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 2f56_1_B DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.052 176.094 -0.070 0.000 1.182 1 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 1 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 2 I N 3.637 124.159 120.570 -0.080 0.000 2.354 2 I HA 0.603 4.770 4.170 -0.004 0.000 0.286 2 I C 0.038 176.151 176.117 -0.006 0.000 1.007 2 I CA -0.193 61.080 61.300 -0.045 0.000 1.167 2 I CB 1.576 39.538 38.000 -0.063 0.000 1.320 2 I HN 0.895 nan 8.210 nan 0.000 0.458 3 N N 3.347 122.039 118.700 -0.014 0.000 2.381 3 N HA 0.031 4.768 4.740 -0.004 0.000 0.257 3 N C -0.288 175.189 175.510 -0.056 0.000 1.409 3 N CA -0.415 52.636 53.050 0.003 0.000 0.836 3 N CB 0.230 38.674 38.487 -0.072 0.000 1.384 3 N HN 0.504 nan 8.380 nan 0.000 0.490 4 T N -3.187 111.339 114.554 -0.047 0.000 2.943 4 T HA 0.469 4.816 4.350 -0.004 0.000 0.284 4 T C 0.993 175.658 174.700 -0.058 0.000 1.015 4 T CA -0.581 61.468 62.100 -0.084 0.000 1.042 4 T CB 0.661 69.529 68.868 0.001 0.000 1.055 4 T HN -0.136 nan 8.240 nan 0.000 0.500 5 F N 0.809 120.788 119.950 0.049 0.000 2.065 5 F HA -0.095 4.430 4.527 -0.005 0.000 0.298 5 F C 2.406 178.233 175.800 0.046 0.000 1.112 5 F CA 1.705 59.735 58.000 0.050 0.000 1.212 5 F CB -0.588 38.437 39.000 0.041 0.000 0.975 5 F HN 0.612 nan 8.300 nan 0.000 0.476 6 D N -0.451 120.084 120.400 0.226 0.000 2.123 6 D HA -0.088 4.549 4.640 -0.004 0.000 0.200 6 D C 2.524 178.886 176.300 0.104 0.000 0.976 6 D CA 1.455 55.538 54.000 0.138 0.000 0.831 6 D CB -0.853 40.008 40.800 0.100 0.000 0.974 6 D HN 0.348 nan 8.370 nan 0.000 0.469 7 G N 0.928 109.781 108.800 0.090 0.000 2.446 7 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.217 7 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.217 7 G C 1.858 176.819 174.900 0.102 0.000 1.168 7 G CA 0.684 45.836 45.100 0.085 0.000 0.771 7 G HN 0.221 nan 8.290 nan 0.000 0.551 8 V N 1.312 121.272 119.914 0.076 0.000 2.548 8 V HA -0.007 4.110 4.120 -0.004 0.000 0.249 8 V C 3.242 179.376 176.094 0.067 0.000 1.055 8 V CA 1.697 64.025 62.300 0.047 0.000 1.065 8 V CB -0.510 31.309 31.823 -0.007 0.000 0.681 8 V HN 0.475 nan 8.190 nan 0.000 0.462 9 A N 0.014 122.893 122.820 0.099 0.000 1.902 9 A HA -0.225 4.092 4.320 -0.004 0.000 0.217 9 A C 1.998 179.614 177.584 0.053 0.000 1.181 9 A CA 1.954 54.051 52.037 0.100 0.000 0.623 9 A CB -0.517 18.562 19.000 0.132 0.000 0.818 9 A HN 0.516 nan 8.150 nan 0.000 0.443 10 D N -1.831 118.598 120.400 0.049 0.000 2.149 10 D HA -0.115 4.523 4.640 -0.004 0.000 0.201 10 D C 1.653 177.914 176.300 -0.064 0.000 0.972 10 D CA 1.195 55.186 54.000 -0.016 0.000 0.835 10 D CB -0.406 40.394 40.800 -0.001 0.000 0.966 10 D HN 0.568 nan 8.370 nan 0.000 0.476 11 Y N 1.452 121.703 120.300 -0.082 0.000 2.181 11 Y HA -0.162 4.386 4.550 -0.005 0.000 0.288 11 Y C 2.244 178.045 175.900 -0.165 0.000 1.146 11 Y CA 1.240 59.315 58.100 -0.042 0.000 1.164 11 Y CB -0.349 38.141 38.460 0.050 0.000 0.982 11 Y HN -0.103 nan 8.280 nan 0.000 0.515 12 L N -0.268 120.966 121.223 0.017 0.000 2.017 12 L HA -0.294 4.044 4.340 -0.004 0.000 0.208 12 L C 2.496 179.048 176.870 -0.531 0.000 1.073 12 L CA 1.762 56.495 54.840 -0.179 0.000 0.745 12 L CB -0.624 41.368 42.059 -0.112 0.000 0.894 12 L HN 0.268 nan 8.230 nan 0.000 0.432 13 Q N -1.028 118.532 119.800 -0.401 0.000 2.224 13 Q HA -0.131 4.206 4.340 -0.004 0.000 0.203 13 Q C 2.066 177.636 176.000 -0.716 0.000 0.970 13 Q CA 1.777 57.289 55.803 -0.484 0.000 0.865 13 Q CB -0.011 28.614 28.738 -0.188 0.000 0.922 13 Q HN 0.549 nan 8.270 nan 0.000 0.445 14 T N -0.735 113.342 114.554 -0.795 0.000 2.901 14 T HA -0.032 4.315 4.350 -0.004 0.000 0.252 14 T C 0.858 174.726 174.700 -1.386 0.000 1.035 14 T CA 0.845 62.312 62.100 -1.055 0.000 1.142 14 T CB -0.057 68.080 68.868 -1.218 0.000 0.869 14 T HN 0.250 nan 8.240 nan 0.000 0.442 15 Y N -0.014 119.755 120.300 -0.886 0.000 2.444 15 Y HA 0.307 4.854 4.550 -0.004 0.000 0.249 15 Y C 0.598 176.152 175.900 -0.577 0.000 1.134 15 Y CA -1.020 56.639 58.100 -0.735 0.000 1.261 15 Y CB -0.530 37.517 38.460 -0.688 0.000 1.143 15 Y HN 0.415 nan 8.280 nan 0.000 0.523 16 H N -0.154 118.680 119.070 -0.393 0.000 2.899 16 H HA -0.198 4.356 4.556 -0.003 0.000 0.282 16 H C -0.215 175.154 175.328 0.069 0.000 1.198 16 H CA 0.802 56.576 56.048 -0.456 0.000 1.140 16 H CB -1.694 27.927 29.762 -0.236 0.000 1.317 16 H HN 0.419 nan 8.280 nan 0.000 0.375 17 K N -0.422 120.069 120.400 0.152 0.000 2.555 17 K HA 0.620 4.938 4.320 -0.004 0.000 0.279 17 K C -0.905 175.807 176.600 0.185 0.000 0.986 17 K CA -1.153 55.262 56.287 0.214 0.000 0.880 17 K CB 2.082 34.710 32.500 0.214 0.000 1.474 17 K HN -0.019 nan 8.250 nan 0.000 0.433 18 L N 1.703 122.959 121.223 0.056 0.000 2.436 18 L HA 0.327 4.664 4.340 -0.004 0.000 0.265 18 L C -1.947 174.857 176.870 -0.110 0.000 1.168 18 L CA -1.933 52.834 54.840 -0.121 0.000 0.815 18 L CB 0.298 42.203 42.059 -0.256 0.000 1.109 18 L HN 0.523 nan 8.230 nan 0.000 0.462 19 P HA -0.046 nan 4.420 nan 0.000 0.270 19 P C -0.344 176.908 177.300 -0.080 0.000 1.221 19 P CA -0.090 62.671 63.100 -0.566 0.000 0.788 19 P CB 0.462 31.841 31.700 -0.536 0.000 0.904 20 D N 0.219 120.564 120.400 -0.090 0.000 2.363 20 D HA -0.079 4.558 4.640 -0.004 0.000 0.220 20 D C 1.010 177.288 176.300 -0.037 0.000 0.994 20 D CA 0.645 54.631 54.000 -0.022 0.000 0.890 20 D CB -0.322 40.463 40.800 -0.026 0.000 0.906 20 D HN 0.493 nan 8.370 nan 0.000 0.530 21 N N 0.061 118.708 118.700 -0.088 0.000 2.370 21 N HA -0.125 4.612 4.740 -0.004 0.000 0.198 21 N C -0.326 174.984 175.510 -0.333 0.000 1.156 21 N CA -0.057 52.873 53.050 -0.200 0.000 0.839 21 N CB -0.169 38.154 38.487 -0.272 0.000 0.989 21 N HN 0.147 nan 8.380 nan 0.000 0.468 22 Y N 1.233 121.483 120.300 -0.084 0.000 2.377 22 Y HA 0.539 5.087 4.550 -0.004 0.000 0.339 22 Y C 0.493 176.360 175.900 -0.055 0.000 1.011 22 Y CA -1.131 56.925 58.100 -0.072 0.000 1.093 22 Y CB 1.542 39.971 38.460 -0.053 0.000 1.201 22 Y HN -0.024 nan 8.280 nan 0.000 0.455 23 I N -0.664 119.949 120.570 0.072 0.000 2.769 23 I HA 0.684 4.851 4.170 -0.004 0.000 0.298 23 I C -0.153 175.979 176.117 0.025 0.000 1.128 23 I CA -1.080 60.237 61.300 0.029 0.000 1.031 23 I CB 2.216 40.193 38.000 -0.038 0.000 1.235 23 I HN 0.556 nan 8.210 nan 0.000 0.423 24 T N 0.542 115.123 114.554 0.045 0.000 2.766 24 T HA 0.302 4.650 4.350 -0.004 0.000 0.295 24 T C 0.803 175.519 174.700 0.027 0.000 1.024 24 T CA -0.464 61.668 62.100 0.055 0.000 1.018 24 T CB 1.198 70.112 68.868 0.077 0.000 1.002 24 T HN 0.783 nan 8.240 nan 0.000 0.532 25 K N 0.405 120.845 120.400 0.065 0.000 2.103 25 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 25 K C 2.694 179.419 176.600 0.210 0.000 1.048 25 K CA 1.438 57.811 56.287 0.144 0.000 0.930 25 K CB -0.332 32.318 32.500 0.250 0.000 0.716 25 K HN 0.532 nan 8.250 nan 0.000 0.444 26 S N 1.074 116.861 115.700 0.145 0.000 2.387 26 S HA -0.108 4.359 4.470 -0.004 0.000 0.226 26 S C 1.679 176.349 174.600 0.116 0.000 1.026 26 S CA 1.062 59.340 58.200 0.131 0.000 0.972 26 S CB -0.052 63.204 63.200 0.094 0.000 0.814 26 S HN 0.327 nan 8.310 nan 0.000 0.477 27 E N 1.373 121.625 120.200 0.087 0.000 2.077 27 E HA -0.120 4.228 4.350 -0.004 0.000 0.193 27 E C 2.349 178.993 176.600 0.074 0.000 0.989 27 E CA 1.062 57.502 56.400 0.066 0.000 0.800 27 E CB -0.245 29.481 29.700 0.043 0.000 0.746 27 E HN 0.502 nan 8.360 nan 0.000 0.452 28 A N 1.220 124.083 122.820 0.073 0.000 1.902 28 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 28 A C 2.059 179.814 177.584 0.284 0.000 1.181 28 A CA 1.469 53.560 52.037 0.089 0.000 0.623 28 A CB -0.466 18.447 19.000 -0.145 0.000 0.818 28 A HN 0.171 nan 8.150 nan 0.000 0.443 29 Q N -0.693 119.316 119.800 0.348 0.000 2.124 29 Q HA -0.078 4.260 4.340 -0.004 0.000 0.202 29 Q C 2.287 178.378 176.000 0.152 0.000 0.977 29 Q CA 1.318 57.286 55.803 0.274 0.000 0.850 29 Q CB -0.383 28.476 28.738 0.202 0.000 0.901 29 Q HN 0.689 nan 8.270 nan 0.000 0.429 30 A N 0.402 123.295 122.820 0.121 0.000 2.067 30 A HA -0.095 4.222 4.320 -0.004 0.000 0.219 30 A C 1.810 179.439 177.584 0.074 0.000 1.158 30 A CA 0.889 52.974 52.037 0.080 0.000 0.661 30 A CB -0.301 18.738 19.000 0.065 0.000 0.801 30 A HN 0.298 nan 8.150 nan 0.000 0.452 31 L N -1.884 119.395 121.223 0.092 0.000 2.509 31 L HA 0.223 4.561 4.340 -0.004 0.000 0.222 31 L C 1.555 178.479 176.870 0.091 0.000 1.123 31 L CA 0.624 55.511 54.840 0.079 0.000 0.856 31 L CB 0.074 42.175 42.059 0.070 0.000 0.985 31 L HN 0.560 nan 8.230 nan 0.000 0.456 32 G N -1.141 107.728 108.800 0.115 0.000 2.143 32 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.175 32 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.175 32 G C -0.307 174.679 174.900 0.145 0.000 1.004 32 G CA -0.485 44.672 45.100 0.095 0.000 0.671 32 G HN 0.247 nan 8.290 nan 0.000 0.512 33 W N 1.588 122.886 121.300 -0.004 0.000 2.303 33 W HA 0.529 5.186 4.660 -0.005 0.000 0.318 33 W C -0.191 176.326 176.519 -0.003 0.000 1.362 33 W CA -0.541 56.798 57.345 -0.010 0.000 1.234 33 W CB 0.891 30.343 29.460 -0.013 0.000 1.248 33 W HN 0.284 nan 8.180 nan 0.000 0.546 34 V N 9.403 129.039 119.914 -0.464 0.000 2.326 34 V HA 0.298 4.415 4.120 -0.004 0.000 0.281 34 V C 1.095 176.741 176.094 -0.747 0.000 1.015 34 V CA -0.085 61.882 62.300 -0.555 0.000 0.823 34 V CB 0.300 31.984 31.823 -0.232 0.000 1.009 34 V HN 0.863 nan 8.190 nan 0.000 0.436 35 A N 3.607 125.787 122.820 -1.067 0.000 1.917 35 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 35 A C 2.256 179.772 177.584 -0.112 0.000 1.182 35 A CA 2.509 54.142 52.037 -0.673 0.000 0.633 35 A CB -0.319 18.337 19.000 -0.573 0.000 0.819 35 A HN 0.684 nan 8.150 nan 0.000 0.448 36 S N -0.954 114.686 115.700 -0.101 0.000 2.474 36 S HA -0.052 4.415 4.470 -0.004 0.000 0.235 36 S C 1.705 176.401 174.600 0.160 0.000 0.997 36 S CA 1.323 59.581 58.200 0.096 0.000 0.949 36 S CB -0.097 63.111 63.200 0.014 0.000 0.766 36 S HN 0.632 nan 8.310 nan 0.000 0.517 37 K N 0.040 120.416 120.400 -0.041 0.000 2.361 37 K HA 0.187 4.505 4.320 -0.004 0.000 0.194 37 K C 1.010 177.365 176.600 -0.408 0.000 1.032 37 K CA 0.366 56.589 56.287 -0.107 0.000 1.048 37 K CB 0.342 32.790 32.500 -0.087 0.000 0.842 37 K HN 0.320 nan 8.250 nan 0.000 0.526 38 G N 3.495 111.930 108.800 -0.607 0.000 2.323 38 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.292 38 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.292 38 G C 0.040 174.799 174.900 -0.234 0.000 1.040 38 G CA 0.697 45.323 45.100 -0.791 0.000 0.942 38 G HN 0.502 nan 8.290 nan 0.000 0.506 39 N N -0.559 118.143 118.700 0.005 0.000 2.238 39 N HA 0.206 4.944 4.740 -0.004 0.000 0.222 39 N C 1.638 177.269 175.510 0.201 0.000 1.133 39 N CA 0.160 53.255 53.050 0.076 0.000 0.854 39 N CB 0.174 38.686 38.487 0.042 0.000 1.041 39 N HN 0.407 nan 8.380 nan 0.000 0.510 40 L N 1.063 122.457 121.223 0.285 0.000 2.042 40 L HA 0.051 4.389 4.340 -0.004 0.000 0.210 40 L C 2.214 179.136 176.870 0.086 0.000 1.076 40 L CA 1.904 56.815 54.840 0.117 0.000 0.749 40 L CB -0.927 40.997 42.059 -0.225 0.000 0.893 40 L HN 0.279 nan 8.230 nan 0.000 0.432 41 A N -1.277 121.622 122.820 0.133 0.000 2.070 41 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 41 A C 1.957 179.558 177.584 0.029 0.000 1.159 41 A CA 1.714 53.790 52.037 0.066 0.000 0.656 41 A CB -0.635 18.373 19.000 0.013 0.000 0.800 41 A HN 0.562 nan 8.150 nan 0.000 0.453 42 D N -0.308 120.116 120.400 0.040 0.000 2.137 42 D HA -0.088 4.550 4.640 -0.004 0.000 0.202 42 D C 2.267 178.586 176.300 0.032 0.000 0.970 42 D CA 1.893 55.909 54.000 0.027 0.000 0.837 42 D CB -0.245 40.572 40.800 0.027 0.000 0.981 42 D HN 0.449 nan 8.370 nan 0.000 0.475 43 V N -1.142 118.804 119.914 0.054 0.000 2.649 43 V HA 0.303 4.421 4.120 -0.004 0.000 0.248 43 V C 1.027 177.138 176.094 0.029 0.000 1.054 43 V CA 1.098 63.430 62.300 0.052 0.000 1.073 43 V CB -0.292 31.586 31.823 0.092 0.000 0.699 43 V HN 0.096 nan 8.190 nan 0.000 0.463 44 A N 1.100 123.929 122.820 0.014 0.000 3.266 44 A HA 0.737 5.054 4.320 -0.004 0.000 0.310 44 A C -2.908 174.663 177.584 -0.022 0.000 1.066 44 A CA -1.261 50.769 52.037 -0.012 0.000 0.839 44 A CB 0.101 19.081 19.000 -0.033 0.000 1.192 44 A HN 0.398 nan 8.150 nan 0.000 0.496 45 P HA 0.314 nan 4.420 nan 0.000 0.265 45 P C 1.235 178.510 177.300 -0.041 0.000 1.193 45 P CA 2.067 65.153 63.100 -0.023 0.000 0.765 45 P CB 0.887 32.573 31.700 -0.023 0.000 0.823 46 G N 1.237 110.008 108.800 -0.049 0.000 2.225 46 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.254 46 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.254 46 G C 0.177 175.013 174.900 -0.106 0.000 0.988 46 G CA -0.107 44.949 45.100 -0.074 0.000 0.625 46 G HN 0.502 nan 8.290 nan 0.000 0.527 47 K N 0.684 121.025 120.400 -0.100 0.000 2.095 47 K HA 0.784 5.102 4.320 -0.004 0.000 0.252 47 K C -0.141 176.335 176.600 -0.207 0.000 0.977 47 K CA -0.296 55.886 56.287 -0.174 0.000 0.900 47 K CB 1.652 34.060 32.500 -0.154 0.000 1.060 47 K HN 0.150 nan 8.250 nan 0.000 0.449 48 S N 0.892 116.360 115.700 -0.386 0.000 2.599 48 S HA 0.498 4.965 4.470 -0.004 0.000 0.294 48 S C -0.213 174.180 174.600 -0.345 0.000 1.094 48 S CA -0.814 57.126 58.200 -0.434 0.000 0.931 48 S CB 1.155 64.013 63.200 -0.571 0.000 1.093 48 S HN 0.304 nan 8.310 nan 0.000 0.488 49 I N 2.555 122.923 120.570 -0.338 0.000 2.496 49 I HA 0.533 4.701 4.170 -0.004 0.000 0.285 49 I C 0.914 177.121 176.117 0.150 0.000 1.080 49 I CA 0.564 61.758 61.300 -0.176 0.000 1.404 49 I CB -0.092 37.719 38.000 -0.314 0.000 1.403 49 I HN 0.811 nan 8.210 nan 0.000 0.539 50 G N 2.695 111.624 108.800 0.214 0.000 2.489 50 G HA2 0.508 4.466 3.960 -0.004 0.000 0.291 50 G HA3 0.508 4.466 3.960 -0.004 0.000 0.291 50 G C -0.034 174.959 174.900 0.155 0.000 1.487 50 G CA 0.138 45.364 45.100 0.209 0.000 0.795 50 G HN 0.940 nan 8.290 nan 0.000 0.513 51 G N -0.545 108.356 108.800 0.168 0.000 2.179 51 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.220 51 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.220 51 G C -0.057 174.931 174.900 0.147 0.000 0.990 51 G CA 0.411 45.632 45.100 0.201 0.000 0.646 51 G HN 0.791 nan 8.290 nan 0.000 0.517 52 D N 0.489 120.967 120.400 0.131 0.000 2.339 52 D HA 0.385 5.022 4.640 -0.004 0.000 0.245 52 D C 1.140 177.497 176.300 0.096 0.000 1.115 52 D CA -0.142 53.924 54.000 0.110 0.000 0.917 52 D CB 1.086 41.962 40.800 0.126 0.000 1.192 52 D HN 0.230 nan 8.370 nan 0.000 0.428 53 I N 1.486 122.100 120.570 0.074 0.000 2.588 53 I HA -0.009 4.158 4.170 -0.004 0.000 0.283 53 I C 0.106 176.297 176.117 0.124 0.000 1.119 53 I CA -0.013 61.325 61.300 0.064 0.000 1.419 53 I CB 0.301 38.315 38.000 0.024 0.000 1.394 53 I HN 0.159 nan 8.210 nan 0.000 0.562 54 F N 5.587 125.527 119.950 -0.018 0.000 2.411 54 F HA 0.198 4.722 4.527 -0.004 0.000 0.352 54 F C 1.294 177.064 175.800 -0.050 0.000 1.123 54 F CA -0.639 57.334 58.000 -0.044 0.000 1.044 54 F CB 1.517 40.495 39.000 -0.037 0.000 1.135 54 F HN 0.537 nan 8.300 nan 0.000 0.461 55 S N 3.285 118.592 115.700 -0.655 0.000 2.453 55 S HA -0.109 4.358 4.470 -0.004 0.000 0.231 55 S C 0.963 175.254 174.600 -0.515 0.000 1.005 55 S CA 0.933 58.856 58.200 -0.461 0.000 0.949 55 S CB -0.621 62.346 63.200 -0.389 0.000 0.774 55 S HN 0.865 nan 8.310 nan 0.000 0.510 56 N N 0.997 119.124 118.700 -0.954 0.000 2.740 56 N HA -0.225 4.512 4.740 -0.004 0.000 0.248 56 N C 0.804 176.110 175.510 -0.341 0.000 1.062 56 N CA 1.181 53.911 53.050 -0.534 0.000 0.704 56 N CB -1.954 36.331 38.487 -0.338 0.000 0.968 56 N HN 0.680 nan 8.380 nan 0.000 0.547 57 R N 0.249 120.527 120.500 -0.369 0.000 2.091 57 R HA -0.056 4.282 4.340 -0.004 0.000 0.238 57 R C 1.862 178.084 176.300 -0.131 0.000 1.136 57 R CA 2.050 58.022 56.100 -0.214 0.000 0.959 57 R CB -0.916 29.263 30.300 -0.202 0.000 0.856 57 R HN 0.578 nan 8.270 nan 0.000 0.437 58 E N -0.706 119.433 120.200 -0.101 0.000 2.511 58 E HA 0.202 4.549 4.350 -0.004 0.000 0.196 58 E C 1.247 177.819 176.600 -0.047 0.000 1.066 58 E CA 0.614 56.993 56.400 -0.035 0.000 0.871 58 E CB -0.023 29.700 29.700 0.038 0.000 0.863 58 E HN 0.726 nan 8.360 nan 0.000 0.520 59 G N 1.389 110.130 108.800 -0.099 0.000 2.321 59 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.287 59 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.287 59 G C 0.859 175.687 174.900 -0.120 0.000 1.018 59 G CA 0.875 45.908 45.100 -0.112 0.000 0.855 59 G HN 0.303 nan 8.290 nan 0.000 0.507 60 K N -1.244 119.076 120.400 -0.134 0.000 2.418 60 K HA 0.215 4.532 4.320 -0.004 0.000 0.195 60 K C 1.168 177.543 176.600 -0.374 0.000 1.035 60 K CA 0.344 56.564 56.287 -0.112 0.000 1.003 60 K CB 0.180 32.768 32.500 0.146 0.000 0.793 60 K HN 0.458 nan 8.250 nan 0.000 0.494 61 L N 2.533 123.382 121.223 -0.624 0.000 2.322 61 L HA 0.299 4.637 4.340 -0.004 0.000 0.279 61 L C -2.234 174.367 176.870 -0.448 0.000 1.036 61 L CA -2.435 51.842 54.840 -0.939 0.000 0.807 61 L CB 1.133 42.151 42.059 -1.734 0.000 1.226 61 L HN -0.118 nan 8.230 nan 0.000 0.433 62 P HA 0.082 nan 4.420 nan 0.000 0.271 62 P C -0.282 177.138 177.300 0.200 0.000 1.220 62 P CA -0.084 63.042 63.100 0.044 0.000 0.768 62 P CB 0.840 32.626 31.700 0.143 0.000 0.848 63 G N 2.508 111.378 108.800 0.117 0.000 2.437 63 G HA2 0.560 4.517 3.960 -0.004 0.000 0.319 63 G HA3 0.560 4.517 3.960 -0.004 0.000 0.319 63 G C -0.922 174.023 174.900 0.075 0.000 1.158 63 G CA -0.435 44.743 45.100 0.130 0.000 0.899 63 G HN 0.573 nan 8.290 nan 0.000 0.502 64 K N 0.045 120.468 120.400 0.039 0.000 2.551 64 K HA 0.409 4.726 4.320 -0.004 0.000 0.269 64 K C -0.639 175.944 176.600 -0.028 0.000 0.949 64 K CA -0.624 55.660 56.287 -0.004 0.000 0.849 64 K CB 2.073 34.557 32.500 -0.026 0.000 1.411 64 K HN 0.500 nan 8.250 nan 0.000 0.432 65 S N 0.381 116.062 115.700 -0.030 0.000 2.537 65 S HA 0.307 4.774 4.470 -0.004 0.000 0.286 65 S C 0.885 175.449 174.600 -0.061 0.000 1.299 65 S CA 1.640 59.817 58.200 -0.038 0.000 1.067 65 S CB 0.253 63.435 63.200 -0.030 0.000 0.864 65 S HN 0.877 nan 8.310 nan 0.000 0.494 66 G N 3.479 112.239 108.800 -0.065 0.000 2.168 66 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.257 66 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.257 66 G C 0.090 174.909 174.900 -0.135 0.000 0.997 66 G CA 0.646 45.693 45.100 -0.087 0.000 0.708 66 G HN 0.773 nan 8.290 nan 0.000 0.520 67 R N 0.901 121.312 120.500 -0.148 0.000 2.254 67 R HA 0.552 4.889 4.340 -0.004 0.000 0.318 67 R C 0.432 176.577 176.300 -0.259 0.000 1.031 67 R CA 0.363 56.307 56.100 -0.261 0.000 0.905 67 R CB 0.588 30.718 30.300 -0.284 0.000 1.050 67 R HN 0.315 nan 8.270 nan 0.000 0.456 68 T N 0.560 114.902 114.554 -0.353 0.000 2.912 68 T HA 0.528 4.875 4.350 -0.004 0.000 0.288 68 T C -0.797 173.623 174.700 -0.466 0.000 1.030 68 T CA -0.762 61.181 62.100 -0.263 0.000 1.020 68 T CB 1.114 69.880 68.868 -0.170 0.000 1.056 68 T HN 0.570 nan 8.240 nan 0.000 0.480 69 W N 0.528 121.734 121.300 -0.157 0.000 2.666 69 W HA 0.736 5.394 4.660 -0.004 0.000 0.334 69 W C 0.455 176.850 176.519 -0.207 0.000 1.051 69 W CA -0.964 56.275 57.345 -0.177 0.000 1.224 69 W CB 1.994 31.424 29.460 -0.051 0.000 1.405 69 W HN 0.596 nan 8.180 nan 0.000 0.513 70 R N 1.095 121.478 120.500 -0.194 0.000 2.888 70 R HA 0.574 4.911 4.340 -0.004 0.000 0.264 70 R C -0.833 175.323 176.300 -0.239 0.000 1.045 70 R CA -1.176 54.733 56.100 -0.317 0.000 0.962 70 R CB 2.564 32.479 30.300 -0.641 0.000 1.210 70 R HN 0.628 nan 8.270 nan 0.000 0.479 71 E N 0.090 120.299 120.200 0.014 0.000 2.369 71 E HA 0.809 5.156 4.350 -0.004 0.000 0.270 71 E C -1.712 175.039 176.600 0.252 0.000 0.909 71 E CA -1.245 55.261 56.400 0.177 0.000 0.775 71 E CB 2.275 32.090 29.700 0.192 0.000 1.270 71 E HN 0.565 nan 8.360 nan 0.000 0.445 72 A N 1.689 124.644 122.820 0.225 0.000 2.549 72 A HA 0.491 4.808 4.320 -0.004 0.000 0.297 72 A C -1.578 176.095 177.584 0.149 0.000 1.061 72 A CA -0.951 51.158 52.037 0.121 0.000 0.690 72 A CB 1.453 20.342 19.000 -0.184 0.000 1.287 72 A HN 0.627 nan 8.150 nan 0.000 0.402 73 D N 1.158 121.683 120.400 0.208 0.000 2.382 73 D HA 0.484 5.121 4.640 -0.004 0.000 0.245 73 D C 0.029 176.411 176.300 0.138 0.000 1.120 73 D CA 0.492 54.568 54.000 0.126 0.000 0.890 73 D CB 0.689 41.514 40.800 0.041 0.000 1.201 73 D HN 0.309 nan 8.370 nan 0.000 0.433 74 I N 2.031 122.582 120.570 -0.031 0.000 2.646 74 I HA 0.203 4.370 4.170 -0.004 0.000 0.299 74 I C 0.468 176.483 176.117 -0.171 0.000 1.036 74 I CA -0.600 60.580 61.300 -0.200 0.000 1.074 74 I CB 1.609 39.198 38.000 -0.685 0.000 1.258 74 I HN 0.362 nan 8.210 nan 0.000 0.430 75 N N 2.245 120.848 118.700 -0.161 0.000 2.741 75 N HA -0.292 4.446 4.740 -0.004 0.000 0.251 75 N C -0.465 175.027 175.510 -0.031 0.000 1.112 75 N CA 0.764 53.751 53.050 -0.106 0.000 0.750 75 N CB -1.694 36.723 38.487 -0.116 0.000 1.119 75 N HN 0.652 nan 8.380 nan 0.000 0.561 76 Y N 1.405 121.638 120.300 -0.112 0.000 2.359 76 Y HA 0.343 4.891 4.550 -0.004 0.000 0.334 76 Y C 1.813 177.653 175.900 -0.100 0.000 1.058 76 Y CA 1.032 59.077 58.100 -0.091 0.000 1.244 76 Y CB 0.736 39.136 38.460 -0.099 0.000 1.187 76 Y HN 0.180 nan 8.280 nan 0.000 0.510 77 T N -0.247 113.857 114.554 -0.749 0.000 3.028 77 T HA 0.309 4.656 4.350 -0.004 0.000 0.250 77 T C 0.155 174.338 174.700 -0.860 0.000 0.979 77 T CA 0.431 62.153 62.100 -0.629 0.000 1.004 77 T CB -0.255 68.424 68.868 -0.314 0.000 1.120 77 T HN 0.623 nan 8.240 nan 0.000 0.482 78 S N -0.713 114.397 115.700 -0.983 0.000 2.611 78 S HA 0.682 5.150 4.470 -0.004 0.000 0.268 78 S C 0.239 174.669 174.600 -0.284 0.000 1.156 78 S CA -0.077 57.798 58.200 -0.541 0.000 0.817 78 S CB 1.200 64.261 63.200 -0.232 0.000 1.122 78 S HN 1.681 nan 8.310 nan 0.000 0.466 79 G N 0.487 109.281 108.800 -0.010 0.000 2.584 79 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.229 79 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.229 79 G C -0.649 174.346 174.900 0.158 0.000 1.320 79 G CA -0.310 44.805 45.100 0.025 0.000 0.891 79 G HN 1.168 nan 8.290 nan 0.000 0.573 80 F N 1.922 122.023 119.950 0.252 0.000 2.506 80 F HA 0.461 4.985 4.527 -0.005 0.000 0.351 80 F C 1.853 177.855 175.800 0.337 0.000 1.136 80 F CA 0.197 58.359 58.000 0.270 0.000 1.298 80 F CB 0.506 39.616 39.000 0.182 0.000 1.145 80 F HN 0.459 nan 8.300 nan 0.000 0.593 81 R N 1.987 122.770 120.500 0.471 0.000 2.679 81 R HA 0.046 4.383 4.340 -0.004 0.000 0.268 81 R C 0.228 176.717 176.300 0.315 0.000 1.044 81 R CA -0.375 55.917 56.100 0.320 0.000 1.105 81 R CB 0.149 30.567 30.300 0.197 0.000 0.989 81 R HN 0.703 nan 8.270 nan 0.000 0.447 82 N N -0.410 118.426 118.700 0.227 0.000 2.531 82 N HA 0.007 4.745 4.740 -0.004 0.000 0.301 82 N C 0.234 175.681 175.510 -0.105 0.000 1.310 82 N CA -0.437 52.684 53.050 0.118 0.000 0.949 82 N CB 0.172 38.715 38.487 0.093 0.000 1.111 82 N HN 0.457 nan 8.380 nan 0.000 0.565 83 S N -3.131 112.427 115.700 -0.237 0.000 2.557 83 S HA 0.197 4.664 4.470 -0.004 0.000 0.223 83 S C -0.728 173.612 174.600 -0.433 0.000 0.969 83 S CA -0.558 57.239 58.200 -0.672 0.000 0.927 83 S CB -0.509 62.462 63.200 -0.383 0.000 0.806 83 S HN 0.455 nan 8.310 nan 0.000 0.489 84 D N 2.653 122.927 120.400 -0.211 0.000 2.232 84 D HA 0.499 5.137 4.640 -0.004 0.000 0.242 84 D C 0.022 176.279 176.300 -0.072 0.000 1.093 84 D CA -0.183 53.779 54.000 -0.063 0.000 0.845 84 D CB 0.941 41.734 40.800 -0.012 0.000 1.124 84 D HN 0.152 nan 8.370 nan 0.000 0.467 85 R N 1.652 122.166 120.500 0.024 0.000 2.725 85 R HA 0.538 4.876 4.340 -0.004 0.000 0.277 85 R C -0.602 175.885 176.300 0.312 0.000 0.987 85 R CA -0.868 55.278 56.100 0.076 0.000 0.901 85 R CB 2.192 32.457 30.300 -0.058 0.000 1.207 85 R HN 0.427 nan 8.270 nan 0.000 0.463 86 I N 2.449 123.194 120.570 0.293 0.000 2.392 86 I HA 0.300 4.467 4.170 -0.004 0.000 0.295 86 I C -0.862 175.464 176.117 0.349 0.000 0.985 86 I CA -0.841 60.684 61.300 0.374 0.000 1.221 86 I CB 0.882 39.086 38.000 0.339 0.000 1.366 86 I HN 0.208 nan 8.210 nan 0.000 0.467 87 L N 8.652 130.096 121.223 0.369 0.000 2.333 87 L HA 0.431 4.768 4.340 -0.004 0.000 0.280 87 L C -1.060 176.168 176.870 0.597 0.000 1.004 87 L CA -0.666 54.368 54.840 0.324 0.000 0.820 87 L CB 1.111 43.182 42.059 0.019 0.000 1.247 87 L HN 0.539 nan 8.230 nan 0.000 0.416 88 Y N 0.565 121.132 120.300 0.445 0.000 2.442 88 Y HA 0.725 5.272 4.550 -0.004 0.000 0.344 88 Y C 0.078 175.982 175.900 0.007 0.000 0.976 88 Y CA -1.310 56.982 58.100 0.321 0.000 1.040 88 Y CB 1.312 39.943 38.460 0.286 0.000 1.228 88 Y HN 0.562 nan 8.280 nan 0.000 0.451 89 S N 0.572 116.019 115.700 -0.422 0.000 2.713 89 S HA 0.327 4.794 4.470 -0.004 0.000 0.283 89 S C 0.891 174.954 174.600 -0.895 0.000 1.161 89 S CA -0.166 57.388 58.200 -1.077 0.000 0.999 89 S CB 1.194 63.357 63.200 -1.728 0.000 1.039 89 S HN 1.058 nan 8.310 nan 0.000 0.548 90 S N -0.184 114.977 115.700 -0.899 0.000 2.474 90 S HA -0.097 4.371 4.470 -0.004 0.000 0.235 90 S C 0.645 174.598 174.600 -1.078 0.000 0.997 90 S CA 0.875 58.526 58.200 -0.915 0.000 0.949 90 S CB -0.733 62.138 63.200 -0.548 0.000 0.766 90 S HN 0.880 nan 8.310 nan 0.000 0.517 91 D N -1.077 118.814 120.400 -0.849 0.000 2.501 91 D HA 0.080 4.717 4.640 -0.004 0.000 0.226 91 D C -0.347 175.782 176.300 -0.285 0.000 1.198 91 D CA -0.770 52.895 54.000 -0.558 0.000 0.830 91 D CB -1.340 39.297 40.800 -0.271 0.000 1.014 91 D HN 0.601 nan 8.370 nan 0.000 0.496 92 W N 0.350 121.619 121.300 -0.052 0.000 4.034 92 W HA -0.221 4.437 4.660 -0.003 0.000 0.345 92 W C -0.367 176.187 176.519 0.058 0.000 1.308 92 W CA -0.577 56.790 57.345 0.037 0.000 0.740 92 W CB -2.280 27.216 29.460 0.061 0.000 2.404 92 W HN 0.065 nan 8.180 nan 0.000 1.353 93 L N 2.154 123.467 121.223 0.150 0.000 2.455 93 L HA 0.203 4.541 4.340 -0.004 0.000 0.272 93 L C 0.841 177.950 176.870 0.398 0.000 1.174 93 L CA -0.080 54.910 54.840 0.248 0.000 0.869 93 L CB 0.158 42.399 42.059 0.304 0.000 1.130 93 L HN -0.070 nan 8.230 nan 0.000 0.474 94 I N 4.112 124.908 120.570 0.378 0.000 2.436 94 I HA 0.350 4.517 4.170 -0.004 0.000 0.289 94 I C -0.562 175.733 176.117 0.297 0.000 1.010 94 I CA -0.538 61.005 61.300 0.405 0.000 1.098 94 I CB 1.340 39.509 38.000 0.282 0.000 1.266 94 I HN 0.372 nan 8.210 nan 0.000 0.434 95 Y N 4.536 124.996 120.300 0.267 0.000 2.562 95 Y HA 0.562 5.109 4.550 -0.004 0.000 0.343 95 Y C 0.238 176.238 175.900 0.166 0.000 1.025 95 Y CA -0.878 57.324 58.100 0.169 0.000 1.082 95 Y CB 2.162 40.676 38.460 0.089 0.000 1.264 95 Y HN 0.481 nan 8.280 nan 0.000 0.478 96 K N -0.505 120.027 120.400 0.219 0.000 2.340 96 K HA 0.829 5.147 4.320 -0.004 0.000 0.244 96 K C -1.246 175.418 176.600 0.108 0.000 0.973 96 K CA -0.879 55.464 56.287 0.095 0.000 0.828 96 K CB 2.398 34.614 32.500 -0.474 0.000 1.226 96 K HN 0.556 nan 8.250 nan 0.000 0.437 97 T N -0.152 114.440 114.554 0.065 0.000 2.893 97 T HA 0.336 4.683 4.350 -0.004 0.000 0.293 97 T C -0.223 174.421 174.700 -0.092 0.000 1.027 97 T CA -0.459 61.559 62.100 -0.135 0.000 0.988 97 T CB 1.479 70.109 68.868 -0.397 0.000 1.043 97 T HN 0.776 nan 8.240 nan 0.000 0.461 98 T N -0.167 114.311 114.554 -0.126 0.000 3.200 98 T HA 0.282 4.629 4.350 -0.004 0.000 0.284 98 T C -0.086 174.545 174.700 -0.116 0.000 1.009 98 T CA -0.213 61.852 62.100 -0.059 0.000 0.907 98 T CB -0.196 68.671 68.868 -0.001 0.000 1.120 98 T HN 0.640 nan 8.240 nan 0.000 0.534 99 D N -0.459 119.835 120.400 -0.176 0.000 2.908 99 D HA 0.155 4.792 4.640 -0.004 0.000 0.361 99 D C -0.178 176.085 176.300 -0.063 0.000 1.416 99 D CA -0.779 53.160 54.000 -0.103 0.000 0.796 99 D CB -1.243 39.511 40.800 -0.077 0.000 1.185 99 D HN 0.390 nan 8.370 nan 0.000 0.451 100 H N -0.091 118.844 119.070 -0.226 0.000 2.748 100 H HA -0.247 4.306 4.556 -0.005 0.000 0.322 100 H C -0.503 174.744 175.328 -0.134 0.000 1.208 100 H CA 0.941 56.831 56.048 -0.264 0.000 1.151 100 H CB -2.058 27.690 29.762 -0.023 0.000 1.505 100 H HN 0.351 nan 8.280 nan 0.000 0.429 101 Y N -3.607 116.614 120.300 -0.132 0.000 4.490 101 Y HA -0.400 4.148 4.550 -0.004 0.000 0.233 101 Y C 1.646 177.340 175.900 -0.344 0.000 1.101 101 Y CA 1.083 59.021 58.100 -0.269 0.000 2.010 101 Y CB -1.969 36.601 38.460 0.182 0.000 1.622 101 Y HN 0.592 nan 8.280 nan 0.000 0.675 102 Q N 0.071 119.741 119.800 -0.217 0.000 2.165 102 Q HA 0.050 4.387 4.340 -0.004 0.000 0.197 102 Q C 1.138 176.991 176.000 -0.245 0.000 0.952 102 Q CA 1.424 57.152 55.803 -0.125 0.000 0.848 102 Q CB 0.478 29.190 28.738 -0.043 0.000 0.931 102 Q HN 0.568 nan 8.270 nan 0.000 0.470 103 T N -1.993 112.316 114.554 -0.409 0.000 2.907 103 T HA 0.650 4.998 4.350 -0.004 0.000 0.292 103 T C -0.826 173.535 174.700 -0.565 0.000 1.043 103 T CA -0.778 61.130 62.100 -0.321 0.000 1.003 103 T CB 1.320 70.116 68.868 -0.120 0.000 1.084 103 T HN -0.062 nan 8.240 nan 0.000 0.483 104 F N 0.128 120.098 119.950 0.034 0.000 2.563 104 F HA 0.677 5.203 4.527 -0.003 0.000 0.316 104 F C 0.326 176.210 175.800 0.140 0.000 1.076 104 F CA -0.744 57.304 58.000 0.079 0.000 0.921 104 F CB 2.880 41.908 39.000 0.047 0.000 1.209 104 F HN 0.635 nan 8.300 nan 0.000 0.462 105 T N 1.674 116.409 114.554 0.301 0.000 2.848 105 T HA 0.270 4.617 4.350 -0.004 0.000 0.285 105 T C -0.776 173.857 174.700 -0.113 0.000 0.995 105 T CA -0.973 61.182 62.100 0.092 0.000 0.970 105 T CB 1.647 70.489 68.868 -0.043 0.000 0.976 105 T HN 0.489 nan 8.240 nan 0.000 0.441 106 K N 3.207 123.354 120.400 -0.421 0.000 2.322 106 K HA 0.354 4.671 4.320 -0.004 0.000 0.283 106 K C 0.733 177.110 176.600 -0.371 0.000 1.042 106 K CA -0.270 55.484 56.287 -0.889 0.000 0.958 106 K CB 0.247 32.239 32.500 -0.847 0.000 0.984 106 K HN 0.741 nan 8.250 nan 0.000 0.473 107 I N 0.050 120.458 120.570 -0.271 0.000 4.526 107 I HA 0.308 4.475 4.170 -0.004 0.000 0.330 107 I C 0.015 176.101 176.117 -0.052 0.000 1.323 107 I CA -0.675 60.553 61.300 -0.121 0.000 1.218 107 I CB 0.438 38.391 38.000 -0.079 0.000 1.233 107 I HN 0.306 nan 8.210 nan 0.000 0.430 108 R N 0.000 120.479 120.500 -0.035 0.000 2.786 108 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 108 R CA 0.000 56.115 56.100 0.025 0.000 0.921 108 R CB 0.000 30.347 30.300 0.079 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535