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 3cdy_1_A DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI NNYLIWYQQK PGQAPKLLIY DATA SEQUENCE DASTLETGVP SRFSGSGSGT EFTFTISSLQ PEDLATYYcQ QYDNLPYTFG DATA SEQUENCE QGTKLEIK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.709 174.700 0.015 0.000 1.109 0 T CA 0.000 62.108 62.100 0.014 0.000 1.349 0 T CB 0.000 68.874 68.868 0.010 0.000 0.612 1 D N 1.339 121.749 120.400 0.017 0.000 2.411 1 D HA 0.469 5.111 4.640 0.004 0.000 0.251 1 D C 0.143 176.459 176.300 0.027 0.000 1.201 1 D CA -0.441 53.572 54.000 0.022 0.000 0.996 1 D CB 0.813 41.626 40.800 0.022 0.000 1.101 1 D HN 0.254 nan 8.370 nan 0.000 0.504 2 I N 0.589 121.178 120.570 0.032 0.000 2.342 2 I HA 0.093 4.265 4.170 0.004 0.000 0.291 2 I C 0.556 176.691 176.117 0.031 0.000 1.010 2 I CA -0.236 61.081 61.300 0.030 0.000 1.308 2 I CB 0.711 38.726 38.000 0.025 0.000 1.400 2 I HN 0.036 nan 8.210 nan 0.000 0.488 3 Q N 6.512 126.331 119.800 0.031 0.000 2.303 3 Q HA 0.431 4.773 4.340 0.004 0.000 0.257 3 Q C -1.127 174.893 176.000 0.032 0.000 0.941 3 Q CA -0.830 54.994 55.803 0.036 0.000 0.931 3 Q CB 1.007 29.768 28.738 0.038 0.000 1.215 3 Q HN 0.468 nan 8.270 nan 0.000 0.437 4 M N 3.044 122.661 119.600 0.029 0.000 2.088 4 M HA 0.255 4.738 4.480 0.004 0.000 0.346 4 M C -0.719 175.611 176.300 0.051 0.000 1.111 4 M CA -0.250 55.060 55.300 0.016 0.000 1.017 4 M CB 1.049 33.628 32.600 -0.035 0.000 1.568 4 M HN 0.448 nan 8.290 nan 0.000 0.445 5 T N 3.318 117.911 114.554 0.065 0.000 3.016 5 T HA 0.296 4.649 4.350 0.004 0.000 0.335 5 T C 0.154 174.919 174.700 0.109 0.000 1.176 5 T CA -0.357 61.793 62.100 0.084 0.000 0.987 5 T CB 0.319 69.234 68.868 0.079 0.000 1.073 5 T HN 0.536 nan 8.240 nan 0.000 0.547 6 Q N 2.220 122.093 119.800 0.122 0.000 2.267 6 Q HA 0.528 4.871 4.340 0.004 0.000 0.255 6 Q C -0.590 175.502 176.000 0.154 0.000 0.923 6 Q CA -0.314 55.587 55.803 0.162 0.000 0.925 6 Q CB 0.783 29.629 28.738 0.180 0.000 1.195 6 Q HN 0.561 nan 8.270 nan 0.000 0.417 7 S N 4.328 120.130 115.700 0.170 0.000 2.541 7 S HA 0.700 5.173 4.470 0.004 0.000 0.280 7 S C -2.722 171.960 174.600 0.137 0.000 1.112 7 S CA -1.558 56.721 58.200 0.132 0.000 0.925 7 S CB 1.483 64.747 63.200 0.108 0.000 1.067 7 S HN 0.530 nan 8.310 nan 0.000 0.479 8 P HA 0.312 nan 4.420 nan 0.000 0.280 8 P C 0.607 177.960 177.300 0.089 0.000 1.272 8 P CA -0.503 62.649 63.100 0.087 0.000 0.819 8 P CB 1.079 32.819 31.700 0.067 0.000 1.122 9 S N 0.802 116.547 115.700 0.075 0.000 2.348 9 S HA -0.042 4.430 4.470 0.004 0.000 0.221 9 S C 0.816 175.452 174.600 0.060 0.000 1.033 9 S CA 1.584 59.825 58.200 0.069 0.000 1.010 9 S CB -0.766 62.470 63.200 0.061 0.000 0.891 9 S HN 0.710 nan 8.310 nan 0.000 0.442 10 S N 0.239 115.973 115.700 0.056 0.000 2.661 10 S HA 0.788 5.260 4.470 0.004 0.000 0.285 10 S C -1.103 173.529 174.600 0.053 0.000 1.138 10 S CA -0.669 57.563 58.200 0.054 0.000 0.855 10 S CB 1.718 64.946 63.200 0.046 0.000 1.136 10 S HN 1.109 nan 8.310 nan 0.000 0.484 11 L N -2.312 118.944 121.223 0.055 0.000 2.612 11 L HA 0.908 5.250 4.340 0.004 0.000 0.256 11 L C -0.906 175.991 176.870 0.045 0.000 0.949 11 L CA -0.554 54.314 54.840 0.046 0.000 0.867 11 L CB 1.624 43.708 42.059 0.042 0.000 1.417 11 L HN 0.669 nan 8.230 nan 0.000 0.414 12 S N 0.752 116.472 115.700 0.034 0.000 2.501 12 S HA 0.999 5.471 4.470 0.004 0.000 0.301 12 S C -0.560 174.053 174.600 0.022 0.000 1.096 12 S CA 0.274 58.493 58.200 0.031 0.000 1.063 12 S CB 1.353 64.568 63.200 0.026 0.000 1.042 12 S HN 1.381 nan 8.310 nan 0.000 0.494 13 A N 2.596 125.428 122.820 0.021 0.000 2.609 13 A HA 0.799 5.121 4.320 0.004 0.000 0.291 13 A C -0.754 176.835 177.584 0.008 0.000 1.096 13 A CA -0.696 51.346 52.037 0.008 0.000 0.684 13 A CB 1.295 20.295 19.000 0.000 0.000 1.282 13 A HN 0.661 nan 8.150 nan 0.000 0.412 14 S N -0.515 115.183 115.700 -0.002 0.000 2.654 14 S HA 0.532 5.004 4.470 0.004 0.000 0.283 14 S C 0.015 174.609 174.600 -0.010 0.000 1.180 14 S CA -0.561 57.637 58.200 -0.003 0.000 1.021 14 S CB 1.501 64.697 63.200 -0.007 0.000 1.018 14 S HN 0.758 nan 8.310 nan 0.000 0.532 15 V N 2.115 122.025 119.914 -0.007 0.000 2.485 15 V HA 0.418 4.541 4.120 0.004 0.000 0.287 15 V C 1.360 177.438 176.094 -0.027 0.000 1.022 15 V CA 1.515 63.806 62.300 -0.014 0.000 1.067 15 V CB -0.137 31.682 31.823 -0.006 0.000 0.967 15 V HN 1.282 nan 8.190 nan 0.000 0.479 16 G N 3.924 112.698 108.800 -0.044 0.000 2.201 16 G HA2 -0.161 3.801 3.960 0.004 0.000 0.212 16 G HA3 -0.161 3.801 3.960 0.004 0.000 0.212 16 G C -0.099 174.763 174.900 -0.063 0.000 0.994 16 G CA -0.127 44.940 45.100 -0.054 0.000 0.644 16 G HN 0.640 nan 8.290 nan 0.000 0.508 17 D N 0.192 120.557 120.400 -0.059 0.000 2.339 17 D HA 0.454 5.096 4.640 0.004 0.000 0.245 17 D C 0.802 177.046 176.300 -0.093 0.000 1.115 17 D CA -0.228 53.733 54.000 -0.064 0.000 0.917 17 D CB 0.824 41.596 40.800 -0.046 0.000 1.192 17 D HN 0.453 nan 8.370 nan 0.000 0.428 18 R N 1.347 121.790 120.500 -0.095 0.000 2.202 18 R HA 0.373 4.716 4.340 0.004 0.000 0.334 18 R C -1.346 174.882 176.300 -0.119 0.000 1.036 18 R CA -0.468 55.557 56.100 -0.125 0.000 0.878 18 R CB 0.330 30.561 30.300 -0.114 0.000 1.067 18 R HN 0.121 nan 8.270 nan 0.000 0.457 19 V N 4.428 124.248 119.914 -0.157 0.000 2.427 19 V HA 0.368 4.491 4.120 0.004 0.000 0.286 19 V C -0.238 175.756 176.094 -0.166 0.000 1.034 19 V CA -0.388 61.830 62.300 -0.137 0.000 0.893 19 V CB 1.928 33.663 31.823 -0.147 0.000 0.982 19 V HN 0.858 nan 8.190 nan 0.000 0.452 20 T N 6.414 120.908 114.554 -0.101 0.000 2.879 20 T HA 0.677 5.029 4.350 0.004 0.000 0.290 20 T C -0.593 174.094 174.700 -0.020 0.000 0.993 20 T CA -0.195 61.849 62.100 -0.092 0.000 0.975 20 T CB 1.109 69.934 68.868 -0.072 0.000 0.981 20 T HN 0.380 nan 8.240 nan 0.000 0.439 21 I N 3.007 123.574 120.570 -0.006 0.000 2.545 21 I HA 0.522 4.695 4.170 0.004 0.000 0.292 21 I C 0.136 176.356 176.117 0.172 0.000 1.040 21 I CA -0.849 60.507 61.300 0.093 0.000 1.068 21 I CB 2.514 40.590 38.000 0.127 0.000 1.251 21 I HN 0.660 nan 8.210 nan 0.000 0.424 22 T N 1.281 115.997 114.554 0.270 0.000 2.887 22 T HA 0.587 4.939 4.350 0.004 0.000 0.288 22 T C -0.914 174.032 174.700 0.409 0.000 1.021 22 T CA -0.698 61.599 62.100 0.329 0.000 1.000 22 T CB 1.660 70.644 68.868 0.194 0.000 1.034 22 T HN 0.579 nan 8.240 nan 0.000 0.467 23 c N 2.764 121.626 118.600 0.436 0.000 2.432 23 c HA 0.562 5.134 4.570 0.004 0.000 0.334 23 c C -0.221 174.039 174.090 0.284 0.000 1.155 23 c CA -0.505 55.992 56.329 0.279 0.000 1.335 23 c CB 1.050 43.589 42.510 0.048 0.000 1.964 23 c HN 1.059 nan 8.230 nan 0.000 0.444 24 Q N 2.801 122.716 119.800 0.192 0.000 2.241 24 Q HA 0.723 5.066 4.340 0.004 0.000 0.254 24 Q C -0.511 175.571 176.000 0.136 0.000 0.917 24 Q CA -0.237 55.669 55.803 0.171 0.000 0.919 24 Q CB 1.563 30.370 28.738 0.114 0.000 1.237 24 Q HN 0.876 nan 8.270 nan 0.000 0.434 25 A N 2.021 124.936 122.820 0.159 0.000 2.324 25 A HA 0.359 4.682 4.320 0.004 0.000 0.330 25 A C 0.676 178.309 177.584 0.081 0.000 1.165 25 A CA -0.260 51.839 52.037 0.104 0.000 0.813 25 A CB 1.158 20.241 19.000 0.139 0.000 1.197 25 A HN 0.949 nan 8.150 nan 0.000 0.484 26 S N 1.038 116.771 115.700 0.055 0.000 2.453 26 S HA -0.028 4.445 4.470 0.004 0.000 0.231 26 S C 0.665 175.291 174.600 0.043 0.000 1.005 26 S CA 1.039 59.267 58.200 0.046 0.000 0.949 26 S CB -0.347 62.876 63.200 0.038 0.000 0.774 26 S HN 0.923 nan 8.310 nan 0.000 0.510 27 Q N 0.279 120.108 119.800 0.047 0.000 2.501 27 Q HA 0.437 4.779 4.340 0.004 0.000 0.288 27 Q C -1.799 174.236 176.000 0.059 0.000 1.051 27 Q CA -0.968 54.862 55.803 0.045 0.000 0.788 27 Q CB 0.666 29.425 28.738 0.035 0.000 1.469 27 Q HN 0.047 nan 8.270 nan 0.000 0.416 28 D N 1.221 121.652 120.400 0.052 0.000 2.571 28 D HA -0.008 4.634 4.640 0.004 0.000 0.231 28 D C 0.470 176.813 176.300 0.071 0.000 1.133 28 D CA 0.482 54.519 54.000 0.061 0.000 0.862 28 D CB 0.395 41.215 40.800 0.035 0.000 1.179 28 D HN 0.590 nan 8.370 nan 0.000 0.474 29 I N -0.855 119.775 120.570 0.100 0.000 3.966 29 I HA 0.334 4.506 4.170 0.004 0.000 0.324 29 I C 0.533 176.679 176.117 0.050 0.000 1.517 29 I CA -0.765 60.581 61.300 0.077 0.000 1.117 29 I CB -0.264 37.747 38.000 0.017 0.000 1.190 29 I HN 0.305 nan 8.210 nan 0.000 0.466 30 N N 3.530 122.240 118.700 0.016 0.000 1.222 30 N HA -0.339 4.403 4.740 0.004 0.000 0.134 30 N C 0.284 175.757 175.510 -0.063 0.000 0.787 30 N CA 2.706 55.692 53.050 -0.107 0.000 0.929 30 N CB -0.898 37.402 38.487 -0.312 0.000 1.170 30 N HN 0.808 nan 8.380 nan 0.000 0.541 31 N N -1.278 117.256 118.700 -0.277 0.000 2.282 31 N HA 0.212 4.955 4.740 0.004 0.000 0.240 31 N C -1.032 174.307 175.510 -0.285 0.000 1.182 31 N CA -0.158 52.838 53.050 -0.090 0.000 0.874 31 N CB -0.022 38.443 38.487 -0.037 0.000 1.126 31 N HN 0.405 nan 8.380 nan 0.000 0.516 32 Y N 1.321 121.415 120.300 -0.343 0.000 2.758 32 Y HA 0.277 4.830 4.550 0.004 0.000 0.351 32 Y C -0.068 175.295 175.900 -0.895 0.000 1.214 32 Y CA -0.679 56.858 58.100 -0.939 0.000 1.983 32 Y CB -0.538 37.303 38.460 -1.031 0.000 2.062 32 Y HN 0.262 nan 8.280 nan 0.000 0.416 33 L N 1.544 122.568 121.223 -0.332 0.000 2.408 33 L HA 0.675 5.017 4.340 0.004 0.000 0.268 33 L C -1.035 175.777 176.870 -0.097 0.000 0.986 33 L CA -0.617 54.014 54.840 -0.348 0.000 0.820 33 L CB 1.652 43.177 42.059 -0.890 0.000 1.303 33 L HN 0.139 nan 8.230 nan 0.000 0.411 34 I N 2.650 123.079 120.570 -0.235 0.000 2.648 34 I HA 0.390 4.563 4.170 0.004 0.000 0.304 34 I C -1.343 174.437 176.117 -0.561 0.000 1.009 34 I CA -0.283 60.814 61.300 -0.339 0.000 1.114 34 I CB 1.847 39.512 38.000 -0.558 0.000 1.293 34 I HN 0.566 nan 8.210 nan 0.000 0.449 35 W N 4.056 125.154 121.300 -0.335 0.000 2.532 35 W HA 0.531 5.192 4.660 0.003 0.000 0.321 35 W C -0.925 175.377 176.519 -0.362 0.000 1.037 35 W CA -0.309 56.853 57.345 -0.306 0.000 1.220 35 W CB 1.104 30.401 29.460 -0.272 0.000 1.361 35 W HN 0.214 nan 8.180 nan 0.000 0.468 36 Y N 0.939 121.330 120.300 0.152 0.000 2.602 36 Y HA 0.434 4.987 4.550 0.005 0.000 0.330 36 Y C 0.078 176.015 175.900 0.061 0.000 1.114 36 Y CA -1.259 56.914 58.100 0.122 0.000 1.182 36 Y CB 1.676 40.255 38.460 0.199 0.000 1.305 36 Y HN 0.279 nan 8.280 nan 0.000 0.502 37 Q N 1.809 121.689 119.800 0.134 0.000 2.330 37 Q HA 0.301 4.644 4.340 0.004 0.000 0.269 37 Q C -1.601 174.326 176.000 -0.121 0.000 1.022 37 Q CA -0.819 54.846 55.803 -0.231 0.000 0.796 37 Q CB 1.680 30.284 28.738 -0.224 0.000 1.271 37 Q HN 0.777 nan 8.270 nan 0.000 0.450 38 Q N 4.202 123.892 119.800 -0.184 0.000 2.462 38 Q HA 0.273 4.615 4.340 0.004 0.000 0.247 38 Q C -0.975 174.956 176.000 -0.114 0.000 1.044 38 Q CA -0.376 55.394 55.803 -0.055 0.000 0.803 38 Q CB 0.943 29.749 28.738 0.114 0.000 1.190 38 Q HN 0.494 nan 8.270 nan 0.000 0.507 39 K N 3.319 123.668 120.400 -0.086 0.000 2.414 39 K HA 0.135 4.457 4.320 0.004 0.000 0.272 39 K C -2.350 174.234 176.600 -0.027 0.000 0.993 39 K CA -1.385 54.871 56.287 -0.052 0.000 0.964 39 K CB 0.112 32.601 32.500 -0.019 0.000 0.925 39 K HN 0.393 nan 8.250 nan 0.000 0.487 40 P HA -0.061 nan 4.420 nan 0.000 0.264 40 P C 0.409 177.705 177.300 -0.006 0.000 1.193 40 P CA 0.759 63.856 63.100 -0.006 0.000 0.763 40 P CB 0.446 32.148 31.700 0.003 0.000 0.810 41 G N 1.604 110.399 108.800 -0.009 0.000 2.148 41 G HA2 -0.257 3.705 3.960 0.004 0.000 0.254 41 G HA3 -0.257 3.705 3.960 0.004 0.000 0.254 41 G C 0.005 174.895 174.900 -0.017 0.000 0.981 41 G CA -0.078 45.015 45.100 -0.012 0.000 0.670 41 G HN 0.580 nan 8.290 nan 0.000 0.528 42 Q N -0.761 119.028 119.800 -0.019 0.000 2.445 42 Q HA 0.763 5.106 4.340 0.004 0.000 0.281 42 Q C 0.356 176.335 176.000 -0.035 0.000 1.101 42 Q CA -0.479 55.310 55.803 -0.022 0.000 0.833 42 Q CB 1.838 30.567 28.738 -0.014 0.000 1.416 42 Q HN 0.735 nan 8.270 nan 0.000 0.451 43 A N 1.476 124.272 122.820 -0.039 0.000 2.406 43 A HA 0.433 4.755 4.320 0.004 0.000 0.243 43 A C -2.242 175.312 177.584 -0.049 0.000 1.082 43 A CA -0.959 51.041 52.037 -0.062 0.000 0.786 43 A CB -0.552 18.412 19.000 -0.059 0.000 1.029 43 A HN 0.360 nan 8.150 nan 0.000 0.495 44 P HA 0.179 nan 4.420 nan 0.000 0.268 44 P C -0.679 176.657 177.300 0.060 0.000 1.205 44 P CA 0.067 63.141 63.100 -0.043 0.000 0.771 44 P CB 0.419 31.941 31.700 -0.296 0.000 0.858 45 K N 3.302 123.810 120.400 0.179 0.000 2.376 45 K HA 0.385 4.707 4.320 0.004 0.000 0.257 45 K C -0.851 175.915 176.600 0.277 0.000 0.939 45 K CA -0.936 55.461 56.287 0.183 0.000 0.809 45 K CB 1.099 33.643 32.500 0.073 0.000 1.121 45 K HN 0.428 nan 8.250 nan 0.000 0.425 46 L N 6.745 128.104 121.223 0.227 0.000 2.361 46 L HA 0.132 4.474 4.340 0.004 0.000 0.278 46 L C 0.344 177.222 176.870 0.014 0.000 1.113 46 L CA -0.181 54.669 54.840 0.017 0.000 0.849 46 L CB 0.435 42.442 42.059 -0.086 0.000 1.155 46 L HN 0.852 nan 8.230 nan 0.000 0.452 47 L N 5.776 127.003 121.223 0.007 0.000 2.269 47 L HA 0.264 4.606 4.340 0.004 0.000 0.200 47 L C 0.324 177.285 176.870 0.151 0.000 1.069 47 L CA 0.444 55.308 54.840 0.041 0.000 0.804 47 L CB 0.131 42.191 42.059 0.000 0.000 0.987 47 L HN 0.528 nan 8.230 nan 0.000 0.468 48 I N -0.519 120.164 120.570 0.189 0.000 2.582 48 I HA 0.287 4.460 4.170 0.004 0.000 0.292 48 I C -1.258 175.001 176.117 0.237 0.000 1.066 48 I CA -0.853 60.594 61.300 0.246 0.000 1.053 48 I CB 2.213 40.428 38.000 0.358 0.000 1.241 48 I HN -0.040 nan 8.210 nan 0.000 0.421 49 Y N 1.155 121.488 120.300 0.055 0.000 2.605 49 Y HA 0.565 5.117 4.550 0.004 0.000 0.343 49 Y C 0.051 176.030 175.900 0.132 0.000 1.036 49 Y CA -2.001 56.123 58.100 0.041 0.000 1.065 49 Y CB 0.646 39.077 38.460 -0.049 0.000 1.288 49 Y HN 0.687 nan 8.280 nan 0.000 0.481 50 D N 0.607 121.171 120.400 0.274 0.000 2.870 50 D HA -0.169 4.474 4.640 0.004 0.000 0.228 50 D C 1.023 177.359 176.300 0.059 0.000 1.147 50 D CA 2.059 56.130 54.000 0.118 0.000 0.757 50 D CB -1.072 39.716 40.800 -0.021 0.000 1.091 50 D HN 1.606 nan 8.370 nan 0.000 0.429 51 A N -1.459 121.432 122.820 0.118 0.000 3.292 51 A HA -0.372 3.951 4.320 0.004 0.000 0.241 51 A C 1.682 179.431 177.584 0.274 0.000 0.569 51 A CA 2.939 55.119 52.037 0.239 0.000 1.149 51 A CB -2.033 17.181 19.000 0.358 0.000 1.321 51 A HN 1.448 nan 8.150 nan 0.000 0.679 52 S N -2.602 113.166 115.700 0.113 0.000 2.893 52 S HA 0.436 4.908 4.470 0.004 0.000 0.258 52 S C 0.132 174.710 174.600 -0.037 0.000 1.034 52 S CA 0.861 59.103 58.200 0.070 0.000 1.167 52 S CB 0.104 63.337 63.200 0.054 0.000 1.137 52 S HN 0.888 nan 8.310 nan 0.000 0.650 53 T N 3.541 117.986 114.554 -0.182 0.000 2.743 53 T HA 0.540 4.893 4.350 0.004 0.000 0.293 53 T C -0.452 174.102 174.700 -0.243 0.000 0.945 53 T CA -0.278 61.614 62.100 -0.346 0.000 1.030 53 T CB 0.813 69.192 68.868 -0.815 0.000 0.912 53 T HN 0.169 nan 8.240 nan 0.000 0.483 54 L N 3.699 124.892 121.223 -0.050 0.000 2.367 54 L HA 0.280 4.623 4.340 0.004 0.000 0.275 54 L C 0.775 177.757 176.870 0.185 0.000 1.129 54 L CA -0.193 54.698 54.840 0.086 0.000 0.839 54 L CB 0.369 42.487 42.059 0.098 0.000 1.133 54 L HN 0.533 nan 8.230 nan 0.000 0.453 55 E N 1.778 122.145 120.200 0.278 0.000 2.437 55 E HA 0.020 4.373 4.350 0.004 0.000 0.263 55 E C -0.454 176.240 176.600 0.156 0.000 1.030 55 E CA 0.087 56.644 56.400 0.260 0.000 0.934 55 E CB 0.492 30.288 29.700 0.160 0.000 0.943 55 E HN 0.574 nan 8.360 nan 0.000 0.444 56 T N 3.079 117.708 114.554 0.124 0.000 2.928 56 T HA 0.358 4.711 4.350 0.004 0.000 0.305 56 T C 1.053 175.801 174.700 0.079 0.000 1.035 56 T CA 0.597 62.752 62.100 0.091 0.000 1.145 56 T CB 0.307 69.216 68.868 0.068 0.000 0.963 56 T HN 0.735 nan 8.240 nan 0.000 0.545 57 G N 1.926 110.772 108.800 0.077 0.000 2.155 57 G HA2 -0.236 3.726 3.960 0.004 0.000 0.257 57 G HA3 -0.236 3.726 3.960 0.004 0.000 0.257 57 G C 0.189 175.149 174.900 0.101 0.000 0.983 57 G CA 0.032 45.179 45.100 0.078 0.000 0.676 57 G HN 0.784 nan 8.290 nan 0.000 0.528 58 V N 1.685 121.671 119.914 0.120 0.000 2.498 58 V HA 0.412 4.534 4.120 0.004 0.000 0.279 58 V C -1.068 175.157 176.094 0.219 0.000 1.048 58 V CA -1.366 61.034 62.300 0.167 0.000 0.967 58 V CB 1.369 33.278 31.823 0.144 0.000 0.988 58 V HN 0.148 nan 8.190 nan 0.000 0.473 59 P HA 0.088 nan 4.420 nan 0.000 0.269 59 P C 0.905 178.293 177.300 0.148 0.000 1.215 59 P CA -0.099 63.125 63.100 0.207 0.000 0.780 59 P CB 0.465 32.285 31.700 0.200 0.000 0.898 60 S N 1.925 117.649 115.700 0.040 0.000 2.465 60 S HA -0.222 4.250 4.470 0.004 0.000 0.241 60 S C 1.436 175.984 174.600 -0.087 0.000 1.000 60 S CA 0.884 59.081 58.200 -0.006 0.000 0.964 60 S CB -0.759 62.427 63.200 -0.023 0.000 0.763 60 S HN 0.588 nan 8.310 nan 0.000 0.512 61 R N -0.023 120.350 120.500 -0.212 0.000 2.275 61 R HA 0.201 4.544 4.340 0.004 0.000 0.199 61 R C -0.486 175.494 176.300 -0.533 0.000 0.989 61 R CA 0.084 55.947 56.100 -0.394 0.000 1.016 61 R CB -0.457 29.536 30.300 -0.512 0.000 0.918 61 R HN 0.381 nan 8.270 nan 0.000 0.473 62 F N 2.175 122.040 119.950 -0.143 0.000 2.410 62 F HA 0.323 4.852 4.527 0.003 0.000 0.348 62 F C 0.567 176.230 175.800 -0.228 0.000 1.106 62 F CA -0.416 57.439 58.000 -0.243 0.000 1.163 62 F CB 1.548 40.520 39.000 -0.046 0.000 1.129 62 F HN 0.066 nan 8.300 nan 0.000 0.516 63 S N 1.185 116.759 115.700 -0.209 0.000 2.556 63 S HA 0.880 5.353 4.470 0.004 0.000 0.271 63 S C -0.767 173.722 174.600 -0.185 0.000 1.135 63 S CA -0.837 57.280 58.200 -0.137 0.000 0.858 63 S CB 1.705 64.825 63.200 -0.132 0.000 1.114 63 S HN 0.952 nan 8.310 nan 0.000 0.468 64 G N 0.902 109.693 108.800 -0.015 0.000 2.470 64 G HA2 0.606 4.569 3.960 0.004 0.000 0.320 64 G HA3 0.606 4.569 3.960 0.004 0.000 0.320 64 G C -0.874 174.093 174.900 0.111 0.000 1.245 64 G CA -0.711 44.439 45.100 0.084 0.000 0.935 64 G HN 0.852 nan 8.290 nan 0.000 0.476 65 S N -0.197 115.585 115.700 0.137 0.000 2.532 65 S HA 0.962 5.434 4.470 0.004 0.000 0.301 65 S C 0.316 175.032 174.600 0.193 0.000 1.083 65 S CA -0.037 58.232 58.200 0.114 0.000 1.025 65 S CB 1.858 65.078 63.200 0.033 0.000 1.056 65 S HN 2.052 nan 8.310 nan 0.000 0.494 66 G N 0.489 109.333 108.800 0.073 0.000 2.423 66 G HA2 0.371 4.334 3.960 0.004 0.000 0.684 66 G HA3 0.371 4.334 3.960 0.004 0.000 0.684 66 G C -0.801 173.951 174.900 -0.247 0.000 1.309 66 G CA -0.244 44.772 45.100 -0.141 0.000 0.950 66 G HN 1.572 nan 8.290 nan 0.000 0.587 67 S N -0.865 114.475 115.700 -0.599 0.000 2.565 67 S HA 0.899 5.371 4.470 0.004 0.000 0.274 67 S C 0.801 175.105 174.600 -0.494 0.000 1.144 67 S CA 1.163 59.089 58.200 -0.458 0.000 0.849 67 S CB 1.046 64.168 63.200 -0.130 0.000 1.103 67 S HN 3.203 nan 8.310 nan 0.000 0.455 68 G N 2.183 110.846 108.800 -0.228 0.000 3.299 68 G HA2 -0.215 3.748 3.960 0.004 0.000 0.251 68 G HA3 -0.215 3.748 3.960 0.004 0.000 0.251 68 G C 0.834 175.728 174.900 -0.010 0.000 1.741 68 G CA 1.150 46.182 45.100 -0.113 0.000 1.151 68 G HN 2.170 nan 8.290 nan 0.000 0.561 69 T N -2.123 112.363 114.554 -0.113 0.000 3.010 69 T HA 0.428 4.780 4.350 0.004 0.000 0.253 69 T C 0.251 174.999 174.700 0.079 0.000 0.939 69 T CA 1.040 63.191 62.100 0.085 0.000 0.910 69 T CB 0.793 69.690 68.868 0.048 0.000 1.226 69 T HN 0.507 nan 8.240 nan 0.000 0.508 70 E N 1.223 121.305 120.200 -0.196 0.000 2.156 70 E HA 0.615 4.967 4.350 0.004 0.000 0.279 70 E C -1.494 174.903 176.600 -0.338 0.000 0.965 70 E CA -0.450 55.886 56.400 -0.106 0.000 0.789 70 E CB 1.492 31.146 29.700 -0.076 0.000 1.098 70 E HN 0.448 nan 8.360 nan 0.000 0.397 71 F N 0.078 120.118 119.950 0.150 0.000 2.588 71 F HA 0.426 4.955 4.527 0.003 0.000 0.314 71 F C 0.452 176.469 175.800 0.361 0.000 1.069 71 F CA -0.730 57.420 58.000 0.251 0.000 0.931 71 F CB 2.330 41.496 39.000 0.277 0.000 1.260 71 F HN 0.035 nan 8.300 nan 0.000 0.465 72 T N 1.896 116.736 114.554 0.478 0.000 2.893 72 T HA 0.517 4.869 4.350 0.004 0.000 0.291 72 T C -1.875 172.838 174.700 0.023 0.000 1.028 72 T CA -0.545 61.706 62.100 0.253 0.000 0.995 72 T CB 1.676 70.596 68.868 0.086 0.000 1.051 72 T HN 0.400 nan 8.240 nan 0.000 0.470 73 F N 1.975 121.585 119.950 -0.565 0.000 2.529 73 F HA 0.660 5.190 4.527 0.004 0.000 0.320 73 F C -0.620 174.882 175.800 -0.496 0.000 1.118 73 F CA -0.327 57.094 58.000 -0.965 0.000 0.915 73 F CB 1.735 39.523 39.000 -2.019 0.000 1.161 73 F HN 0.471 nan 8.300 nan 0.000 0.445 74 T N 7.040 121.023 114.554 -0.951 0.000 2.861 74 T HA 0.569 4.921 4.350 0.004 0.000 0.287 74 T C -0.524 173.637 174.700 -0.897 0.000 1.003 74 T CA -0.536 61.139 62.100 -0.710 0.000 0.977 74 T CB 1.471 70.106 68.868 -0.388 0.000 0.996 74 T HN 0.424 nan 8.240 nan 0.000 0.448 75 I N 2.753 122.922 120.570 -0.669 0.000 2.330 75 I HA 0.247 4.420 4.170 0.004 0.000 0.289 75 I C 1.418 177.299 176.117 -0.393 0.000 1.001 75 I CA -0.685 60.276 61.300 -0.566 0.000 1.193 75 I CB 1.654 39.379 38.000 -0.457 0.000 1.345 75 I HN 0.787 nan 8.210 nan 0.000 0.461 76 S N 2.938 118.422 115.700 -0.360 0.000 2.425 76 S HA 0.021 4.494 4.470 0.004 0.000 0.225 76 S C 0.847 175.329 174.600 -0.196 0.000 1.024 76 S CA 0.021 58.073 58.200 -0.246 0.000 0.951 76 S CB 0.236 63.308 63.200 -0.213 0.000 0.796 76 S HN 0.577 nan 8.310 nan 0.000 0.498 77 S N 0.466 116.036 115.700 -0.216 0.000 2.614 77 S HA 0.619 5.091 4.470 0.004 0.000 0.288 77 S C -1.246 173.240 174.600 -0.190 0.000 1.137 77 S CA -0.822 57.279 58.200 -0.165 0.000 0.992 77 S CB 1.220 64.340 63.200 -0.133 0.000 1.026 77 S HN 0.438 nan 8.310 nan 0.000 0.486 78 L N 5.195 126.334 121.223 -0.139 0.000 2.290 78 L HA 0.562 4.905 4.340 0.004 0.000 0.284 78 L C -0.329 176.502 176.870 -0.064 0.000 1.078 78 L CA 0.194 54.966 54.840 -0.112 0.000 0.815 78 L CB 0.984 43.003 42.059 -0.067 0.000 1.162 78 L HN 0.585 nan 8.230 nan 0.000 0.435 79 Q N 5.558 125.333 119.800 -0.042 0.000 2.215 79 Q HA 0.394 4.736 4.340 0.004 0.000 0.256 79 Q C -1.891 174.132 176.000 0.039 0.000 0.972 79 Q CA -2.172 53.628 55.803 -0.005 0.000 0.889 79 Q CB 1.021 29.757 28.738 -0.003 0.000 1.281 79 Q HN 0.411 nan 8.270 nan 0.000 0.456 80 P HA -0.175 nan 4.420 nan 0.000 0.219 80 P C 0.747 178.090 177.300 0.073 0.000 1.146 80 P CA 1.276 64.406 63.100 0.049 0.000 0.808 80 P CB 0.356 32.077 31.700 0.035 0.000 0.779 81 E N -1.060 119.191 120.200 0.086 0.000 2.502 81 E HA -0.071 4.281 4.350 0.004 0.000 0.194 81 E C 0.353 177.056 176.600 0.171 0.000 1.062 81 E CA 0.631 57.098 56.400 0.111 0.000 0.867 81 E CB -0.678 29.084 29.700 0.103 0.000 0.888 81 E HN 0.256 nan 8.360 nan 0.000 0.510 82 D N 1.048 121.571 120.400 0.205 0.000 2.340 82 D HA 0.038 4.680 4.640 0.004 0.000 0.220 82 D C 0.537 177.042 176.300 0.342 0.000 1.039 82 D CA -0.124 54.084 54.000 0.346 0.000 0.866 82 D CB -0.005 40.992 40.800 0.328 0.000 0.913 82 D HN 0.170 nan 8.370 nan 0.000 0.523 83 L N 1.106 122.449 121.223 0.202 0.000 2.660 83 L HA 0.230 4.573 4.340 0.004 0.000 0.272 83 L C -0.056 176.878 176.870 0.108 0.000 1.194 83 L CA 0.428 55.361 54.840 0.155 0.000 0.945 83 L CB -0.188 41.927 42.059 0.094 0.000 1.212 83 L HN 0.033 nan 8.230 nan 0.000 0.490 84 A N 2.950 125.826 122.820 0.095 0.000 2.483 84 A HA 0.643 4.966 4.320 0.004 0.000 0.294 84 A C -0.664 176.844 177.584 -0.127 0.000 1.077 84 A CA -0.520 51.449 52.037 -0.114 0.000 0.633 84 A CB 0.717 19.471 19.000 -0.410 0.000 1.318 84 A HN 0.442 nan 8.150 nan 0.000 0.455 85 T N 1.084 115.487 114.554 -0.253 0.000 2.795 85 T HA 0.616 4.969 4.350 0.004 0.000 0.282 85 T C -1.358 173.026 174.700 -0.527 0.000 0.980 85 T CA 0.376 62.301 62.100 -0.292 0.000 1.012 85 T CB 0.178 68.882 68.868 -0.273 0.000 0.936 85 T HN 0.341 nan 8.240 nan 0.000 0.457 86 Y N 1.880 122.016 120.300 -0.273 0.000 2.377 86 Y HA 0.553 5.106 4.550 0.004 0.000 0.339 86 Y C -0.553 175.200 175.900 -0.246 0.000 1.011 86 Y CA -0.927 57.073 58.100 -0.168 0.000 1.093 86 Y CB 1.236 39.624 38.460 -0.120 0.000 1.201 86 Y HN 0.573 nan 8.280 nan 0.000 0.455 87 Y N 1.601 122.085 120.300 0.305 0.000 2.425 87 Y HA 0.505 5.058 4.550 0.004 0.000 0.344 87 Y C 0.147 176.120 175.900 0.122 0.000 0.969 87 Y CA -1.539 56.733 58.100 0.288 0.000 1.052 87 Y CB 1.327 40.056 38.460 0.448 0.000 1.215 87 Y HN 0.786 nan 8.280 nan 0.000 0.451 88 c N 1.781 120.342 118.600 -0.064 0.000 2.362 88 c HA 0.840 5.413 4.570 0.004 0.000 0.363 88 c C -0.509 173.286 174.090 -0.492 0.000 1.220 88 c CA -0.414 55.454 56.329 -0.768 0.000 2.379 88 c CB 1.257 42.956 42.510 -1.352 0.000 2.351 88 c HN 0.923 nan 8.230 nan 0.000 0.582 89 Q N 1.175 120.591 119.800 -0.640 0.000 2.364 89 Q HA 0.347 4.690 4.340 0.004 0.000 0.257 89 Q C -1.546 174.190 176.000 -0.440 0.000 0.956 89 Q CA -0.094 55.340 55.803 -0.615 0.000 0.924 89 Q CB 1.881 30.114 28.738 -0.841 0.000 1.413 89 Q HN 0.970 nan 8.270 nan 0.000 0.418 90 Q N 2.237 121.841 119.800 -0.326 0.000 2.259 90 Q HA 0.327 4.670 4.340 0.004 0.000 0.246 90 Q C -0.784 175.105 176.000 -0.185 0.000 0.920 90 Q CA 0.052 55.702 55.803 -0.255 0.000 0.895 90 Q CB 0.503 29.121 28.738 -0.199 0.000 1.220 90 Q HN 0.679 nan 8.270 nan 0.000 0.439 91 Y N -0.865 119.208 120.300 -0.377 0.000 2.738 91 Y HA 0.415 4.967 4.550 0.003 0.000 0.249 91 Y C 0.269 175.957 175.900 -0.354 0.000 1.153 91 Y CA -0.828 56.847 58.100 -0.709 0.000 1.165 91 Y CB -0.071 37.794 38.460 -0.992 0.000 1.235 91 Y HN 0.769 nan 8.280 nan 0.000 0.559 92 D N 1.209 121.441 120.400 -0.281 0.000 2.144 92 D HA -0.092 4.550 4.640 0.004 0.000 0.200 92 D C 0.136 176.397 176.300 -0.065 0.000 0.978 92 D CA 1.379 55.262 54.000 -0.196 0.000 0.833 92 D CB 0.261 41.059 40.800 -0.003 0.000 0.961 92 D HN 0.377 nan 8.370 nan 0.000 0.470 93 N N -0.476 118.271 118.700 0.079 0.000 2.324 93 N HA 0.202 4.945 4.740 0.004 0.000 0.285 93 N C -1.272 174.360 175.510 0.204 0.000 1.076 93 N CA -0.571 52.548 53.050 0.115 0.000 0.864 93 N CB 1.835 40.355 38.487 0.056 0.000 1.632 93 N HN -0.021 nan 8.380 nan 0.000 0.478 94 L N 2.940 124.203 121.223 0.067 0.000 2.456 94 L HA 0.261 4.603 4.340 0.004 0.000 0.272 94 L C -1.514 175.330 176.870 -0.044 0.000 1.189 94 L CA -1.090 53.674 54.840 -0.126 0.000 0.846 94 L CB -0.024 41.894 42.059 -0.235 0.000 1.111 94 L HN 0.333 nan 8.230 nan 0.000 0.475 95 P HA 0.105 nan 4.420 nan 0.000 0.276 95 P C -1.323 176.013 177.300 0.061 0.000 1.244 95 P CA -0.408 62.637 63.100 -0.091 0.000 0.801 95 P CB 0.462 32.136 31.700 -0.045 0.000 1.006 96 Y N 0.269 120.587 120.300 0.031 0.000 2.359 96 Y HA 0.270 4.823 4.550 0.005 0.000 0.334 96 Y C 1.274 177.208 175.900 0.057 0.000 1.058 96 Y CA -0.604 57.514 58.100 0.030 0.000 1.244 96 Y CB -0.290 38.198 38.460 0.046 0.000 1.187 96 Y HN 0.249 nan 8.280 nan 0.000 0.510 97 T N 1.138 115.789 114.554 0.162 0.000 2.823 97 T HA 0.676 5.029 4.350 0.004 0.000 0.279 97 T C -0.652 174.075 174.700 0.045 0.000 0.998 97 T CA -0.794 61.389 62.100 0.138 0.000 0.994 97 T CB 1.039 69.957 68.868 0.084 0.000 0.960 97 T HN 0.242 nan 8.240 nan 0.000 0.448 98 F N 0.949 120.893 119.950 -0.010 0.000 2.397 98 F HA 0.594 5.124 4.527 0.005 0.000 0.331 98 F C 1.476 177.289 175.800 0.023 0.000 1.090 98 F CA -0.512 57.478 58.000 -0.017 0.000 1.065 98 F CB 1.231 40.159 39.000 -0.119 0.000 1.184 98 F HN 0.939 nan 8.300 nan 0.000 0.499 99 G N 1.236 110.149 108.800 0.188 0.000 2.667 99 G HA2 0.083 4.045 3.960 0.004 0.000 0.250 99 G HA3 0.083 4.045 3.960 0.004 0.000 0.250 99 G C 0.254 175.349 174.900 0.326 0.000 1.212 99 G CA -0.401 44.815 45.100 0.194 0.000 0.874 99 G HN 0.797 nan 8.290 nan 0.000 0.561 100 Q N -0.363 119.587 119.800 0.249 0.000 2.435 100 Q HA 0.289 4.632 4.340 0.004 0.000 0.207 100 Q C 1.264 177.467 176.000 0.339 0.000 0.956 100 Q CA 0.748 56.705 55.803 0.255 0.000 0.917 100 Q CB 0.143 28.975 28.738 0.156 0.000 0.997 100 Q HN 1.072 nan 8.270 nan 0.000 0.497 101 G N -0.259 108.713 108.800 0.287 0.000 2.619 101 G HA2 -0.138 3.825 3.960 0.004 0.000 0.686 101 G HA3 -0.138 3.825 3.960 0.004 0.000 0.686 101 G C -0.716 174.176 174.900 -0.014 0.000 1.256 101 G CA -0.737 44.342 45.100 -0.035 0.000 0.826 101 G HN -0.017 nan 8.290 nan 0.000 0.619 102 T N 1.108 115.618 114.554 -0.074 0.000 2.930 102 T HA 0.479 4.832 4.350 0.004 0.000 0.313 102 T C 0.081 174.809 174.700 0.047 0.000 1.019 102 T CA -0.568 61.560 62.100 0.047 0.000 1.004 102 T CB 1.399 70.349 68.868 0.136 0.000 0.987 102 T HN 0.694 nan 8.240 nan 0.000 0.456 103 K N 3.969 124.391 120.400 0.037 0.000 2.263 103 K HA 0.360 4.682 4.320 0.004 0.000 0.282 103 K C -0.556 176.098 176.600 0.090 0.000 1.089 103 K CA -0.791 55.522 56.287 0.044 0.000 0.907 103 K CB 0.331 32.845 32.500 0.024 0.000 1.148 103 K HN 0.257 nan 8.250 nan 0.000 0.470 104 L N 4.496 125.807 121.223 0.146 0.000 2.290 104 L HA 0.275 4.618 4.340 0.004 0.000 0.284 104 L C -0.726 176.210 176.870 0.110 0.000 1.078 104 L CA 0.209 55.143 54.840 0.156 0.000 0.815 104 L CB 0.869 43.095 42.059 0.278 0.000 1.162 104 L HN 0.636 nan 8.230 nan 0.000 0.435 105 E N 4.537 124.785 120.200 0.079 0.000 2.207 105 E HA 0.566 4.919 4.350 0.004 0.000 0.270 105 E C -0.901 175.733 176.600 0.055 0.000 0.927 105 E CA -0.576 55.861 56.400 0.062 0.000 0.799 105 E CB 2.006 31.733 29.700 0.045 0.000 1.172 105 E HN 0.358 nan 8.360 nan 0.000 0.404 106 I N 1.948 122.548 120.570 0.050 0.000 2.412 106 I HA 0.325 4.498 4.170 0.004 0.000 0.296 106 I C 0.354 176.488 176.117 0.029 0.000 0.987 106 I CA -0.840 60.484 61.300 0.040 0.000 1.180 106 I CB 0.950 38.977 38.000 0.044 0.000 1.340 106 I HN 0.419 nan 8.210 nan 0.000 0.455 107 K N 0.000 120.413 120.400 0.021 0.000 2.780 107 K HA 0.000 4.323 4.320 0.004 0.000 0.191 107 K CA 0.000 56.297 56.287 0.016 0.000 0.838 107 K CB 0.000 32.507 32.500 0.012 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543