.000 0.237 56 I C 2.522 178.777 176.117 0.230 0.000 0.993 56 I CA 2.284 63.643 61.300 0.100 0.000 1.277 56 I CB -0.423 37.620 38.000 0.071 0.000 0.984 56 I HN 0.287 nan 8.210 nan 0.000 0.402 57 F N 0.916 120.853 119.950 -0.022 0.000 2.250 57 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 57 F C 2.883 178.677 175.800 -0.010 0.000 1.077 57 F CA 1.689 59.680 58.000 -0.015 0.000 1.348 57 F CB -1.485 37.505 39.000 -0.016 0.000 1.040 57 F HN 0.278 nan 8.300 nan 0.000 0.509 58 Q N 0.120 120.030 119.800 0.184 0.000 2.020 58 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 58 Q C 2.581 178.615 176.000 0.056 0.000 0.974 58 Q CA 1.413 57.271 55.803 0.091 0.000 0.829 58 Q CB -1.830 26.946 28.738 0.063 0.000 0.894 58 Q HN 0.401 nan 8.270 nan 0.000 0.433 59 G N -0.164 108.670 108.800 0.057 0.000 2.559 59 G HA2 0.034 3.993 3.960 -0.000 0.000 0.216 59 G HA3 0.034 3.993 3.960 -0.000 0.000 0.216 59 G C 1.541 176.456 174.900 0.025 0.000 1.126 59 G CA 0.823 45.944 45.100 0.035 0.000 0.778 59 G HN 0.447 nan 8.290 nan 0.000 0.543 60 L N -0.040 121.198 121.223 0.025 0.000 2.102 60 L HA 0.086 4.426 4.340 -0.000 0.000 0.202 60 L C 3.158 180.004 176.870 -0.039 0.000 1.076 60 L CA 1.400 56.230 54.840 -0.015 0.000 0.761 60 L CB -0.817 41.207 42.059 -0.059 0.000 0.921 60 L HN 0.388 nan 8.230 nan 0.000 0.444 61 D N 0.221 120.593 120.400 -0.045 0.000 2.084 61 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 61 D C 1.851 178.139 176.300 -0.020 0.000 0.990 61 D CA 1.232 55.206 54.000 -0.044 0.000 0.826 61 D CB -0.425 40.354 40.800 -0.035 0.000 0.971 61 D HN 0.388 nan 8.370 nan 0.000 0.453 62 A N -1.083 121.734 122.820 -0.006 0.000 2.207 62 A HA 0.417 4.737 4.320 -0.000 0.000 0.205 62 A C 1.335 178.919 177.584 -0.000 0.000 1.310 62 A CA 1.775 53.813 52.037 0.000 0.000 0.926 62 A CB -1.430 17.575 19.000 0.007 0.000 0.778 62 A HN 1.345 nan 8.150 nan 0.000 0.497 63 N N -0.170 118.527 118.700 -0.005 0.000 2.537 63 N HA 0.091 4.831 4.740 -0.000 0.000 0.239 63 N C 0.638 176.144 175.510 -0.007 0.000 1.402 63 N CA 0.234 53.283 53.050 -0.002 0.000 1.311 63 N CB -1.255 37.234 38.487 0.003 0.000 1.386 63 N HN 0.630 nan 8.380 nan 0.000 0.561 64 Q N -1.094 118.697 119.800 -0.014 0.000 2.576 64 Q HA -0.082 4.258 4.340 -0.000 0.000 0.218 64 Q C -0.411 175.583 176.000 -0.010 0.000 0.983 64 Q CA 1.237 57.029 55.803 -0.019 0.000 0.920 64 Q CB -0.131 28.591 28.738 -0.027 0.000 0.973 64 Q HN 0.516 nan 8.270 nan 0.000 0.528 65 D N 0.406 120.804 120.400 -0.003 0.000 2.454 65 D HA 0.020 4.660 4.640 -0.000 0.000 0.219 65 D C -0.267 176.037 176.300 0.007 0.000 1.081 65 D CA 0.161 54.161 54.000 0.001 0.000 0.867 65 D CB 0.429 41.230 40.800 0.001 0.000 1.054 65 D HN 0.047 nan 8.370 nan 0.000 0.500 66 E N 1.422 121.627 120.200 0.009 0.000 2.360 66 E HA 0.127 4.477 4.350 -0.000 0.000 0.269 66 E C 0.266 176.879 176.600 0.021 0.000 1.022 66 E CA -0.378 56.031 56.400 0.015 0.000 0.887 66 E CB 0.879 30.588 29.700 0.015 0.000 0.990 66 E HN 0.111 nan 8.360 nan 0.000 0.426 67 Q N 0.661 120.477 119.800 0.026 0.000 2.340 67 Q HA 0.395 4.735 4.340 -0.000 0.000 0.249 67 Q C -0.034 175.996 176.000 0.051 0.000 0.957 67 Q CA -0.178 55.646 55.803 0.036 0.000 0.882 67 Q CB 1.523 30.281 28.738 0.033 0.000 1.235 67 Q HN 0.504 nan 8.270 nan 0.000 0.439 68 V N 0.011 119.971 119.914 0.076 0.000 2.876 68 V HA 0.593 4.712 4.120 -0.000 0.000 0.312 68 V C -0.887 175.302 176.094 0.159 0.000 1.085 68 V CA -0.874 61.483 62.300 0.094 0.000 0.945 68 V CB 2.192 34.066 31.823 0.086 0.000 1.017 68 V HN 0.864 nan 8.190 nan 0.000 0.428 69 D N 2.998 123.483 120.400 0.142 0.000 2.549 69 D HA 0.266 4.906 4.640 -0.000 0.000 0.270 69 D C 0.883 177.214 176.300 0.051 0.000 1.181 69 D CA -0.424 53.695 54.000 0.199 0.000 1.070 69 D CB 0.516 41.400 40.800 0.140 0.000 1.154 69 D HN 0.457 nan 8.370 nan 0.000 0.602 70 F N -0.372 119.410 119.950 -0.279 0.000 2.120 70 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 70 F C 2.390 178.057 175.800 -0.221 0.000 1.095 70 F CA 2.012 59.602 58.000 -0.685 0.000 1.249 70 F CB -0.035 38.675 39.000 -0.483 0.000 0.995 70 F HN 0.424 nan 8.300 nan 0.000 0.480 71 Q N -0.008 119.863 119.800 0.117 0.000 2.050 71 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 71 Q C 2.252 178.234 176.000 -0.030 0.000 0.980 71 Q CA 1.975 57.837 55.803 0.099 0.000 0.840 71 Q CB -0.311 28.483 28.738 0.093 0.000 0.898 71 Q HN 0.626 nan 8.270 nan 0.000 0.424 72 E N -0.656 119.531 120.200 -0.021 0.000 2.274 72 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 72 E C 1.598 178.158 176.600 -0.067 0.000 0.996 72 E CA 0.672 57.055 56.400 -0.029 0.000 0.840 72 E CB -0.116 29.591 29.700 0.011 0.000 0.772 72 E HN 0.410 nan 8.360 nan 0.000 0.491 73 F N 0.537 120.303 119.950 -0.307 0.000 2.149 73 F HA -0.061 4.465 4.527 -0.000 0.000 0.294 73 F C 1.779 177.329 175.800 -0.416 0.000 1.095 73 F CA 0.770 58.537 58.000 -0.388 0.000 1.276 73 F CB -0.120 38.514 39.000 -0.609 0.000 1.023 73 F HN 0.008 nan 8.300 nan 0.000 0.480 74 I N 0.336 120.412 120.570 -0.824 0.000 2.614 74 I HA -0.195 3.975 4.170 -0.000 0.000 0.258 74 I C 2.598 178.486 176.117 -0.381 0.000 1.189 74 I CA 1.403 62.275 61.300 -0.714 0.000 1.462 74 I CB -1.421 36.328 38.000 -0.418 0.000 1.092 74 I HN 0.383 nan 8.210 nan 0.000 0.442 75 S N 0.763 116.307 115.700 -0.260 0.000 2.338 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.218 75 S C 2.101 176.592 174.600 -0.182 0.000 1.032 75 S CA 0.976 59.080 58.200 -0.160 0.000 0.999 75 S CB -0.114 63.030 63.200 -0.094 0.000 0.905 75 S HN 0.374 nan 8.310 nan 0.000 0.439 76 L N 1.172 122.282 121.223 -0.188 0.000 2.046 76 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 76 L C 2.592 179.337 176.870 -0.208 0.000 1.077 76 L CA 1.064 55.815 54.840 -0.149 0.000 0.747 76 L CB -0.748 41.266 42.059 -0.075 0.000 0.896 76 L HN 0.260 nan 8.230 nan 0.000 0.432 77 V N 0.333 120.031 119.914 -0.360 0.000 2.287 77 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 77 V C 2.751 178.686 176.094 -0.265 0.000 1.053 77 V CA 1.906 63.985 62.300 -0.368 0.000 1.027 77 V CB -0.697 30.758 31.823 -0.613 0.000 0.646 77 V HN 0.502 nan 8.190 nan 0.000 0.447 78 A N -0.375 122.297 122.820 -0.247 0.000 2.019 78 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 78 A C 2.091 179.576 177.584 -0.165 0.000 1.164 78 A CA 1.667 53.605 52.037 -0.164 0.000 0.644 78 A CB -0.443 18.489 19.000 -0.114 0.000 0.805 78 A HN 0.547 nan 8.150 nan 0.000 0.449 79 I N -0.458 120.014 120.570 -0.163 0.000 2.141 79 I HA -0.209 3.961 4.170 -0.000 0.000 0.236 79 I C 2.982 178.984 176.117 -0.191 0.000 1.071 79 I CA 1.222 62.432 61.300 -0.149 0.000 1.345 79 I CB -1.045 36.884 38.000 -0.119 0.000 1.066 79 I HN 0.326 nan 8.210 nan 0.000 0.406 80 A N 1.190 123.896 122.820 -0.190 0.000 1.986 80 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 80 A C 2.424 179.845 177.584 -0.271 0.000 1.171 80 A CA 1.388 53.295 52.037 -0.215 0.000 0.640 80 A CB -0.901 17.988 19.000 -0.185 0.000 0.811 80 A HN 0.443 nan 8.150 nan 0.000 0.451 81 L N -0.166 120.885 121.223 -0.287 0.000 2.083 81 L HA -0.248 4.091 4.340 -0.000 0.000 0.209 81 L C 2.745 179.176 176.870 -0.732 0.000 1.083 81 L CA 2.417 57.027 54.840 -0.383 0.000 0.752 81 L CB -0.402 41.495 42.059 -0.271 0.000 0.899 81 L HN 0.716 nan 8.230 nan 0.000 0.433 82 K N -0.424 119.562 120.400 -0.690 0.000 2.062 82 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 82 K C 2.048 178.330 176.600 -0.529 0.000 1.051 82 K CA 1.124 56.913 56.287 -0.830 0.000 0.941 82 K CB -0.554 31.703 32.500 -0.403 0.000 0.719 82 K HN 0.145 nan 8.250 nan 0.000 0.440 83 A N 1.986 124.580 122.820 -0.378 0.000 1.940 83 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 83 A C 2.238 179.530 177.584 -0.488 0.000 1.190 83 A CA 2.066 53.898 52.037 -0.342 0.000 0.647 83 A CB -0.967 17.876 19.000 -0.262 0.000 0.821 83 A HN 0.560 nan 8.150 nan 0.000 0.457 84 A N -0.735 121.814 122.820 -0.452 0.000 2.648 84 A HA 0.399 4.719 4.320 -0.000 0.000 0.269 84 A C 0.349 177.656 177.584 -0.462 0.000 1.392 84 A CA 0.148 51.956 52.037 -0.383 0.000 1.019 84 A CB -1.357 17.512 19.000 -0.218 0.000 1.009 84 A HN 0.714 nan 8.150 nan 0.000 0.565 85 H N -2.170 116.717 119.070 -0.305 0.000 2.151 85 H HA -0.282 4.274 4.556 -0.000 0.000 0.329 85 H C 0.125 175.168 175.328 -0.476 0.000 0.945 85 H CA 1.046 56.904 56.048 -0.317 0.000 1.093 85 H CB -2.134 27.502 29.762 -0.211 0.000 1.568 85 H HN 0.722 nan 8.280 nan 0.000 0.360 86 Y N -3.679 116.441 120.300 -0.299 0.000 4.879 86 Y HA -0.361 4.189 4.550 -0.000 0.000 0.235 86 Y C 0.898 176.673 175.900 -0.208 0.000 0.988 86 Y CA 1.122 59.084 58.100 -0.229 0.000 1.960 86 Y CB -1.946 36.422 38.460 -0.154 0.000 1.534 86 Y HN 0.692 nan 8.280 nan 0.000 0.550 87 H N 0.556 119.676 119.070 0.083 0.000 2.955 87 H HA 0.223 4.779 4.556 -0.000 0.000 0.290 87 H C 1.328 176.658 175.328 0.003 0.000 1.047 87 H CA 0.754 56.830 56.048 0.047 0.000 1.484 87 H CB 1.018 30.803 29.762 0.038 0.000 1.501 87 H HN 0.430 nan 8.280 nan 0.000 0.521 88 T N -1.318 113.298 114.554 0.104 0.000 2.901 88 T HA -0.027 4.323 4.350 -0.000 0.000 0.252 88 T C 1.438 176.168 174.700 0.050 0.000 1.035 88 T CA 0.784 62.914 62.100 0.050 0.000 1.142 88 T CB -0.670 68.213 68.868 0.025 0.000 0.869 88 T HN 0.842 nan 8.240 nan 0.000 0.442 89 H N 0.000 119.104 119.070 0.057 0.000 2.539 89 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 89 H CA 0.000 56.069 56.048 0.036 0.000 1.023 89 H CB 0.000 29.782 29.762 0.033 0.000 1.292 89 H HN 0.000 nan 8.280 nan 0.000 0.496