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 2i8d_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSLAEWYQRI PTPDDLTRVE SLFANXQAQF PQLKLEFKWN QPXFTDHGTF DATA SEQUENCE IXGFNPSKKH LAVAIEPQTX TRFIPQIDKA GYDHSQIIRF PWHKPLDEQL DATA SEQUENCE IHDLIAYTID QKKDATTFWQ R 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.981 174.900 0.135 0.000 0.946 2 G CA 0.000 45.224 45.100 0.207 0.000 0.502 3 S N -1.512 114.127 115.700 -0.102 0.000 2.587 3 S HA 0.514 4.985 4.470 0.002 0.000 0.269 3 S C 0.456 174.384 174.600 -1.120 0.000 1.154 3 S CA 0.271 58.104 58.200 -0.612 0.000 0.824 3 S CB 1.449 64.498 63.200 -0.250 0.000 1.118 3 S HN 1.557 nan 8.310 nan 0.000 0.462 4 L N 1.827 122.317 121.223 -1.222 0.000 2.046 4 L HA 0.196 4.537 4.340 0.002 0.000 0.208 4 L C 2.697 179.540 176.870 -0.045 0.000 1.077 4 L CA 2.753 57.161 54.840 -0.721 0.000 0.747 4 L CB -1.409 40.450 42.059 -0.333 0.000 0.896 4 L HN 1.005 nan 8.230 nan 0.000 0.432 5 A N -0.773 122.050 122.820 0.004 0.000 1.892 5 A HA -0.312 4.009 4.320 0.002 0.000 0.218 5 A C 2.350 180.020 177.584 0.142 0.000 1.188 5 A CA 2.058 54.181 52.037 0.144 0.000 0.631 5 A CB -0.825 18.201 19.000 0.043 0.000 0.822 5 A HN 0.626 nan 8.150 nan 0.000 0.447 6 E N -1.714 118.518 120.200 0.052 0.000 2.077 6 E HA -0.246 4.105 4.350 0.002 0.000 0.193 6 E C 1.812 178.500 176.600 0.146 0.000 0.989 6 E CA 1.284 57.731 56.400 0.079 0.000 0.800 6 E CB -0.281 29.454 29.700 0.058 0.000 0.746 6 E HN 0.783 nan 8.360 nan 0.000 0.452 7 W N 0.185 121.481 121.300 -0.006 0.000 2.338 7 W HA -0.262 4.399 4.660 0.001 0.000 0.304 7 W C 1.604 178.146 176.519 0.039 0.000 1.212 7 W CA 1.741 59.118 57.345 0.054 0.000 1.264 7 W CB -0.420 29.122 29.460 0.136 0.000 1.142 7 W HN 0.158 nan 8.180 nan 0.000 0.512 8 Y N 0.679 121.106 120.300 0.211 0.000 2.333 8 Y HA -0.257 4.293 4.550 0.001 0.000 0.290 8 Y C 2.621 178.432 175.900 -0.148 0.000 1.144 8 Y CA 1.824 59.923 58.100 -0.001 0.000 1.228 8 Y CB -0.832 37.703 38.460 0.124 0.000 0.985 8 Y HN 0.025 nan 8.280 nan 0.000 0.542 9 Q N 0.026 119.864 119.800 0.064 0.000 2.364 9 Q HA -0.110 4.231 4.340 0.002 0.000 0.207 9 Q C 1.913 177.861 176.000 -0.087 0.000 0.970 9 Q CA 0.977 56.775 55.803 -0.008 0.000 0.888 9 Q CB -0.231 28.515 28.738 0.014 0.000 0.951 9 Q HN 0.543 nan 8.270 nan 0.000 0.469 10 R N -0.050 120.341 120.500 -0.182 0.000 2.236 10 R HA 0.116 4.457 4.340 0.002 0.000 0.208 10 R C 0.630 176.768 176.300 -0.270 0.000 1.036 10 R CA 0.075 56.036 56.100 -0.232 0.000 1.001 10 R CB -0.005 30.107 30.300 -0.314 0.000 0.896 10 R HN 0.166 nan 8.270 nan 0.000 0.464 11 I N 3.119 123.504 120.570 -0.308 0.000 2.533 11 I HA -0.001 4.170 4.170 0.002 0.000 0.284 11 I C -1.240 174.791 176.117 -0.144 0.000 1.109 11 I CA -1.563 59.586 61.300 -0.251 0.000 1.412 11 I CB 0.993 38.851 38.000 -0.237 0.000 1.396 11 I HN -0.091 nan 8.210 nan 0.000 0.543 12 P HA -0.038 nan 4.420 nan 0.000 0.222 12 P C 0.312 177.576 177.300 -0.060 0.000 1.153 12 P CA 0.958 64.009 63.100 -0.082 0.000 0.798 12 P CB 0.010 31.665 31.700 -0.075 0.000 0.796 13 T N -6.238 108.283 114.554 -0.056 0.000 2.896 13 T HA 0.470 4.821 4.350 0.002 0.000 0.297 13 T C -2.472 172.203 174.700 -0.041 0.000 1.108 13 T CA -2.198 59.877 62.100 -0.041 0.000 1.004 13 T CB 1.994 70.843 68.868 -0.031 0.000 1.159 13 T HN -0.353 nan 8.240 nan 0.000 0.499 14 P HA -0.061 nan 4.420 nan 0.000 0.216 14 P C 0.853 178.133 177.300 -0.033 0.000 1.153 14 P CA 1.117 64.196 63.100 -0.035 0.000 0.858 14 P CB 0.012 31.695 31.700 -0.029 0.000 0.789 15 D N -1.064 119.320 120.400 -0.026 0.000 2.144 15 D HA -0.126 4.515 4.640 0.002 0.000 0.200 15 D C 1.521 177.806 176.300 -0.025 0.000 0.978 15 D CA 1.003 54.990 54.000 -0.021 0.000 0.833 15 D CB -0.682 40.111 40.800 -0.012 0.000 0.961 15 D HN 0.150 nan 8.370 nan 0.000 0.470 16 D N 0.068 120.449 120.400 -0.031 0.000 2.117 16 D HA -0.115 4.526 4.640 0.002 0.000 0.198 16 D C 2.132 178.400 176.300 -0.054 0.000 0.982 16 D CA 0.265 54.241 54.000 -0.039 0.000 0.828 16 D CB -0.357 40.414 40.800 -0.049 0.000 0.967 16 D HN 0.128 nan 8.370 nan 0.000 0.464 17 L N 1.017 122.208 121.223 -0.053 0.000 2.012 17 L HA -0.171 4.170 4.340 0.002 0.000 0.210 17 L C 2.162 179.000 176.870 -0.053 0.000 1.073 17 L CA 1.820 56.633 54.840 -0.045 0.000 0.748 17 L CB -1.045 40.987 42.059 -0.045 0.000 0.891 17 L HN -0.035 nan 8.230 nan 0.000 0.431 18 T N -0.430 114.095 114.554 -0.049 0.000 2.720 18 T HA -0.255 4.096 4.350 0.002 0.000 0.268 18 T C 1.942 176.615 174.700 -0.046 0.000 1.037 18 T CA 1.699 63.772 62.100 -0.044 0.000 1.144 18 T CB -0.299 68.550 68.868 -0.031 0.000 0.864 18 T HN 0.397 nan 8.240 nan 0.000 0.444 19 R N 0.661 121.135 120.500 -0.043 0.000 2.080 19 R HA -0.114 4.227 4.340 0.002 0.000 0.236 19 R C 2.273 178.517 176.300 -0.094 0.000 1.137 19 R CA 1.601 57.676 56.100 -0.042 0.000 0.943 19 R CB -0.652 29.633 30.300 -0.024 0.000 0.846 19 R HN 0.239 nan 8.270 nan 0.000 0.431 20 V N 1.290 121.115 119.914 -0.149 0.000 2.358 20 V HA -0.200 3.921 4.120 0.002 0.000 0.246 20 V C 2.130 177.951 176.094 -0.455 0.000 1.047 20 V CA 2.146 64.232 62.300 -0.357 0.000 1.035 20 V CB -0.512 31.125 31.823 -0.310 0.000 0.658 20 V HN 0.443 nan 8.190 nan 0.000 0.452 21 E N 0.227 120.316 120.200 -0.184 0.000 2.058 21 E HA -0.193 4.158 4.350 0.002 0.000 0.194 21 E C 2.411 179.005 176.600 -0.010 0.000 0.997 21 E CA 1.724 58.084 56.400 -0.068 0.000 0.801 21 E CB -0.242 29.427 29.700 -0.051 0.000 0.746 21 E HN 0.521 nan 8.360 nan 0.000 0.450 22 S N 0.962 116.649 115.700 -0.022 0.000 2.368 22 S HA -0.148 4.323 4.470 0.002 0.000 0.225 22 S C 1.930 176.565 174.600 0.059 0.000 1.030 22 S CA 0.754 58.967 58.200 0.022 0.000 0.999 22 S CB -0.232 62.976 63.200 0.013 0.000 0.844 22 S HN 0.150 nan 8.310 nan 0.000 0.459 23 L N 1.230 122.466 121.223 0.023 0.000 2.012 23 L HA -0.052 4.289 4.340 0.002 0.000 0.210 23 L C 1.888 178.926 176.870 0.279 0.000 1.073 23 L CA 1.853 56.754 54.840 0.101 0.000 0.748 23 L CB -0.870 41.207 42.059 0.030 0.000 0.891 23 L HN 0.148 nan 8.230 nan 0.000 0.431 24 F N 0.347 120.329 119.950 0.054 0.000 2.095 24 F HA -0.148 4.380 4.527 0.001 0.000 0.298 24 F C 2.649 178.558 175.800 0.182 0.000 1.104 24 F CA 0.875 58.959 58.000 0.139 0.000 1.232 24 F CB -1.799 37.227 39.000 0.044 0.000 0.987 24 F HN 0.258 nan 8.300 nan 0.000 0.475 25 A N -0.099 122.905 122.820 0.306 0.000 1.877 25 A HA -0.158 4.163 4.320 0.002 0.000 0.216 25 A C 1.518 179.184 177.584 0.137 0.000 1.186 25 A CA 1.093 53.241 52.037 0.185 0.000 0.620 25 A CB -0.903 18.168 19.000 0.119 0.000 0.822 25 A HN 0.292 nan 8.150 nan 0.000 0.443 29 A N 1.293 124.111 122.820 -0.002 0.000 1.933 29 A HA -0.200 4.121 4.320 0.002 0.000 0.218 29 A C 1.834 179.350 177.584 -0.114 0.000 1.175 29 A CA 1.694 53.709 52.037 -0.037 0.000 0.628 29 A CB -0.309 18.679 19.000 -0.020 0.000 0.814 29 A HN 0.352 nan 8.150 nan 0.000 0.444 30 Q N -2.102 117.588 119.800 -0.183 0.000 2.245 30 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 30 Q C -0.615 174.940 176.000 -0.743 0.000 0.955 30 Q CA 0.613 56.136 55.803 -0.467 0.000 0.870 30 Q CB 0.120 28.521 28.738 -0.560 0.000 0.945 30 Q HN 0.669 nan 8.270 nan 0.000 0.461 31 F N -0.015 119.867 119.950 -0.115 0.000 2.660 31 F HA 0.286 4.814 4.527 0.002 0.000 0.352 31 F C -1.936 173.779 175.800 -0.141 0.000 1.257 31 F CA -2.273 55.642 58.000 -0.140 0.000 1.200 31 F CB 1.435 40.308 39.000 -0.213 0.000 1.473 31 F HN -0.088 nan 8.300 nan 0.000 0.561 32 P HA -0.203 nan 4.420 nan 0.000 0.225 32 P C 1.387 178.691 177.300 0.007 0.000 1.148 32 P CA 1.158 64.256 63.100 -0.003 0.000 0.779 32 P CB 0.213 31.904 31.700 -0.014 0.000 0.780 33 Q N -0.221 119.593 119.800 0.023 0.000 2.369 33 Q HA -0.033 4.308 4.340 0.002 0.000 0.206 33 Q C 0.821 176.812 176.000 -0.015 0.000 0.963 33 Q CA 0.494 56.307 55.803 0.016 0.000 0.894 33 Q CB -0.926 27.835 28.738 0.038 0.000 0.965 33 Q HN 0.301 nan 8.270 nan 0.000 0.475 34 L N 2.242 123.430 121.223 -0.057 0.000 2.456 34 L HA 0.165 4.506 4.340 0.002 0.000 0.272 34 L C 0.351 177.206 176.870 -0.025 0.000 1.189 34 L CA 0.135 54.906 54.840 -0.114 0.000 0.846 34 L CB 0.453 42.298 42.059 -0.356 0.000 1.111 34 L HN -0.018 nan 8.230 nan 0.000 0.475 35 K N 2.933 123.346 120.400 0.022 0.000 2.159 35 K HA 0.409 4.730 4.320 0.002 0.000 0.266 35 K C -0.882 175.804 176.600 0.144 0.000 0.975 35 K CA -0.923 55.400 56.287 0.059 0.000 0.865 35 K CB 2.020 34.531 32.500 0.018 0.000 1.087 35 K HN 0.237 nan 8.250 nan 0.000 0.446 36 L N 3.764 125.053 121.223 0.110 0.000 2.282 36 L HA 0.182 4.522 4.340 0.002 0.000 0.287 36 L C -0.549 176.272 176.870 -0.081 0.000 1.075 36 L CA 0.422 55.237 54.840 -0.042 0.000 0.839 36 L CB 0.154 42.119 42.059 -0.157 0.000 1.219 36 L HN 0.546 nan 8.230 nan 0.000 0.434 37 E N 3.582 123.723 120.200 -0.098 0.000 2.222 37 E HA 0.305 4.656 4.350 0.002 0.000 0.267 37 E C -1.465 175.097 176.600 -0.064 0.000 0.963 37 E CA -0.750 55.611 56.400 -0.065 0.000 0.837 37 E CB 2.177 31.836 29.700 -0.068 0.000 1.183 37 E HN 0.426 nan 8.360 nan 0.000 0.403 38 F N 1.966 121.804 119.950 -0.186 0.000 2.382 38 F HA 0.358 4.885 4.527 0.001 0.000 0.361 38 F C -0.847 174.830 175.800 -0.205 0.000 1.109 38 F CA -0.450 57.428 58.000 -0.203 0.000 1.031 38 F CB 0.546 39.446 39.000 -0.166 0.000 1.234 38 F HN 0.168 nan 8.300 nan 0.000 0.445 39 K N 5.505 125.538 120.400 -0.611 0.000 2.468 39 K HA 0.231 4.552 4.320 0.002 0.000 0.252 39 K C -1.091 175.232 176.600 -0.462 0.000 0.932 39 K CA -0.826 55.092 56.287 -0.615 0.000 0.794 39 K CB 1.823 33.953 32.500 -0.617 0.000 1.241 39 K HN 0.598 nan 8.250 nan 0.000 0.428 40 W N 2.244 123.377 121.300 -0.277 0.000 6.170 40 W HA -0.262 4.399 4.660 0.001 0.000 0.394 40 W C 0.192 176.538 176.519 -0.288 0.000 1.480 40 W CA 0.794 58.008 57.345 -0.217 0.000 1.027 40 W CB -1.911 27.443 29.460 -0.176 0.000 2.638 40 W HN 1.066 nan 8.180 nan 0.000 1.547 41 N N -0.337 118.166 118.700 -0.329 0.000 2.741 41 N HA -0.238 4.503 4.740 0.002 0.000 0.250 41 N C 0.178 175.427 175.510 -0.435 0.000 1.115 41 N CA 2.192 55.056 53.050 -0.310 0.000 0.724 41 N CB -0.789 37.746 38.487 0.080 0.000 1.090 41 N HN 0.746 nan 8.380 nan 0.000 0.558 42 Q N -2.707 116.550 119.800 -0.906 0.000 2.482 42 Q HA 0.717 5.058 4.340 0.002 0.000 0.286 42 Q C -3.237 172.271 176.000 -0.820 0.000 1.007 42 Q CA -1.780 53.617 55.803 -0.676 0.000 0.801 42 Q CB 2.394 31.014 28.738 -0.197 0.000 1.455 42 Q HN -0.086 nan 8.270 nan 0.000 0.398 46 T N -1.240 113.311 114.554 -0.004 0.000 2.916 46 T HA 0.775 5.126 4.350 0.002 0.000 0.292 46 T C -1.722 172.893 174.700 -0.141 0.000 1.055 46 T CA -0.641 61.397 62.100 -0.103 0.000 1.009 46 T CB 2.758 71.591 68.868 -0.057 0.000 1.118 46 T HN 0.429 nan 8.240 nan 0.000 0.497 47 D N 0.523 120.772 120.400 -0.252 0.000 2.696 47 D HA 0.302 4.943 4.640 0.002 0.000 0.251 47 D C 0.062 176.006 176.300 -0.592 0.000 1.188 47 D CA -0.196 53.617 54.000 -0.313 0.000 0.876 47 D CB 0.473 41.085 40.800 -0.313 0.000 1.334 47 D HN 1.035 nan 8.370 nan 0.000 0.540 48 H N 2.064 121.128 119.070 -0.009 0.000 2.594 48 H HA -0.174 4.383 4.556 0.001 0.000 0.316 48 H C 0.944 176.275 175.328 0.006 0.000 1.107 48 H CA 1.259 57.306 56.048 -0.001 0.000 1.133 48 H CB -2.057 27.704 29.762 -0.002 0.000 1.459 48 H HN 0.856 nan 8.280 nan 0.000 0.411 49 G N -1.733 107.035 108.800 -0.053 0.000 2.143 49 G HA2 -0.284 3.677 3.960 0.002 0.000 0.248 49 G HA3 -0.284 3.677 3.960 0.002 0.000 0.248 49 G C 0.342 175.228 174.900 -0.023 0.000 0.991 49 G CA 0.622 45.715 45.100 -0.012 0.000 0.689 49 G HN 1.094 nan 8.290 nan 0.000 0.522 50 T N -0.639 113.829 114.554 -0.142 0.000 2.912 50 T HA 0.596 4.947 4.350 0.002 0.000 0.288 50 T C -0.163 174.515 174.700 -0.036 0.000 1.030 50 T CA -0.606 61.454 62.100 -0.065 0.000 1.020 50 T CB 0.928 69.737 68.868 -0.097 0.000 1.056 50 T HN 0.721 nan 8.240 nan 0.000 0.480 51 F N 5.419 125.325 119.950 -0.074 0.000 2.484 51 F HA 0.470 4.998 4.527 0.002 0.000 0.360 51 F C -0.293 175.449 175.800 -0.096 0.000 1.101 51 F CA -0.309 57.650 58.000 -0.068 0.000 1.251 51 F CB 0.231 39.202 39.000 -0.049 0.000 1.132 51 F HN 0.320 nan 8.300 nan 0.000 0.570 55 F N 0.244 120.189 119.950 -0.007 0.000 2.578 55 F HA 0.734 5.262 4.527 0.001 0.000 0.311 55 F C -0.126 175.878 175.800 0.339 0.000 1.094 55 F CA -1.030 57.065 58.000 0.159 0.000 0.923 55 F CB 3.004 42.147 39.000 0.238 0.000 1.230 55 F HN 0.316 nan 8.300 nan 0.000 0.450 56 N N 1.796 120.863 118.700 0.610 0.000 2.452 56 N HA 0.360 5.101 4.740 0.002 0.000 0.277 56 N C -3.188 172.520 175.510 0.329 0.000 1.078 56 N CA -1.422 51.982 53.050 0.589 0.000 0.947 56 N CB 3.580 42.285 38.487 0.364 0.000 1.655 56 N HN 0.153 nan 8.380 nan 0.000 0.490 57 P HA 0.360 nan 4.420 nan 0.000 0.282 57 P C -0.684 176.556 177.300 -0.100 0.000 1.259 57 P CA -0.228 62.834 63.100 -0.064 0.000 0.826 57 P CB 1.362 32.894 31.700 -0.280 0.000 1.064 58 S N 0.114 115.695 115.700 -0.197 0.000 2.732 58 S HA 0.364 4.835 4.470 0.002 0.000 0.293 58 S C 1.155 175.612 174.600 -0.239 0.000 1.159 58 S CA -0.675 57.366 58.200 -0.265 0.000 0.847 58 S CB 1.699 64.608 63.200 -0.486 0.000 1.169 58 S HN 0.390 nan 8.310 nan 0.000 0.501 59 K N 0.625 120.912 120.400 -0.188 0.000 2.103 59 K HA -0.020 4.301 4.320 0.002 0.000 0.207 59 K C 1.555 178.086 176.600 -0.114 0.000 1.048 59 K CA 1.552 57.765 56.287 -0.122 0.000 0.930 59 K CB -0.210 32.244 32.500 -0.077 0.000 0.716 59 K HN 0.610 nan 8.250 nan 0.000 0.444 60 K N -0.867 119.437 120.400 -0.161 0.000 2.348 60 K HA 0.052 4.372 4.320 0.002 0.000 0.194 60 K C 0.095 176.710 176.600 0.026 0.000 1.052 60 K CA 0.172 56.431 56.287 -0.047 0.000 1.004 60 K CB 0.528 33.051 32.500 0.039 0.000 0.873 60 K HN 0.423 nan 8.250 nan 0.000 0.523 61 H N -1.496 117.588 119.070 0.023 0.000 2.990 61 H HA 0.268 4.825 4.556 0.002 0.000 0.336 61 H C -1.646 173.702 175.328 0.034 0.000 1.306 61 H CA -1.142 54.926 56.048 0.033 0.000 1.118 61 H CB 0.910 30.698 29.762 0.043 0.000 1.856 61 H HN -0.162 nan 8.280 nan 0.000 0.538 62 L N 1.808 123.182 121.223 0.253 0.000 2.276 62 L HA 0.571 4.912 4.340 0.002 0.000 0.286 62 L C -0.193 176.864 176.870 0.311 0.000 1.061 62 L CA -0.193 54.792 54.840 0.242 0.000 0.807 62 L CB 0.607 42.775 42.059 0.181 0.000 1.177 62 L HN 0.785 nan 8.230 nan 0.000 0.429 63 A N 5.631 128.657 122.820 0.344 0.000 2.269 63 A HA 0.618 4.939 4.320 0.002 0.000 0.302 63 A C -0.727 176.942 177.584 0.141 0.000 1.266 63 A CA -0.505 51.659 52.037 0.212 0.000 0.894 63 A CB 0.416 19.552 19.000 0.227 0.000 1.147 63 A HN 0.529 nan 8.150 nan 0.000 0.537 64 V N 2.870 122.803 119.914 0.032 0.000 2.350 64 V HA 0.538 4.659 4.120 0.002 0.000 0.276 64 V C 0.660 176.679 176.094 -0.125 0.000 1.028 64 V CA -0.247 61.999 62.300 -0.091 0.000 0.860 64 V CB 1.075 32.863 31.823 -0.059 0.000 0.990 64 V HN 1.041 nan 8.190 nan 0.000 0.453 65 A N 7.476 130.194 122.820 -0.170 0.000 2.289 65 A HA 0.887 5.208 4.320 0.002 0.000 0.298 65 A C -0.333 177.254 177.584 0.004 0.000 1.208 65 A CA -0.398 51.605 52.037 -0.055 0.000 0.845 65 A CB 0.331 19.329 19.000 -0.004 0.000 1.125 65 A HN 0.954 nan 8.150 nan 0.000 0.517 66 I N -1.390 119.198 120.570 0.031 0.000 3.174 66 I HA 0.624 4.795 4.170 0.002 0.000 0.313 66 I C -0.419 175.759 176.117 0.102 0.000 1.155 66 I CA -1.099 60.235 61.300 0.057 0.000 0.977 66 I CB 1.670 39.624 38.000 -0.076 0.000 1.248 66 I HN 0.394 nan 8.210 nan 0.000 0.453 67 E N 2.378 122.653 120.200 0.125 0.000 2.392 67 E HA 0.213 4.564 4.350 0.002 0.000 0.259 67 E C -1.848 174.761 176.600 0.014 0.000 1.108 67 E CA -1.453 54.991 56.400 0.073 0.000 0.916 67 E CB 0.832 30.591 29.700 0.097 0.000 0.989 67 E HN 0.463 nan 8.360 nan 0.000 0.432 68 P HA -0.196 nan 4.420 nan 0.000 0.215 68 P C 1.373 178.678 177.300 0.008 0.000 1.153 68 P CA 1.423 64.516 63.100 -0.013 0.000 0.853 68 P CB 0.225 31.907 31.700 -0.030 0.000 0.788 69 Q N -0.530 119.280 119.800 0.017 0.000 2.084 69 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 69 Q C 0.441 176.481 176.000 0.066 0.000 0.978 69 Q CA 1.201 57.024 55.803 0.033 0.000 0.844 69 Q CB -0.511 28.246 28.738 0.031 0.000 0.898 69 Q HN 0.198 nan 8.270 nan 0.000 0.426 73 R N 0.683 121.218 120.500 0.058 0.000 2.105 73 R HA 0.162 4.503 4.340 0.002 0.000 0.239 73 R C 1.123 177.365 176.300 -0.096 0.000 1.135 73 R CA 1.476 57.570 56.100 -0.011 0.000 0.967 73 R CB -0.552 29.768 30.300 0.033 0.000 0.861 73 R HN 0.424 nan 8.270 nan 0.000 0.442 74 F N -0.357 119.564 119.950 -0.047 0.000 2.695 74 F HA 0.127 4.655 4.527 0.002 0.000 0.303 74 F C 1.801 177.561 175.800 -0.067 0.000 1.091 74 F CA -0.389 57.585 58.000 -0.043 0.000 1.300 74 F CB 0.159 39.137 39.000 -0.038 0.000 1.071 74 F HN -0.151 nan 8.300 nan 0.000 0.578 75 I N 1.425 122.006 120.570 0.019 0.000 2.145 75 I HA -0.233 3.938 4.170 0.002 0.000 0.244 75 I C -0.299 175.822 176.117 0.006 0.000 1.075 75 I CA 1.812 63.070 61.300 -0.070 0.000 1.332 75 I CB -2.351 35.591 38.000 -0.096 0.000 1.033 75 I HN 0.040 nan 8.210 nan 0.000 0.410 76 P HA -0.153 nan 4.420 nan 0.000 0.216 76 P C 1.661 178.989 177.300 0.048 0.000 1.150 76 P CA 1.402 64.516 63.100 0.024 0.000 0.837 76 P CB -0.006 31.691 31.700 -0.005 0.000 0.786 77 Q N -0.924 118.915 119.800 0.066 0.000 2.123 77 Q HA -0.020 4.321 4.340 0.002 0.000 0.199 77 Q C 2.156 178.256 176.000 0.166 0.000 0.966 77 Q CA 1.091 56.968 55.803 0.123 0.000 0.845 77 Q CB -0.971 27.880 28.738 0.187 0.000 0.907 77 Q HN 0.260 nan 8.270 nan 0.000 0.439 78 I N 0.604 121.279 120.570 0.175 0.000 2.226 78 I HA -0.279 3.892 4.170 0.002 0.000 0.245 78 I C 1.333 177.551 176.117 0.168 0.000 1.100 78 I CA 1.173 62.586 61.300 0.189 0.000 1.374 78 I CB -0.211 37.862 38.000 0.121 0.000 1.057 78 I HN 0.152 nan 8.210 nan 0.000 0.413 79 D N 0.468 120.940 120.400 0.121 0.000 2.097 79 D HA -0.172 4.469 4.640 0.002 0.000 0.197 79 D C 2.274 178.607 176.300 0.054 0.000 0.984 79 D CA 1.027 55.084 54.000 0.095 0.000 0.826 79 D CB -0.262 40.595 40.800 0.095 0.000 0.973 79 D HN 0.003 nan 8.370 nan 0.000 0.460 80 K N 0.537 120.971 120.400 0.057 0.000 2.103 80 K HA -0.038 4.283 4.320 0.002 0.000 0.207 80 K C 2.054 178.661 176.600 0.012 0.000 1.048 80 K CA 1.162 57.470 56.287 0.036 0.000 0.930 80 K CB -0.637 31.890 32.500 0.045 0.000 0.716 80 K HN 0.248 nan 8.250 nan 0.000 0.444 81 A N -0.891 121.951 122.820 0.036 0.000 2.168 81 A HA 0.291 4.612 4.320 0.002 0.000 0.215 81 A C 1.741 179.149 177.584 -0.294 0.000 1.152 81 A CA 1.254 53.282 52.037 -0.016 0.000 0.716 81 A CB -0.773 18.346 19.000 0.200 0.000 0.794 81 A HN 1.279 nan 8.150 nan 0.000 0.465 82 G N -2.491 106.183 108.800 -0.209 0.000 2.149 82 G HA2 -0.249 3.712 3.960 0.002 0.000 0.235 82 G HA3 -0.249 3.712 3.960 0.002 0.000 0.235 82 G C -0.279 174.396 174.900 -0.374 0.000 1.018 82 G CA 0.332 45.266 45.100 -0.277 0.000 0.728 82 G HN 0.451 nan 8.290 nan 0.000 0.508 83 Y N 0.327 120.642 120.300 0.025 0.000 2.409 83 Y HA 0.571 5.121 4.550 0.001 0.000 0.339 83 Y C 0.521 176.414 175.900 -0.011 0.000 1.033 83 Y CA -1.357 56.746 58.100 0.006 0.000 1.094 83 Y CB 1.202 39.672 38.460 0.017 0.000 1.210 83 Y HN 0.047 nan 8.280 nan 0.000 0.456 84 D N 0.939 121.388 120.400 0.082 0.000 2.344 84 D HA 0.242 4.883 4.640 0.002 0.000 0.244 84 D C -0.483 175.780 176.300 -0.062 0.000 1.134 84 D CA 0.155 54.091 54.000 -0.106 0.000 0.930 84 D CB 0.562 41.259 40.800 -0.172 0.000 1.175 84 D HN 0.728 nan 8.370 nan 0.000 0.437 85 H N -2.861 116.111 119.070 -0.163 0.000 2.980 85 H HA 0.737 5.294 4.556 0.002 0.000 0.367 85 H C -1.267 173.966 175.328 -0.160 0.000 1.206 85 H CA -1.102 54.866 56.048 -0.133 0.000 1.126 85 H CB 1.458 31.167 29.762 -0.089 0.000 1.838 85 H HN 0.135 nan 8.280 nan 0.000 0.552 86 S N 0.949 116.649 115.700 0.000 0.000 2.540 86 S HA 0.453 4.924 4.470 0.002 0.000 0.275 86 S C -1.745 172.876 174.600 0.036 0.000 1.123 86 S CA -0.781 57.403 58.200 -0.026 0.000 0.907 86 S CB 1.256 64.425 63.200 -0.052 0.000 1.081 86 S HN 0.653 nan 8.310 nan 0.000 0.476 87 Q N 2.616 122.443 119.800 0.045 0.000 2.320 87 Q HA 0.638 4.979 4.340 0.002 0.000 0.268 87 Q C -0.855 175.158 176.000 0.022 0.000 1.023 87 Q CA -0.386 55.436 55.803 0.032 0.000 0.744 87 Q CB 1.341 30.110 28.738 0.052 0.000 1.246 87 Q HN 0.718 nan 8.270 nan 0.000 0.462 88 I N -1.489 119.075 120.570 -0.010 0.000 2.785 88 I HA 0.704 4.875 4.170 0.002 0.000 0.302 88 I C -0.990 175.091 176.117 -0.060 0.000 1.069 88 I CA -1.023 60.271 61.300 -0.011 0.000 1.045 88 I CB 1.654 39.650 38.000 -0.007 0.000 1.236 88 I HN 0.467 nan 8.210 nan 0.000 0.429 89 I N 3.876 124.413 120.570 -0.055 0.000 2.377 89 I HA 0.495 4.666 4.170 0.002 0.000 0.293 89 I C -0.100 175.880 176.117 -0.228 0.000 0.987 89 I CA -0.737 60.448 61.300 -0.192 0.000 1.185 89 I CB 1.329 39.191 38.000 -0.229 0.000 1.341 89 I HN 0.530 nan 8.210 nan 0.000 0.455 90 R N 5.854 126.152 120.500 -0.336 0.000 2.202 90 R HA 0.395 4.736 4.340 0.002 0.000 0.334 90 R C -1.377 174.658 176.300 -0.441 0.000 1.036 90 R CA -0.318 55.609 56.100 -0.288 0.000 0.878 90 R CB 0.601 30.756 30.300 -0.242 0.000 1.067 90 R HN 0.389 nan 8.270 nan 0.000 0.457 91 F N 4.255 124.057 119.950 -0.246 0.000 2.293 91 F HA 0.307 4.835 4.527 0.001 0.000 0.370 91 F C -1.644 173.940 175.800 -0.361 0.000 1.090 91 F CA -2.468 55.384 58.000 -0.248 0.000 1.133 91 F CB 1.070 39.933 39.000 -0.229 0.000 1.360 91 F HN 0.276 nan 8.300 nan 0.000 0.489 92 P HA -0.032 nan 4.420 nan 0.000 0.268 92 P C 0.337 177.566 177.300 -0.118 0.000 1.205 92 P CA -0.067 62.928 63.100 -0.174 0.000 0.771 92 P CB 0.602 32.271 31.700 -0.053 0.000 0.858 93 W N 0.422 121.680 121.300 -0.069 0.000 2.374 93 W HA -0.124 4.537 4.660 0.002 0.000 0.288 93 W C 1.706 178.138 176.519 -0.144 0.000 1.218 93 W CA 0.762 58.017 57.345 -0.152 0.000 1.245 93 W CB -0.695 28.581 29.460 -0.306 0.000 1.126 93 W HN 0.627 nan 8.180 nan 0.000 0.545 94 H N -1.403 117.815 119.070 0.247 0.000 2.526 94 H HA 0.117 4.674 4.556 0.002 0.000 0.274 94 H C 0.223 175.612 175.328 0.101 0.000 0.999 94 H CA 0.036 56.176 56.048 0.153 0.000 1.157 94 H CB 0.141 29.974 29.762 0.119 0.000 1.407 94 H HN -0.267 nan 8.280 nan 0.000 0.568 95 K N 0.656 121.161 120.400 0.175 0.000 2.221 95 K HA 0.339 4.660 4.320 0.002 0.000 0.243 95 K C -2.547 174.121 176.600 0.113 0.000 0.968 95 K CA -1.929 54.428 56.287 0.116 0.000 0.846 95 K CB 1.465 34.007 32.500 0.070 0.000 1.141 95 K HN -0.033 nan 8.250 nan 0.000 0.434 96 P HA 0.124 nan 4.420 nan 0.000 0.267 96 P C -0.881 176.485 177.300 0.111 0.000 1.200 96 P CA -0.413 62.740 63.100 0.088 0.000 0.772 96 P CB 0.310 32.049 31.700 0.066 0.000 0.855 97 L N 3.124 124.400 121.223 0.087 0.000 2.257 97 L HA 0.281 4.622 4.340 0.002 0.000 0.290 97 L C -0.079 176.811 176.870 0.033 0.000 1.044 97 L CA -0.336 54.540 54.840 0.060 0.000 0.810 97 L CB 0.440 42.470 42.059 -0.048 0.000 1.193 97 L HN 0.196 nan 8.230 nan 0.000 0.425 98 D N 4.070 124.532 120.400 0.104 0.000 2.435 98 D HA 0.027 4.667 4.640 0.002 0.000 0.230 98 D C 0.785 177.098 176.300 0.022 0.000 1.215 98 D CA 0.250 54.300 54.000 0.085 0.000 0.947 98 D CB 0.690 41.581 40.800 0.152 0.000 1.048 98 D HN 0.665 nan 8.370 nan 0.000 0.512 99 E N 2.009 122.202 120.200 -0.012 0.000 2.208 99 E HA -0.198 4.152 4.350 0.002 0.000 0.193 99 E C 1.293 177.910 176.600 0.028 0.000 0.988 99 E CA 0.421 56.807 56.400 -0.022 0.000 0.828 99 E CB 0.304 29.991 29.700 -0.022 0.000 0.763 99 E HN 0.409 nan 8.360 nan 0.000 0.478 100 Q N 1.122 120.936 119.800 0.024 0.000 2.084 100 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 100 Q C 2.045 178.097 176.000 0.087 0.000 0.978 100 Q CA 0.983 56.805 55.803 0.031 0.000 0.844 100 Q CB -0.222 28.514 28.738 -0.003 0.000 0.898 100 Q HN 0.243 nan 8.270 nan 0.000 0.426 101 L N -0.227 121.047 121.223 0.084 0.000 2.017 101 L HA -0.087 4.254 4.340 0.002 0.000 0.208 101 L C 1.981 178.918 176.870 0.112 0.000 1.073 101 L CA 1.679 56.583 54.840 0.106 0.000 0.745 101 L CB -0.555 41.594 42.059 0.149 0.000 0.894 101 L HN 0.368 nan 8.230 nan 0.000 0.432 102 I N -1.095 119.522 120.570 0.078 0.000 2.179 102 I HA -0.355 3.816 4.170 0.002 0.000 0.242 102 I C 2.526 178.679 176.117 0.060 0.000 1.088 102 I CA 1.666 62.983 61.300 0.029 0.000 1.357 102 I CB -0.545 37.398 38.000 -0.096 0.000 1.051 102 I HN 0.455 nan 8.210 nan 0.000 0.409 103 H N 1.265 120.332 119.070 -0.006 0.000 2.289 103 H HA -0.245 4.312 4.556 0.002 0.000 0.296 103 H C 1.843 177.186 175.328 0.025 0.000 1.091 103 H CA 2.403 58.454 56.048 0.005 0.000 1.274 103 H CB -0.010 29.753 29.762 0.001 0.000 1.364 103 H HN 0.245 nan 8.280 nan 0.000 0.490 104 D N 0.208 120.736 120.400 0.213 0.000 2.117 104 D HA -0.146 4.494 4.640 0.002 0.000 0.197 104 D C 2.471 178.823 176.300 0.087 0.000 0.987 104 D CA 1.121 55.212 54.000 0.152 0.000 0.829 104 D CB -0.329 40.546 40.800 0.125 0.000 0.961 104 D HN 0.424 nan 8.370 nan 0.000 0.460 105 L N 0.377 121.644 121.223 0.073 0.000 2.012 105 L HA -0.152 4.189 4.340 0.002 0.000 0.210 105 L C 2.533 179.449 176.870 0.077 0.000 1.073 105 L CA 0.823 55.712 54.840 0.082 0.000 0.748 105 L CB -0.296 41.808 42.059 0.076 0.000 0.891 105 L HN 0.030 nan 8.230 nan 0.000 0.431 106 I N -0.371 120.201 120.570 0.003 0.000 2.179 106 I HA -0.284 3.887 4.170 0.002 0.000 0.242 106 I C 2.810 178.887 176.117 -0.068 0.000 1.088 106 I CA 1.173 62.444 61.300 -0.049 0.000 1.357 106 I CB -0.501 37.435 38.000 -0.107 0.000 1.051 106 I HN 0.209 nan 8.210 nan 0.000 0.409 107 A N 0.250 123.003 122.820 -0.112 0.000 1.908 107 A HA -0.300 4.021 4.320 0.002 0.000 0.218 107 A C 2.314 179.900 177.584 0.005 0.000 1.181 107 A CA 1.735 53.717 52.037 -0.091 0.000 0.627 107 A CB -1.119 17.823 19.000 -0.097 0.000 0.818 107 A HN 0.543 nan 8.150 nan 0.000 0.445 108 Y N 1.243 121.515 120.300 -0.046 0.000 2.181 108 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 108 Y C 2.602 178.484 175.900 -0.029 0.000 1.146 108 Y CA 2.325 60.410 58.100 -0.024 0.000 1.164 108 Y CB -0.619 37.836 38.460 -0.009 0.000 0.982 108 Y HN 0.307 nan 8.280 nan 0.000 0.515 109 T N 1.169 115.717 114.554 -0.011 0.000 2.777 109 T HA -0.152 4.199 4.350 0.002 0.000 0.266 109 T C 2.012 176.617 174.700 -0.158 0.000 1.040 109 T CA 1.779 63.820 62.100 -0.098 0.000 1.141 109 T CB -0.414 68.457 68.868 0.006 0.000 0.868 109 T HN 0.339 nan 8.240 nan 0.000 0.444 110 I N 1.362 121.860 120.570 -0.120 0.000 2.127 110 I HA -0.235 3.936 4.170 0.002 0.000 0.241 110 I C 2.514 178.549 176.117 -0.135 0.000 1.075 110 I CA 1.759 62.989 61.300 -0.116 0.000 1.334 110 I CB -0.373 37.569 38.000 -0.095 0.000 1.040 110 I HN 0.266 nan 8.210 nan 0.000 0.405 111 D N 0.112 120.418 120.400 -0.156 0.000 2.104 111 D HA -0.232 4.409 4.640 0.002 0.000 0.194 111 D C 2.211 178.388 176.300 -0.205 0.000 0.994 111 D CA 1.315 55.220 54.000 -0.158 0.000 0.830 111 D CB 0.087 40.798 40.800 -0.148 0.000 0.959 111 D HN 0.187 nan 8.370 nan 0.000 0.452 112 Q N -0.202 119.401 119.800 -0.330 0.000 2.226 112 Q HA -0.083 4.258 4.340 0.002 0.000 0.204 112 Q C 1.553 177.449 176.000 -0.174 0.000 0.975 112 Q CA 0.898 56.520 55.803 -0.303 0.000 0.866 112 Q CB -0.042 28.426 28.738 -0.451 0.000 0.915 112 Q HN 0.406 nan 8.270 nan 0.000 0.440 113 K N 0.582 120.890 120.400 -0.153 0.000 2.417 113 K HA 0.054 4.375 4.320 0.002 0.000 0.196 113 K C 1.577 178.122 176.600 -0.091 0.000 1.023 113 K CA -0.124 56.096 56.287 -0.113 0.000 1.122 113 K CB 0.314 32.739 32.500 -0.124 0.000 0.850 113 K HN 0.139 nan 8.250 nan 0.000 0.521 114 K N 1.482 121.829 120.400 -0.089 0.000 2.089 114 K HA -0.175 4.146 4.320 0.002 0.000 0.210 114 K C 0.296 176.865 176.600 -0.052 0.000 1.048 114 K CA 1.680 57.927 56.287 -0.067 0.000 0.926 114 K CB 0.207 32.669 32.500 -0.063 0.000 0.714 114 K HN 0.055 nan 8.250 nan 0.000 0.448 115 D N -0.238 120.133 120.400 -0.048 0.000 2.424 115 D HA 0.132 4.773 4.640 0.002 0.000 0.220 115 D C -0.466 175.817 176.300 -0.029 0.000 1.150 115 D CA -0.005 53.975 54.000 -0.034 0.000 0.831 115 D CB 0.643 41.426 40.800 -0.028 0.000 0.981 115 D HN 0.221 nan 8.370 nan 0.000 0.500 116 A N 0.760 123.557 122.820 -0.038 0.000 2.462 116 A HA 0.326 4.647 4.320 0.002 0.000 0.243 116 A C 1.351 178.925 177.584 -0.016 0.000 1.076 116 A CA 0.106 52.125 52.037 -0.030 0.000 0.773 116 A CB 0.332 19.303 19.000 -0.049 0.000 1.010 116 A HN 0.149 nan 8.150 nan 0.000 0.493 117 T N -1.746 112.809 114.554 0.001 0.000 3.084 117 T HA 0.345 4.696 4.350 0.002 0.000 0.270 117 T C 0.411 175.130 174.700 0.032 0.000 1.008 117 T CA 0.550 62.657 62.100 0.013 0.000 0.900 117 T CB -0.624 68.253 68.868 0.014 0.000 1.084 117 T HN 1.089 nan 8.240 nan 0.000 0.538 118 T N -1.882 112.696 114.554 0.040 0.000 2.901 118 T HA 0.614 4.965 4.350 0.002 0.000 0.293 118 T C 0.311 175.051 174.700 0.066 0.000 1.084 118 T CA -0.891 61.257 62.100 0.081 0.000 1.008 118 T CB 1.531 70.470 68.868 0.118 0.000 1.170 118 T HN -0.087 nan 8.240 nan 0.000 0.509 119 F N 0.501 120.398 119.950 -0.088 0.000 2.113 119 F HA 0.293 4.821 4.527 0.001 0.000 0.297 119 F C 0.232 175.847 175.800 -0.308 0.000 1.103 119 F CA 0.376 58.212 58.000 -0.273 0.000 1.248 119 F CB -0.008 38.722 39.000 -0.449 0.000 0.999 119 F HN 0.581 nan 8.300 nan 0.000 0.475 120 W N 1.134 122.488 121.300 0.090 0.000 2.516 120 W HA 0.375 5.036 4.660 0.001 0.000 0.343 120 W C 0.016 176.547 176.519 0.019 0.000 1.094 120 W CA -0.985 56.363 57.345 0.005 0.000 1.250 120 W CB 0.320 29.848 29.460 0.114 0.000 1.308 120 W HN -0.247 nan 8.180 nan 0.000 0.588 121 Q N 3.563 123.544 119.800 0.302 0.000 2.300 121 Q HA 0.067 4.408 4.340 0.002 0.000 0.280 121 Q C 0.117 176.248 176.000 0.218 0.000 1.033 121 Q CA 0.466 56.386 55.803 0.196 0.000 0.903 121 Q CB 0.545 29.380 28.738 0.161 0.000 1.195 121 Q HN 0.373 nan 8.270 nan 0.000 0.386 122 R N 0.000 120.590 120.500 0.150 0.000 2.786 122 R HA 0.000 4.341 4.340 0.002 0.000 0.208 122 R CA 0.000 56.176 56.100 0.127 0.000 0.921 122 R CB 0.000 30.367 30.300 0.111 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535