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 2i27_1_N DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQTIT KETGESLTIN cVLRDSNcAL SSTYWYRKKS GSTNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDSGTY RcKPESRXXX XDAEcAALND DATA SEQUENCE QYGGGTVVTV NAA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.322 176.300 0.036 0.000 0.893 2 R CA 0.000 56.118 56.100 0.031 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 V N 3.826 123.764 119.914 0.040 0.000 2.350 3 V HA 0.298 4.418 4.120 0.000 0.000 0.276 3 V C -0.681 175.421 176.094 0.013 0.000 1.028 3 V CA -0.497 61.825 62.300 0.037 0.000 0.860 3 V CB 1.503 33.355 31.823 0.048 0.000 0.990 3 V HN 0.581 nan 8.190 nan 0.000 0.453 4 D N 4.535 124.931 120.400 -0.006 0.000 2.359 4 D HA 0.274 4.914 4.640 0.000 0.000 0.230 4 D C -0.122 176.152 176.300 -0.043 0.000 1.118 4 D CA 0.103 54.096 54.000 -0.012 0.000 0.844 4 D CB 1.658 42.456 40.800 -0.004 0.000 1.059 4 D HN 0.575 nan 8.370 nan 0.000 0.493 5 Q N 1.715 121.501 119.800 -0.024 0.000 2.293 5 Q HA 0.536 4.876 4.340 0.000 0.000 0.261 5 Q C -0.938 175.067 176.000 0.009 0.000 0.960 5 Q CA -0.577 55.212 55.803 -0.023 0.000 0.882 5 Q CB 1.206 29.949 28.738 0.007 0.000 1.275 5 Q HN 0.517 nan 8.270 nan 0.000 0.445 6 T N 1.041 115.602 114.554 0.011 0.000 2.883 6 T HA 0.665 5.015 4.350 0.000 0.000 0.301 6 T C -2.805 171.906 174.700 0.019 0.000 1.158 6 T CA -1.685 60.424 62.100 0.016 0.000 1.007 6 T CB 1.748 70.619 68.868 0.005 0.000 1.186 6 T HN 0.422 nan 8.240 nan 0.000 0.499 7 P HA 0.290 nan 4.420 nan 0.000 0.277 7 P C 0.239 177.556 177.300 0.028 0.000 1.271 7 P CA -0.340 62.769 63.100 0.015 0.000 0.795 7 P CB 1.077 32.780 31.700 0.005 0.000 1.101 8 Q N -1.022 118.794 119.800 0.027 0.000 2.212 8 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 8 Q C 0.660 176.685 176.000 0.041 0.000 0.950 8 Q CA 1.187 57.012 55.803 0.037 0.000 0.863 8 Q CB 0.038 28.794 28.738 0.030 0.000 0.944 8 Q HN 0.646 nan 8.270 nan 0.000 0.465 9 T N -2.238 112.334 114.554 0.029 0.000 2.916 9 T HA 0.688 5.038 4.350 0.000 0.000 0.305 9 T C -0.783 173.924 174.700 0.013 0.000 1.119 9 T CA -0.795 61.322 62.100 0.028 0.000 1.008 9 T CB 1.662 70.546 68.868 0.027 0.000 1.129 9 T HN 0.007 nan 8.240 nan 0.000 0.480 10 I N 1.667 122.242 120.570 0.009 0.000 2.619 10 I HA 0.482 4.653 4.170 0.000 0.000 0.292 10 I C -0.605 175.510 176.117 -0.004 0.000 1.100 10 I CA -0.814 60.480 61.300 -0.010 0.000 1.043 10 I CB 2.804 40.781 38.000 -0.038 0.000 1.239 10 I HN 0.726 nan 8.210 nan 0.000 0.420 11 T N 5.469 120.019 114.554 -0.007 0.000 2.841 11 T HA 0.518 4.868 4.350 0.000 0.000 0.285 11 T C -0.546 174.147 174.700 -0.012 0.000 0.991 11 T CA -0.828 61.270 62.100 -0.003 0.000 0.966 11 T CB 1.480 70.350 68.868 0.003 0.000 0.962 11 T HN 0.323 nan 8.240 nan 0.000 0.438 12 K N 1.979 122.372 120.400 -0.013 0.000 2.480 12 K HA 0.479 4.800 4.320 0.000 0.000 0.258 12 K C -0.512 176.080 176.600 -0.014 0.000 0.990 12 K CA -0.970 55.306 56.287 -0.020 0.000 0.857 12 K CB 2.018 34.498 32.500 -0.033 0.000 1.384 12 K HN 0.466 nan 8.250 nan 0.000 0.446 13 E N 1.172 121.362 120.200 -0.017 0.000 2.313 13 E HA 0.148 4.499 4.350 0.000 0.000 0.272 13 E C -0.402 176.187 176.600 -0.017 0.000 1.038 13 E CA -0.245 56.147 56.400 -0.013 0.000 0.863 13 E CB 0.683 30.375 29.700 -0.013 0.000 1.060 13 E HN 0.348 nan 8.360 nan 0.000 0.402 14 T N 1.306 115.853 114.554 -0.013 0.000 2.867 14 T HA 0.147 4.497 4.350 0.000 0.000 0.290 14 T C 1.197 175.884 174.700 -0.022 0.000 1.025 14 T CA 1.709 63.800 62.100 -0.015 0.000 1.146 14 T CB 0.004 68.867 68.868 -0.009 0.000 1.024 14 T HN 0.732 nan 8.240 nan 0.000 0.519 15 G N 3.239 112.021 108.800 -0.030 0.000 2.258 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.233 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.233 15 G C 0.149 175.024 174.900 -0.043 0.000 1.006 15 G CA 0.164 45.243 45.100 -0.035 0.000 0.620 15 G HN 0.678 nan 8.290 nan 0.000 0.511 16 E N 0.572 120.747 120.200 -0.043 0.000 2.622 16 E HA 0.578 4.928 4.350 0.000 0.000 0.255 16 E C 0.566 177.127 176.600 -0.065 0.000 1.313 16 E CA 0.247 56.619 56.400 -0.047 0.000 1.011 16 E CB 0.927 30.603 29.700 -0.041 0.000 1.173 16 E HN 0.590 nan 8.360 nan 0.000 0.601 17 S N -0.168 115.490 115.700 -0.070 0.000 2.632 17 S HA 0.716 5.186 4.470 0.000 0.000 0.289 17 S C -1.021 173.523 174.600 -0.092 0.000 1.115 17 S CA -0.955 57.190 58.200 -0.091 0.000 0.889 17 S CB 1.127 64.271 63.200 -0.092 0.000 1.116 17 S HN 0.411 nan 8.310 nan 0.000 0.486 18 L N -1.916 119.236 121.223 -0.118 0.000 2.415 18 L HA 0.974 5.315 4.340 0.000 0.000 0.256 18 L C -0.944 175.844 176.870 -0.137 0.000 1.010 18 L CA -0.562 54.207 54.840 -0.119 0.000 0.826 18 L CB 1.637 43.613 42.059 -0.139 0.000 1.405 18 L HN 0.687 nan 8.230 nan 0.000 0.410 19 T N 2.096 116.579 114.554 -0.118 0.000 2.928 19 T HA 0.711 5.061 4.350 0.000 0.000 0.296 19 T C -0.505 174.135 174.700 -0.100 0.000 1.000 19 T CA -0.085 61.944 62.100 -0.119 0.000 0.989 19 T CB 1.085 69.904 68.868 -0.082 0.000 1.005 19 T HN 0.569 nan 8.240 nan 0.000 0.442 20 I N 3.579 124.079 120.570 -0.117 0.000 2.412 20 I HA 0.435 4.605 4.170 0.000 0.000 0.296 20 I C -0.112 176.041 176.117 0.060 0.000 0.987 20 I CA -0.897 60.392 61.300 -0.018 0.000 1.180 20 I CB 1.292 39.318 38.000 0.043 0.000 1.340 20 I HN 0.455 nan 8.210 nan 0.000 0.455 21 N N 4.945 123.680 118.700 0.059 0.000 2.321 21 N HA 0.519 5.259 4.740 0.000 0.000 0.299 21 N C -1.479 173.990 175.510 -0.068 0.000 1.048 21 N CA -0.365 52.697 53.050 0.019 0.000 0.836 21 N CB 2.328 40.812 38.487 -0.006 0.000 1.269 21 N HN 0.464 nan 8.380 nan 0.000 0.486 22 c N 1.240 119.678 118.600 -0.271 0.000 2.712 22 c HA 0.685 5.255 4.570 0.000 0.000 0.308 22 c C -0.270 173.566 174.090 -0.424 0.000 1.201 22 c CA -0.517 55.508 56.329 -0.507 0.000 1.554 22 c CB 1.754 43.556 42.510 -1.180 0.000 2.117 22 c HN 0.435 nan 8.230 nan 0.000 0.480 23 V N 3.465 123.269 119.914 -0.184 0.000 2.668 23 V HA 0.426 4.546 4.120 0.000 0.000 0.304 23 V C -0.751 175.377 176.094 0.057 0.000 1.071 23 V CA -0.448 61.848 62.300 -0.007 0.000 0.894 23 V CB 1.713 33.538 31.823 0.003 0.000 1.008 23 V HN 0.686 nan 8.190 nan 0.000 0.425 24 L N 6.481 127.791 121.223 0.146 0.000 2.260 24 L HA 0.638 4.978 4.340 0.000 0.000 0.289 24 L C 0.107 177.016 176.870 0.066 0.000 1.057 24 L CA 0.634 55.542 54.840 0.114 0.000 0.811 24 L CB 0.289 42.428 42.059 0.134 0.000 1.184 24 L HN 0.650 nan 8.230 nan 0.000 0.429 25 R N 2.987 123.514 120.500 0.045 0.000 2.939 25 R HA 0.403 4.743 4.340 0.000 0.000 0.254 25 R C -0.707 175.608 176.300 0.025 0.000 1.123 25 R CA -0.937 55.182 56.100 0.032 0.000 1.020 25 R CB 1.066 31.381 30.300 0.025 0.000 1.206 25 R HN 0.658 nan 8.270 nan 0.000 0.491 26 D N 0.878 121.290 120.400 0.020 0.000 2.689 26 D HA -0.162 4.479 4.640 0.000 0.000 0.237 26 D C -1.050 175.259 176.300 0.014 0.000 1.148 26 D CA 1.324 55.334 54.000 0.016 0.000 0.656 26 D CB -0.572 40.237 40.800 0.015 0.000 1.050 26 D HN 0.386 nan 8.370 nan 0.000 0.426 27 S N -0.438 115.271 115.700 0.014 0.000 2.535 27 S HA 0.309 4.779 4.470 0.000 0.000 0.272 27 S C 0.526 175.131 174.600 0.008 0.000 1.149 27 S CA -0.723 57.484 58.200 0.011 0.000 0.888 27 S CB 1.378 64.585 63.200 0.011 0.000 1.110 27 S HN 0.024 nan 8.310 nan 0.000 0.463 28 N N 1.271 119.973 118.700 0.005 0.000 2.463 28 N HA 0.099 4.840 4.740 0.000 0.000 0.181 28 N C 0.153 175.663 175.510 -0.000 0.000 1.078 28 N CA 0.322 53.374 53.050 0.003 0.000 0.902 28 N CB -0.348 38.140 38.487 0.001 0.000 0.970 28 N HN 0.514 nan 8.380 nan 0.000 0.451 29 c N 1.830 120.429 118.600 -0.002 0.000 2.644 29 c HA 0.514 5.084 4.570 0.000 0.000 0.417 29 c C 1.227 175.310 174.090 -0.012 0.000 1.304 29 c CA -1.438 54.885 56.329 -0.009 0.000 2.035 29 c CB -0.260 42.242 42.510 -0.013 0.000 2.673 29 c HN 0.324 nan 8.230 nan 0.000 0.602 30 A N 2.847 125.656 122.820 -0.018 0.000 2.371 30 A HA 0.530 4.850 4.320 0.000 0.000 0.257 30 A C -0.358 177.200 177.584 -0.043 0.000 1.089 30 A CA -0.385 51.639 52.037 -0.023 0.000 0.794 30 A CB 0.159 19.145 19.000 -0.023 0.000 1.029 30 A HN 0.887 nan 8.150 nan 0.000 0.488 31 L N 2.914 124.106 121.223 -0.051 0.000 2.312 31 L HA 0.327 4.667 4.340 0.000 0.000 0.287 31 L C 0.935 177.736 176.870 -0.115 0.000 1.091 31 L CA 0.725 55.504 54.840 -0.103 0.000 0.846 31 L CB 0.517 42.520 42.059 -0.094 0.000 1.219 31 L HN 0.685 nan 8.230 nan 0.000 0.439 32 S N 0.878 116.502 115.700 -0.126 0.000 2.506 32 S HA 0.318 4.789 4.470 0.000 0.000 0.230 32 S C 0.178 174.697 174.600 -0.135 0.000 1.066 32 S CA 0.080 58.220 58.200 -0.101 0.000 0.940 32 S CB 0.345 63.505 63.200 -0.067 0.000 0.818 32 S HN 0.665 nan 8.310 nan 0.000 0.518 33 S N 0.611 116.197 115.700 -0.190 0.000 2.556 33 S HA 0.642 5.112 4.470 0.000 0.000 0.271 33 S C -0.937 173.419 174.600 -0.406 0.000 1.135 33 S CA -0.895 57.155 58.200 -0.250 0.000 0.858 33 S CB 2.197 65.335 63.200 -0.104 0.000 1.114 33 S HN 0.417 nan 8.310 nan 0.000 0.468 34 T N -0.202 113.982 114.554 -0.617 0.000 2.956 34 T HA 0.757 5.107 4.350 0.000 0.000 0.312 34 T C -1.803 172.435 174.700 -0.770 0.000 1.151 34 T CA -0.572 61.126 62.100 -0.670 0.000 1.024 34 T CB 0.814 69.225 68.868 -0.761 0.000 1.140 34 T HN 0.484 nan 8.240 nan 0.000 0.473 35 Y N -0.065 120.056 120.300 -0.300 0.000 2.512 35 Y HA 0.719 5.269 4.550 0.000 0.000 0.348 35 Y C -1.103 174.476 175.900 -0.535 0.000 0.990 35 Y CA -0.968 56.945 58.100 -0.312 0.000 1.033 35 Y CB 2.085 40.373 38.460 -0.286 0.000 1.259 35 Y HN 0.758 nan 8.280 nan 0.000 0.461 36 W N 1.775 122.891 121.300 -0.306 0.000 2.915 36 W HA 0.678 5.338 4.660 -0.000 0.000 0.337 36 W C -1.671 174.556 176.519 -0.488 0.000 1.102 36 W CA -0.904 56.309 57.345 -0.219 0.000 1.224 36 W CB 1.406 30.853 29.460 -0.021 0.000 1.416 36 W HN 0.317 nan 8.180 nan 0.000 0.503 37 Y N 1.361 121.879 120.300 0.364 0.000 2.553 37 Y HA 0.706 5.256 4.550 0.000 0.000 0.347 37 Y C -0.030 175.903 175.900 0.054 0.000 1.019 37 Y CA -1.699 56.504 58.100 0.171 0.000 1.032 37 Y CB 2.350 40.889 38.460 0.133 0.000 1.284 37 Y HN 0.393 nan 8.280 nan 0.000 0.466 38 R N 0.691 121.227 120.500 0.060 0.000 2.668 38 R HA 0.635 4.975 4.340 0.000 0.000 0.272 38 R C -1.979 174.238 176.300 -0.138 0.000 1.019 38 R CA -1.224 54.734 56.100 -0.236 0.000 0.894 38 R CB 2.298 32.154 30.300 -0.739 0.000 1.228 38 R HN 0.599 nan 8.270 nan 0.000 0.460 39 K N 2.858 123.170 120.400 -0.147 0.000 2.394 39 K HA 0.301 4.621 4.320 0.000 0.000 0.260 39 K C -0.796 175.754 176.600 -0.084 0.000 0.967 39 K CA -0.699 55.539 56.287 -0.081 0.000 0.855 39 K CB 1.340 33.810 32.500 -0.049 0.000 1.101 39 K HN 0.571 nan 8.250 nan 0.000 0.433 40 K N 1.414 121.779 120.400 -0.058 0.000 2.380 40 K HA -0.002 4.318 4.320 0.000 0.000 0.267 40 K C 0.111 176.709 176.600 -0.004 0.000 0.990 40 K CA 0.045 56.317 56.287 -0.025 0.000 0.946 40 K CB 0.906 33.402 32.500 -0.005 0.000 0.937 40 K HN 0.529 nan 8.250 nan 0.000 0.491 41 S N 0.651 116.361 115.700 0.017 0.000 2.525 41 S HA 0.194 4.664 4.470 0.000 0.000 0.285 41 S C 1.197 175.806 174.600 0.014 0.000 1.283 41 S CA 0.921 59.134 58.200 0.022 0.000 1.072 41 S CB -0.221 63.001 63.200 0.036 0.000 0.867 41 S HN 0.811 nan 8.310 nan 0.000 0.492 42 G N 3.283 112.088 108.800 0.009 0.000 2.304 42 G HA2 -0.286 3.675 3.960 0.000 0.000 0.252 42 G HA3 -0.286 3.675 3.960 0.000 0.000 0.252 42 G C 0.481 175.380 174.900 -0.001 0.000 1.014 42 G CA 0.498 45.600 45.100 0.005 0.000 0.619 42 G HN 1.180 nan 8.290 nan 0.000 0.525 43 S N -0.006 115.692 115.700 -0.003 0.000 2.614 43 S HA 0.527 4.997 4.470 0.000 0.000 0.265 43 S C 1.931 176.522 174.600 -0.015 0.000 1.303 43 S CA 1.183 59.378 58.200 -0.008 0.000 1.000 43 S CB 1.188 64.382 63.200 -0.009 0.000 0.935 43 S HN 1.252 nan 8.310 nan 0.000 0.551 44 T N 0.655 115.199 114.554 -0.016 0.000 3.044 44 T HA 0.109 4.460 4.350 0.000 0.000 0.255 44 T C 0.636 175.318 174.700 -0.029 0.000 1.073 44 T CA 0.148 62.234 62.100 -0.023 0.000 1.125 44 T CB -0.408 68.448 68.868 -0.020 0.000 0.908 44 T HN 0.485 nan 8.240 nan 0.000 0.480 45 N N 2.741 121.427 118.700 -0.023 0.000 2.401 45 N HA 0.101 4.841 4.740 0.000 0.000 0.255 45 N C -0.733 174.762 175.510 -0.025 0.000 1.110 45 N CA -0.142 52.895 53.050 -0.022 0.000 0.949 45 N CB 0.726 39.206 38.487 -0.012 0.000 1.110 45 N HN 0.574 nan 8.380 nan 0.000 0.490 46 E N 2.591 122.770 120.200 -0.034 0.000 2.223 46 E HA 0.086 4.436 4.350 0.000 0.000 0.282 46 E C -0.780 175.838 176.600 0.030 0.000 1.046 46 E CA -0.254 56.132 56.400 -0.023 0.000 0.857 46 E CB 0.524 30.175 29.700 -0.081 0.000 1.055 46 E HN 0.523 nan 8.360 nan 0.000 0.409 47 E N 2.336 122.574 120.200 0.063 0.000 2.191 47 E HA 0.267 4.617 4.350 0.000 0.000 0.274 47 E C -0.836 175.870 176.600 0.177 0.000 0.948 47 E CA -0.781 55.668 56.400 0.082 0.000 0.802 47 E CB 1.773 31.486 29.700 0.022 0.000 1.137 47 E HN 0.372 nan 8.360 nan 0.000 0.397 48 S N 1.879 117.683 115.700 0.174 0.000 2.548 48 S HA 0.226 4.696 4.470 0.000 0.000 0.277 48 S C 0.256 174.851 174.600 -0.008 0.000 1.315 48 S CA -0.450 57.827 58.200 0.129 0.000 1.050 48 S CB 0.305 63.580 63.200 0.125 0.000 0.918 48 S HN 0.339 nan 8.310 nan 0.000 0.497 49 I N 2.457 122.981 120.570 -0.075 0.000 2.312 49 I HA 0.122 4.292 4.170 0.000 0.000 0.291 49 I C 0.549 176.564 176.117 -0.170 0.000 1.031 49 I CA -0.091 61.086 61.300 -0.205 0.000 1.293 49 I CB 1.224 39.098 38.000 -0.209 0.000 1.403 49 I HN 0.477 nan 8.210 nan 0.000 0.484 50 S N 6.904 122.481 115.700 -0.205 0.000 2.422 50 S HA 0.215 4.685 4.470 0.000 0.000 0.283 50 S C 0.096 174.643 174.600 -0.088 0.000 1.163 50 S CA -0.640 57.504 58.200 -0.093 0.000 1.054 50 S CB -0.014 63.157 63.200 -0.048 0.000 0.967 50 S HN 0.392 nan 8.310 nan 0.000 0.499 51 K N 3.066 123.450 120.400 -0.028 0.000 2.436 51 K HA 0.475 4.796 4.320 0.000 0.000 0.275 51 K C 0.659 177.291 176.600 0.053 0.000 0.999 51 K CA 0.566 56.862 56.287 0.015 0.000 0.980 51 K CB 0.399 32.907 32.500 0.014 0.000 0.919 51 K HN 0.865 nan 8.250 nan 0.000 0.484 52 G N 0.347 109.203 108.800 0.093 0.000 2.357 52 G HA2 0.318 4.278 3.960 0.000 0.000 0.643 52 G HA3 0.318 4.278 3.960 0.000 0.000 0.643 52 G C 0.183 175.148 174.900 0.108 0.000 1.358 52 G CA -0.212 44.934 45.100 0.077 0.000 0.986 52 G HN 0.937 nan 8.290 nan 0.000 0.620 53 G N 0.275 109.106 108.800 0.052 0.000 2.574 53 G HA2 -0.299 3.661 3.960 0.000 0.000 0.301 53 G HA3 -0.299 3.661 3.960 0.000 0.000 0.301 53 G C 1.287 176.168 174.900 -0.032 0.000 1.166 53 G CA 1.454 46.568 45.100 0.023 0.000 0.971 53 G HN 1.448 nan 8.290 nan 0.000 0.542 54 R N -0.200 120.236 120.500 -0.107 0.000 2.236 54 R HA 0.141 4.481 4.340 0.000 0.000 0.208 54 R C 0.260 176.339 176.300 -0.368 0.000 1.036 54 R CA 0.682 56.620 56.100 -0.270 0.000 1.001 54 R CB 0.031 30.087 30.300 -0.408 0.000 0.896 54 R HN 0.466 nan 8.270 nan 0.000 0.464 55 Y N 0.500 120.764 120.300 -0.062 0.000 2.518 55 Y HA 0.232 4.782 4.550 0.000 0.000 0.344 55 Y C -0.167 175.665 175.900 -0.113 0.000 0.982 55 Y CA -0.713 57.325 58.100 -0.104 0.000 1.234 55 Y CB 1.214 39.620 38.460 -0.090 0.000 1.114 55 Y HN -0.300 nan 8.280 nan 0.000 0.515 56 V N 4.035 123.931 119.914 -0.030 0.000 2.311 56 V HA 0.180 4.300 4.120 0.000 0.000 0.275 56 V C 0.020 176.071 176.094 -0.071 0.000 1.022 56 V CA -0.973 61.302 62.300 -0.041 0.000 0.830 56 V CB 1.041 32.833 31.823 -0.052 0.000 1.012 56 V HN 0.700 nan 8.190 nan 0.000 0.452 57 E N 3.142 123.316 120.200 -0.042 0.000 2.301 57 E HA 0.475 4.826 4.350 0.000 0.000 0.275 57 E C -0.698 175.928 176.600 0.043 0.000 1.030 57 E CA -0.269 56.127 56.400 -0.008 0.000 0.852 57 E CB 1.198 30.942 29.700 0.074 0.000 1.060 57 E HN 0.623 nan 8.360 nan 0.000 0.401 58 T N 2.891 117.495 114.554 0.084 0.000 2.848 58 T HA 0.419 4.769 4.350 0.000 0.000 0.285 58 T C -1.174 173.615 174.700 0.149 0.000 0.995 58 T CA -0.567 61.583 62.100 0.083 0.000 0.970 58 T CB 1.381 70.280 68.868 0.052 0.000 0.976 58 T HN 0.247 nan 8.240 nan 0.000 0.441 59 V N 3.901 123.886 119.914 0.118 0.000 2.604 59 V HA 0.574 4.694 4.120 0.000 0.000 0.305 59 V C -0.283 175.865 176.094 0.091 0.000 1.043 59 V CA -1.022 61.359 62.300 0.135 0.000 0.888 59 V CB 2.018 33.890 31.823 0.081 0.000 0.995 59 V HN 0.792 nan 8.190 nan 0.000 0.429 60 N N 2.224 120.987 118.700 0.105 0.000 2.564 60 N HA 0.238 4.978 4.740 0.000 0.000 0.248 60 N C 0.729 176.276 175.510 0.062 0.000 0.986 60 N CA -0.138 52.955 53.050 0.070 0.000 0.921 60 N CB 1.989 40.516 38.487 0.066 0.000 1.136 60 N HN 0.588 nan 8.380 nan 0.000 0.509 61 S N 1.771 117.491 115.700 0.034 0.000 2.383 61 S HA -0.067 4.403 4.470 0.000 0.000 0.227 61 S C 1.835 176.448 174.600 0.022 0.000 1.026 61 S CA 1.339 59.549 58.200 0.017 0.000 0.981 61 S CB -0.134 63.066 63.200 -0.000 0.000 0.818 61 S HN 0.736 nan 8.310 nan 0.000 0.472 62 G N 1.563 110.377 108.800 0.024 0.000 2.440 62 G HA2 -0.199 3.762 3.960 0.000 0.000 0.218 62 G HA3 -0.199 3.762 3.960 0.000 0.000 0.218 62 G C 1.469 176.386 174.900 0.028 0.000 1.154 62 G CA 1.303 46.416 45.100 0.021 0.000 0.767 62 G HN 0.671 nan 8.290 nan 0.000 0.552 63 S N -0.564 115.160 115.700 0.040 0.000 2.556 63 S HA 0.215 4.685 4.470 0.000 0.000 0.216 63 S C 0.840 175.480 174.600 0.066 0.000 0.970 63 S CA 0.477 58.704 58.200 0.046 0.000 0.912 63 S CB -0.017 63.209 63.200 0.044 0.000 0.790 63 S HN 0.474 nan 8.310 nan 0.000 0.504 64 K N 0.863 121.308 120.400 0.076 0.000 3.077 64 K HA -0.125 4.195 4.320 0.000 0.000 0.264 64 K C -0.830 175.899 176.600 0.215 0.000 1.008 64 K CA 0.631 56.986 56.287 0.113 0.000 0.740 64 K CB -2.392 30.159 32.500 0.086 0.000 1.273 64 K HN 0.426 nan 8.250 nan 0.000 0.477 65 S N 0.458 116.290 115.700 0.220 0.000 2.482 65 S HA 0.812 5.282 4.470 0.000 0.000 0.303 65 S C -0.399 174.433 174.600 0.388 0.000 1.091 65 S CA -0.915 57.427 58.200 0.236 0.000 1.057 65 S CB 0.860 64.128 63.200 0.113 0.000 1.031 65 S HN 0.346 nan 8.310 nan 0.000 0.485 66 F N -0.783 119.226 119.950 0.098 0.000 2.591 66 F HA 0.856 5.383 4.527 0.000 0.000 0.309 66 F C -0.455 175.530 175.800 0.309 0.000 1.098 66 F CA -0.820 57.285 58.000 0.175 0.000 0.937 66 F CB 1.383 40.488 39.000 0.176 0.000 1.250 66 F HN 0.377 nan 8.300 nan 0.000 0.447 67 S N 2.416 118.330 115.700 0.356 0.000 2.569 67 S HA 0.732 5.202 4.470 0.000 0.000 0.280 67 S C -1.829 172.775 174.600 0.006 0.000 1.111 67 S CA -0.695 57.623 58.200 0.196 0.000 0.887 67 S CB 2.211 65.448 63.200 0.062 0.000 1.095 67 S HN 0.737 nan 8.310 nan 0.000 0.476 68 L N 2.556 123.535 121.223 -0.407 0.000 2.349 68 L HA 0.584 4.924 4.340 0.000 0.000 0.278 68 L C -0.328 176.318 176.870 -0.373 0.000 0.996 68 L CA -0.344 54.099 54.840 -0.662 0.000 0.825 68 L CB 1.185 42.374 42.059 -1.449 0.000 1.243 68 L HN 0.687 nan 8.230 nan 0.000 0.412 69 R N 5.526 125.884 120.500 -0.238 0.000 2.294 69 R HA 0.645 4.985 4.340 0.000 0.000 0.319 69 R C -1.322 174.866 176.300 -0.188 0.000 0.984 69 R CA -0.507 55.486 56.100 -0.179 0.000 0.861 69 R CB 0.786 31.013 30.300 -0.122 0.000 1.104 69 R HN 0.728 nan 8.270 nan 0.000 0.451 70 I N 4.442 124.889 120.570 -0.205 0.000 2.362 70 I HA 0.273 4.443 4.170 0.000 0.000 0.289 70 I C -0.398 175.583 176.117 -0.226 0.000 0.994 70 I CA -0.921 60.224 61.300 -0.259 0.000 1.158 70 I CB 1.659 39.505 38.000 -0.257 0.000 1.315 70 I HN 0.539 nan 8.210 nan 0.000 0.451 71 N N 5.137 123.692 118.700 -0.241 0.000 2.492 71 N HA 0.211 4.951 4.740 0.000 0.000 0.289 71 N C -0.432 174.977 175.510 -0.167 0.000 1.133 71 N CA -0.325 52.623 53.050 -0.170 0.000 0.961 71 N CB 1.110 39.515 38.487 -0.137 0.000 1.186 71 N HN 0.528 nan 8.380 nan 0.000 0.493 72 D N 0.463 120.793 120.400 -0.115 0.000 2.705 72 D HA -0.177 4.463 4.640 0.000 0.000 0.240 72 D C -0.225 176.020 176.300 -0.092 0.000 1.137 72 D CA 0.518 54.463 54.000 -0.092 0.000 0.677 72 D CB -1.088 39.660 40.800 -0.087 0.000 1.049 72 D HN 0.423 nan 8.370 nan 0.000 0.427 73 L N 0.470 121.641 121.223 -0.087 0.000 2.559 73 L HA 0.020 4.360 4.340 0.000 0.000 0.282 73 L C 1.623 178.472 176.870 -0.035 0.000 1.232 73 L CA 0.893 55.694 54.840 -0.065 0.000 0.885 73 L CB 0.258 42.282 42.059 -0.058 0.000 1.131 73 L HN 0.197 nan 8.230 nan 0.000 0.498 74 T N -1.637 112.909 114.554 -0.014 0.000 2.930 74 T HA 0.355 4.705 4.350 0.000 0.000 0.290 74 T C 1.161 175.874 174.700 0.022 0.000 1.052 74 T CA -0.360 61.742 62.100 0.003 0.000 1.017 74 T CB 1.655 70.527 68.868 0.008 0.000 1.137 74 T HN 0.371 nan 8.240 nan 0.000 0.511 75 V N -0.777 119.150 119.914 0.022 0.000 2.439 75 V HA -0.147 3.973 4.120 0.000 0.000 0.253 75 V C 1.896 178.019 176.094 0.047 0.000 1.074 75 V CA 1.639 63.957 62.300 0.031 0.000 1.076 75 V CB -1.120 30.717 31.823 0.024 0.000 0.664 75 V HN 0.844 nan 8.190 nan 0.000 0.461 76 E N 0.422 120.652 120.200 0.049 0.000 2.478 76 E HA -0.071 4.279 4.350 0.000 0.000 0.198 76 E C 1.343 178.001 176.600 0.098 0.000 1.046 76 E CA 0.862 57.300 56.400 0.063 0.000 0.870 76 E CB -0.325 29.409 29.700 0.057 0.000 0.818 76 E HN 0.732 nan 8.360 nan 0.000 0.527 77 D N 0.646 121.116 120.400 0.117 0.000 2.340 77 D HA 0.024 4.664 4.640 0.000 0.000 0.220 77 D C 0.076 176.530 176.300 0.257 0.000 1.039 77 D CA 0.172 54.297 54.000 0.207 0.000 0.866 77 D CB 0.246 41.149 40.800 0.172 0.000 0.913 77 D HN -0.114 nan 8.370 nan 0.000 0.523 78 S N 0.260 116.056 115.700 0.161 0.000 2.549 78 S HA 0.514 4.984 4.470 0.000 0.000 0.283 78 S C 0.740 175.438 174.600 0.163 0.000 1.320 78 S CA -0.081 58.213 58.200 0.158 0.000 1.058 78 S CB 1.549 64.805 63.200 0.092 0.000 0.882 78 S HN 0.414 nan 8.310 nan 0.000 0.498 79 G N 1.472 110.393 108.800 0.203 0.000 2.324 79 G HA2 0.349 4.309 3.960 0.000 0.000 0.293 79 G HA3 0.349 4.309 3.960 0.000 0.000 0.293 79 G C -1.384 173.620 174.900 0.173 0.000 1.297 79 G CA -0.872 44.294 45.100 0.110 0.000 0.853 79 G HN 0.557 nan 8.290 nan 0.000 0.535 80 T N 1.000 115.592 114.554 0.063 0.000 2.767 80 T HA 0.603 4.953 4.350 0.000 0.000 0.284 80 T C -1.136 173.612 174.700 0.081 0.000 0.973 80 T CA 0.140 62.319 62.100 0.131 0.000 0.996 80 T CB 0.627 69.540 68.868 0.074 0.000 0.927 80 T HN 0.338 nan 8.240 nan 0.000 0.456 81 Y N 2.863 123.248 120.300 0.141 0.000 2.387 81 Y HA 0.617 5.167 4.550 0.000 0.000 0.336 81 Y C 0.932 176.979 175.900 0.245 0.000 1.067 81 Y CA -1.095 57.134 58.100 0.216 0.000 1.114 81 Y CB 1.289 39.889 38.460 0.233 0.000 1.208 81 Y HN 0.473 nan 8.280 nan 0.000 0.458 82 R N 1.350 122.110 120.500 0.433 0.000 2.771 82 R HA 0.821 5.161 4.340 0.000 0.000 0.274 82 R C -1.370 175.131 176.300 0.335 0.000 0.987 82 R CA -0.928 55.387 56.100 0.359 0.000 0.908 82 R CB 1.232 31.713 30.300 0.302 0.000 1.213 82 R HN 0.764 nan 8.270 nan 0.000 0.468 83 c N -0.355 118.258 118.600 0.022 0.000 2.399 83 c HA 0.802 5.372 4.570 0.000 0.000 0.348 83 c C -0.366 173.712 174.090 -0.019 0.000 1.183 83 c CA -0.865 55.221 56.329 -0.404 0.000 2.023 83 c CB 1.151 42.999 42.510 -1.103 0.000 2.361 83 c HN 0.935 nan 8.230 nan 0.000 0.521 84 K N 2.556 122.938 120.400 -0.030 0.000 2.615 84 K HA 0.541 4.861 4.320 0.000 0.000 0.249 84 K C -2.997 173.559 176.600 -0.073 0.000 0.977 84 K CA -0.953 55.291 56.287 -0.071 0.000 0.833 84 K CB 2.559 34.969 32.500 -0.151 0.000 1.208 84 K HN 0.664 nan 8.250 nan 0.000 0.443 85 P HA 0.268 nan 4.420 nan 0.000 0.279 85 P C -1.159 176.067 177.300 -0.124 0.000 1.252 85 P CA -0.368 62.590 63.100 -0.237 0.000 0.811 85 P CB 1.421 33.012 31.700 -0.181 0.000 1.035 86 E N -0.032 120.104 120.200 -0.106 0.000 2.314 86 E HA 0.451 4.801 4.350 0.000 0.000 0.272 86 E C -0.889 175.676 176.600 -0.059 0.000 0.884 86 E CA -0.696 55.680 56.400 -0.040 0.000 0.753 86 E CB 2.104 31.848 29.700 0.074 0.000 1.213 86 E HN 0.313 nan 8.360 nan 0.000 0.432 87 S N 1.096 116.770 115.700 -0.043 0.000 2.568 87 S HA 0.484 4.954 4.470 0.000 0.000 0.302 87 S C -0.114 174.472 174.600 -0.024 0.000 1.082 87 S CA -0.822 57.355 58.200 -0.039 0.000 1.009 87 S CB 1.325 64.505 63.200 -0.034 0.000 1.069 87 S HN 0.332 nan 8.310 nan 0.000 0.500 94 A N 3.232 126.049 122.820 -0.004 0.000 1.915 94 A HA -0.261 4.059 4.320 0.000 0.000 0.220 94 A C 1.806 179.387 177.584 -0.004 0.000 1.198 94 A CA 2.326 54.361 52.037 -0.004 0.000 0.647 94 A CB -0.400 18.598 19.000 -0.003 0.000 0.825 94 A HN 0.707 nan 8.150 nan 0.000 0.456 95 E N -1.009 119.189 120.200 -0.004 0.000 2.153 95 E HA -0.203 4.148 4.350 0.000 0.000 0.194 95 E C 1.766 178.362 176.600 -0.007 0.000 0.988 95 E CA 1.572 57.970 56.400 -0.004 0.000 0.811 95 E CB -0.256 29.443 29.700 -0.002 0.000 0.746 95 E HN 0.679 nan 8.360 nan 0.000 0.466 96 c N -0.043 118.551 118.600 -0.009 0.000 2.512 96 c HA 0.315 4.885 4.570 0.000 0.000 0.276 96 c C 2.722 176.802 174.090 -0.016 0.000 1.368 96 c CA 0.250 56.570 56.329 -0.014 0.000 1.755 96 c CB -0.469 42.032 42.510 -0.014 0.000 2.008 96 c HN 0.581 nan 8.230 nan 0.000 0.511 97 A N 1.092 123.904 122.820 -0.013 0.000 1.908 97 A HA 0.029 4.349 4.320 0.000 0.000 0.218 97 A C 2.068 179.643 177.584 -0.016 0.000 1.181 97 A CA 1.971 53.999 52.037 -0.014 0.000 0.627 97 A CB -0.737 18.257 19.000 -0.010 0.000 0.818 97 A HN 0.604 nan 8.150 nan 0.000 0.445 98 A N -1.399 121.414 122.820 -0.012 0.000 2.346 98 A HA 0.427 4.747 4.320 0.000 0.000 0.242 98 A C 1.393 178.968 177.584 -0.014 0.000 1.323 98 A CA 0.584 52.615 52.037 -0.009 0.000 0.940 98 A CB -0.497 18.502 19.000 -0.003 0.000 0.943 98 A HN 0.571 nan 8.150 nan 0.000 0.501 99 L N -1.413 119.795 121.223 -0.026 0.000 2.609 99 L HA 0.278 4.619 4.340 0.000 0.000 0.230 99 L C 0.347 177.174 176.870 -0.073 0.000 1.087 99 L CA 0.705 55.521 54.840 -0.039 0.000 0.874 99 L CB 0.042 42.080 42.059 -0.035 0.000 1.114 99 L HN 0.268 nan 8.230 nan 0.000 0.488 100 N N 0.605 119.265 118.700 -0.066 0.000 2.410 100 N HA 0.056 4.796 4.740 0.000 0.000 0.231 100 N C -0.050 175.405 175.510 -0.091 0.000 1.172 100 N CA 0.687 53.682 53.050 -0.092 0.000 0.849 100 N CB -0.066 38.385 38.487 -0.060 0.000 1.116 100 N HN 0.546 nan 8.380 nan 0.000 0.485 101 D N -2.079 118.274 120.400 -0.078 0.000 2.401 101 D HA -0.015 4.625 4.640 0.000 0.000 0.269 101 D C 0.191 176.515 176.300 0.041 0.000 1.117 101 D CA 0.118 54.122 54.000 0.008 0.000 0.829 101 D CB -0.112 40.705 40.800 0.029 0.000 1.350 101 D HN 0.019 nan 8.370 nan 0.000 0.529 102 Q N -0.007 119.752 119.800 -0.068 0.000 2.256 102 Q HA 0.461 4.801 4.340 0.000 0.000 0.254 102 Q C -1.151 174.774 176.000 -0.124 0.000 0.916 102 Q CA -0.372 55.431 55.803 -0.001 0.000 0.932 102 Q CB 1.406 30.138 28.738 -0.010 0.000 1.207 102 Q HN 0.163 nan 8.270 nan 0.000 0.426 103 Y N -0.645 119.670 120.300 0.024 0.000 2.602 103 Y HA 0.504 5.055 4.550 0.000 0.000 0.342 103 Y C 0.763 176.677 175.900 0.024 0.000 1.029 103 Y CA -0.958 57.163 58.100 0.035 0.000 1.080 103 Y CB 1.339 39.813 38.460 0.024 0.000 1.284 103 Y HN 0.714 nan 8.280 nan 0.000 0.485 104 G N -0.250 108.654 108.800 0.173 0.000 2.594 104 G HA2 0.335 4.295 3.960 0.000 0.000 0.243 104 G HA3 0.335 4.295 3.960 0.000 0.000 0.243 104 G C 0.926 175.894 174.900 0.114 0.000 1.229 104 G CA -0.061 45.093 45.100 0.090 0.000 0.843 104 G HN 0.951 nan 8.290 nan 0.000 0.578 105 G N -0.980 107.865 108.800 0.075 0.000 2.920 105 G HA2 0.500 4.460 3.960 0.000 0.000 0.208 105 G HA3 0.500 4.460 3.960 0.000 0.000 0.208 105 G C 0.917 175.860 174.900 0.070 0.000 1.159 105 G CA 0.863 46.002 45.100 0.064 0.000 0.784 105 G HN 1.923 nan 8.290 nan 0.000 0.535 106 G N -1.841 107.017 108.800 0.097 0.000 2.617 106 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 106 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 106 G C -0.719 174.256 174.900 0.126 0.000 1.214 106 G CA -0.430 44.744 45.100 0.124 0.000 0.796 106 G HN 0.611 nan 8.290 nan 0.000 0.654 107 T N 0.688 115.345 114.554 0.172 0.000 2.937 107 T HA 0.540 4.890 4.350 0.000 0.000 0.297 107 T C 0.142 174.947 174.700 0.176 0.000 0.991 107 T CA -0.481 61.706 62.100 0.145 0.000 0.990 107 T CB 1.846 70.792 68.868 0.130 0.000 0.991 107 T HN 1.033 nan 8.240 nan 0.000 0.440 108 V N 4.179 124.166 119.914 0.121 0.000 2.432 108 V HA 0.348 4.468 4.120 0.000 0.000 0.271 108 V C 0.134 176.294 176.094 0.109 0.000 1.046 108 V CA -0.457 61.917 62.300 0.124 0.000 0.945 108 V CB 1.062 32.933 31.823 0.080 0.000 0.992 108 V HN 0.672 nan 8.190 nan 0.000 0.471 109 V N 4.493 124.501 119.914 0.155 0.000 2.459 109 V HA 0.490 4.610 4.120 0.000 0.000 0.295 109 V C 0.200 176.354 176.094 0.100 0.000 1.029 109 V CA -0.273 62.089 62.300 0.103 0.000 0.874 109 V CB 2.186 34.060 31.823 0.085 0.000 0.985 109 V HN 0.933 nan 8.190 nan 0.000 0.438 110 T N 4.411 118.997 114.554 0.054 0.000 2.815 110 T HA 0.541 4.891 4.350 0.000 0.000 0.289 110 T C -0.525 174.193 174.700 0.030 0.000 1.000 110 T CA -0.354 61.774 62.100 0.046 0.000 0.958 110 T CB 1.443 70.330 68.868 0.032 0.000 0.944 110 T HN 0.328 nan 8.240 nan 0.000 0.442 111 V N 4.849 124.784 119.914 0.035 0.000 2.384 111 V HA 0.418 4.538 4.120 0.000 0.000 0.287 111 V C -0.112 175.993 176.094 0.018 0.000 1.020 111 V CA -1.149 61.162 62.300 0.019 0.000 0.850 111 V CB 1.399 33.234 31.823 0.020 0.000 0.987 111 V HN 0.745 nan 8.190 nan 0.000 0.436 112 N N 2.975 121.681 118.700 0.009 0.000 2.518 112 N HA 0.495 5.235 4.740 0.000 0.000 0.283 112 N C 0.285 175.798 175.510 0.005 0.000 1.119 112 N CA -0.249 52.806 53.050 0.008 0.000 0.983 112 N CB 1.739 40.229 38.487 0.005 0.000 1.139 112 N HN 0.858 nan 8.380 nan 0.000 0.465 113 A N 0.919 123.743 122.820 0.007 0.000 2.567 113 A HA 0.445 4.765 4.320 0.000 0.000 0.240 113 A C 0.308 177.892 177.584 0.001 0.000 1.053 113 A CA 0.269 52.308 52.037 0.005 0.000 0.755 113 A CB -0.337 18.666 19.000 0.005 0.000 0.978 113 A HN 0.766 nan 8.150 nan 0.000 0.507 114 A N 0.000 122.819 122.820 -0.001 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 114 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486