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 1brg_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTLDGVAD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.041 176.094 -0.089 0.000 1.182 3 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 5.445 125.955 120.570 -0.100 0.000 2.354 4 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 4 I C 0.185 176.296 176.117 -0.010 0.000 0.989 4 I CA -0.631 60.640 61.300 -0.050 0.000 1.188 4 I CB 2.095 40.053 38.000 -0.070 0.000 1.342 4 I HN 0.885 nan 8.210 nan 0.000 0.457 5 N N 2.906 121.618 118.700 0.020 0.000 2.261 5 N HA -0.003 4.737 4.740 -0.000 0.000 0.241 5 N C -0.294 175.266 175.510 0.084 0.000 1.374 5 N CA -0.390 52.703 53.050 0.073 0.000 0.802 5 N CB 0.201 38.670 38.487 -0.029 0.000 1.339 5 N HN 0.546 nan 8.380 nan 0.000 0.498 6 T N -1.882 112.710 114.554 0.062 0.000 2.929 6 T HA 0.400 4.749 4.350 -0.000 0.000 0.284 6 T C 1.249 175.984 174.700 0.058 0.000 1.014 6 T CA -0.706 61.422 62.100 0.048 0.000 1.051 6 T CB 1.727 70.612 68.868 0.030 0.000 1.028 6 T HN -0.138 nan 8.240 nan 0.000 0.485 7 L N 1.238 122.490 121.223 0.048 0.000 1.990 7 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 7 L C 2.124 179.023 176.870 0.049 0.000 1.072 7 L CA 1.944 56.814 54.840 0.050 0.000 0.755 7 L CB -1.135 40.945 42.059 0.036 0.000 0.889 7 L HN 0.793 nan 8.230 nan 0.000 0.432 8 D N -1.433 118.991 120.400 0.040 0.000 2.162 8 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 8 D C 2.009 178.339 176.300 0.049 0.000 0.967 8 D CA 1.229 55.252 54.000 0.038 0.000 0.840 8 D CB -0.075 40.742 40.800 0.027 0.000 0.972 8 D HN 0.469 nan 8.370 nan 0.000 0.482 9 G N 1.221 110.053 108.800 0.053 0.000 2.421 9 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 9 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 9 G C 1.876 176.829 174.900 0.088 0.000 1.171 9 G CA 0.581 45.722 45.100 0.068 0.000 0.775 9 G HN 0.193 nan 8.290 nan 0.000 0.543 10 V N 1.502 121.457 119.914 0.068 0.000 2.379 10 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 10 V C 3.304 179.432 176.094 0.057 0.000 1.044 10 V CA 1.708 64.037 62.300 0.047 0.000 1.036 10 V CB -0.811 31.026 31.823 0.025 0.000 0.664 10 V HN 0.480 nan 8.190 nan 0.000 0.453 11 A N 0.503 123.359 122.820 0.060 0.000 1.869 11 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 11 A C 2.007 179.620 177.584 0.048 0.000 1.203 11 A CA 2.453 54.528 52.037 0.064 0.000 0.638 11 A CB -0.837 18.202 19.000 0.066 0.000 0.831 11 A HN 0.540 nan 8.150 nan 0.000 0.450 12 D N -1.953 118.474 120.400 0.044 0.000 2.117 12 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 12 D C 1.733 178.018 176.300 -0.026 0.000 0.987 12 D CA 1.628 55.629 54.000 0.000 0.000 0.829 12 D CB -0.559 40.250 40.800 0.014 0.000 0.961 12 D HN 0.592 nan 8.370 nan 0.000 0.460 13 Y N 1.495 121.763 120.300 -0.054 0.000 2.128 13 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 13 Y C 2.289 178.104 175.900 -0.142 0.000 1.154 13 Y CA 1.285 59.382 58.100 -0.004 0.000 1.149 13 Y CB -0.494 37.999 38.460 0.055 0.000 0.976 13 Y HN -0.081 nan 8.280 nan 0.000 0.505 14 L N -0.132 121.110 121.223 0.032 0.000 1.990 14 L HA -0.338 4.001 4.340 -0.000 0.000 0.213 14 L C 2.615 179.156 176.870 -0.548 0.000 1.072 14 L CA 1.947 56.679 54.840 -0.180 0.000 0.755 14 L CB -0.697 41.326 42.059 -0.059 0.000 0.889 14 L HN 0.316 nan 8.230 nan 0.000 0.432 15 Q N -0.984 118.595 119.800 -0.369 0.000 2.135 15 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 15 Q C 2.062 177.610 176.000 -0.754 0.000 0.981 15 Q CA 2.085 57.630 55.803 -0.430 0.000 0.856 15 Q CB -0.159 28.490 28.738 -0.148 0.000 0.902 15 Q HN 0.586 nan 8.270 nan 0.000 0.425 16 T N -0.879 113.175 114.554 -0.833 0.000 2.983 16 T HA -0.024 4.326 4.350 -0.000 0.000 0.250 16 T C 0.988 174.778 174.700 -1.516 0.000 1.037 16 T CA 0.775 62.230 62.100 -1.074 0.000 1.142 16 T CB -0.093 68.148 68.868 -1.044 0.000 0.876 16 T HN 0.253 nan 8.240 nan 0.000 0.455 17 Y N 0.213 119.942 120.300 -0.953 0.000 2.449 17 Y HA 0.276 4.826 4.550 -0.000 0.000 0.254 17 Y C 0.507 175.966 175.900 -0.736 0.000 1.140 17 Y CA -0.940 56.690 58.100 -0.783 0.000 1.272 17 Y CB -0.525 37.492 38.460 -0.739 0.000 1.114 17 Y HN 0.386 nan 8.280 nan 0.000 0.525 18 H N 0.118 118.872 119.070 -0.527 0.000 2.862 18 H HA -0.200 4.356 4.556 -0.000 0.000 0.290 18 H C -0.043 175.240 175.328 -0.074 0.000 1.211 18 H CA 0.846 56.511 56.048 -0.638 0.000 1.140 18 H CB -1.684 27.809 29.762 -0.448 0.000 1.341 18 H HN 0.447 nan 8.280 nan 0.000 0.392 19 K N -1.032 119.385 120.400 0.028 0.000 2.685 19 K HA 0.434 4.754 4.320 -0.000 0.000 0.290 19 K C -1.350 175.373 176.600 0.205 0.000 1.018 19 K CA -1.098 55.285 56.287 0.161 0.000 0.860 19 K CB 1.237 33.849 32.500 0.187 0.000 1.498 19 K HN 0.037 nan 8.250 nan 0.000 0.390 20 L N 1.566 122.844 121.223 0.092 0.000 2.417 20 L HA 0.347 4.687 4.340 -0.000 0.000 0.268 20 L C -2.030 174.840 176.870 -0.000 0.000 1.158 20 L CA -1.965 52.848 54.840 -0.044 0.000 0.819 20 L CB 0.521 42.472 42.059 -0.178 0.000 1.112 20 L HN 0.529 nan 8.230 nan 0.000 0.458 21 P HA 0.011 nan 4.420 nan 0.000 0.269 21 P C -0.244 177.041 177.300 -0.024 0.000 1.209 21 P CA -0.258 62.523 63.100 -0.531 0.000 0.776 21 P CB 0.457 31.729 31.700 -0.713 0.000 0.876 22 D N 1.031 121.412 120.400 -0.032 0.000 2.389 22 D HA -0.138 4.501 4.640 -0.000 0.000 0.221 22 D C 1.109 177.390 176.300 -0.031 0.000 0.974 22 D CA 0.902 54.904 54.000 0.002 0.000 0.923 22 D CB -0.391 40.402 40.800 -0.013 0.000 0.892 22 D HN 0.539 nan 8.370 nan 0.000 0.518 23 N N -0.210 118.429 118.700 -0.103 0.000 2.383 23 N HA -0.137 4.603 4.740 -0.000 0.000 0.192 23 N C -0.223 175.078 175.510 -0.348 0.000 1.141 23 N CA -0.080 52.838 53.050 -0.220 0.000 0.851 23 N CB -0.032 38.294 38.487 -0.268 0.000 0.976 23 N HN 0.105 nan 8.380 nan 0.000 0.465 24 Y N 1.632 121.894 120.300 -0.063 0.000 2.342 24 Y HA 0.525 5.076 4.550 0.000 0.000 0.334 24 Y C 0.565 176.443 175.900 -0.036 0.000 1.067 24 Y CA -0.960 57.110 58.100 -0.050 0.000 1.128 24 Y CB 1.285 39.727 38.460 -0.031 0.000 1.200 24 Y HN 0.008 nan 8.280 nan 0.000 0.464 25 I N -0.594 120.050 120.570 0.122 0.000 2.752 25 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 25 I C -0.243 175.905 176.117 0.051 0.000 1.219 25 I CA -1.127 60.208 61.300 0.058 0.000 1.030 25 I CB 2.172 40.166 38.000 -0.010 0.000 1.259 25 I HN 0.539 nan 8.210 nan 0.000 0.423 26 T N 0.355 114.949 114.554 0.067 0.000 2.726 26 T HA 0.257 4.606 4.350 -0.000 0.000 0.294 26 T C 0.844 175.575 174.700 0.053 0.000 1.013 26 T CA -0.388 61.756 62.100 0.074 0.000 0.996 26 T CB 1.358 70.281 68.868 0.092 0.000 1.016 26 T HN 0.834 nan 8.240 nan 0.000 0.529 27 K N 0.530 120.986 120.400 0.094 0.000 2.063 27 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 27 K C 2.961 179.706 176.600 0.242 0.000 1.048 27 K CA 1.559 57.956 56.287 0.182 0.000 0.928 27 K CB -0.916 31.727 32.500 0.238 0.000 0.713 27 K HN 0.842 nan 8.250 nan 0.000 0.442 28 S N 1.131 116.930 115.700 0.165 0.000 2.402 28 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 28 S C 1.798 176.475 174.600 0.129 0.000 1.021 28 S CA 1.339 59.624 58.200 0.141 0.000 0.974 28 S CB -0.203 nan 63.200 nan 0.000 0.800 28 S HN 0.309 nan 8.310 nan 0.000 0.484 29 E N 0.658 120.921 120.200 0.106 0.000 2.047 29 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 29 E C 2.518 179.173 176.600 0.092 0.000 0.987 29 E CA 0.941 57.389 56.400 0.080 0.000 0.799 29 E CB -0.226 29.507 29.700 0.054 0.000 0.752 29 E HN 0.615 nan 8.360 nan 0.000 0.449 30 A N 1.052 123.928 122.820 0.094 0.000 1.865 30 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 30 A C 2.064 179.836 177.584 0.314 0.000 1.191 30 A CA 1.741 53.846 52.037 0.112 0.000 0.623 30 A CB -0.656 18.240 19.000 -0.173 0.000 0.826 30 A HN 0.204 nan 8.150 nan 0.000 0.444 31 Q N -0.714 119.317 119.800 0.386 0.000 2.077 31 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 31 Q C 2.318 178.409 176.000 0.151 0.000 0.989 31 Q CA 1.737 57.701 55.803 0.269 0.000 0.853 31 Q CB -0.449 28.401 28.738 0.187 0.000 0.907 31 Q HN 0.696 nan 8.270 nan 0.000 0.418 32 A N 0.226 123.120 122.820 0.124 0.000 2.125 32 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 32 A C 1.792 179.423 177.584 0.079 0.000 1.156 32 A CA 0.920 53.007 52.037 0.084 0.000 0.671 32 A CB -0.285 18.757 19.000 0.070 0.000 0.794 32 A HN 0.300 nan 8.150 nan 0.000 0.459 33 L N -2.204 119.079 121.223 0.100 0.000 2.554 33 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 33 L C 1.571 178.501 176.870 0.100 0.000 1.104 33 L CA 0.627 55.520 54.840 0.088 0.000 0.866 33 L CB 0.213 42.318 42.059 0.078 0.000 1.047 33 L HN 0.533 nan 8.230 nan 0.000 0.468 34 G N -1.204 107.670 108.800 0.124 0.000 2.175 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.182 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.182 34 G C -0.310 174.680 174.900 0.150 0.000 1.003 34 G CA -0.485 44.676 45.100 0.103 0.000 0.666 34 G HN 0.210 nan 8.290 nan 0.000 0.506 35 W N 1.837 123.139 121.300 0.004 0.000 2.216 35 W HA 0.555 5.215 4.660 -0.001 0.000 0.326 35 W C -0.234 176.288 176.519 0.005 0.000 1.319 35 W CA -0.647 56.698 57.345 -0.001 0.000 1.213 35 W CB 1.087 30.547 29.460 -0.001 0.000 1.171 35 W HN 0.342 nan 8.180 nan 0.000 0.557 36 V N 8.784 128.419 119.914 -0.465 0.000 2.349 36 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 36 V C 0.982 176.647 176.094 -0.715 0.000 1.014 36 V CA -0.216 61.760 62.300 -0.540 0.000 0.826 36 V CB 0.238 31.934 31.823 -0.212 0.000 1.009 36 V HN 0.881 nan 8.190 nan 0.000 0.431 37 A N 3.351 125.566 122.820 -1.009 0.000 1.940 37 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 37 A C 2.162 179.730 177.584 -0.027 0.000 1.176 37 A CA 2.390 54.117 52.037 -0.516 0.000 0.631 37 A CB -0.262 18.472 19.000 -0.443 0.000 0.814 37 A HN 0.697 nan 8.150 nan 0.000 0.446 38 S N -0.642 115.024 115.700 -0.056 0.000 2.515 38 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 38 S C 1.655 176.370 174.600 0.191 0.000 0.987 38 S CA 0.893 59.172 58.200 0.131 0.000 0.936 38 S CB 0.014 63.239 63.200 0.041 0.000 0.766 38 S HN 0.463 nan 8.310 nan 0.000 0.528 39 K N 0.269 120.663 120.400 -0.011 0.000 2.334 39 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 39 K C 1.295 177.640 176.600 -0.425 0.000 1.045 39 K CA 0.640 56.865 56.287 -0.102 0.000 1.004 39 K CB -0.237 32.215 32.500 -0.081 0.000 0.837 39 K HN 0.348 nan 8.250 nan 0.000 0.510 40 G N 3.821 112.312 108.800 -0.516 0.000 2.198 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 40 G C 0.162 174.941 174.900 -0.201 0.000 1.042 40 G CA 0.611 45.261 45.100 -0.750 0.000 0.791 40 G HN 0.418 nan 8.290 nan 0.000 0.502 41 N N -0.188 118.529 118.700 0.028 0.000 2.279 41 N HA 0.225 4.965 4.740 -0.000 0.000 0.226 41 N C 1.669 177.300 175.510 0.202 0.000 1.126 41 N CA 0.258 53.367 53.050 0.097 0.000 0.846 41 N CB 0.193 38.712 38.487 0.052 0.000 1.050 41 N HN 0.460 nan 8.380 nan 0.000 0.502 42 L N 1.003 122.371 121.223 0.242 0.000 2.012 42 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 42 L C 2.312 179.221 176.870 0.064 0.000 1.073 42 L CA 1.928 56.795 54.840 0.045 0.000 0.748 42 L CB -0.821 41.024 42.059 -0.357 0.000 0.891 42 L HN 0.256 nan 8.230 nan 0.000 0.431 43 A N -1.081 121.817 122.820 0.130 0.000 2.032 43 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 43 A C 1.916 179.518 177.584 0.029 0.000 1.165 43 A CA 2.198 54.276 52.037 0.067 0.000 0.645 43 A CB -0.958 18.050 19.000 0.014 0.000 0.807 43 A HN 0.603 nan 8.150 nan 0.000 0.453 44 D N -0.907 119.518 120.400 0.041 0.000 2.091 44 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 44 D C 2.167 178.486 176.300 0.032 0.000 0.980 44 D CA 2.028 56.045 54.000 0.030 0.000 0.831 44 D CB -0.049 40.770 40.800 0.032 0.000 0.987 44 D HN 0.380 nan 8.370 nan 0.000 0.460 45 V N -1.636 118.309 119.914 0.052 0.000 2.535 45 V HA 0.309 4.429 4.120 -0.000 0.000 0.246 45 V C 0.806 176.918 176.094 0.031 0.000 1.045 45 V CA 1.199 63.530 62.300 0.052 0.000 1.058 45 V CB -0.139 31.739 31.823 0.091 0.000 0.689 45 V HN 0.121 nan 8.190 nan 0.000 0.461 46 A N 2.065 124.894 122.820 0.015 0.000 3.216 46 A HA 0.684 5.004 4.320 -0.000 0.000 0.321 46 A C -2.731 174.843 177.584 -0.018 0.000 1.042 46 A CA -1.352 50.678 52.037 -0.011 0.000 0.838 46 A CB 0.005 18.983 19.000 -0.037 0.000 1.136 46 A HN 0.468 nan 8.150 nan 0.000 0.483 47 P HA 0.218 nan 4.420 nan 0.000 0.264 47 P C 1.045 178.325 177.300 -0.034 0.000 1.193 47 P CA 1.962 65.052 63.100 -0.018 0.000 0.763 47 P CB 0.816 32.506 31.700 -0.017 0.000 0.810 48 G N 1.408 110.185 108.800 -0.038 0.000 2.157 48 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.248 48 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.248 48 G C 0.059 174.903 174.900 -0.093 0.000 0.979 48 G CA -0.107 44.956 45.100 -0.062 0.000 0.650 48 G HN 0.535 nan 8.290 nan 0.000 0.529 49 K N 0.518 120.870 120.400 -0.081 0.000 2.118 49 K HA 0.816 5.136 4.320 -0.000 0.000 0.254 49 K C -0.133 176.372 176.600 -0.159 0.000 0.961 49 K CA -0.416 55.782 56.287 -0.148 0.000 0.876 49 K CB 1.784 34.206 32.500 -0.130 0.000 1.077 49 K HN 0.147 nan 8.250 nan 0.000 0.440 50 S N 1.114 116.626 115.700 -0.313 0.000 2.570 50 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 50 S C -0.199 174.253 174.600 -0.246 0.000 1.099 50 S CA -0.834 57.155 58.200 -0.353 0.000 0.913 50 S CB 1.277 64.224 63.200 -0.422 0.000 1.085 50 S HN 0.309 nan 8.310 nan 0.000 0.480 51 I N 2.300 122.711 120.570 -0.265 0.000 2.529 51 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 51 I C 0.848 177.069 176.117 0.174 0.000 1.082 51 I CA 0.424 61.640 61.300 -0.140 0.000 1.406 51 I CB 0.168 38.026 38.000 -0.237 0.000 1.405 51 I HN 0.818 nan 8.210 nan 0.000 0.548 52 G N 2.501 111.436 108.800 0.225 0.000 2.733 52 G HA2 0.514 4.474 3.960 -0.000 0.000 0.297 52 G HA3 0.514 4.474 3.960 -0.000 0.000 0.297 52 G C -0.000 174.985 174.900 0.142 0.000 1.452 52 G CA 0.122 45.344 45.100 0.204 0.000 0.940 52 G HN 0.947 nan 8.290 nan 0.000 0.547 53 G N 0.552 109.446 108.800 0.157 0.000 2.231 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 53 G C -0.034 174.952 174.900 0.145 0.000 0.996 53 G CA 0.255 45.468 45.100 0.189 0.000 0.645 53 G HN 0.788 nan 8.290 nan 0.000 0.498 54 D N 1.102 121.580 120.400 0.130 0.000 2.344 54 D HA 0.371 5.011 4.640 -0.000 0.000 0.244 54 D C 0.871 177.228 176.300 0.096 0.000 1.134 54 D CA -0.245 53.822 54.000 0.111 0.000 0.930 54 D CB 1.094 41.969 40.800 0.126 0.000 1.175 54 D HN 0.001 nan 8.370 nan 0.000 0.437 55 I N 1.241 121.856 120.570 0.076 0.000 2.692 55 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 55 I C 0.111 176.307 176.117 0.132 0.000 1.159 55 I CA 0.217 61.557 61.300 0.067 0.000 1.423 55 I CB -0.300 37.718 38.000 0.029 0.000 1.380 55 I HN 0.263 nan 8.210 nan 0.000 0.580 56 F N 5.819 125.765 119.950 -0.005 0.000 2.445 56 F HA 0.211 4.738 4.527 -0.000 0.000 0.348 56 F C 1.300 177.094 175.800 -0.012 0.000 1.125 56 F CA -0.450 57.544 58.000 -0.010 0.000 0.983 56 F CB 1.362 40.373 39.000 0.018 0.000 1.198 56 F HN 0.605 nan 8.300 nan 0.000 0.436 57 S N 3.800 119.193 115.700 -0.512 0.000 2.359 57 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 57 S C 1.118 175.436 174.600 -0.470 0.000 1.035 57 S CA 1.561 59.515 58.200 -0.411 0.000 1.018 57 S CB -0.573 62.407 63.200 -0.368 0.000 0.876 57 S HN 0.962 nan 8.310 nan 0.000 0.448 58 N N 0.131 118.291 118.700 -0.900 0.000 2.815 58 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 58 N C 0.756 176.099 175.510 -0.278 0.000 1.110 58 N CA 1.615 54.423 53.050 -0.404 0.000 0.699 58 N CB -2.113 36.291 38.487 -0.137 0.000 1.040 58 N HN 0.706 nan 8.380 nan 0.000 0.555 59 R N 0.638 120.932 120.500 -0.342 0.000 2.113 59 R HA -0.124 4.216 4.340 -0.000 0.000 0.244 59 R C 1.724 177.944 176.300 -0.133 0.000 1.142 59 R CA 2.106 58.083 56.100 -0.205 0.000 0.953 59 R CB -1.247 nan 30.300 nan 0.000 0.860 59 R HN 0.787 nan 8.270 nan 0.000 0.438 60 E N -0.309 119.819 120.200 -0.121 0.000 2.463 60 E HA 0.183 4.533 4.350 -0.000 0.000 0.191 60 E C 0.891 177.449 176.600 -0.069 0.000 1.083 60 E CA 0.076 56.438 56.400 -0.064 0.000 0.872 60 E CB 0.008 29.700 29.700 -0.014 0.000 0.966 60 E HN 0.722 nan 8.360 nan 0.000 0.491 61 G N 2.531 111.267 108.800 -0.106 0.000 2.416 61 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.301 61 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.301 61 G C 0.803 175.613 174.900 -0.150 0.000 0.985 61 G CA 1.018 46.045 45.100 -0.122 0.000 0.934 61 G HN 0.233 nan 8.290 nan 0.000 0.513 62 K N -1.271 119.015 120.400 -0.189 0.000 2.296 62 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 62 K C 1.214 177.545 176.600 -0.450 0.000 1.048 62 K CA 0.513 56.680 56.287 -0.200 0.000 0.966 62 K CB 0.116 32.584 32.500 -0.054 0.000 0.754 62 K HN 0.535 nan 8.250 nan 0.000 0.466 63 L N 1.326 122.138 121.223 -0.685 0.000 2.325 63 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 63 L C -2.368 174.192 176.870 -0.516 0.000 1.023 63 L CA -2.671 51.542 54.840 -1.045 0.000 0.811 63 L CB 1.387 42.262 42.059 -1.973 0.000 1.249 63 L HN -0.236 nan 8.230 nan 0.000 0.431 64 P HA -0.000 nan 4.420 nan 0.000 0.258 64 P C 0.124 177.585 177.300 0.269 0.000 1.187 64 P CA 0.121 63.262 63.100 0.068 0.000 0.767 64 P CB 0.437 32.260 31.700 0.205 0.000 0.770 65 G N 2.290 111.176 108.800 0.143 0.000 2.616 65 G HA2 0.516 4.476 3.960 -0.000 0.000 0.268 65 G HA3 0.516 4.476 3.960 -0.000 0.000 0.268 65 G C -0.742 174.217 174.900 0.099 0.000 1.213 65 G CA -0.189 44.997 45.100 0.144 0.000 0.926 65 G HN 0.562 nan 8.290 nan 0.000 0.523 66 K N -0.999 119.430 120.400 0.049 0.000 2.738 66 K HA 0.323 4.643 4.320 -0.000 0.000 0.278 66 K C -0.351 176.237 176.600 -0.020 0.000 1.069 66 K CA -0.119 56.170 56.287 0.005 0.000 0.942 66 K CB 0.679 33.169 32.500 -0.017 0.000 1.381 66 K HN 1.336 nan 8.250 nan 0.000 0.399 67 S N 1.830 117.517 115.700 -0.021 0.000 2.596 67 S HA 0.359 4.829 4.470 -0.000 0.000 0.298 67 S C 1.356 175.928 174.600 -0.047 0.000 1.255 67 S CA 2.062 60.246 58.200 -0.027 0.000 1.083 67 S CB -0.552 62.636 63.200 -0.021 0.000 0.837 67 S HN 2.405 nan 8.310 nan 0.000 0.499 68 G N 4.146 112.917 108.800 -0.049 0.000 2.198 68 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 68 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 68 G C 0.039 174.873 174.900 -0.109 0.000 1.025 68 G CA 0.605 45.666 45.100 -0.066 0.000 0.769 68 G HN 0.875 nan 8.290 nan 0.000 0.507 69 R N 0.551 120.974 120.500 -0.128 0.000 2.346 69 R HA 0.606 4.945 4.340 -0.000 0.000 0.311 69 R C 0.182 176.329 176.300 -0.255 0.000 0.983 69 R CA 0.316 56.273 56.100 -0.239 0.000 0.880 69 R CB 0.901 31.036 30.300 -0.275 0.000 1.100 69 R HN 0.357 nan 8.270 nan 0.000 0.453 70 T N 0.505 114.844 114.554 -0.357 0.000 2.887 70 T HA 0.507 4.856 4.350 -0.000 0.000 0.288 70 T C -0.918 173.485 174.700 -0.495 0.000 1.021 70 T CA -0.750 61.181 62.100 -0.282 0.000 1.000 70 T CB 1.013 69.790 68.868 -0.153 0.000 1.034 70 T HN 0.548 nan 8.240 nan 0.000 0.467 71 W N 1.304 122.518 121.300 -0.142 0.000 2.520 71 W HA 0.735 5.395 4.660 -0.000 0.000 0.323 71 W C 0.611 177.016 176.519 -0.191 0.000 1.062 71 W CA -0.909 56.333 57.345 -0.172 0.000 1.215 71 W CB 1.630 31.068 29.460 -0.037 0.000 1.340 71 W HN 0.582 nan 8.180 nan 0.000 0.516 72 R N 1.289 121.651 120.500 -0.231 0.000 2.867 72 R HA 0.565 4.905 4.340 -0.000 0.000 0.268 72 R C -0.820 175.281 176.300 -0.331 0.000 1.014 72 R CA -1.194 54.691 56.100 -0.359 0.000 0.946 72 R CB 2.446 32.367 30.300 -0.631 0.000 1.208 72 R HN 0.596 nan 8.270 nan 0.000 0.477 73 E N 0.180 120.358 120.200 -0.037 0.000 2.369 73 E HA 0.816 5.165 4.350 -0.000 0.000 0.270 73 E C -1.616 175.118 176.600 0.225 0.000 0.909 73 E CA -1.247 55.234 56.400 0.136 0.000 0.775 73 E CB 2.192 32.015 29.700 0.205 0.000 1.270 73 E HN 0.560 nan 8.360 nan 0.000 0.445 74 A N 1.514 124.458 122.820 0.207 0.000 2.515 74 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 74 A C -1.490 176.179 177.584 0.143 0.000 1.059 74 A CA -0.947 51.145 52.037 0.092 0.000 0.698 74 A CB 1.404 20.281 19.000 -0.205 0.000 1.289 74 A HN 0.615 nan 8.150 nan 0.000 0.404 75 D N 0.801 121.339 120.400 0.229 0.000 2.304 75 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 75 D C -0.168 176.274 176.300 0.237 0.000 1.089 75 D CA 0.345 54.452 54.000 0.179 0.000 0.910 75 D CB 0.841 41.703 40.800 0.105 0.000 1.199 75 D HN 0.277 nan 8.370 nan 0.000 0.426 76 I N 2.018 122.675 120.570 0.144 0.000 2.569 76 I HA 0.192 4.362 4.170 -0.000 0.000 0.296 76 I C 0.259 176.441 176.117 0.107 0.000 1.028 76 I CA -0.588 60.792 61.300 0.133 0.000 1.082 76 I CB 1.552 39.599 38.000 0.080 0.000 1.264 76 I HN 0.394 nan 8.210 nan 0.000 0.429 77 N N 2.764 121.521 118.700 0.096 0.000 2.741 77 N HA -0.295 4.445 4.740 -0.000 0.000 0.250 77 N C -0.461 175.095 175.510 0.077 0.000 1.115 77 N CA 0.752 53.838 53.050 0.061 0.000 0.724 77 N CB -1.706 36.799 38.487 0.029 0.000 1.090 77 N HN 0.642 nan 8.380 nan 0.000 0.558 78 Y N 1.229 121.517 120.300 -0.021 0.000 2.299 78 Y HA 0.414 4.964 4.550 0.000 0.000 0.326 78 Y C 1.818 177.683 175.900 -0.058 0.000 1.164 78 Y CA 1.138 59.218 58.100 -0.033 0.000 1.234 78 Y CB 0.904 39.339 38.460 -0.041 0.000 1.219 78 Y HN 0.188 nan 8.280 nan 0.000 0.497 79 T N -0.990 113.062 114.554 -0.837 0.000 3.254 79 T HA 0.299 4.649 4.350 -0.000 0.000 0.267 79 T C -0.017 174.155 174.700 -0.880 0.000 0.946 79 T CA 0.397 62.120 62.100 -0.627 0.000 0.991 79 T CB -0.409 68.278 68.868 -0.302 0.000 1.205 79 T HN 0.762 nan 8.240 nan 0.000 0.494 80 S N -0.471 114.620 115.700 -1.014 0.000 2.587 80 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 80 S C 0.327 174.757 174.600 -0.283 0.000 1.154 80 S CA 0.119 57.992 58.200 -0.546 0.000 0.824 80 S CB 1.170 64.232 63.200 -0.230 0.000 1.118 80 S HN 1.864 nan 8.310 nan 0.000 0.462 81 G N 0.710 109.505 108.800 -0.008 0.000 2.584 81 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.229 81 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.229 81 G C -0.534 174.501 174.900 0.225 0.000 1.320 81 G CA -0.275 44.860 45.100 0.058 0.000 0.891 81 G HN 1.184 nan 8.290 nan 0.000 0.573 82 F N 1.677 121.778 119.950 0.252 0.000 2.539 82 F HA 0.403 4.930 4.527 -0.000 0.000 0.340 82 F C 1.887 177.882 175.800 0.325 0.000 1.185 82 F CA 0.427 58.587 58.000 0.266 0.000 1.333 82 F CB 0.418 39.529 39.000 0.184 0.000 1.152 82 F HN 0.428 nan 8.300 nan 0.000 0.602 83 R N 1.872 122.657 120.500 0.475 0.000 2.543 83 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 83 R C 0.249 176.737 176.300 0.313 0.000 1.074 83 R CA -0.632 55.654 56.100 0.310 0.000 1.076 83 R CB 0.219 30.629 30.300 0.185 0.000 0.993 83 R HN 0.685 nan 8.270 nan 0.000 0.459 84 N N 0.376 119.231 118.700 0.259 0.000 2.292 84 N HA -0.077 4.663 4.740 -0.000 0.000 0.278 84 N C 0.444 175.971 175.510 0.028 0.000 1.289 84 N CA -0.002 53.139 53.050 0.151 0.000 0.934 84 N CB 0.113 38.669 38.487 0.116 0.000 1.069 84 N HN 0.483 nan 8.380 nan 0.000 0.513 85 S N -3.477 112.098 115.700 -0.209 0.000 2.578 85 S HA 0.210 4.680 4.470 -0.000 0.000 0.231 85 S C -0.806 173.511 174.600 -0.472 0.000 0.994 85 S CA -0.684 57.095 58.200 -0.702 0.000 0.956 85 S CB -0.396 62.191 63.200 -1.023 0.000 0.870 85 S HN 0.480 nan 8.310 nan 0.000 0.494 86 D N 2.444 122.695 120.400 -0.249 0.000 2.198 86 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 86 D C 0.069 176.276 176.300 -0.156 0.000 1.079 86 D CA -0.202 53.684 54.000 -0.189 0.000 0.854 86 D CB 0.970 41.718 40.800 -0.087 0.000 1.148 86 D HN 0.126 nan 8.370 nan 0.000 0.456 87 R N 1.186 121.585 120.500 -0.170 0.000 2.774 87 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 87 R C -0.771 175.535 176.300 0.011 0.000 1.000 87 R CA -0.857 55.189 56.100 -0.089 0.000 0.906 87 R CB 2.206 32.380 30.300 -0.211 0.000 1.227 87 R HN 0.451 nan 8.270 nan 0.000 0.468 88 I N 1.668 122.295 120.570 0.095 0.000 2.441 88 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 88 I C -1.185 175.083 176.117 0.250 0.000 0.994 88 I CA -0.972 60.432 61.300 0.174 0.000 1.144 88 I CB 1.262 39.357 38.000 0.158 0.000 1.314 88 I HN 0.378 nan 8.210 nan 0.000 0.445 89 L N 8.694 130.098 121.223 0.301 0.000 2.343 89 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 89 L C -1.255 175.929 176.870 0.524 0.000 0.996 89 L CA -0.407 54.609 54.840 0.293 0.000 0.831 89 L CB 1.281 43.370 42.059 0.051 0.000 1.232 89 L HN 0.470 nan 8.230 nan 0.000 0.413 90 Y N 1.140 121.636 120.300 0.328 0.000 2.462 90 Y HA 0.864 5.414 4.550 -0.000 0.000 0.346 90 Y C -0.116 175.716 175.900 -0.113 0.000 0.976 90 Y CA -1.288 56.925 58.100 0.188 0.000 1.044 90 Y CB 1.442 40.007 38.460 0.174 0.000 1.230 90 Y HN 0.516 nan 8.280 nan 0.000 0.455 91 S N 0.590 115.966 115.700 -0.540 0.000 2.690 91 S HA 0.308 4.777 4.470 -0.000 0.000 0.291 91 S C 0.796 174.824 174.600 -0.954 0.000 1.138 91 S CA -0.203 57.328 58.200 -1.115 0.000 1.013 91 S CB 1.306 63.446 63.200 -1.767 0.000 1.053 91 S HN 1.026 nan 8.310 nan 0.000 0.539 92 S N -0.074 115.107 115.700 -0.864 0.000 2.469 92 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 92 S C 0.797 174.806 174.600 -0.986 0.000 0.998 92 S CA 0.916 58.618 58.200 -0.829 0.000 0.957 92 S CB -0.724 62.201 63.200 -0.458 0.000 0.764 92 S HN 0.896 nan 8.310 nan 0.000 0.514 93 D N -0.758 119.154 120.400 -0.814 0.000 2.463 93 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 93 D C -0.506 175.552 176.300 -0.405 0.000 1.174 93 D CA -0.705 52.982 54.000 -0.521 0.000 0.829 93 D CB -1.146 39.493 40.800 -0.267 0.000 0.993 93 D HN 0.592 nan 8.370 nan 0.000 0.497 94 W N 0.253 121.539 121.300 -0.022 0.000 4.435 94 W HA -0.226 4.434 4.660 -0.000 0.000 0.351 94 W C -0.408 176.145 176.519 0.056 0.000 1.319 94 W CA -0.372 57.001 57.345 0.047 0.000 0.791 94 W CB -2.477 27.030 29.460 0.078 0.000 2.419 94 W HN 0.067 nan 8.180 nan 0.000 1.406 95 L N 1.888 123.110 121.223 -0.003 0.000 2.371 95 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 95 L C 0.986 178.052 176.870 0.328 0.000 1.124 95 L CA -0.646 54.297 54.840 0.173 0.000 0.816 95 L CB 0.367 42.596 42.059 0.284 0.000 1.129 95 L HN -0.089 nan 8.230 nan 0.000 0.448 96 I N 2.126 122.914 120.570 0.364 0.000 2.533 96 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 96 I C -0.955 175.378 176.117 0.360 0.000 1.056 96 I CA -0.572 60.975 61.300 0.412 0.000 1.057 96 I CB 1.841 40.005 38.000 0.274 0.000 1.240 96 I HN 0.427 nan 8.210 nan 0.000 0.423 97 Y N 3.812 124.273 120.300 0.267 0.000 2.633 97 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 97 Y C -0.025 175.989 175.900 0.191 0.000 1.045 97 Y CA -0.923 57.297 58.100 0.200 0.000 1.098 97 Y CB 2.143 40.690 38.460 0.145 0.000 1.296 97 Y HN 0.506 nan 8.280 nan 0.000 0.494 98 K N -0.662 119.937 120.400 0.331 0.000 2.435 98 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 98 K C -1.462 175.185 176.600 0.078 0.000 0.954 98 K CA -0.783 55.607 56.287 0.171 0.000 0.820 98 K CB 2.423 34.966 32.500 0.072 0.000 1.292 98 K HN 0.554 nan 8.250 nan 0.000 0.436 99 T N 0.207 114.691 114.554 -0.116 0.000 2.912 99 T HA 0.377 4.727 4.350 -0.000 0.000 0.299 99 T C -0.359 174.167 174.700 -0.290 0.000 1.052 99 T CA -0.428 61.442 62.100 -0.383 0.000 0.996 99 T CB 1.436 69.818 68.868 -0.809 0.000 1.070 99 T HN 0.772 nan 8.240 nan 0.000 0.465 100 T N 0.039 114.428 114.554 -0.276 0.000 3.200 100 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 100 T C 0.003 174.539 174.700 -0.273 0.000 1.009 100 T CA -0.294 61.669 62.100 -0.228 0.000 0.907 100 T CB -0.067 68.719 68.868 -0.138 0.000 1.120 100 T HN 0.653 nan 8.240 nan 0.000 0.534 101 D N 0.230 120.431 120.400 -0.331 0.000 2.940 101 D HA 0.084 4.724 4.640 -0.000 0.000 0.366 101 D C -0.323 175.889 176.300 -0.145 0.000 1.446 101 D CA -0.625 53.230 54.000 -0.243 0.000 0.780 101 D CB -1.287 39.435 40.800 -0.129 0.000 1.206 101 D HN 0.454 nan 8.370 nan 0.000 0.454 102 H N 0.093 119.025 119.070 -0.231 0.000 2.819 102 H HA -0.227 4.329 4.556 -0.000 0.000 0.323 102 H C -0.352 174.996 175.328 0.034 0.000 1.243 102 H CA 0.755 56.712 56.048 -0.151 0.000 1.163 102 H CB -2.360 27.438 29.762 0.060 0.000 1.493 102 H HN 0.277 nan 8.280 nan 0.000 0.434 103 Y N -3.495 116.719 120.300 -0.143 0.000 4.538 103 Y HA -0.420 4.129 4.550 -0.000 0.000 0.225 103 Y C 1.751 177.563 175.900 -0.148 0.000 1.074 103 Y CA 1.277 59.236 58.100 -0.235 0.000 1.942 103 Y CB -2.107 36.495 38.460 0.235 0.000 1.618 103 Y HN 0.633 nan 8.280 nan 0.000 0.642 104 Q N -0.515 119.262 119.800 -0.037 0.000 2.172 104 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 104 Q C 0.464 176.453 176.000 -0.019 0.000 0.964 104 Q CA 1.612 57.430 55.803 0.026 0.000 0.855 104 Q CB 0.351 29.100 28.738 0.018 0.000 0.918 104 Q HN 0.455 nan 8.270 nan 0.000 0.444 105 T N -0.600 113.799 114.554 -0.258 0.000 2.932 105 T HA 0.522 4.872 4.350 -0.000 0.000 0.318 105 T C -1.664 172.703 174.700 -0.555 0.000 1.265 105 T CA -0.572 61.421 62.100 -0.179 0.000 1.036 105 T CB 0.975 69.806 68.868 -0.063 0.000 1.209 105 T HN -0.077 nan 8.240 nan 0.000 0.484 106 F N 0.791 120.762 119.950 0.035 0.000 2.576 106 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 106 F C 0.401 176.304 175.800 0.173 0.000 1.078 106 F CA -0.769 57.289 58.000 0.097 0.000 0.921 106 F CB 2.460 41.511 39.000 0.086 0.000 1.232 106 F HN 0.309 nan 8.300 nan 0.000 0.459 107 T N 0.971 115.736 114.554 0.352 0.000 2.848 107 T HA 0.354 4.704 4.350 -0.000 0.000 0.285 107 T C -0.784 173.847 174.700 -0.115 0.000 0.995 107 T CA -1.013 61.168 62.100 0.135 0.000 0.970 107 T CB 1.659 70.556 68.868 0.048 0.000 0.976 107 T HN 0.543 nan 8.240 nan 0.000 0.441 108 K N 3.015 123.129 120.400 -0.476 0.000 2.368 108 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 108 K C 0.716 177.127 176.600 -0.314 0.000 1.035 108 K CA -0.115 55.666 56.287 -0.844 0.000 0.973 108 K CB 0.036 32.059 32.500 -0.795 0.000 0.957 108 K HN 0.718 nan 8.250 nan 0.000 0.474 109 I N -0.476 119.964 120.570 -0.217 0.000 4.288 109 I HA 0.355 4.525 4.170 -0.000 0.000 0.331 109 I C -0.089 176.010 176.117 -0.030 0.000 1.322 109 I CA -0.655 60.602 61.300 -0.072 0.000 1.149 109 I CB 0.331 38.324 38.000 -0.012 0.000 1.112 109 I HN 0.342 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.485 120.500 -0.024 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.116 56.100 0.026 0.000 0.921 110 R CB 0.000 30.343 30.300 0.072 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535