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 3ag2_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.716 113.984 115.700 -0.001 0.000 2.998 2 S HA 0.921 5.391 4.470 0.000 0.000 0.321 2 S C 0.265 174.865 174.600 -0.001 0.000 1.171 2 S CA 0.218 58.418 58.200 -0.001 0.000 0.882 2 S CB 0.977 64.177 63.200 -0.001 0.000 1.301 2 S HN 2.339 nan 8.310 nan 0.000 0.629 3 G N -1.452 107.348 108.800 -0.001 0.000 2.359 3 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 3 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 3 G C -0.274 174.625 174.900 -0.001 0.000 1.293 3 G CA -0.063 45.037 45.100 -0.001 0.000 0.964 3 G HN 1.492 nan 8.290 nan 0.000 0.531 4 G N -2.505 106.295 108.800 -0.001 0.000 3.175 4 G HA2 0.800 4.760 3.960 0.000 0.000 0.153 4 G HA3 0.800 4.760 3.960 0.000 0.000 0.153 4 G C 1.092 175.991 174.900 -0.002 0.000 1.216 4 G CA 0.927 46.026 45.100 -0.001 0.000 0.943 4 G HN 2.543 nan 8.290 nan 0.000 0.611 5 G N -2.450 106.349 108.800 -0.002 0.000 2.184 5 G HA2 -0.070 3.890 3.960 0.000 0.000 0.206 5 G HA3 -0.070 3.890 3.960 0.000 0.000 0.206 5 G C -0.095 174.803 174.900 -0.002 0.000 0.995 5 G CA 0.251 45.350 45.100 -0.002 0.000 0.651 5 G HN 1.271 nan 8.290 nan 0.000 0.511 6 V N 3.260 123.173 119.914 -0.003 0.000 2.370 6 V HA 0.551 4.671 4.120 0.000 0.000 0.283 6 V C -1.108 174.984 176.094 -0.003 0.000 1.023 6 V CA -1.458 60.841 62.300 -0.003 0.000 0.857 6 V CB 1.445 33.266 31.823 -0.003 0.000 0.985 6 V HN 0.278 nan 8.190 nan 0.000 0.443 7 P HA 0.240 nan 4.420 nan 0.000 0.270 7 P C -0.105 177.192 177.300 -0.004 0.000 1.223 7 P CA -0.040 63.057 63.100 -0.004 0.000 0.785 7 P CB 0.455 32.152 31.700 -0.005 0.000 0.923 8 T N -2.541 112.011 114.554 -0.004 0.000 2.936 8 T HA 0.233 4.583 4.350 0.000 0.000 0.282 8 T C 0.819 175.516 174.700 -0.005 0.000 1.003 8 T CA -0.637 61.460 62.100 -0.004 0.000 1.005 8 T CB 0.936 69.802 68.868 -0.003 0.000 1.097 8 T HN 0.175 nan 8.240 nan 0.000 0.532 9 D N 0.210 120.607 120.400 -0.006 0.000 2.123 9 D HA -0.111 4.529 4.640 0.000 0.000 0.196 9 D C 1.864 178.160 176.300 -0.007 0.000 0.992 9 D CA 1.454 55.450 54.000 -0.007 0.000 0.833 9 D CB -0.283 40.513 40.800 -0.008 0.000 0.954 9 D HN 0.806 nan 8.370 nan 0.000 0.455 10 E N 1.442 121.639 120.200 -0.005 0.000 2.097 10 E HA -0.223 4.127 4.350 0.000 0.000 0.196 10 E C 1.738 178.335 176.600 -0.004 0.000 1.000 10 E CA 1.553 57.950 56.400 -0.004 0.000 0.804 10 E CB -0.165 29.534 29.700 -0.002 0.000 0.740 10 E HN 0.364 nan 8.360 nan 0.000 0.454 11 E N -0.606 119.592 120.200 -0.004 0.000 2.107 11 E HA -0.148 4.202 4.350 0.000 0.000 0.191 11 E C 1.934 178.531 176.600 -0.006 0.000 0.982 11 E CA 1.296 57.693 56.400 -0.004 0.000 0.809 11 E CB -0.013 29.685 29.700 -0.004 0.000 0.756 11 E HN 0.349 nan 8.360 nan 0.000 0.459 12 Q N -0.237 119.558 119.800 -0.007 0.000 2.211 12 Q HA 0.255 4.595 4.340 0.000 0.000 0.242 12 Q C -0.168 175.825 176.000 -0.011 0.000 0.825 12 Q CA -0.079 55.719 55.803 -0.008 0.000 0.951 12 Q CB 0.782 29.516 28.738 -0.008 0.000 1.130 12 Q HN 0.128 nan 8.270 nan 0.000 0.496 13 A N 0.602 123.415 122.820 -0.012 0.000 2.483 13 A HA 0.375 4.695 4.320 0.000 0.000 0.238 13 A C 0.131 177.704 177.584 -0.018 0.000 1.070 13 A CA 0.698 52.725 52.037 -0.017 0.000 0.770 13 A CB 0.678 19.667 19.000 -0.017 0.000 1.008 13 A HN 0.272 nan 8.150 nan 0.000 0.497 14 T N -0.018 114.521 114.554 -0.024 0.000 2.804 14 T HA 0.652 5.002 4.350 0.000 0.000 0.290 14 T C 0.721 175.400 174.700 -0.035 0.000 1.099 14 T CA 1.124 63.209 62.100 -0.025 0.000 1.011 14 T CB 0.681 69.537 68.868 -0.020 0.000 1.291 14 T HN 2.595 nan 8.240 nan 0.000 0.523 15 G N 1.157 109.936 108.800 -0.034 0.000 2.581 15 G HA2 -0.253 3.707 3.960 0.000 0.000 0.291 15 G HA3 -0.253 3.707 3.960 0.000 0.000 0.291 15 G C 0.867 175.722 174.900 -0.073 0.000 1.277 15 G CA 0.590 45.662 45.100 -0.047 0.000 0.959 15 G HN 1.143 nan 8.290 nan 0.000 0.554 16 L N 0.821 121.974 121.223 -0.115 0.000 2.131 16 L HA 0.058 4.398 4.340 0.000 0.000 0.210 16 L C 2.656 179.417 176.870 -0.183 0.000 1.092 16 L CA 3.022 57.736 54.840 -0.210 0.000 0.759 16 L CB -0.682 41.206 42.059 -0.286 0.000 0.903 16 L HN 0.819 nan 8.230 nan 0.000 0.435 17 E N -0.533 119.596 120.200 -0.118 0.000 2.058 17 E HA -0.317 4.033 4.350 0.000 0.000 0.194 17 E C 2.421 178.985 176.600 -0.059 0.000 0.997 17 E CA 1.429 57.780 56.400 -0.083 0.000 0.801 17 E CB -0.161 29.504 29.700 -0.057 0.000 0.746 17 E HN 0.490 nan 8.360 nan 0.000 0.450 18 R N 0.380 120.850 120.500 -0.049 0.000 2.075 18 R HA -0.147 4.193 4.340 0.000 0.000 0.232 18 R C 2.193 178.483 176.300 -0.017 0.000 1.126 18 R CA 1.687 57.770 56.100 -0.028 0.000 0.963 18 R CB -0.031 30.256 30.300 -0.023 0.000 0.858 18 R HN 0.246 nan 8.270 nan 0.000 0.435 19 E N -0.307 119.880 120.200 -0.023 0.000 2.070 19 E HA -0.209 4.141 4.350 0.000 0.000 0.197 19 E C 1.986 178.623 176.600 0.062 0.000 1.004 19 E CA 1.778 58.194 56.400 0.027 0.000 0.805 19 E CB -0.046 29.688 29.700 0.058 0.000 0.744 19 E HN 0.175 nan 8.360 nan 0.000 0.451 20 V N 1.515 121.434 119.914 0.008 0.000 2.295 20 V HA -0.283 3.837 4.120 0.000 0.000 0.246 20 V C 2.388 178.505 176.094 0.040 0.000 1.049 20 V CA 1.880 64.213 62.300 0.055 0.000 1.024 20 V CB -0.407 31.410 31.823 -0.010 0.000 0.648 20 V HN 0.353 nan 8.190 nan 0.000 0.447 21 M N -0.577 119.030 119.600 0.011 0.000 2.117 21 M HA -0.181 4.299 4.480 0.000 0.000 0.262 21 M C 2.098 178.408 176.300 0.016 0.000 1.065 21 M CA 2.032 57.338 55.300 0.010 0.000 1.114 21 M CB -0.163 32.436 32.600 -0.002 0.000 1.361 21 M HN 0.266 nan 8.290 nan 0.000 0.408 22 L N 0.045 121.278 121.223 0.017 0.000 2.056 22 L HA -0.127 4.213 4.340 0.000 0.000 0.207 22 L C 2.805 179.689 176.870 0.023 0.000 1.078 22 L CA 1.131 55.980 54.840 0.016 0.000 0.749 22 L CB -1.100 40.964 42.059 0.008 0.000 0.901 22 L HN 0.403 nan 8.230 nan 0.000 0.433 23 A N 0.197 123.041 122.820 0.040 0.000 1.933 23 A HA -0.141 4.179 4.320 0.000 0.000 0.218 23 A C 2.554 180.160 177.584 0.036 0.000 1.175 23 A CA 1.649 53.712 52.037 0.043 0.000 0.628 23 A CB -0.647 18.395 19.000 0.071 0.000 0.814 23 A HN 0.391 nan 8.150 nan 0.000 0.444 24 A N -0.456 122.387 122.820 0.038 0.000 1.902 24 A HA -0.178 4.142 4.320 0.000 0.000 0.217 24 A C 2.232 179.829 177.584 0.021 0.000 1.181 24 A CA 1.661 53.716 52.037 0.030 0.000 0.623 24 A CB -0.486 18.530 19.000 0.028 0.000 0.818 24 A HN 0.517 nan 8.150 nan 0.000 0.443 25 R N -0.252 120.259 120.500 0.018 0.000 2.120 25 R HA -0.077 4.263 4.340 0.000 0.000 0.234 25 R C 1.339 177.648 176.300 0.015 0.000 1.123 25 R CA 1.487 57.596 56.100 0.014 0.000 0.975 25 R CB -0.119 30.188 30.300 0.012 0.000 0.866 25 R HN 0.454 nan 8.270 nan 0.000 0.446 26 K N -0.939 119.472 120.400 0.017 0.000 2.458 26 K HA 0.092 4.412 4.320 0.000 0.000 0.194 26 K C 0.634 177.244 176.600 0.018 0.000 1.024 26 K CA 0.570 56.867 56.287 0.017 0.000 1.108 26 K CB 0.791 33.303 32.500 0.019 0.000 0.846 26 K HN 0.380 nan 8.250 nan 0.000 0.518 27 G N 2.047 110.857 108.800 0.018 0.000 2.153 27 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 27 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 27 G C -0.194 174.717 174.900 0.018 0.000 0.994 27 G CA 0.333 45.444 45.100 0.017 0.000 0.698 27 G HN 0.384 nan 8.290 nan 0.000 0.521 28 Q N -0.812 119.000 119.800 0.021 0.000 2.241 28 Q HA 0.603 4.943 4.340 0.000 0.000 0.262 28 Q C -0.695 175.317 176.000 0.021 0.000 1.014 28 Q CA -0.713 55.100 55.803 0.018 0.000 0.885 28 Q CB 1.423 30.171 28.738 0.017 0.000 1.311 28 Q HN 0.100 nan 8.270 nan 0.000 0.461 29 D N 0.512 120.916 120.400 0.007 0.000 2.739 29 D HA 0.200 4.840 4.640 0.000 0.000 0.335 29 D C -1.862 174.413 176.300 -0.042 0.000 1.216 29 D CA -1.657 52.349 54.000 0.010 0.000 0.808 29 D CB 0.763 41.571 40.800 0.013 0.000 1.121 29 D HN 0.270 nan 8.370 nan 0.000 0.499 30 P HA -0.086 nan 4.420 nan 0.000 0.223 30 P C 0.515 177.485 177.300 -0.549 0.000 1.151 30 P CA 0.603 63.517 63.100 -0.311 0.000 0.787 30 P CB 0.079 31.532 31.700 -0.412 0.000 0.788 31 Y N -0.101 120.199 120.300 0.000 0.000 2.625 31 Y HA 0.243 4.793 4.550 0.000 0.000 0.285 31 Y C 0.701 176.599 175.900 -0.003 0.000 1.168 31 Y CA -0.447 57.651 58.100 -0.003 0.000 1.250 31 Y CB -0.599 37.858 38.460 -0.005 0.000 1.130 31 Y HN -0.103 nan 8.280 nan 0.000 0.526 32 N N 0.587 119.316 118.700 0.049 0.000 2.740 32 N HA -0.246 4.494 4.740 0.000 0.000 0.248 32 N C 0.702 176.244 175.510 0.053 0.000 1.062 32 N CA 0.839 53.911 53.050 0.036 0.000 0.704 32 N CB -1.261 37.240 38.487 0.024 0.000 0.968 32 N HN 0.509 nan 8.380 nan 0.000 0.547 33 I N -0.370 120.238 120.570 0.064 0.000 2.617 33 I HA -0.050 4.120 4.170 0.000 0.000 0.256 33 I C 1.090 177.227 176.117 0.034 0.000 1.167 33 I CA 0.910 62.241 61.300 0.052 0.000 1.469 33 I CB 0.149 38.184 38.000 0.058 0.000 1.098 33 I HN 0.115 nan 8.210 nan 0.000 0.436 34 L N 0.383 121.623 121.223 0.029 0.000 2.334 34 L HA 0.580 4.920 4.340 0.000 0.000 0.272 34 L C 0.180 177.061 176.870 0.018 0.000 1.020 34 L CA -0.914 53.939 54.840 0.022 0.000 0.812 34 L CB 1.501 43.572 42.059 0.020 0.000 1.264 34 L HN -0.075 nan 8.230 nan 0.000 0.439 35 A N 2.939 125.769 122.820 0.016 0.000 2.409 35 A HA 0.521 4.841 4.320 0.000 0.000 0.267 35 A C -2.039 175.554 177.584 0.015 0.000 1.127 35 A CA -0.995 51.050 52.037 0.014 0.000 0.795 35 A CB -0.643 18.364 19.000 0.012 0.000 1.061 35 A HN 0.492 nan 8.150 nan 0.000 0.502 36 P HA 0.233 nan 4.420 nan 0.000 0.268 36 P C -0.582 176.730 177.300 0.021 0.000 1.205 36 P CA -0.238 62.874 63.100 0.021 0.000 0.771 36 P CB 0.564 32.281 31.700 0.030 0.000 0.858 37 K N 1.480 121.890 120.400 0.017 0.000 2.205 37 K HA 0.519 4.839 4.320 0.000 0.000 0.279 37 K C -0.031 176.576 176.600 0.012 0.000 1.027 37 K CA -0.341 55.953 56.287 0.012 0.000 0.932 37 K CB 0.558 33.062 32.500 0.007 0.000 1.032 37 K HN 0.583 nan 8.250 nan 0.000 0.466 38 A N 2.558 125.383 122.820 0.007 0.000 2.407 38 A HA 0.285 4.605 4.320 0.000 0.000 0.248 38 A C 0.368 177.942 177.584 -0.018 0.000 1.082 38 A CA -0.085 51.949 52.037 -0.005 0.000 0.785 38 A CB -0.062 18.933 19.000 -0.008 0.000 1.020 38 A HN 0.895 nan 8.150 nan 0.000 0.489 39 T N -1.210 113.323 114.554 -0.035 0.000 2.865 39 T HA 0.339 4.689 4.350 0.000 0.000 0.302 39 T C 1.394 176.066 174.700 -0.046 0.000 1.078 39 T CA 0.288 62.367 62.100 -0.036 0.000 0.942 39 T CB 0.294 69.137 68.868 -0.041 0.000 1.387 39 T HN 1.263 nan 8.240 nan 0.000 0.557 40 S N -1.145 114.529 115.700 -0.042 0.000 2.522 40 S HA 0.240 4.710 4.470 0.000 0.000 0.227 40 S C 1.906 176.476 174.600 -0.050 0.000 0.986 40 S CA 0.463 58.639 58.200 -0.039 0.000 0.929 40 S CB -1.306 61.874 63.200 -0.033 0.000 0.769 40 S HN 2.107 nan 8.310 nan 0.000 0.529 41 G N 1.749 110.505 108.800 -0.074 0.000 2.179 41 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 41 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 41 G C 0.220 175.119 174.900 -0.003 0.000 1.010 41 G CA 0.630 45.678 45.100 -0.086 0.000 0.736 41 G HN 1.137 nan 8.290 nan 0.000 0.513 42 T N -3.190 111.322 114.554 -0.070 0.000 2.788 42 T HA 0.531 4.881 4.350 0.000 0.000 0.280 42 T C 1.429 175.842 174.700 -0.479 0.000 0.984 42 T CA 0.362 62.358 62.100 -0.172 0.000 0.972 42 T CB 1.556 70.342 68.868 -0.136 0.000 1.039 42 T HN 0.153 nan 8.240 nan 0.000 0.530 43 K N 0.235 120.131 120.400 -0.841 0.000 2.059 43 K HA -0.229 4.091 4.320 0.000 0.000 0.212 43 K C 1.981 178.408 176.600 -0.289 0.000 1.050 43 K CA 2.210 58.065 56.287 -0.721 0.000 0.927 43 K CB -0.192 32.057 32.500 -0.419 0.000 0.714 43 K HN 0.687 nan 8.250 nan 0.000 0.447 44 E N -0.146 119.934 120.200 -0.199 0.000 2.230 44 E HA -0.068 4.282 4.350 0.000 0.000 0.192 44 E C 0.069 176.618 176.600 -0.086 0.000 0.987 44 E CA 0.692 57.027 56.400 -0.109 0.000 0.841 44 E CB 0.246 29.899 29.700 -0.080 0.000 0.783 44 E HN 0.167 nan 8.360 nan 0.000 0.481 45 D N 0.588 120.929 120.400 -0.100 0.000 2.634 45 D HA 0.133 4.773 4.640 0.000 0.000 0.318 45 D C -2.652 173.607 176.300 -0.067 0.000 1.226 45 D CA -2.617 51.342 54.000 -0.067 0.000 0.899 45 D CB 0.513 41.279 40.800 -0.057 0.000 1.025 45 D HN -0.101 nan 8.370 nan 0.000 0.501 46 P HA 0.207 nan 4.420 nan 0.000 0.278 46 P C -0.194 177.079 177.300 -0.045 0.000 1.258 46 P CA -0.609 62.470 63.100 -0.035 0.000 0.811 46 P CB 0.956 32.675 31.700 0.032 0.000 1.063 47 N N 0.823 119.454 118.700 -0.115 0.000 2.513 47 N HA 0.153 4.893 4.740 0.000 0.000 0.268 47 N C -0.545 175.001 175.510 0.060 0.000 1.180 47 N CA -0.096 52.916 53.050 -0.063 0.000 0.948 47 N CB 0.212 38.592 38.487 -0.179 0.000 1.083 47 N HN 0.277 nan 8.380 nan 0.000 0.455 48 L N 2.736 123.999 121.223 0.066 0.000 2.272 48 L HA 0.372 4.712 4.340 0.000 0.000 0.289 48 L C -0.037 176.889 176.870 0.093 0.000 1.032 48 L CA -0.692 54.196 54.840 0.081 0.000 0.810 48 L CB 1.173 43.262 42.059 0.050 0.000 1.205 48 L HN 0.174 nan 8.230 nan 0.000 0.422 49 V N 5.980 125.959 119.914 0.108 0.000 2.304 49 V HA 0.350 4.471 4.120 0.000 0.000 0.278 49 V C -2.060 174.068 176.094 0.057 0.000 1.018 49 V CA -1.614 60.739 62.300 0.088 0.000 0.814 49 V CB 1.497 33.383 31.823 0.104 0.000 1.021 49 V HN 0.601 nan 8.190 nan 0.000 0.440 50 P HA 0.307 nan 4.420 nan 0.000 0.272 50 P C -0.319 176.986 177.300 0.007 0.000 1.223 50 P CA 0.202 63.314 63.100 0.020 0.000 0.784 50 P CB 0.920 32.621 31.700 0.002 0.000 0.923 51 S N 0.541 116.241 115.700 -0.001 0.000 2.547 51 S HA 0.444 4.914 4.470 0.000 0.000 0.270 51 S C 0.316 174.871 174.600 -0.076 0.000 1.150 51 S CA -0.737 57.449 58.200 -0.024 0.000 0.850 51 S CB 0.504 63.706 63.200 0.003 0.000 1.118 51 S HN 0.408 nan 8.310 nan 0.000 0.461 52 I N 1.023 121.518 120.570 -0.126 0.000 3.875 52 I HA 0.363 4.534 4.170 0.000 0.000 0.329 52 I C 0.479 176.332 176.117 -0.440 0.000 1.295 52 I CA -0.108 61.045 61.300 -0.244 0.000 1.129 52 I CB -0.348 37.555 38.000 -0.162 0.000 1.008 52 I HN 0.570 nan 8.210 nan 0.000 0.413 53 T N -3.232 111.161 114.554 -0.268 0.000 2.626 53 T HA 0.376 4.726 4.350 0.000 0.000 0.279 53 T C 0.377 175.069 174.700 -0.013 0.000 0.983 53 T CA -0.704 61.276 62.100 -0.201 0.000 1.059 53 T CB 0.896 69.732 68.868 -0.054 0.000 1.396 53 T HN -0.037 nan 8.240 nan 0.000 0.519 54 N N 1.207 119.957 118.700 0.084 0.000 2.322 54 N HA 0.191 4.931 4.740 0.000 0.000 0.194 54 N C -0.146 175.420 175.510 0.094 0.000 1.126 54 N CA 0.058 53.184 53.050 0.126 0.000 0.845 54 N CB -0.012 38.564 38.487 0.149 0.000 0.976 54 N HN 0.673 nan 8.380 nan 0.000 0.475 55 K N -0.956 119.480 120.400 0.060 0.000 2.575 55 K HA 0.548 4.868 4.320 0.000 0.000 0.279 55 K C -1.190 175.534 176.600 0.207 0.000 0.969 55 K CA -0.951 55.367 56.287 0.051 0.000 0.868 55 K CB 2.515 34.907 32.500 -0.179 0.000 1.457 55 K HN -0.184 nan 8.250 nan 0.000 0.426 56 R N 1.734 122.378 120.500 0.239 0.000 2.604 56 R HA 0.400 4.740 4.340 0.000 0.000 0.270 56 R C -1.307 174.928 176.300 -0.107 0.000 1.052 56 R CA -0.663 55.506 56.100 0.115 0.000 0.902 56 R CB 1.612 31.919 30.300 0.011 0.000 1.233 56 R HN 0.752 nan 8.270 nan 0.000 0.455 57 I N 3.705 123.990 120.570 -0.475 0.000 2.529 57 I HA 0.159 4.329 4.170 0.000 0.000 0.284 57 I C -0.115 175.736 176.117 -0.444 0.000 1.082 57 I CA -0.377 60.512 61.300 -0.686 0.000 1.406 57 I CB 1.498 38.958 38.000 -0.900 0.000 1.405 57 I HN 0.253 nan 8.210 nan 0.000 0.548 58 V N 5.382 124.922 119.914 -0.623 0.000 2.483 58 V HA 0.570 4.690 4.120 0.000 0.000 0.295 58 V C 0.502 176.211 176.094 -0.642 0.000 1.035 58 V CA -0.501 61.370 62.300 -0.714 0.000 0.896 58 V CB 1.696 32.767 31.823 -1.254 0.000 0.986 58 V HN 0.888 nan 8.190 nan 0.000 0.447 59 G N 2.046 110.549 108.800 -0.495 0.000 2.372 59 G HA2 0.479 4.439 3.960 0.000 0.000 0.323 59 G HA3 0.479 4.439 3.960 0.000 0.000 0.323 59 G C -0.851 173.659 174.900 -0.650 0.000 1.152 59 G CA -0.334 44.205 45.100 -0.934 0.000 0.906 59 G HN 0.819 nan 8.290 nan 0.000 0.460 60 C N 4.739 123.726 119.300 -0.522 0.000 2.281 60 C HA 0.569 5.029 4.460 0.000 0.000 0.323 60 C C 0.337 175.199 174.990 -0.212 0.000 1.270 60 C CA -0.961 57.936 59.018 -0.202 0.000 1.559 60 C CB -1.136 26.639 27.740 0.059 0.000 2.239 60 C HN 0.587 nan 8.230 nan 0.000 0.488 61 I N 7.666 128.144 120.570 -0.154 0.000 2.260 61 I HA 0.140 4.310 4.170 0.000 0.000 0.297 61 I C 1.291 177.381 176.117 -0.044 0.000 1.143 61 I CA -0.249 60.982 61.300 -0.115 0.000 1.271 61 I CB 0.327 38.270 38.000 -0.096 0.000 1.461 61 I HN 0.767 nan 8.210 nan 0.000 0.530 62 C N 3.619 122.898 119.300 -0.035 0.000 2.429 62 C HA -0.074 4.386 4.460 0.000 0.000 0.277 62 C C 1.213 176.201 174.990 -0.004 0.000 1.262 62 C CA 0.662 59.679 59.018 -0.002 0.000 1.733 62 C CB -1.002 26.735 27.740 -0.004 0.000 2.010 62 C HN 0.646 nan 8.230 nan 0.000 0.483 63 E N -0.150 120.042 120.200 -0.013 0.000 2.288 63 E HA 0.254 4.604 4.350 0.000 0.000 0.268 63 E C -0.700 175.891 176.600 -0.014 0.000 0.885 63 E CA -0.482 55.911 56.400 -0.010 0.000 0.767 63 E CB 1.173 30.868 29.700 -0.009 0.000 1.220 63 E HN 0.298 nan 8.360 nan 0.000 0.427 64 E N 1.922 122.116 120.200 -0.010 0.000 2.558 64 E HA -0.160 4.190 4.350 0.000 0.000 0.255 64 E C -0.591 176.003 176.600 -0.011 0.000 0.968 64 E CA 0.759 57.152 56.400 -0.010 0.000 0.939 64 E CB 0.136 29.832 29.700 -0.007 0.000 0.921 64 E HN 0.482 nan 8.360 nan 0.000 0.477 65 D N 1.578 121.970 120.400 -0.012 0.000 2.876 65 D HA -0.173 4.467 4.640 0.000 0.000 0.196 65 D C -0.590 175.703 176.300 -0.012 0.000 1.014 65 D CA 0.545 54.539 54.000 -0.010 0.000 1.012 65 D CB -1.087 39.710 40.800 -0.006 0.000 1.080 65 D HN 0.446 nan 8.370 nan 0.000 0.438 66 N N 0.298 118.987 118.700 -0.019 0.000 2.492 66 N HA 0.142 4.882 4.740 0.000 0.000 0.260 66 N C 1.348 176.845 175.510 -0.021 0.000 1.215 66 N CA 0.825 53.862 53.050 -0.021 0.000 0.923 66 N CB 0.937 39.405 38.487 -0.032 0.000 1.092 66 N HN 0.165 nan 8.380 nan 0.000 0.448 67 S N -0.722 114.971 115.700 -0.012 0.000 2.478 67 S HA 0.028 4.498 4.470 0.000 0.000 0.222 67 S C 0.610 175.206 174.600 -0.005 0.000 1.008 67 S CA 0.110 58.308 58.200 -0.004 0.000 0.928 67 S CB -0.039 63.165 63.200 0.006 0.000 0.781 67 S HN 0.441 nan 8.310 nan 0.000 0.518 68 T N 3.377 117.922 114.554 -0.015 0.000 2.737 68 T HA 0.486 4.836 4.350 0.000 0.000 0.296 68 T C -0.288 174.359 174.700 -0.089 0.000 0.922 68 T CA -0.302 61.787 62.100 -0.019 0.000 1.079 68 T CB 1.066 69.928 68.868 -0.011 0.000 0.892 68 T HN 0.071 nan 8.240 nan 0.000 0.514 69 V N 5.266 125.090 119.914 -0.151 0.000 2.539 69 V HA 0.396 4.516 4.120 0.000 0.000 0.292 69 V C 0.131 175.891 176.094 -0.557 0.000 1.045 69 V CA -0.965 61.076 62.300 -0.433 0.000 0.945 69 V CB 1.420 32.829 31.823 -0.690 0.000 0.993 69 V HN 0.691 nan 8.190 nan 0.000 0.464 70 I N 3.389 123.643 120.570 -0.527 0.000 2.339 70 I HA 0.369 4.539 4.170 0.000 0.000 0.290 70 I C -0.643 175.275 176.117 -0.331 0.000 0.994 70 I CA -0.617 60.528 61.300 -0.260 0.000 1.191 70 I CB 1.148 39.121 38.000 -0.045 0.000 1.343 70 I HN 0.677 nan 8.210 nan 0.000 0.458 71 W N 8.119 129.434 121.300 0.025 0.000 2.573 71 W HA 0.644 5.304 4.660 0.000 0.000 0.326 71 W C -0.389 176.121 176.519 -0.015 0.000 1.049 71 W CA -0.579 56.686 57.345 -0.133 0.000 1.220 71 W CB 1.509 30.867 29.460 -0.169 0.000 1.373 71 W HN 0.354 nan 8.180 nan 0.000 0.507 72 F N -0.531 119.438 119.950 0.031 0.000 2.719 72 F HA 0.557 5.084 4.527 0.000 0.000 0.309 72 F C -1.369 174.396 175.800 -0.058 0.000 1.138 72 F CA -2.460 55.548 58.000 0.014 0.000 0.943 72 F CB 0.716 39.744 39.000 0.046 0.000 1.304 72 F HN 0.254 nan 8.300 nan 0.000 0.445 73 W N 2.996 124.365 121.300 0.114 0.000 2.287 73 W HA 0.592 5.252 4.660 0.000 0.000 0.313 73 W C -0.676 175.830 176.519 -0.021 0.000 1.267 73 W CA -0.595 56.700 57.345 -0.084 0.000 1.201 73 W CB 1.563 30.942 29.460 -0.135 0.000 1.196 73 W HN 0.527 nan 8.180 nan 0.000 0.536 74 L N 5.781 127.084 121.223 0.134 0.000 2.272 74 L HA 0.352 4.692 4.340 0.000 0.000 0.289 74 L C -0.295 176.593 176.870 0.029 0.000 1.032 74 L CA -0.347 54.592 54.840 0.165 0.000 0.810 74 L CB -0.017 42.101 42.059 0.099 0.000 1.205 74 L HN 0.358 nan 8.230 nan 0.000 0.422 75 H N 3.445 122.644 119.070 0.214 0.000 2.479 75 H HA 0.239 4.795 4.556 0.000 0.000 0.335 75 H C -0.504 174.898 175.328 0.124 0.000 1.142 75 H CA -0.838 55.297 56.048 0.145 0.000 1.234 75 H CB 1.562 31.387 29.762 0.104 0.000 1.503 75 H HN 0.550 nan 8.280 nan 0.000 0.510 76 K N 1.229 121.759 120.400 0.217 0.000 2.511 76 K HA 0.190 4.510 4.320 0.000 0.000 0.280 76 K C 0.409 177.095 176.600 0.143 0.000 1.008 76 K CA 0.920 57.301 56.287 0.157 0.000 1.050 76 K CB 0.091 32.672 32.500 0.136 0.000 0.889 76 K HN 0.944 nan 8.250 nan 0.000 0.484 77 G N 2.648 111.519 108.800 0.118 0.000 2.236 77 G HA2 -0.154 3.806 3.960 0.000 0.000 0.231 77 G HA3 -0.154 3.806 3.960 0.000 0.000 0.231 77 G C -1.184 173.775 174.900 0.099 0.000 1.334 77 G CA -0.703 44.453 45.100 0.094 0.000 1.137 77 G HN 0.652 nan 8.290 nan 0.000 0.482 78 E N 0.721 120.975 120.200 0.091 0.000 2.398 78 E HA 0.475 4.825 4.350 0.000 0.000 0.263 78 E C 1.015 177.691 176.600 0.127 0.000 1.046 78 E CA 0.147 56.603 56.400 0.092 0.000 0.908 78 E CB 0.905 30.651 29.700 0.076 0.000 0.963 78 E HN 1.014 nan 8.360 nan 0.000 0.431 79 A N 3.740 126.643 122.820 0.138 0.000 2.565 79 A HA -0.060 4.260 4.320 0.000 0.000 0.237 79 A C -0.088 177.609 177.584 0.189 0.000 1.053 79 A CA 0.579 52.729 52.037 0.189 0.000 0.755 79 A CB 0.230 19.360 19.000 0.215 0.000 0.980 79 A HN 0.611 nan 8.150 nan 0.000 0.506 80 Q N 0.649 120.574 119.800 0.209 0.000 2.241 80 Q HA 0.562 4.902 4.340 0.000 0.000 0.262 80 Q C -0.490 175.538 176.000 0.047 0.000 1.014 80 Q CA -0.680 55.199 55.803 0.126 0.000 0.885 80 Q CB 1.770 30.608 28.738 0.168 0.000 1.311 80 Q HN 0.777 nan 8.270 nan 0.000 0.461 81 R N -0.055 120.356 120.500 -0.149 0.000 2.664 81 R HA 0.388 4.728 4.340 0.000 0.000 0.286 81 R C -0.669 175.425 176.300 -0.344 0.000 0.967 81 R CA -0.736 55.208 56.100 -0.260 0.000 0.933 81 R CB 1.449 31.523 30.300 -0.377 0.000 1.146 81 R HN 0.652 nan 8.270 nan 0.000 0.468 82 C N 4.345 123.541 119.300 -0.175 0.000 2.596 82 C HA 0.113 4.573 4.460 0.000 0.000 0.414 82 C C -0.950 173.870 174.990 -0.283 0.000 1.396 82 C CA -1.416 57.421 59.018 -0.303 0.000 1.698 82 C CB -0.009 27.817 27.740 0.143 0.000 2.572 82 C HN 0.661 nan 8.230 nan 0.000 0.604 83 P HA -0.049 nan 4.420 nan 0.000 0.234 83 P C 1.263 178.507 177.300 -0.093 0.000 1.167 83 P CA 1.290 64.282 63.100 -0.181 0.000 0.763 83 P CB 0.070 31.688 31.700 -0.137 0.000 0.835 84 S N -0.476 115.185 115.700 -0.066 0.000 2.517 84 S HA -0.030 4.440 4.470 0.000 0.000 0.228 84 S C 1.791 176.374 174.600 -0.028 0.000 1.060 84 S CA 0.973 59.154 58.200 -0.032 0.000 0.937 84 S CB -0.739 62.453 63.200 -0.014 0.000 0.840 84 S HN 0.330 nan 8.310 nan 0.000 0.546 85 C N 0.193 119.481 119.300 -0.019 0.000 3.183 85 C HA 0.740 5.200 4.460 0.000 0.000 0.285 85 C C 1.893 176.865 174.990 -0.029 0.000 1.313 85 C CA 0.039 59.050 59.018 -0.013 0.000 1.711 85 C CB -0.594 27.151 27.740 0.007 0.000 2.135 85 C HN 0.901 nan 8.230 nan 0.000 0.651 86 G N 2.020 110.780 108.800 -0.067 0.000 2.175 86 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 86 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 86 G C 0.236 175.032 174.900 -0.172 0.000 0.979 86 G CA 1.175 46.195 45.100 -0.133 0.000 0.663 86 G HN 1.296 nan 8.290 nan 0.000 0.533 87 T N -1.502 113.018 114.554 -0.056 0.000 2.900 87 T HA 0.495 4.845 4.350 0.000 0.000 0.307 87 T C 0.253 174.864 174.700 -0.147 0.000 1.065 87 T CA 0.105 62.170 62.100 -0.059 0.000 1.105 87 T CB 1.100 69.928 68.868 -0.065 0.000 0.979 87 T HN 0.373 nan 8.240 nan 0.000 0.544 88 H N 0.823 119.776 119.070 -0.195 0.000 2.467 88 H HA 0.556 5.112 4.556 0.000 0.000 0.331 88 H C -0.993 174.170 175.328 -0.275 0.000 1.120 88 H CA -0.198 55.790 56.048 -0.100 0.000 1.270 88 H CB 0.809 30.537 29.762 -0.056 0.000 1.466 88 H HN 0.670 nan 8.280 nan 0.000 0.504 89 Y N 0.540 120.959 120.300 0.197 0.000 2.512 89 Y HA 0.384 4.934 4.550 0.000 0.000 0.348 89 Y C -0.163 175.833 175.900 0.160 0.000 0.990 89 Y CA -0.957 57.247 58.100 0.173 0.000 1.033 89 Y CB 2.022 40.609 38.460 0.212 0.000 1.259 89 Y HN 0.417 nan 8.280 nan 0.000 0.461 90 K N 2.331 122.886 120.400 0.258 0.000 2.443 90 K HA 0.522 4.842 4.320 0.000 0.000 0.252 90 K C -1.808 174.890 176.600 0.163 0.000 0.933 90 K CA -0.885 55.517 56.287 0.192 0.000 0.792 90 K CB 1.662 34.240 32.500 0.129 0.000 1.185 90 K HN 0.623 nan 8.250 nan 0.000 0.425 91 L N 4.669 125.983 121.223 0.153 0.000 2.380 91 L HA 0.252 4.592 4.340 0.000 0.000 0.273 91 L C -0.637 176.294 176.870 0.102 0.000 1.138 91 L CA 0.069 54.983 54.840 0.123 0.000 0.832 91 L CB 1.375 43.510 42.059 0.125 0.000 1.124 91 L HN 0.423 nan 8.230 nan 0.000 0.454 92 V N 4.170 124.135 119.914 0.085 0.000 2.276 92 V HA 0.583 4.703 4.120 0.000 0.000 0.268 92 V C -2.495 173.646 176.094 0.078 0.000 1.032 92 V CA -1.736 60.608 62.300 0.074 0.000 0.810 92 V CB 0.324 32.182 31.823 0.058 0.000 1.060 92 V HN 0.682 nan 8.190 nan 0.000 0.446 93 P HA 0.399 nan 4.420 nan 0.000 0.271 93 P C -0.454 176.951 177.300 0.175 0.000 1.244 93 P CA 0.492 63.686 63.100 0.158 0.000 0.793 93 P CB 0.114 31.996 31.700 0.303 0.000 0.984 94 H N -1.721 117.358 119.070 0.015 0.000 4.850 94 H HA -0.134 4.422 4.556 0.000 0.000 0.264 94 H C 0.575 175.906 175.328 0.004 0.000 0.536 94 H CA 0.863 56.917 56.048 0.010 0.000 0.699 94 H CB -0.959 28.809 29.762 0.010 0.000 0.876 94 H HN 0.489 nan 8.280 nan 0.000 0.309 95 Q N -0.992 118.860 119.800 0.086 0.000 3.895 95 Q HA -0.175 4.165 4.340 0.000 0.000 0.273 95 Q C 1.644 177.670 176.000 0.044 0.000 1.833 95 Q CA 2.295 58.137 55.803 0.065 0.000 0.832 95 Q CB -1.438 27.333 28.738 0.055 0.000 1.842 95 Q HN 1.088 nan 8.270 nan 0.000 0.537 96 L N -2.133 119.114 121.223 0.039 0.000 3.449 96 L HA -0.306 4.034 4.340 0.000 0.000 0.077 96 L C 0.134 177.036 176.870 0.053 0.000 4.433 96 L CA 2.354 57.193 54.840 -0.002 0.000 0.491 96 L CB -1.399 40.589 42.059 -0.118 0.000 3.547 96 L HN 1.039 nan 8.230 nan 0.000 0.760 97 A N -0.210 122.650 122.820 0.067 0.000 2.316 97 A HA 0.531 4.851 4.320 0.000 0.000 0.284 97 A C -0.061 177.651 177.584 0.212 0.000 1.115 97 A CA 0.052 52.142 52.037 0.088 0.000 0.812 97 A CB 0.063 19.102 19.000 0.065 0.000 1.064 97 A HN 0.550 nan 8.150 nan 0.000 0.489 98 H N 0.000 119.083 119.070 0.021 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.060 56.048 0.020 0.000 1.023 98 H CB 0.000 29.773 29.762 0.018 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496