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 2w9s_1_E DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.671 174.700 -0.048 0.000 1.109 1 T CA 0.000 61.987 62.100 -0.188 0.000 1.349 1 T CB 0.000 68.539 68.868 -0.549 0.000 0.612 2 L N 2.534 123.759 121.223 0.004 0.000 2.319 2 L HA 0.834 5.178 4.340 0.006 0.000 0.281 2 L C -0.767 176.145 176.870 0.071 0.000 1.005 2 L CA 0.102 54.969 54.840 0.044 0.000 0.828 2 L CB 1.377 43.471 42.059 0.058 0.000 1.227 2 L HN 0.708 nan 8.230 nan 0.000 0.415 3 S N 5.318 121.032 115.700 0.023 0.000 2.513 3 S HA 0.627 5.100 4.470 0.006 0.000 0.299 3 S C -0.205 174.510 174.600 0.192 0.000 1.087 3 S CA -0.548 57.713 58.200 0.103 0.000 1.012 3 S CB 1.480 64.688 63.200 0.014 0.000 1.044 3 S HN 0.546 nan 8.310 nan 0.000 0.485 4 I N 2.728 123.448 120.570 0.251 0.000 2.529 4 I HA 0.311 4.485 4.170 0.006 0.000 0.284 4 I C -0.216 176.135 176.117 0.391 0.000 1.082 4 I CA 0.032 61.530 61.300 0.330 0.000 1.406 4 I CB 0.550 38.706 38.000 0.260 0.000 1.405 4 I HN 0.518 nan 8.210 nan 0.000 0.548 5 I N 7.285 128.126 120.570 0.451 0.000 2.466 5 I HA 0.606 4.779 4.170 0.006 0.000 0.289 5 I C -1.466 174.768 176.117 0.196 0.000 1.026 5 I CA -0.466 61.048 61.300 0.357 0.000 1.078 5 I CB 1.639 39.872 38.000 0.388 0.000 1.249 5 I HN 0.335 nan 8.210 nan 0.000 0.429 6 V N 6.665 126.576 119.914 -0.005 0.000 3.012 6 V HA 0.847 4.970 4.120 0.006 0.000 0.307 6 V C -1.114 174.896 176.094 -0.141 0.000 1.166 6 V CA -0.267 61.933 62.300 -0.166 0.000 0.974 6 V CB 2.171 33.571 31.823 -0.705 0.000 1.040 6 V HN 0.838 nan 8.190 nan 0.000 0.428 7 A N 4.136 126.934 122.820 -0.037 0.000 2.304 7 A HA 0.923 5.246 4.320 0.006 0.000 0.314 7 A C -0.899 176.761 177.584 0.127 0.000 1.187 7 A CA -0.189 51.852 52.037 0.007 0.000 0.810 7 A CB 0.504 19.640 19.000 0.228 0.000 1.183 7 A HN 1.645 nan 8.150 nan 0.000 0.487 8 H N 0.244 119.261 119.070 -0.089 0.000 2.928 8 H HA 0.745 5.305 4.556 0.006 0.000 0.371 8 H C -0.564 174.642 175.328 -0.203 0.000 1.186 8 H CA -0.619 55.428 56.048 -0.001 0.000 1.134 8 H CB 1.030 30.795 29.762 0.004 0.000 1.824 8 H HN 0.499 nan 8.280 nan 0.000 0.554 9 D N 0.362 120.852 120.400 0.149 0.000 2.469 9 D HA 0.123 4.766 4.640 0.006 0.000 0.278 9 D C 0.691 177.116 176.300 0.208 0.000 1.231 9 D CA -0.678 53.336 54.000 0.023 0.000 1.075 9 D CB 0.674 41.580 40.800 0.177 0.000 1.121 9 D HN 0.449 nan 8.370 nan 0.000 0.571 10 K N -1.110 119.350 120.400 0.100 0.000 2.283 10 K HA -0.058 4.266 4.320 0.006 0.000 0.202 10 K C 0.883 177.547 176.600 0.107 0.000 1.048 10 K CA 0.845 57.184 56.287 0.086 0.000 0.948 10 K CB -0.082 32.426 32.500 0.013 0.000 0.742 10 K HN 0.514 nan 8.250 nan 0.000 0.458 11 Q N 0.181 120.070 119.800 0.148 0.000 2.241 11 Q HA 0.208 4.551 4.340 0.006 0.000 0.296 11 Q C -0.631 175.512 176.000 0.238 0.000 0.889 11 Q CA -0.181 55.711 55.803 0.148 0.000 1.089 11 Q CB 0.590 29.415 28.738 0.145 0.000 1.195 11 Q HN 0.097 nan 8.270 nan 0.000 0.451 12 R N -1.419 119.193 120.500 0.186 0.000 4.000 12 R HA -0.172 4.172 4.340 0.006 0.000 0.348 12 R C -0.326 176.182 176.300 0.346 0.000 1.204 12 R CA 0.409 56.563 56.100 0.091 0.000 0.987 12 R CB -2.136 28.161 30.300 -0.006 0.000 1.446 12 R HN 0.109 nan 8.270 nan 0.000 0.555 13 V N 2.429 122.590 119.914 0.412 0.000 2.557 13 V HA -0.095 4.029 4.120 0.006 0.000 0.301 13 V C 1.857 178.134 176.094 0.305 0.000 1.026 13 V CA 1.512 63.952 62.300 0.233 0.000 1.137 13 V CB 0.401 32.420 31.823 0.326 0.000 0.917 13 V HN 0.319 nan 8.190 nan 0.000 0.484 14 I N 1.960 122.600 120.570 0.117 0.000 4.139 14 I HA 0.667 4.841 4.170 0.006 0.000 0.335 14 I C 0.771 176.875 176.117 -0.021 0.000 1.327 14 I CA 0.269 61.675 61.300 0.177 0.000 1.112 14 I CB 0.487 38.629 38.000 0.236 0.000 1.058 14 I HN 0.636 nan 8.210 nan 0.000 0.396 15 G N 0.522 109.242 108.800 -0.134 0.000 2.466 15 G HA2 0.408 4.371 3.960 0.006 0.000 0.291 15 G HA3 0.408 4.371 3.960 0.006 0.000 0.291 15 G C -2.541 172.289 174.900 -0.116 0.000 1.460 15 G CA -0.529 44.460 45.100 -0.185 0.000 0.791 15 G HN 0.064 nan 8.290 nan 0.000 0.505 16 Y N 0.722 120.892 120.300 -0.217 0.000 2.329 16 Y HA 0.492 5.047 4.550 0.008 0.000 0.328 16 Y C 0.593 176.421 175.900 -0.119 0.000 0.992 16 Y CA -0.314 57.699 58.100 -0.144 0.000 1.151 16 Y CB 1.501 39.897 38.460 -0.107 0.000 1.150 16 Y HN 0.804 nan 8.280 nan 0.000 0.450 17 Q N 5.945 125.401 119.800 -0.573 0.000 2.431 17 Q HA -0.364 3.980 4.340 0.006 0.000 0.344 17 Q C -0.203 175.684 176.000 -0.189 0.000 1.384 17 Q CA 0.975 56.555 55.803 -0.371 0.000 0.984 17 Q CB -1.158 27.343 28.738 -0.395 0.000 1.204 17 Q HN 0.947 nan 8.270 nan 0.000 0.392 18 N N -0.955 117.646 118.700 -0.164 0.000 2.710 18 N HA -0.251 4.492 4.740 0.006 0.000 0.249 18 N C -0.185 175.248 175.510 -0.128 0.000 1.059 18 N CA 1.570 54.545 53.050 -0.125 0.000 0.720 18 N CB -0.565 37.865 38.487 -0.094 0.000 0.983 18 N HN 0.720 nan 8.380 nan 0.000 0.544 19 Q N -0.038 119.677 119.800 -0.143 0.000 2.413 19 Q HA 0.595 4.939 4.340 0.006 0.000 0.276 19 Q C -0.850 174.977 176.000 -0.288 0.000 1.099 19 Q CA -0.768 54.932 55.803 -0.172 0.000 0.814 19 Q CB 1.625 30.293 28.738 -0.115 0.000 1.379 19 Q HN 0.256 nan 8.270 nan 0.000 0.436 20 L N 4.139 125.105 121.223 -0.428 0.000 2.276 20 L HA 0.281 4.625 4.340 0.006 0.000 0.286 20 L C -1.751 174.604 176.870 -0.860 0.000 1.061 20 L CA -1.695 52.634 54.840 -0.851 0.000 0.807 20 L CB 1.035 42.481 42.059 -1.021 0.000 1.177 20 L HN 0.624 nan 8.230 nan 0.000 0.429 21 P HA -0.111 nan 4.420 nan 0.000 0.218 21 P C -0.616 176.263 177.300 -0.701 0.000 1.149 21 P CA 0.825 63.470 63.100 -0.758 0.000 0.817 21 P CB 0.094 31.315 31.700 -0.798 0.000 0.785 22 W N -1.088 119.887 121.300 -0.542 0.000 2.436 22 W HA 0.578 5.241 4.660 0.006 0.000 0.347 22 W C -0.304 176.143 176.519 -0.119 0.000 1.136 22 W CA -1.058 56.094 57.345 -0.322 0.000 1.286 22 W CB -0.147 29.155 29.460 -0.263 0.000 1.253 22 W HN -0.127 nan 8.180 nan 0.000 0.617 23 H N 2.494 121.599 119.070 0.058 0.000 2.587 23 H HA 0.534 5.093 4.556 0.005 0.000 0.325 23 H C -1.704 173.674 175.328 0.084 0.000 1.012 23 H CA -1.052 55.009 56.048 0.022 0.000 1.213 23 H CB 1.142 30.891 29.762 -0.022 0.000 1.431 23 H HN 0.523 nan 8.280 nan 0.000 0.492 24 L N 8.878 129.881 121.223 -0.365 0.000 2.492 24 L HA 0.382 4.726 4.340 0.006 0.000 0.258 24 L C -2.181 174.499 176.870 -0.317 0.000 1.028 24 L CA -2.037 52.627 54.840 -0.293 0.000 0.900 24 L CB 1.814 43.758 42.059 -0.191 0.000 1.191 24 L HN 0.540 nan 8.230 nan 0.000 0.459 25 P HA -0.121 nan 4.420 nan 0.000 0.217 25 P C 0.951 178.219 177.300 -0.053 0.000 1.151 25 P CA 1.212 64.208 63.100 -0.173 0.000 0.849 25 P CB 0.325 31.970 31.700 -0.092 0.000 0.787 26 N N -0.647 118.037 118.700 -0.026 0.000 2.149 26 N HA -0.179 4.564 4.740 0.006 0.000 0.188 26 N C 1.513 177.141 175.510 0.197 0.000 1.019 26 N CA 1.492 54.611 53.050 0.114 0.000 0.857 26 N CB -1.007 37.636 38.487 0.261 0.000 0.997 26 N HN 0.223 nan 8.380 nan 0.000 0.426 27 D N 0.170 120.651 120.400 0.135 0.000 2.149 27 D HA -0.008 4.635 4.640 0.006 0.000 0.201 27 D C 1.999 178.404 176.300 0.174 0.000 0.972 27 D CA 0.592 54.737 54.000 0.241 0.000 0.835 27 D CB 0.012 40.886 40.800 0.125 0.000 0.966 27 D HN 0.167 nan 8.370 nan 0.000 0.476 28 L N 0.078 121.345 121.223 0.073 0.000 2.093 28 L HA -0.097 4.246 4.340 0.006 0.000 0.208 28 L C 2.589 179.477 176.870 0.029 0.000 1.085 28 L CA 1.052 55.922 54.840 0.050 0.000 0.755 28 L CB -0.550 41.519 42.059 0.017 0.000 0.904 28 L HN 0.041 nan 8.230 nan 0.000 0.435 29 K N -0.308 120.106 120.400 0.023 0.000 2.097 29 K HA -0.262 4.061 4.320 0.006 0.000 0.206 29 K C 2.212 178.792 176.600 -0.033 0.000 1.049 29 K CA 1.509 57.790 56.287 -0.010 0.000 0.933 29 K CB -0.087 32.409 32.500 -0.005 0.000 0.717 29 K HN 0.279 nan 8.250 nan 0.000 0.442 30 H N 0.688 119.681 119.070 -0.128 0.000 2.321 30 H HA -0.065 4.495 4.556 0.005 0.000 0.300 30 H C 1.796 177.007 175.328 -0.194 0.000 1.087 30 H CA 2.246 58.156 56.048 -0.229 0.000 1.319 30 H CB -0.147 29.451 29.762 -0.275 0.000 1.379 30 H HN 0.172 nan 8.280 nan 0.000 0.501 31 I N 0.352 120.849 120.570 -0.121 0.000 2.151 31 I HA -0.311 3.863 4.170 0.006 0.000 0.243 31 I C 2.667 178.618 176.117 -0.276 0.000 1.080 31 I CA 1.795 62.982 61.300 -0.188 0.000 1.339 31 I CB -0.362 37.658 38.000 0.033 0.000 1.039 31 I HN 0.295 nan 8.210 nan 0.000 0.409 32 K N 0.719 121.011 120.400 -0.180 0.000 2.032 32 K HA -0.251 4.073 4.320 0.006 0.000 0.209 32 K C 2.187 178.652 176.600 -0.226 0.000 1.048 32 K CA 1.683 57.864 56.287 -0.177 0.000 0.927 32 K CB -0.048 32.387 32.500 -0.108 0.000 0.712 32 K HN 0.352 nan 8.250 nan 0.000 0.441 33 Q N 0.114 119.771 119.800 -0.238 0.000 2.119 33 Q HA -0.089 4.255 4.340 0.006 0.000 0.201 33 Q C 2.131 177.943 176.000 -0.314 0.000 0.972 33 Q CA 1.201 56.864 55.803 -0.233 0.000 0.847 33 Q CB 0.100 28.718 28.738 -0.199 0.000 0.903 33 Q HN 0.326 nan 8.270 nan 0.000 0.433 34 L N -0.441 120.489 121.223 -0.488 0.000 2.162 34 L HA -0.059 4.284 4.340 0.006 0.000 0.205 34 L C 2.389 178.819 176.870 -0.734 0.000 1.086 34 L CA 1.441 55.906 54.840 -0.626 0.000 0.778 34 L CB -0.071 41.420 42.059 -0.948 0.000 0.928 34 L HN 0.340 nan 8.230 nan 0.000 0.446 35 T N -5.614 108.470 114.554 -0.784 0.000 3.014 35 T HA 0.052 4.406 4.350 0.006 0.000 0.250 35 T C 0.929 175.401 174.700 -0.380 0.000 1.060 35 T CA -0.132 61.487 62.100 -0.802 0.000 1.040 35 T CB -0.315 68.034 68.868 -0.866 0.000 0.971 35 T HN -0.024 nan 8.240 nan 0.000 0.497 36 T N 2.414 116.796 114.554 -0.286 0.000 2.866 36 T HA 0.392 4.746 4.350 0.006 0.000 0.293 36 T C 1.520 176.148 174.700 -0.120 0.000 1.005 36 T CA 1.175 63.171 62.100 -0.174 0.000 1.162 36 T CB -0.057 68.728 68.868 -0.138 0.000 0.968 36 T HN 0.843 nan 8.240 nan 0.000 0.530 37 G N 3.483 112.233 108.800 -0.083 0.000 2.179 37 G HA2 -0.274 3.689 3.960 0.006 0.000 0.260 37 G HA3 -0.274 3.689 3.960 0.006 0.000 0.260 37 G C 0.256 175.149 174.900 -0.012 0.000 0.977 37 G CA 0.449 45.526 45.100 -0.039 0.000 0.641 37 G HN 0.715 nan 8.290 nan 0.000 0.533 38 N N -1.101 117.582 118.700 -0.027 0.000 3.040 38 N HA 0.689 5.432 4.740 0.006 0.000 0.339 38 N C -0.560 174.967 175.510 0.029 0.000 1.387 38 N CA -0.248 52.829 53.050 0.046 0.000 0.745 38 N CB 0.787 39.359 38.487 0.142 0.000 1.237 38 N HN 0.054 nan 8.380 nan 0.000 0.565 39 T N 0.957 115.568 114.554 0.094 0.000 2.812 39 T HA 0.456 4.810 4.350 0.006 0.000 0.282 39 T C -0.862 173.884 174.700 0.077 0.000 0.990 39 T CA -0.533 61.600 62.100 0.055 0.000 0.960 39 T CB 0.558 69.464 68.868 0.064 0.000 0.948 39 T HN 0.156 nan 8.240 nan 0.000 0.438 40 L N 3.092 124.293 121.223 -0.035 0.000 2.309 40 L HA 0.693 5.037 4.340 0.006 0.000 0.282 40 L C -0.511 176.350 176.870 -0.015 0.000 1.036 40 L CA -1.085 53.716 54.840 -0.065 0.000 0.806 40 L CB 1.535 43.382 42.059 -0.353 0.000 1.220 40 L HN 0.308 nan 8.230 nan 0.000 0.429 41 V N 4.708 124.660 119.914 0.063 0.000 2.409 41 V HA 0.536 4.659 4.120 0.006 0.000 0.291 41 V C 0.007 176.151 176.094 0.083 0.000 1.020 41 V CA -0.457 61.870 62.300 0.046 0.000 0.848 41 V CB 1.552 33.407 31.823 0.053 0.000 0.990 41 V HN 0.820 nan 8.190 nan 0.000 0.430 42 M N 3.702 123.329 119.600 0.045 0.000 2.550 42 M HA 0.957 5.440 4.480 0.006 0.000 0.292 42 M C -0.393 175.897 176.300 -0.016 0.000 1.221 42 M CA -0.690 54.658 55.300 0.080 0.000 0.873 42 M CB 2.210 34.952 32.600 0.235 0.000 1.727 42 M HN 0.535 nan 8.290 nan 0.000 0.459 43 A N 1.969 124.764 122.820 -0.041 0.000 2.406 43 A HA 0.295 4.618 4.320 0.006 0.000 0.243 43 A C 1.053 178.598 177.584 -0.065 0.000 1.082 43 A CA -0.192 51.798 52.037 -0.077 0.000 0.786 43 A CB 0.332 19.283 19.000 -0.081 0.000 1.029 43 A HN 1.109 nan 8.150 nan 0.000 0.495 44 R N 0.474 120.893 120.500 -0.136 0.000 2.091 44 R HA -0.163 4.180 4.340 0.006 0.000 0.238 44 R C 1.639 177.956 176.300 0.028 0.000 1.136 44 R CA 2.156 58.162 56.100 -0.156 0.000 0.959 44 R CB -0.234 29.921 30.300 -0.241 0.000 0.856 44 R HN 0.816 nan 8.270 nan 0.000 0.437 45 K N -0.761 119.642 120.400 0.004 0.000 2.097 45 K HA -0.056 4.267 4.320 0.006 0.000 0.205 45 K C 2.049 178.663 176.600 0.023 0.000 1.050 45 K CA 1.811 58.108 56.287 0.016 0.000 0.938 45 K CB -0.019 32.472 32.500 -0.014 0.000 0.718 45 K HN 0.204 nan 8.250 nan 0.000 0.442 46 T N 1.190 115.760 114.554 0.027 0.000 2.652 46 T HA -0.189 4.164 4.350 0.006 0.000 0.267 46 T C 1.442 176.207 174.700 0.108 0.000 1.039 46 T CA 1.441 63.571 62.100 0.049 0.000 1.153 46 T CB -0.427 68.477 68.868 0.061 0.000 0.863 46 T HN 0.187 nan 8.240 nan 0.000 0.428 47 F N 1.998 121.954 119.950 0.010 0.000 2.087 47 F HA -0.192 4.339 4.527 0.006 0.000 0.299 47 F C 2.271 178.086 175.800 0.025 0.000 1.100 47 F CA 1.718 59.727 58.000 0.016 0.000 1.226 47 F CB -0.291 38.706 39.000 -0.004 0.000 0.983 47 F HN 0.249 nan 8.300 nan 0.000 0.479 48 E N -0.863 119.368 120.200 0.052 0.000 2.208 48 E HA -0.128 4.226 4.350 0.006 0.000 0.193 48 E C 2.332 178.869 176.600 -0.105 0.000 0.988 48 E CA 0.960 57.340 56.400 -0.034 0.000 0.828 48 E CB -0.155 29.601 29.700 0.093 0.000 0.763 48 E HN 0.330 nan 8.360 nan 0.000 0.478 49 S N 0.975 116.630 115.700 -0.076 0.000 2.359 49 S HA -0.162 4.311 4.470 0.006 0.000 0.224 49 S C 2.011 176.542 174.600 -0.115 0.000 1.035 49 S CA 0.996 59.145 58.200 -0.085 0.000 1.018 49 S CB -0.145 63.013 63.200 -0.070 0.000 0.876 49 S HN 0.216 nan 8.310 nan 0.000 0.448 50 I N 0.331 120.817 120.570 -0.141 0.000 2.286 50 I HA -0.006 4.168 4.170 0.006 0.000 0.245 50 I C 2.031 178.016 176.117 -0.220 0.000 1.104 50 I CA 0.972 62.183 61.300 -0.150 0.000 1.397 50 I CB -0.485 37.442 38.000 -0.121 0.000 1.072 50 I HN 0.516 nan 8.210 nan 0.000 0.417 51 G N 1.507 110.083 108.800 -0.372 0.000 2.157 51 G HA2 -0.211 3.752 3.960 0.006 0.000 0.239 51 G HA3 -0.211 3.752 3.960 0.006 0.000 0.239 51 G C 0.179 174.848 174.900 -0.385 0.000 0.982 51 G CA 0.351 45.248 45.100 -0.337 0.000 0.650 51 G HN 0.470 nan 8.290 nan 0.000 0.527 52 K N -1.405 118.657 120.400 -0.562 0.000 2.736 52 K HA 0.488 4.811 4.320 0.006 0.000 0.290 52 K C -3.633 172.800 176.600 -0.280 0.000 1.033 52 K CA -1.410 54.664 56.287 -0.356 0.000 0.852 52 K CB 0.744 33.179 32.500 -0.109 0.000 1.494 52 K HN -0.010 nan 8.250 nan 0.000 0.378 53 P HA 0.277 nan 4.420 nan 0.000 0.274 53 P C -0.360 176.930 177.300 -0.017 0.000 1.231 53 P CA -0.512 62.638 63.100 0.084 0.000 0.790 53 P CB 0.416 32.162 31.700 0.077 0.000 0.951 54 L N 3.657 124.847 121.223 -0.056 0.000 2.331 54 L HA 0.311 4.654 4.340 0.006 0.000 0.278 54 L C -1.992 174.832 176.870 -0.076 0.000 1.106 54 L CA -1.967 52.819 54.840 -0.089 0.000 0.824 54 L CB 0.227 42.184 42.059 -0.170 0.000 1.142 54 L HN 0.212 nan 8.230 nan 0.000 0.443 55 P HA 0.099 nan 4.420 nan 0.000 0.272 55 P C -0.348 176.917 177.300 -0.059 0.000 1.230 55 P CA -0.182 62.892 63.100 -0.044 0.000 0.788 55 P CB 0.340 32.020 31.700 -0.034 0.000 0.949 56 N N -0.783 117.891 118.700 -0.044 0.000 2.741 56 N HA -0.184 4.560 4.740 0.006 0.000 0.250 56 N C -0.095 175.377 175.510 -0.063 0.000 1.115 56 N CA 1.152 54.173 53.050 -0.047 0.000 0.724 56 N CB -1.198 37.260 38.487 -0.049 0.000 1.090 56 N HN 0.665 nan 8.380 nan 0.000 0.558 57 R N -1.467 118.993 120.500 -0.068 0.000 2.733 57 R HA 0.474 4.817 4.340 0.006 0.000 0.272 57 R C -0.858 175.407 176.300 -0.059 0.000 1.029 57 R CA -0.972 55.084 56.100 -0.074 0.000 0.888 57 R CB 1.610 31.835 30.300 -0.124 0.000 1.251 57 R HN 0.053 nan 8.270 nan 0.000 0.464 58 R N 1.499 121.971 120.500 -0.046 0.000 2.267 58 R HA 0.212 4.555 4.340 0.006 0.000 0.319 58 R C -0.876 175.389 176.300 -0.058 0.000 1.067 58 R CA -0.147 55.932 56.100 -0.035 0.000 0.936 58 R CB 0.523 30.815 30.300 -0.013 0.000 1.006 58 R HN 0.560 nan 8.270 nan 0.000 0.452 59 N N 3.728 122.393 118.700 -0.059 0.000 2.425 59 N HA 0.194 4.937 4.740 0.006 0.000 0.268 59 N C -1.208 174.254 175.510 -0.079 0.000 0.991 59 N CA -0.394 52.608 53.050 -0.080 0.000 0.931 59 N CB 2.216 40.667 38.487 -0.060 0.000 1.130 59 N HN 0.208 nan 8.380 nan 0.000 0.493 60 V N 2.771 122.638 119.914 -0.078 0.000 2.495 60 V HA 0.371 4.495 4.120 0.006 0.000 0.298 60 V C 0.111 176.133 176.094 -0.120 0.000 1.031 60 V CA -0.755 61.498 62.300 -0.080 0.000 0.871 60 V CB 2.010 33.810 31.823 -0.040 0.000 0.988 60 V HN 0.283 nan 8.190 nan 0.000 0.432 61 V N 5.715 125.515 119.914 -0.189 0.000 2.459 61 V HA 0.494 4.618 4.120 0.006 0.000 0.295 61 V C -0.415 175.524 176.094 -0.259 0.000 1.029 61 V CA -0.651 61.474 62.300 -0.292 0.000 0.874 61 V CB 1.755 33.225 31.823 -0.587 0.000 0.985 61 V HN 0.695 nan 8.190 nan 0.000 0.438 62 L N 4.717 125.810 121.223 -0.216 0.000 2.280 62 L HA 0.862 5.206 4.340 0.006 0.000 0.287 62 L C -0.255 176.493 176.870 -0.203 0.000 1.023 62 L CA 0.771 55.515 54.840 -0.160 0.000 0.819 62 L CB 1.532 43.534 42.059 -0.095 0.000 1.212 62 L HN 0.813 nan 8.230 nan 0.000 0.420 63 T N 2.688 117.127 114.554 -0.191 0.000 2.932 63 T HA 0.382 4.735 4.350 0.006 0.000 0.318 63 T C -0.026 174.622 174.700 -0.088 0.000 1.265 63 T CA -0.593 61.397 62.100 -0.184 0.000 1.036 63 T CB 1.135 69.796 68.868 -0.345 0.000 1.209 63 T HN 0.645 nan 8.240 nan 0.000 0.484 64 N N 2.103 120.772 118.700 -0.051 0.000 2.270 64 N HA 0.095 4.839 4.740 0.006 0.000 0.198 64 N C 0.081 175.599 175.510 0.013 0.000 1.117 64 N CA 0.053 53.095 53.050 -0.014 0.000 0.845 64 N CB 0.514 38.995 38.487 -0.009 0.000 0.980 64 N HN 0.602 nan 8.380 nan 0.000 0.486 65 Q N 0.449 120.264 119.800 0.025 0.000 2.337 65 Q HA 0.368 4.712 4.340 0.006 0.000 0.255 65 Q C 0.657 176.728 176.000 0.119 0.000 0.997 65 Q CA -0.401 55.449 55.803 0.077 0.000 0.925 65 Q CB 0.890 29.695 28.738 0.113 0.000 1.212 65 Q HN 0.188 nan 8.270 nan 0.000 0.436 66 A N 2.619 125.493 122.820 0.090 0.000 2.066 66 A HA -0.118 4.205 4.320 0.006 0.000 0.218 66 A C 1.845 179.494 177.584 0.108 0.000 1.157 66 A CA 1.441 53.529 52.037 0.085 0.000 0.670 66 A CB -0.110 18.921 19.000 0.050 0.000 0.804 66 A HN 0.789 nan 8.150 nan 0.000 0.453 67 S N -1.259 114.516 115.700 0.125 0.000 2.489 67 S HA 0.083 4.557 4.470 0.006 0.000 0.228 67 S C 0.505 175.251 174.600 0.242 0.000 0.995 67 S CA -0.296 57.986 58.200 0.136 0.000 0.934 67 S CB -0.658 62.610 63.200 0.113 0.000 0.771 67 S HN 0.407 nan 8.310 nan 0.000 0.522 68 F N 6.029 126.052 119.950 0.121 0.000 2.578 68 F HA 0.247 4.777 4.527 0.006 0.000 0.381 68 F C 0.597 176.510 175.800 0.188 0.000 1.069 68 F CA -0.142 57.930 58.000 0.120 0.000 1.231 68 F CB 0.324 39.344 39.000 0.034 0.000 1.086 68 F HN 0.371 nan 8.300 nan 0.000 0.564 69 H N 4.287 122.910 119.070 -0.746 0.000 2.980 69 H HA 0.472 5.030 4.556 0.004 0.000 0.367 69 H C -1.672 173.255 175.328 -0.669 0.000 1.206 69 H CA -1.002 54.733 56.048 -0.522 0.000 1.126 69 H CB 1.722 31.346 29.762 -0.229 0.000 1.838 69 H HN 0.751 nan 8.280 nan 0.000 0.552 70 H N 1.064 119.870 119.070 -0.439 0.000 3.151 70 H HA 0.104 4.662 4.556 0.005 0.000 0.333 70 H C -0.431 174.839 175.328 -0.097 0.000 1.093 70 H CA -0.267 55.600 56.048 -0.300 0.000 1.342 70 H CB 1.760 31.345 29.762 -0.294 0.000 1.983 70 H HN 0.759 nan 8.280 nan 0.000 0.503 71 E N 2.300 122.433 120.200 -0.113 0.000 2.204 71 E HA 0.018 4.371 4.350 0.006 0.000 0.194 71 E C 1.737 178.421 176.600 0.140 0.000 0.989 71 E CA 1.249 57.658 56.400 0.014 0.000 0.824 71 E CB 0.199 29.861 29.700 -0.063 0.000 0.756 71 E HN 0.642 nan 8.360 nan 0.000 0.477 72 G N 0.517 109.541 108.800 0.373 0.000 3.284 72 G HA2 0.281 4.244 3.960 0.006 0.000 0.236 72 G HA3 0.281 4.244 3.960 0.006 0.000 0.236 72 G C 0.030 175.006 174.900 0.126 0.000 1.158 72 G CA 0.276 45.518 45.100 0.237 0.000 0.774 72 G HN 0.157 nan 8.290 nan 0.000 0.545 73 V N -3.449 116.523 119.914 0.096 0.000 3.040 73 V HA 0.668 4.791 4.120 0.006 0.000 0.312 73 V C -1.671 174.426 176.094 0.006 0.000 1.115 73 V CA -1.383 60.900 62.300 -0.029 0.000 0.998 73 V CB 2.500 34.193 31.823 -0.218 0.000 1.042 73 V HN -0.112 nan 8.190 nan 0.000 0.433 74 D N 1.758 122.149 120.400 -0.016 0.000 2.177 74 D HA 0.602 5.246 4.640 0.006 0.000 0.247 74 D C -0.400 175.897 176.300 -0.006 0.000 1.063 74 D CA -0.035 53.967 54.000 0.003 0.000 0.867 74 D CB 2.084 42.883 40.800 -0.003 0.000 1.168 74 D HN 0.571 nan 8.370 nan 0.000 0.445 75 V N 3.054 122.984 119.914 0.026 0.000 2.472 75 V HA 0.479 4.603 4.120 0.006 0.000 0.290 75 V C 0.553 176.642 176.094 -0.009 0.000 1.037 75 V CA -0.734 61.572 62.300 0.011 0.000 0.908 75 V CB 1.168 33.051 31.823 0.101 0.000 0.985 75 V HN 0.389 nan 8.190 nan 0.000 0.454 76 I N 1.021 121.567 120.570 -0.040 0.000 2.957 76 I HA 0.680 4.854 4.170 0.006 0.000 0.310 76 I C 0.173 176.267 176.117 -0.038 0.000 1.063 76 I CA -0.695 60.588 61.300 -0.027 0.000 1.033 76 I CB 2.304 40.289 38.000 -0.024 0.000 1.230 76 I HN 0.344 nan 8.210 nan 0.000 0.447 77 N N 1.235 119.922 118.700 -0.022 0.000 2.159 77 N HA 0.127 4.870 4.740 0.006 0.000 0.217 77 N C -0.433 175.065 175.510 -0.019 0.000 1.223 77 N CA 0.217 53.254 53.050 -0.022 0.000 0.896 77 N CB 0.986 39.470 38.487 -0.006 0.000 1.064 77 N HN 0.836 nan 8.380 nan 0.000 0.518 78 S N -1.051 114.640 115.700 -0.015 0.000 2.556 78 S HA 0.432 4.906 4.470 0.006 0.000 0.271 78 S C 0.904 175.501 174.600 -0.006 0.000 1.135 78 S CA -0.711 57.484 58.200 -0.009 0.000 0.858 78 S CB 1.104 64.302 63.200 -0.003 0.000 1.114 78 S HN -0.053 nan 8.310 nan 0.000 0.468 79 L N 0.836 122.058 121.223 -0.002 0.000 2.043 79 L HA -0.154 4.190 4.340 0.006 0.000 0.212 79 L C 2.036 178.912 176.870 0.010 0.000 1.075 79 L CA 1.697 56.540 54.840 0.006 0.000 0.752 79 L CB -0.684 41.382 42.059 0.011 0.000 0.891 79 L HN 0.718 nan 8.230 nan 0.000 0.432 80 D N 0.162 120.567 120.400 0.009 0.000 2.190 80 D HA -0.199 4.445 4.640 0.006 0.000 0.200 80 D C 2.027 178.334 176.300 0.010 0.000 0.992 80 D CA 1.207 55.214 54.000 0.010 0.000 0.854 80 D CB -0.097 40.708 40.800 0.008 0.000 0.936 80 D HN 0.506 nan 8.370 nan 0.000 0.462 81 E N -0.027 120.177 120.200 0.007 0.000 2.338 81 E HA -0.089 4.264 4.350 0.006 0.000 0.197 81 E C 2.187 178.793 176.600 0.010 0.000 1.007 81 E CA 0.113 56.517 56.400 0.007 0.000 0.849 81 E CB 0.068 29.769 29.700 0.002 0.000 0.774 81 E HN 0.366 nan 8.360 nan 0.000 0.506 82 I N 1.958 122.536 120.570 0.014 0.000 2.315 82 I HA -0.289 3.884 4.170 0.006 0.000 0.248 82 I C 2.423 178.555 176.117 0.025 0.000 1.117 82 I CA 1.276 62.589 61.300 0.022 0.000 1.404 82 I CB -0.197 37.821 38.000 0.029 0.000 1.071 82 I HN 0.083 nan 8.210 nan 0.000 0.419 83 K N 0.194 120.608 120.400 0.023 0.000 2.365 83 K HA -0.085 4.239 4.320 0.006 0.000 0.199 83 K C 1.366 177.977 176.600 0.018 0.000 1.045 83 K CA 0.903 57.204 56.287 0.022 0.000 0.962 83 K CB -0.123 32.389 32.500 0.020 0.000 0.759 83 K HN 0.207 nan 8.250 nan 0.000 0.469 84 E N 1.331 121.540 120.200 0.016 0.000 2.358 84 E HA 0.056 4.410 4.350 0.006 0.000 0.195 84 E C 0.587 177.197 176.600 0.016 0.000 1.010 84 E CA 0.277 56.686 56.400 0.014 0.000 0.856 84 E CB -0.109 29.598 29.700 0.011 0.000 0.795 84 E HN 0.366 nan 8.360 nan 0.000 0.504 85 L N 2.136 123.371 121.223 0.020 0.000 2.453 85 L HA 0.031 4.374 4.340 0.006 0.000 0.272 85 L C 0.953 177.839 176.870 0.027 0.000 1.182 85 L CA -0.248 54.606 54.840 0.023 0.000 0.858 85 L CB 0.463 42.539 42.059 0.028 0.000 1.120 85 L HN -0.052 nan 8.230 nan 0.000 0.474 86 S N 1.905 117.621 115.700 0.027 0.000 2.672 86 S HA 0.862 5.335 4.470 0.006 0.000 0.276 86 S C 0.291 174.917 174.600 0.044 0.000 1.207 86 S CA 0.030 58.248 58.200 0.029 0.000 1.002 86 S CB 1.795 65.010 63.200 0.024 0.000 0.998 86 S HN 1.178 nan 8.310 nan 0.000 0.542 87 G N 0.733 109.561 108.800 0.046 0.000 2.660 87 G HA2 -0.128 3.835 3.960 0.006 0.000 0.215 87 G HA3 -0.128 3.835 3.960 0.006 0.000 0.215 87 G C -0.663 174.301 174.900 0.108 0.000 1.345 87 G CA -0.156 44.988 45.100 0.073 0.000 0.877 87 G HN 1.290 nan 8.290 nan 0.000 0.549 88 H N 0.123 119.203 119.070 0.017 0.000 2.944 88 H HA 0.516 5.075 4.556 0.005 0.000 0.278 88 H C 0.297 175.610 175.328 -0.026 0.000 1.083 88 H CA 0.286 56.316 56.048 -0.030 0.000 1.479 88 H CB 0.234 30.009 29.762 0.021 0.000 1.486 88 H HN 0.517 nan 8.280 nan 0.000 0.493 89 V N 7.641 127.639 119.914 0.141 0.000 2.435 89 V HA 0.244 4.368 4.120 0.006 0.000 0.290 89 V C -0.208 175.829 176.094 -0.096 0.000 1.030 89 V CA -0.570 61.767 62.300 0.063 0.000 0.881 89 V CB 0.916 32.781 31.823 0.069 0.000 0.983 89 V HN 0.544 nan 8.190 nan 0.000 0.445 90 F N 4.419 124.387 119.950 0.030 0.000 2.444 90 F HA 0.537 5.067 4.527 0.005 0.000 0.342 90 F C 0.190 176.078 175.800 0.146 0.000 1.121 90 F CA -0.829 57.216 58.000 0.074 0.000 0.997 90 F CB 1.515 40.510 39.000 -0.009 0.000 1.130 90 F HN 0.208 nan 8.300 nan 0.000 0.454 91 I N 4.551 125.330 120.570 0.348 0.000 2.363 91 I HA -0.018 4.155 4.170 0.006 0.000 0.292 91 I C 0.309 176.690 176.117 0.441 0.000 1.075 91 I CA 0.190 61.678 61.300 0.314 0.000 1.333 91 I CB 0.028 38.206 38.000 0.296 0.000 1.415 91 I HN 0.657 nan 8.210 nan 0.000 0.502 92 F N 5.030 125.053 119.950 0.120 0.000 2.678 92 F HA 0.495 5.025 4.527 0.004 0.000 0.305 92 F C 0.997 176.794 175.800 -0.005 0.000 1.090 92 F CA 0.212 58.285 58.000 0.122 0.000 1.272 92 F CB 0.448 39.488 39.000 0.067 0.000 1.060 92 F HN 0.627 nan 8.300 nan 0.000 0.576 93 G N -0.215 108.375 108.800 -0.350 0.000 2.381 93 G HA2 0.279 4.243 3.960 0.006 0.000 0.672 93 G HA3 0.279 4.243 3.960 0.006 0.000 0.672 93 G C -0.043 174.638 174.900 -0.366 0.000 1.324 93 G CA -0.640 44.045 45.100 -0.691 0.000 0.975 93 G HN 0.522 nan 8.290 nan 0.000 0.593 94 G N -1.354 107.274 108.800 -0.287 0.000 3.022 94 G HA2 0.491 4.455 3.960 0.006 0.000 0.157 94 G HA3 0.491 4.455 3.960 0.006 0.000 0.157 94 G C 1.115 175.879 174.900 -0.226 0.000 1.468 94 G CA 1.103 46.044 45.100 -0.264 0.000 1.058 94 G HN 0.970 nan 8.290 nan 0.000 0.581 95 Q N -1.003 118.818 119.800 0.036 0.000 2.050 95 Q HA -0.116 4.227 4.340 0.006 0.000 0.202 95 Q C 2.534 178.587 176.000 0.088 0.000 0.980 95 Q CA 2.288 58.191 55.803 0.166 0.000 0.840 95 Q CB -0.464 28.364 28.738 0.151 0.000 0.898 95 Q HN 0.508 nan 8.270 nan 0.000 0.424 96 T N 1.532 116.099 114.554 0.023 0.000 2.746 96 T HA -0.143 4.210 4.350 0.006 0.000 0.267 96 T C 1.695 176.395 174.700 -0.001 0.000 1.039 96 T CA 1.051 63.159 62.100 0.014 0.000 1.142 96 T CB -0.262 68.606 68.868 0.000 0.000 0.866 96 T HN 0.189 nan 8.240 nan 0.000 0.444 97 L N 0.363 121.552 121.223 -0.056 0.000 2.046 97 L HA -0.022 4.321 4.340 0.006 0.000 0.208 97 L C 2.029 178.906 176.870 0.012 0.000 1.077 97 L CA 1.603 56.403 54.840 -0.067 0.000 0.747 97 L CB -0.915 41.054 42.059 -0.149 0.000 0.896 97 L HN 0.391 nan 8.230 nan 0.000 0.432 98 Y N -0.122 120.204 120.300 0.043 0.000 2.200 98 Y HA -0.228 4.327 4.550 0.008 0.000 0.290 98 Y C 2.482 178.328 175.900 -0.090 0.000 1.137 98 Y CA 1.154 59.257 58.100 0.004 0.000 1.163 98 Y CB -0.122 38.339 38.460 0.002 0.000 0.988 98 Y HN 0.311 nan 8.280 nan 0.000 0.518 99 E N 0.118 120.366 120.200 0.080 0.000 2.153 99 E HA -0.190 4.164 4.350 0.006 0.000 0.194 99 E C 2.294 178.913 176.600 0.032 0.000 0.988 99 E CA 0.814 57.221 56.400 0.012 0.000 0.811 99 E CB -0.190 29.519 29.700 0.016 0.000 0.746 99 E HN 0.472 nan 8.360 nan 0.000 0.466 100 A N 0.735 123.582 122.820 0.046 0.000 1.970 100 A HA -0.065 4.258 4.320 0.006 0.000 0.216 100 A C 2.018 179.640 177.584 0.063 0.000 1.170 100 A CA 0.953 53.016 52.037 0.043 0.000 0.645 100 A CB 0.051 19.069 19.000 0.031 0.000 0.816 100 A HN 0.085 nan 8.150 nan 0.000 0.447 101 M N -1.227 118.429 119.600 0.093 0.000 2.461 101 M HA 0.291 4.775 4.480 0.006 0.000 0.255 101 M C 1.852 178.242 176.300 0.150 0.000 1.137 101 M CA 0.267 55.640 55.300 0.121 0.000 1.086 101 M CB -0.672 32.017 32.600 0.149 0.000 1.356 101 M HN 0.510 nan 8.290 nan 0.000 0.487 102 I N 1.179 121.829 120.570 0.134 0.000 2.361 102 I HA -0.284 3.889 4.170 0.006 0.000 0.251 102 I C 1.149 177.418 176.117 0.255 0.000 1.133 102 I CA 1.515 62.919 61.300 0.172 0.000 1.413 102 I CB 0.072 38.096 38.000 0.040 0.000 1.073 102 I HN 0.163 nan 8.210 nan 0.000 0.424 103 D N 0.163 120.659 120.400 0.160 0.000 2.349 103 D HA -0.078 4.565 4.640 0.006 0.000 0.224 103 D C 1.780 178.136 176.300 0.093 0.000 1.029 103 D CA 0.512 54.584 54.000 0.119 0.000 0.879 103 D CB 0.160 41.000 40.800 0.067 0.000 0.906 103 D HN 0.499 nan 8.370 nan 0.000 0.528 104 Q N 0.040 119.911 119.800 0.117 0.000 2.442 104 Q HA 0.083 4.426 4.340 0.006 0.000 0.228 104 Q C 1.331 177.400 176.000 0.115 0.000 0.902 104 Q CA 0.118 55.975 55.803 0.091 0.000 0.933 104 Q CB -0.095 28.692 28.738 0.081 0.000 1.071 104 Q HN 0.253 nan 8.270 nan 0.000 0.562 105 V N 0.665 120.685 119.914 0.177 0.000 2.963 105 V HA 0.051 4.174 4.120 0.006 0.000 0.306 105 V C 0.883 177.104 176.094 0.211 0.000 1.077 105 V CA -0.067 62.350 62.300 0.194 0.000 1.124 105 V CB 0.633 32.595 31.823 0.232 0.000 0.987 105 V HN -0.002 nan 8.190 nan 0.000 0.487 106 D N 1.939 122.437 120.400 0.162 0.000 2.123 106 D HA 0.022 4.666 4.640 0.006 0.000 0.200 106 D C 0.421 176.868 176.300 0.245 0.000 0.976 106 D CA 2.025 56.111 54.000 0.142 0.000 0.831 106 D CB 0.034 40.882 40.800 0.080 0.000 0.974 106 D HN 1.036 nan 8.370 nan 0.000 0.469 107 D N -1.417 119.141 120.400 0.264 0.000 2.643 107 D HA 0.379 5.022 4.640 0.006 0.000 0.283 107 D C -0.830 175.527 176.300 0.096 0.000 1.242 107 D CA -0.664 53.480 54.000 0.240 0.000 0.863 107 D CB 1.105 42.017 40.800 0.187 0.000 1.382 107 D HN -0.168 nan 8.370 nan 0.000 0.444 108 M N 0.036 119.584 119.600 -0.086 0.000 2.326 108 M HA 0.329 4.812 4.480 0.006 0.000 0.292 108 M C -1.640 174.559 176.300 -0.168 0.000 1.081 108 M CA -0.685 54.523 55.300 -0.153 0.000 0.919 108 M CB 2.624 34.945 32.600 -0.466 0.000 1.634 108 M HN 0.306 nan 8.290 nan 0.000 0.451 109 Y N 3.663 124.008 120.300 0.075 0.000 2.504 109 Y HA 0.529 5.082 4.550 0.005 0.000 0.339 109 Y C -0.172 175.746 175.900 0.029 0.000 0.974 109 Y CA -0.328 57.841 58.100 0.114 0.000 1.232 109 Y CB 0.486 39.049 38.460 0.172 0.000 1.108 109 Y HN 0.497 nan 8.280 nan 0.000 0.509 110 I N 3.156 123.746 120.570 0.034 0.000 2.354 110 I HA 0.283 4.456 4.170 0.006 0.000 0.292 110 I C -0.168 175.884 176.117 -0.109 0.000 0.989 110 I CA -0.527 60.678 61.300 -0.158 0.000 1.188 110 I CB 1.589 39.386 38.000 -0.338 0.000 1.342 110 I HN 0.437 nan 8.210 nan 0.000 0.457 111 T N 5.930 120.381 114.554 -0.172 0.000 2.738 111 T HA 0.329 4.683 4.350 0.006 0.000 0.298 111 T C -0.041 174.359 174.700 -0.500 0.000 0.962 111 T CA -0.401 61.515 62.100 -0.308 0.000 0.972 111 T CB 0.979 69.722 68.868 -0.207 0.000 0.928 111 T HN 0.176 nan 8.240 nan 0.000 0.474 112 V N 5.437 125.042 119.914 -0.515 0.000 2.383 112 V HA 0.355 4.478 4.120 0.006 0.000 0.275 112 V C 0.023 175.839 176.094 -0.463 0.000 1.036 112 V CA -0.793 61.171 62.300 -0.560 0.000 0.889 112 V CB 0.765 32.356 31.823 -0.386 0.000 0.985 112 V HN 0.696 nan 8.190 nan 0.000 0.459 113 I N 3.939 124.186 120.570 -0.537 0.000 2.353 113 I HA 0.271 4.444 4.170 0.006 0.000 0.293 113 I C 0.454 176.395 176.117 -0.294 0.000 0.992 113 I CA -0.120 60.866 61.300 -0.524 0.000 1.268 113 I CB 1.233 38.608 38.000 -1.042 0.000 1.387 113 I HN 0.515 nan 8.210 nan 0.000 0.478 114 D N 5.752 126.039 120.400 -0.189 0.000 2.551 114 D HA 0.440 5.084 4.640 0.006 0.000 0.223 114 D C -0.034 176.204 176.300 -0.104 0.000 1.144 114 D CA 0.183 54.110 54.000 -0.122 0.000 1.025 114 D CB -0.189 40.551 40.800 -0.100 0.000 1.085 114 D HN 0.677 nan 8.370 nan 0.000 0.506 115 G N 1.113 109.847 108.800 -0.110 0.000 2.692 115 G HA2 0.468 4.432 3.960 0.006 0.000 0.291 115 G HA3 0.468 4.432 3.960 0.006 0.000 0.291 115 G C -1.013 173.758 174.900 -0.214 0.000 1.423 115 G CA -0.900 44.066 45.100 -0.224 0.000 0.843 115 G HN 0.143 nan 8.290 nan 0.000 0.486 116 K N 1.338 121.506 120.400 -0.388 0.000 2.624 116 K HA 0.349 4.673 4.320 0.006 0.000 0.200 116 K C -1.053 175.410 176.600 -0.230 0.000 1.036 116 K CA -0.294 55.886 56.287 -0.179 0.000 1.029 116 K CB 0.938 33.374 32.500 -0.107 0.000 1.317 116 K HN 0.316 nan 8.250 nan 0.000 0.555 117 F N 0.808 120.843 119.950 0.142 0.000 2.368 117 F HA 0.209 4.739 4.527 0.006 0.000 0.315 117 F C 1.048 176.922 175.800 0.122 0.000 1.145 117 F CA -0.685 57.394 58.000 0.131 0.000 1.095 117 F CB 0.714 39.831 39.000 0.194 0.000 1.286 117 F HN 0.244 nan 8.300 nan 0.000 0.530 118 Q N 0.845 120.802 119.800 0.261 0.000 2.294 118 Q HA 0.497 4.840 4.340 0.006 0.000 0.257 118 Q C -0.429 175.706 176.000 0.227 0.000 0.955 118 Q CA -0.151 55.762 55.803 0.184 0.000 0.936 118 Q CB 1.038 29.801 28.738 0.043 0.000 1.188 118 Q HN 0.741 nan 8.270 nan 0.000 0.420 119 G N 2.492 111.486 108.800 0.322 0.000 2.453 119 G HA2 0.374 4.338 3.960 0.006 0.000 0.323 119 G HA3 0.374 4.338 3.960 0.006 0.000 0.323 119 G C -0.408 174.609 174.900 0.194 0.000 1.198 119 G CA -0.494 44.720 45.100 0.189 0.000 0.959 119 G HN 0.803 nan 8.290 nan 0.000 0.482 120 D N -1.256 119.150 120.400 0.010 0.000 2.277 120 D HA 0.040 4.684 4.640 0.006 0.000 0.209 120 D C 1.260 177.433 176.300 -0.211 0.000 0.970 120 D CA 0.822 54.789 54.000 -0.054 0.000 0.874 120 D CB -0.089 40.620 40.800 -0.152 0.000 0.982 120 D HN 0.445 nan 8.370 nan 0.000 0.504 121 T N -1.856 112.390 114.554 -0.513 0.000 2.888 121 T HA 0.661 5.014 4.350 0.006 0.000 0.284 121 T C -0.636 173.551 174.700 -0.855 0.000 1.017 121 T CA -0.906 60.921 62.100 -0.455 0.000 1.022 121 T CB 1.405 70.185 68.868 -0.147 0.000 1.013 121 T HN -0.025 nan 8.240 nan 0.000 0.465 122 F N 0.713 120.754 119.950 0.153 0.000 2.569 122 F HA 0.577 5.106 4.527 0.004 0.000 0.312 122 F C -0.301 175.624 175.800 0.208 0.000 1.109 122 F CA -1.588 56.514 58.000 0.169 0.000 0.919 122 F CB 1.491 40.558 39.000 0.112 0.000 1.211 122 F HN 0.623 nan 8.300 nan 0.000 0.446 123 F N 5.391 125.443 119.950 0.170 0.000 2.459 123 F HA 0.431 4.963 4.527 0.007 0.000 0.346 123 F C -1.974 173.875 175.800 0.081 0.000 1.128 123 F CA -2.246 55.789 58.000 0.059 0.000 1.268 123 F CB 0.551 39.488 39.000 -0.106 0.000 1.161 123 F HN 0.191 nan 8.300 nan 0.000 0.583 124 P HA 0.126 nan 4.420 nan 0.000 0.272 124 P C -2.736 174.555 177.300 -0.015 0.000 1.223 124 P CA -1.279 61.683 63.100 -0.231 0.000 0.784 124 P CB -0.162 31.348 31.700 -0.318 0.000 0.923 125 P HA -0.008 nan 4.420 nan 0.000 0.265 125 P C -1.022 176.386 177.300 0.179 0.000 1.187 125 P CA 0.874 64.001 63.100 0.045 0.000 0.766 125 P CB -0.223 31.485 31.700 0.015 0.000 0.820 126 Y N -1.124 119.207 120.300 0.052 0.000 2.544 126 Y HA 0.727 5.280 4.550 0.005 0.000 0.342 126 Y C -0.354 175.602 175.900 0.094 0.000 1.062 126 Y CA -1.206 56.963 58.100 0.115 0.000 1.023 126 Y CB 1.080 39.546 38.460 0.010 0.000 1.308 126 Y HN 0.501 nan 8.280 nan 0.000 0.457 127 T N -1.661 113.068 114.554 0.292 0.000 2.916 127 T HA 0.440 4.793 4.350 0.006 0.000 0.292 127 T C -0.066 174.748 174.700 0.190 0.000 1.064 127 T CA -0.738 61.442 62.100 0.134 0.000 1.011 127 T CB 0.948 69.914 68.868 0.164 0.000 1.152 127 T HN 0.535 nan 8.240 nan 0.000 0.510 128 F N 0.639 120.689 119.950 0.168 0.000 2.373 128 F HA 0.043 4.574 4.527 0.007 0.000 0.300 128 F C 2.233 178.100 175.800 0.113 0.000 1.080 128 F CA 1.039 59.126 58.000 0.144 0.000 1.417 128 F CB -0.583 38.465 39.000 0.080 0.000 1.070 128 F HN 0.652 nan 8.300 nan 0.000 0.546 129 E N -0.073 120.270 120.200 0.238 0.000 2.051 129 E HA -0.138 4.216 4.350 0.006 0.000 0.189 129 E C 1.837 178.447 176.600 0.016 0.000 0.979 129 E CA 1.339 57.809 56.400 0.116 0.000 0.803 129 E CB -0.261 29.492 29.700 0.089 0.000 0.761 129 E HN 0.327 nan 8.360 nan 0.000 0.451 130 D N -1.010 119.377 120.400 -0.021 0.000 2.224 130 D HA -0.059 4.585 4.640 0.006 0.000 0.205 130 D C -0.246 175.683 176.300 -0.618 0.000 0.965 130 D CA 0.758 54.525 54.000 -0.388 0.000 0.852 130 D CB 0.212 40.718 40.800 -0.489 0.000 0.947 130 D HN 0.147 nan 8.370 nan 0.000 0.494 131 W N 1.511 122.840 121.300 0.048 0.000 2.883 131 W HA 0.250 4.912 4.660 0.004 0.000 0.335 131 W C -0.159 176.376 176.519 0.026 0.000 1.083 131 W CA -0.941 56.418 57.345 0.022 0.000 1.233 131 W CB 1.194 30.669 29.460 0.025 0.000 1.412 131 W HN -0.238 nan 8.180 nan 0.000 0.490 132 E N 0.275 120.613 120.200 0.229 0.000 2.249 132 E HA 0.726 5.079 4.350 0.006 0.000 0.263 132 E C -1.268 175.399 176.600 0.111 0.000 0.950 132 E CA -1.075 55.421 56.400 0.160 0.000 0.827 132 E CB 2.060 31.819 29.700 0.099 0.000 1.220 132 E HN 0.145 nan 8.360 nan 0.000 0.411 133 V N 2.404 122.371 119.914 0.088 0.000 2.364 133 V HA 0.012 4.135 4.120 0.006 0.000 0.272 133 V C 1.056 177.152 176.094 0.004 0.000 1.036 133 V CA -0.245 62.081 62.300 0.043 0.000 0.880 133 V CB 0.884 32.753 31.823 0.078 0.000 0.991 133 V HN 0.845 nan 8.190 nan 0.000 0.460 134 E N 3.144 123.297 120.200 -0.079 0.000 2.140 134 E HA 0.007 4.360 4.350 0.006 0.000 0.191 134 E C 0.674 177.283 176.600 0.015 0.000 0.973 134 E CA 0.912 57.258 56.400 -0.089 0.000 0.829 134 E CB 0.704 30.221 29.700 -0.306 0.000 0.781 134 E HN 0.806 nan 8.360 nan 0.000 0.466 135 S N -1.136 114.603 115.700 0.065 0.000 2.556 135 S HA 0.550 5.023 4.470 0.006 0.000 0.271 135 S C -0.837 173.832 174.600 0.115 0.000 1.135 135 S CA -0.783 57.484 58.200 0.111 0.000 0.858 135 S CB 2.024 65.323 63.200 0.164 0.000 1.114 135 S HN -0.006 nan 8.310 nan 0.000 0.468 136 S N 0.782 116.541 115.700 0.098 0.000 2.677 136 S HA 0.684 5.157 4.470 0.006 0.000 0.283 136 S C -1.720 172.929 174.600 0.081 0.000 1.159 136 S CA -0.465 57.786 58.200 0.085 0.000 1.001 136 S CB 0.980 64.215 63.200 0.059 0.000 1.032 136 S HN 0.954 nan 8.310 nan 0.000 0.487 137 V N 4.631 124.607 119.914 0.103 0.000 2.569 137 V HA 0.465 4.588 4.120 0.006 0.000 0.301 137 V C -0.517 175.617 176.094 0.067 0.000 1.044 137 V CA -0.839 61.523 62.300 0.104 0.000 0.874 137 V CB 1.848 33.764 31.823 0.155 0.000 1.002 137 V HN 0.805 nan 8.190 nan 0.000 0.424 138 E N 2.776 122.965 120.200 -0.018 0.000 2.376 138 E HA 0.257 4.611 4.350 0.006 0.000 0.266 138 E C 0.614 177.122 176.600 -0.152 0.000 1.009 138 E CA 0.266 56.585 56.400 -0.135 0.000 0.902 138 E CB 1.537 31.164 29.700 -0.123 0.000 0.972 138 E HN 0.857 nan 8.360 nan 0.000 0.439 139 G N 2.540 111.072 108.800 -0.447 0.000 2.491 139 G HA2 0.074 4.037 3.960 0.006 0.000 0.242 139 G HA3 0.074 4.037 3.960 0.006 0.000 0.242 139 G C 0.028 174.742 174.900 -0.309 0.000 1.266 139 G CA -0.360 44.477 45.100 -0.438 0.000 0.844 139 G HN 0.417 nan 8.290 nan 0.000 0.571 140 Q N 1.071 120.858 119.800 -0.021 0.000 2.286 140 Q HA 0.268 4.612 4.340 0.006 0.000 0.267 140 Q C -0.141 175.894 176.000 0.059 0.000 1.028 140 Q CA 0.041 55.853 55.803 0.015 0.000 0.901 140 Q CB 0.494 29.270 28.738 0.062 0.000 1.183 140 Q HN 0.390 nan 8.270 nan 0.000 0.392 141 L N 4.622 125.859 121.223 0.024 0.000 2.326 141 L HA 0.488 4.831 4.340 0.006 0.000 0.278 141 L C -0.193 176.708 176.870 0.051 0.000 1.092 141 L CA -0.415 54.461 54.840 0.059 0.000 0.810 141 L CB 0.775 42.851 42.059 0.028 0.000 1.153 141 L HN 0.921 nan 8.230 nan 0.000 0.439 142 D N -0.075 120.361 120.400 0.060 0.000 3.309 142 D HA 0.087 4.730 4.640 0.006 0.000 0.335 142 D C 0.307 176.634 176.300 0.045 0.000 1.393 142 D CA -0.586 53.442 54.000 0.045 0.000 0.963 142 D CB 0.422 41.249 40.800 0.045 0.000 1.431 142 D HN 0.225 nan 8.370 nan 0.000 0.583 143 E N -0.287 119.936 120.200 0.039 0.000 2.204 143 E HA -0.082 4.271 4.350 0.006 0.000 0.195 143 E C 1.067 177.696 176.600 0.047 0.000 0.990 143 E CA 1.028 57.452 56.400 0.039 0.000 0.821 143 E CB 0.090 29.810 29.700 0.033 0.000 0.750 143 E HN 0.405 nan 8.360 nan 0.000 0.477 144 K N -0.109 120.320 120.400 0.050 0.000 2.367 144 K HA 0.136 4.459 4.320 0.006 0.000 0.195 144 K C 0.242 176.868 176.600 0.043 0.000 1.060 144 K CA 0.004 56.324 56.287 0.055 0.000 1.022 144 K CB 0.690 33.219 32.500 0.049 0.000 0.894 144 K HN -0.044 nan 8.250 nan 0.000 0.540 145 N N 1.196 119.925 118.700 0.048 0.000 2.531 145 N HA 0.081 4.825 4.740 0.006 0.000 0.268 145 N C -0.427 175.132 175.510 0.081 0.000 1.023 145 N CA 0.026 53.104 53.050 0.046 0.000 0.896 145 N CB 1.946 40.485 38.487 0.086 0.000 1.233 145 N HN 0.028 nan 8.380 nan 0.000 0.512 146 T N -1.467 113.127 114.554 0.067 0.000 3.111 146 T HA 0.313 4.667 4.350 0.006 0.000 0.284 146 T C 0.385 175.130 174.700 0.074 0.000 0.983 146 T CA -0.118 62.024 62.100 0.070 0.000 0.900 146 T CB 0.249 69.156 68.868 0.066 0.000 1.132 146 T HN 0.400 nan 8.240 nan 0.000 0.531 147 I N 2.027 122.648 120.570 0.084 0.000 2.545 147 I HA 0.539 4.712 4.170 0.006 0.000 0.292 147 I C -2.883 173.301 176.117 0.112 0.000 1.040 147 I CA -3.009 58.337 61.300 0.076 0.000 1.068 147 I CB 2.430 40.481 38.000 0.086 0.000 1.251 147 I HN -0.163 nan 8.210 nan 0.000 0.424 148 P HA 0.125 nan 4.420 nan 0.000 0.266 148 P C -1.581 175.699 177.300 -0.034 0.000 1.195 148 P CA 0.542 63.625 63.100 -0.029 0.000 0.768 148 P CB 0.246 31.904 31.700 -0.072 0.000 0.838 149 H N -1.046 117.872 119.070 -0.253 0.000 3.064 149 H HA 0.570 5.129 4.556 0.006 0.000 0.352 149 H C -1.518 173.540 175.328 -0.451 0.000 1.260 149 H CA -0.866 54.943 56.048 -0.398 0.000 1.160 149 H CB 0.729 30.191 29.762 -0.500 0.000 1.879 149 H HN 0.168 nan 8.280 nan 0.000 0.544 150 T N 2.290 116.553 114.554 -0.486 0.000 2.921 150 T HA 0.386 4.740 4.350 0.006 0.000 0.297 150 T C -0.861 173.529 174.700 -0.517 0.000 1.013 150 T CA -0.545 61.291 62.100 -0.440 0.000 0.990 150 T CB 0.830 69.556 68.868 -0.237 0.000 1.023 150 T HN 0.315 nan 8.240 nan 0.000 0.447 151 F N 2.972 122.839 119.950 -0.139 0.000 2.371 151 F HA 0.513 5.043 4.527 0.005 0.000 0.363 151 F C 0.133 175.901 175.800 -0.054 0.000 1.122 151 F CA -1.026 56.880 58.000 -0.157 0.000 1.129 151 F CB 0.430 39.287 39.000 -0.239 0.000 1.173 151 F HN 0.213 nan 8.300 nan 0.000 0.489 152 L N 3.730 125.021 121.223 0.113 0.000 2.325 152 L HA 0.453 4.797 4.340 0.006 0.000 0.278 152 L C -0.342 176.617 176.870 0.148 0.000 1.023 152 L CA -0.703 54.192 54.840 0.092 0.000 0.811 152 L CB 1.796 43.854 42.059 -0.001 0.000 1.249 152 L HN 0.605 nan 8.230 nan 0.000 0.431 153 H N 4.400 123.462 119.070 -0.013 0.000 2.638 153 H HA 0.516 5.075 4.556 0.005 0.000 0.317 153 H C -1.412 173.836 175.328 -0.133 0.000 1.006 153 H CA -0.787 55.165 56.048 -0.160 0.000 1.222 153 H CB 1.080 30.764 29.762 -0.130 0.000 1.419 153 H HN 0.444 nan 8.280 nan 0.000 0.489 154 L N 6.231 127.377 121.223 -0.129 0.000 2.317 154 L HA 0.467 4.811 4.340 0.006 0.000 0.281 154 L C -0.161 176.695 176.870 -0.023 0.000 1.024 154 L CA -1.180 53.602 54.840 -0.097 0.000 0.810 154 L CB 1.770 43.734 42.059 -0.159 0.000 1.240 154 L HN 0.388 nan 8.230 nan 0.000 0.427 155 V N 0.134 120.105 119.914 0.094 0.000 2.864 155 V HA 0.563 4.686 4.120 0.006 0.000 0.314 155 V C -0.025 176.213 176.094 0.239 0.000 1.073 155 V CA -1.165 61.233 62.300 0.163 0.000 0.956 155 V CB 1.841 33.634 31.823 -0.050 0.000 1.023 155 V HN 0.758 nan 8.190 nan 0.000 0.435 156 R N 1.671 122.193 120.500 0.036 0.000 2.640 156 R HA 0.194 4.537 4.340 0.006 0.000 0.270 156 R C 0.518 176.714 176.300 -0.173 0.000 1.024 156 R CA 0.155 56.062 56.100 -0.321 0.000 1.085 156 R CB 0.382 30.451 30.300 -0.385 0.000 0.963 156 R HN 0.886 nan 8.270 nan 0.000 0.426 157 R N 0.000 120.372 120.500 -0.213 0.000 2.786 157 R HA 0.000 4.343 4.340 0.006 0.000 0.208 157 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 157 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535