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 2eik_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 -1.545 114.155 115.700 -0.001 0.000 2.671 2 S HA 0.900 5.370 4.470 0.000 0.000 0.277 2 S C -0.059 174.541 174.600 -0.001 0.000 1.165 2 S CA 0.194 58.393 58.200 -0.001 0.000 0.822 2 S CB 1.356 64.555 63.200 -0.001 0.000 1.150 2 S HN 2.174 nan 8.310 nan 0.000 0.479 3 G N -0.999 107.800 108.800 -0.001 0.000 2.348 3 G HA2 0.655 4.615 3.960 0.000 0.000 0.296 3 G HA3 0.655 4.615 3.960 0.000 0.000 0.296 3 G C -0.333 174.566 174.900 -0.001 0.000 1.258 3 G CA -0.020 45.080 45.100 -0.001 0.000 0.868 3 G HN 1.385 nan 8.290 nan 0.000 0.488 4 G N -2.627 106.172 108.800 -0.001 0.000 3.264 4 G HA2 0.669 4.629 3.960 0.000 0.000 0.168 4 G HA3 0.669 4.629 3.960 0.000 0.000 0.168 4 G C 0.937 175.836 174.900 -0.002 0.000 1.145 4 G CA 0.781 45.880 45.100 -0.001 0.000 0.855 4 G HN 2.389 nan 8.290 nan 0.000 0.629 5 G N -2.240 106.559 108.800 -0.002 0.000 2.176 5 G HA2 -0.088 3.872 3.960 0.000 0.000 0.232 5 G HA3 -0.088 3.872 3.960 0.000 0.000 0.232 5 G C -0.053 174.845 174.900 -0.002 0.000 0.986 5 G CA 0.314 45.413 45.100 -0.002 0.000 0.643 5 G HN 1.326 nan 8.290 nan 0.000 0.522 6 V N 3.584 123.496 119.914 -0.002 0.000 2.347 6 V HA 0.516 4.636 4.120 0.000 0.000 0.280 6 V C -0.850 175.242 176.094 -0.003 0.000 1.021 6 V CA -1.360 60.938 62.300 -0.003 0.000 0.847 6 V CB 1.450 33.271 31.823 -0.003 0.000 0.990 6 V HN 0.330 nan 8.190 nan 0.000 0.444 7 P HA 0.203 nan 4.420 nan 0.000 0.269 7 P C -0.168 177.129 177.300 -0.004 0.000 1.217 7 P CA 0.009 63.107 63.100 -0.004 0.000 0.783 7 P CB 0.599 32.296 31.700 -0.004 0.000 0.898 8 T N -2.691 111.860 114.554 -0.004 0.000 2.948 8 T HA 0.236 4.586 4.350 0.000 0.000 0.285 8 T C 0.818 175.515 174.700 -0.005 0.000 1.019 8 T CA -0.638 61.459 62.100 -0.004 0.000 1.013 8 T CB 1.131 69.997 68.868 -0.003 0.000 1.117 8 T HN 0.177 nan 8.240 nan 0.000 0.533 9 D N 0.149 120.545 120.400 -0.006 0.000 2.117 9 D HA -0.096 4.544 4.640 0.000 0.000 0.197 9 D C 1.849 178.145 176.300 -0.007 0.000 0.987 9 D CA 1.372 55.368 54.000 -0.007 0.000 0.829 9 D CB -0.218 40.578 40.800 -0.008 0.000 0.961 9 D HN 0.816 nan 8.370 nan 0.000 0.460 10 E N 1.348 121.545 120.200 -0.005 0.000 2.097 10 E HA -0.212 4.138 4.350 0.000 0.000 0.196 10 E C 1.612 178.209 176.600 -0.004 0.000 1.000 10 E CA 1.529 57.927 56.400 -0.004 0.000 0.804 10 E CB -0.080 29.618 29.700 -0.002 0.000 0.740 10 E HN 0.416 nan 8.360 nan 0.000 0.454 11 E N -0.750 119.447 120.200 -0.004 0.000 2.250 11 E HA -0.047 4.303 4.350 0.000 0.000 0.192 11 E C 1.894 178.491 176.600 -0.005 0.000 0.986 11 E CA 0.750 57.147 56.400 -0.004 0.000 0.849 11 E CB 0.059 29.757 29.700 -0.003 0.000 0.797 11 E HN 0.277 nan 8.360 nan 0.000 0.482 12 Q N 0.258 120.054 119.800 -0.006 0.000 2.280 12 Q HA 0.248 4.588 4.340 0.000 0.000 0.244 12 Q C 0.049 176.043 176.000 -0.011 0.000 0.847 12 Q CA -0.095 55.703 55.803 -0.008 0.000 0.945 12 Q CB 0.787 29.521 28.738 -0.007 0.000 1.115 12 Q HN 0.135 nan 8.270 nan 0.000 0.513 13 A N 0.594 123.407 122.820 -0.012 0.000 2.531 13 A HA 0.324 4.644 4.320 0.000 0.000 0.236 13 A C 0.164 177.737 177.584 -0.018 0.000 1.062 13 A CA 0.740 52.767 52.037 -0.016 0.000 0.760 13 A CB 0.556 19.546 19.000 -0.017 0.000 0.995 13 A HN 0.244 nan 8.150 nan 0.000 0.501 14 T N 0.294 114.834 114.554 -0.023 0.000 2.696 14 T HA 0.657 5.007 4.350 0.000 0.000 0.291 14 T C 0.798 175.478 174.700 -0.034 0.000 1.095 14 T CA 1.134 63.220 62.100 -0.023 0.000 1.026 14 T CB 0.626 69.483 68.868 -0.019 0.000 1.390 14 T HN 2.588 nan 8.240 nan 0.000 0.513 15 G N 1.095 109.875 108.800 -0.033 0.000 2.602 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.306 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.306 15 G C 0.888 175.744 174.900 -0.074 0.000 1.301 15 G CA 0.663 45.736 45.100 -0.046 0.000 0.974 15 G HN 1.156 nan 8.290 nan 0.000 0.547 16 L N 0.932 122.085 121.223 -0.117 0.000 2.131 16 L HA 0.080 4.420 4.340 0.000 0.000 0.210 16 L C 2.648 179.406 176.870 -0.187 0.000 1.092 16 L CA 2.997 57.708 54.840 -0.215 0.000 0.759 16 L CB -0.654 41.233 42.059 -0.287 0.000 0.903 16 L HN 0.809 nan 8.230 nan 0.000 0.435 17 E N -0.546 119.584 120.200 -0.118 0.000 2.058 17 E HA -0.308 4.042 4.350 0.000 0.000 0.194 17 E C 2.414 178.978 176.600 -0.060 0.000 0.997 17 E CA 1.307 57.657 56.400 -0.083 0.000 0.801 17 E CB -0.146 29.520 29.700 -0.057 0.000 0.746 17 E HN 0.485 nan 8.360 nan 0.000 0.450 18 R N 0.401 120.871 120.500 -0.050 0.000 2.081 18 R HA -0.151 4.189 4.340 0.000 0.000 0.235 18 R C 2.196 178.485 176.300 -0.018 0.000 1.131 18 R CA 1.756 57.839 56.100 -0.028 0.000 0.960 18 R CB -0.023 30.264 30.300 -0.022 0.000 0.856 18 R HN 0.241 nan 8.270 nan 0.000 0.436 19 E N -0.342 119.842 120.200 -0.027 0.000 2.058 19 E HA -0.186 4.164 4.350 0.000 0.000 0.194 19 E C 1.985 178.618 176.600 0.055 0.000 0.997 19 E CA 1.642 58.055 56.400 0.022 0.000 0.801 19 E CB -0.016 29.709 29.700 0.041 0.000 0.746 19 E HN 0.161 nan 8.360 nan 0.000 0.450 20 V N 1.529 121.443 119.914 -0.000 0.000 2.392 20 V HA -0.293 3.827 4.120 0.000 0.000 0.249 20 V C 2.339 178.455 176.094 0.038 0.000 1.059 20 V CA 1.807 64.135 62.300 0.048 0.000 1.051 20 V CB -0.383 31.427 31.823 -0.022 0.000 0.658 20 V HN 0.352 nan 8.190 nan 0.000 0.455 21 M N -0.751 118.855 119.600 0.010 0.000 2.099 21 M HA -0.138 4.342 4.480 0.000 0.000 0.262 21 M C 2.111 178.419 176.300 0.013 0.000 1.067 21 M CA 1.971 57.275 55.300 0.008 0.000 1.124 21 M CB -0.115 32.483 32.600 -0.003 0.000 1.353 21 M HN 0.251 nan 8.290 nan 0.000 0.410 22 L N 0.057 121.288 121.223 0.013 0.000 2.056 22 L HA -0.138 4.202 4.340 0.000 0.000 0.207 22 L C 2.773 179.652 176.870 0.014 0.000 1.078 22 L CA 1.147 55.992 54.840 0.010 0.000 0.749 22 L CB -1.076 40.985 42.059 0.004 0.000 0.901 22 L HN 0.401 nan 8.230 nan 0.000 0.433 23 A N 0.199 123.037 122.820 0.031 0.000 1.902 23 A HA -0.139 4.181 4.320 0.000 0.000 0.217 23 A C 2.533 180.133 177.584 0.027 0.000 1.181 23 A CA 1.635 53.691 52.037 0.031 0.000 0.623 23 A CB -0.640 18.399 19.000 0.065 0.000 0.818 23 A HN 0.391 nan 8.150 nan 0.000 0.443 24 A N -0.544 122.295 122.820 0.033 0.000 1.972 24 A HA -0.147 4.173 4.320 0.000 0.000 0.219 24 A C 2.213 179.807 177.584 0.016 0.000 1.169 24 A CA 1.636 53.688 52.037 0.025 0.000 0.635 24 A CB -0.449 18.566 19.000 0.025 0.000 0.810 24 A HN 0.545 nan 8.150 nan 0.000 0.446 25 R N -0.125 120.383 120.500 0.013 0.000 2.092 25 R HA -0.034 4.306 4.340 0.000 0.000 0.231 25 R C 1.430 177.735 176.300 0.008 0.000 1.119 25 R CA 1.429 57.535 56.100 0.009 0.000 0.970 25 R CB -0.132 30.172 30.300 0.006 0.000 0.864 25 R HN 0.428 nan 8.270 nan 0.000 0.440 26 K N -0.830 119.574 120.400 0.007 0.000 2.487 26 K HA 0.087 4.407 4.320 0.000 0.000 0.192 26 K C 0.533 177.138 176.600 0.008 0.000 1.027 26 K CA 0.562 56.852 56.287 0.006 0.000 1.054 26 K CB 0.644 33.146 32.500 0.002 0.000 0.824 26 K HN 0.448 nan 8.250 nan 0.000 0.510 27 G N 1.858 110.664 108.800 0.010 0.000 2.143 27 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 27 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 27 G C -0.249 174.658 174.900 0.011 0.000 0.991 27 G CA 0.153 45.260 45.100 0.011 0.000 0.689 27 G HN 0.369 nan 8.290 nan 0.000 0.522 28 Q N -0.758 119.049 119.800 0.011 0.000 2.204 28 Q HA 0.615 4.955 4.340 0.000 0.000 0.254 28 Q C -0.708 175.299 176.000 0.013 0.000 0.981 28 Q CA -0.674 55.134 55.803 0.008 0.000 0.897 28 Q CB 1.432 30.171 28.738 0.001 0.000 1.273 28 Q HN 0.119 nan 8.270 nan 0.000 0.464 29 D N 0.416 120.816 120.400 0.000 0.000 2.656 29 D HA 0.194 4.834 4.640 0.000 0.000 0.303 29 D C -1.860 174.411 176.300 -0.047 0.000 1.199 29 D CA -1.543 52.460 54.000 0.005 0.000 0.797 29 D CB 0.791 41.597 40.800 0.011 0.000 1.170 29 D HN 0.268 nan 8.370 nan 0.000 0.509 30 P HA -0.101 nan 4.420 nan 0.000 0.223 30 P C 0.432 177.377 177.300 -0.591 0.000 1.151 30 P CA 0.636 63.531 63.100 -0.341 0.000 0.787 30 P CB 0.095 31.548 31.700 -0.412 0.000 0.788 31 Y N 0.187 120.487 120.300 -0.001 0.000 2.625 31 Y HA 0.237 4.787 4.550 0.000 0.000 0.285 31 Y C 0.687 176.585 175.900 -0.003 0.000 1.168 31 Y CA -0.550 57.548 58.100 -0.003 0.000 1.250 31 Y CB -0.719 37.738 38.460 -0.005 0.000 1.130 31 Y HN -0.089 nan 8.280 nan 0.000 0.526 32 N N 0.880 119.604 118.700 0.039 0.000 2.714 32 N HA -0.261 4.479 4.740 0.000 0.000 0.252 32 N C 0.748 176.287 175.510 0.049 0.000 1.014 32 N CA 0.912 53.981 53.050 0.032 0.000 0.735 32 N CB -1.117 37.380 38.487 0.016 0.000 0.924 32 N HN 0.541 nan 8.380 nan 0.000 0.540 33 I N -0.431 120.175 120.570 0.059 0.000 2.716 33 I HA -0.031 4.139 4.170 0.000 0.000 0.259 33 I C 1.120 177.255 176.117 0.030 0.000 1.172 33 I CA 0.865 62.194 61.300 0.048 0.000 1.478 33 I CB 0.167 38.200 38.000 0.055 0.000 1.104 33 I HN 0.136 nan 8.210 nan 0.000 0.439 34 L N 0.369 121.607 121.223 0.026 0.000 2.334 34 L HA 0.587 4.927 4.340 0.000 0.000 0.270 34 L C 0.102 176.980 176.870 0.015 0.000 1.018 34 L CA -0.863 53.988 54.840 0.018 0.000 0.811 34 L CB 1.452 43.521 42.059 0.017 0.000 1.271 34 L HN -0.080 nan 8.230 nan 0.000 0.443 35 A N 2.743 125.570 122.820 0.012 0.000 2.309 35 A HA 0.587 4.907 4.320 0.000 0.000 0.290 35 A C -2.045 175.545 177.584 0.011 0.000 1.206 35 A CA -1.109 50.934 52.037 0.010 0.000 0.850 35 A CB -0.471 18.533 19.000 0.007 0.000 1.118 35 A HN 0.505 nan 8.150 nan 0.000 0.523 36 P HA 0.255 nan 4.420 nan 0.000 0.271 36 P C -0.666 176.644 177.300 0.018 0.000 1.218 36 P CA -0.258 62.853 63.100 0.017 0.000 0.780 36 P CB 0.746 32.461 31.700 0.025 0.000 0.901 37 K N 1.230 121.639 120.400 0.014 0.000 2.205 37 K HA 0.527 4.847 4.320 0.000 0.000 0.279 37 K C -0.035 176.571 176.600 0.010 0.000 1.027 37 K CA -0.366 55.927 56.287 0.010 0.000 0.932 37 K CB 0.725 33.228 32.500 0.005 0.000 1.032 37 K HN 0.583 nan 8.250 nan 0.000 0.466 38 A N 2.407 125.230 122.820 0.005 0.000 2.371 38 A HA 0.298 4.618 4.320 0.000 0.000 0.257 38 A C 0.387 177.958 177.584 -0.021 0.000 1.089 38 A CA -0.210 51.822 52.037 -0.008 0.000 0.794 38 A CB 0.056 19.050 19.000 -0.011 0.000 1.029 38 A HN 0.890 nan 8.150 nan 0.000 0.488 39 T N -1.096 113.435 114.554 -0.039 0.000 2.914 39 T HA 0.328 4.678 4.350 0.000 0.000 0.313 39 T C 1.369 176.040 174.700 -0.049 0.000 1.137 39 T CA 0.312 62.388 62.100 -0.040 0.000 0.946 39 T CB 0.091 68.931 68.868 -0.045 0.000 1.558 39 T HN 1.129 nan 8.240 nan 0.000 0.565 40 S N -1.216 114.456 115.700 -0.046 0.000 2.522 40 S HA 0.269 4.739 4.470 0.000 0.000 0.227 40 S C 1.965 176.534 174.600 -0.051 0.000 0.986 40 S CA 0.377 58.552 58.200 -0.042 0.000 0.929 40 S CB -1.131 62.047 63.200 -0.036 0.000 0.769 40 S HN 2.010 nan 8.310 nan 0.000 0.529 41 G N 1.861 110.615 108.800 -0.078 0.000 2.166 41 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 41 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 41 G C 0.306 175.212 174.900 0.010 0.000 0.986 41 G CA 0.711 45.760 45.100 -0.085 0.000 0.683 41 G HN 1.100 nan 8.290 nan 0.000 0.527 42 T N -2.890 111.617 114.554 -0.078 0.000 2.732 42 T HA 0.473 4.823 4.350 0.000 0.000 0.287 42 T C 1.464 175.829 174.700 -0.559 0.000 0.993 42 T CA 0.580 62.561 62.100 -0.198 0.000 0.966 42 T CB 1.291 70.074 68.868 -0.141 0.000 1.047 42 T HN 0.243 nan 8.240 nan 0.000 0.527 43 K N 0.072 120.015 120.400 -0.761 0.000 2.097 43 K HA -0.145 4.175 4.320 0.000 0.000 0.206 43 K C 1.929 178.346 176.600 -0.304 0.000 1.049 43 K CA 1.657 57.506 56.287 -0.730 0.000 0.933 43 K CB -0.138 32.123 32.500 -0.398 0.000 0.717 43 K HN 0.678 nan 8.250 nan 0.000 0.442 44 E N 0.075 120.152 120.200 -0.205 0.000 2.318 44 E HA -0.058 4.292 4.350 0.000 0.000 0.193 44 E C -0.056 176.490 176.600 -0.089 0.000 0.998 44 E CA 0.677 57.009 56.400 -0.112 0.000 0.859 44 E CB 0.318 29.968 29.700 -0.083 0.000 0.812 44 E HN 0.168 nan 8.360 nan 0.000 0.492 45 D N 0.503 120.839 120.400 -0.107 0.000 2.749 45 D HA 0.118 4.758 4.640 0.000 0.000 0.338 45 D C -2.648 173.606 176.300 -0.076 0.000 1.236 45 D CA -2.559 51.398 54.000 -0.073 0.000 0.845 45 D CB 0.502 41.265 40.800 -0.061 0.000 1.080 45 D HN -0.100 nan 8.370 nan 0.000 0.497 46 P HA 0.121 nan 4.420 nan 0.000 0.274 46 P C -0.247 177.025 177.300 -0.048 0.000 1.237 46 P CA -0.465 62.612 63.100 -0.039 0.000 0.793 46 P CB 0.937 32.654 31.700 0.027 0.000 0.977 47 N N 1.608 120.238 118.700 -0.117 0.000 2.442 47 N HA 0.113 4.853 4.740 0.000 0.000 0.265 47 N C -0.366 175.182 175.510 0.064 0.000 1.138 47 N CA -0.218 52.790 53.050 -0.070 0.000 0.956 47 N CB 0.207 38.567 38.487 -0.212 0.000 1.067 47 N HN 0.290 nan 8.380 nan 0.000 0.474 48 L N 3.364 124.624 121.223 0.063 0.000 2.283 48 L HA 0.241 4.581 4.340 0.000 0.000 0.287 48 L C 0.105 177.033 176.870 0.096 0.000 1.073 48 L CA -0.403 54.485 54.840 0.080 0.000 0.822 48 L CB 0.633 42.722 42.059 0.051 0.000 1.186 48 L HN 0.183 nan 8.230 nan 0.000 0.436 49 V N 6.918 126.903 119.914 0.119 0.000 2.318 49 V HA 0.319 4.439 4.120 0.000 0.000 0.271 49 V C -1.983 174.148 176.094 0.062 0.000 1.030 49 V CA -1.631 60.725 62.300 0.094 0.000 0.844 49 V CB 1.323 33.209 31.823 0.105 0.000 1.015 49 V HN 0.608 nan 8.190 nan 0.000 0.460 50 P HA 0.299 nan 4.420 nan 0.000 0.271 50 P C -0.369 176.938 177.300 0.011 0.000 1.218 50 P CA 0.248 63.363 63.100 0.025 0.000 0.780 50 P CB 0.884 32.589 31.700 0.008 0.000 0.901 51 S N 1.177 116.881 115.700 0.006 0.000 2.547 51 S HA 0.430 4.900 4.470 0.000 0.000 0.270 51 S C 0.194 174.755 174.600 -0.065 0.000 1.150 51 S CA -0.735 57.454 58.200 -0.018 0.000 0.850 51 S CB 0.491 63.696 63.200 0.007 0.000 1.118 51 S HN 0.391 nan 8.310 nan 0.000 0.461 52 I N 0.896 121.396 120.570 -0.116 0.000 3.956 52 I HA 0.364 4.534 4.170 0.000 0.000 0.333 52 I C 0.505 176.367 176.117 -0.426 0.000 1.302 52 I CA -0.191 60.971 61.300 -0.229 0.000 1.122 52 I CB -0.226 37.689 38.000 -0.141 0.000 1.013 52 I HN 0.581 nan 8.210 nan 0.000 0.405 53 T N -2.932 111.461 114.554 -0.268 0.000 2.645 53 T HA 0.384 4.734 4.350 0.000 0.000 0.273 53 T C 0.362 175.027 174.700 -0.059 0.000 0.960 53 T CA -0.704 61.269 62.100 -0.212 0.000 1.051 53 T CB 0.898 69.721 68.868 -0.076 0.000 1.366 53 T HN -0.043 nan 8.240 nan 0.000 0.536 54 N N 1.300 120.017 118.700 0.029 0.000 2.268 54 N HA 0.204 4.944 4.740 0.000 0.000 0.204 54 N C -0.349 175.213 175.510 0.087 0.000 1.124 54 N CA -0.019 53.087 53.050 0.092 0.000 0.838 54 N CB -0.104 38.455 38.487 0.121 0.000 0.994 54 N HN 0.707 nan 8.380 nan 0.000 0.489 55 K N -1.143 119.288 120.400 0.051 0.000 2.598 55 K HA 0.455 4.775 4.320 0.000 0.000 0.271 55 K C -1.342 175.379 176.600 0.202 0.000 0.947 55 K CA -0.939 55.372 56.287 0.040 0.000 0.854 55 K CB 2.316 34.707 32.500 -0.180 0.000 1.401 55 K HN -0.174 nan 8.250 nan 0.000 0.415 56 R N 2.868 123.508 120.500 0.233 0.000 2.626 56 R HA 0.423 4.763 4.340 0.000 0.000 0.274 56 R C -1.126 175.127 176.300 -0.078 0.000 1.031 56 R CA -0.765 55.420 56.100 0.140 0.000 0.898 56 R CB 1.572 31.882 30.300 0.017 0.000 1.222 56 R HN 0.772 nan 8.270 nan 0.000 0.455 57 I N 3.875 124.162 120.570 -0.471 0.000 2.533 57 I HA 0.104 4.274 4.170 0.000 0.000 0.284 57 I C -0.126 175.717 176.117 -0.457 0.000 1.109 57 I CA -0.165 60.704 61.300 -0.719 0.000 1.412 57 I CB 1.305 38.754 38.000 -0.919 0.000 1.396 57 I HN 0.234 nan 8.210 nan 0.000 0.543 58 V N 5.686 125.219 119.914 -0.636 0.000 2.483 58 V HA 0.612 4.732 4.120 0.000 0.000 0.295 58 V C 0.477 176.118 176.094 -0.756 0.000 1.035 58 V CA -0.491 61.339 62.300 -0.783 0.000 0.896 58 V CB 1.768 32.799 31.823 -1.320 0.000 0.986 58 V HN 0.880 nan 8.190 nan 0.000 0.447 59 G N 2.129 110.578 108.800 -0.584 0.000 2.487 59 G HA2 0.495 4.455 3.960 0.000 0.000 0.314 59 G HA3 0.495 4.455 3.960 0.000 0.000 0.314 59 G C -0.918 173.580 174.900 -0.671 0.000 1.267 59 G CA -0.341 44.228 45.100 -0.884 0.000 0.937 59 G HN 0.835 nan 8.290 nan 0.000 0.481 60 C N 4.655 123.623 119.300 -0.553 0.000 2.298 60 C HA 0.623 5.083 4.460 0.000 0.000 0.323 60 C C 0.312 175.174 174.990 -0.213 0.000 1.284 60 C CA -0.896 57.986 59.018 -0.227 0.000 1.577 60 C CB -0.804 26.960 27.740 0.040 0.000 2.249 60 C HN 0.606 nan 8.230 nan 0.000 0.497 61 I N 7.891 128.373 120.570 -0.148 0.000 2.257 61 I HA 0.146 4.316 4.170 0.000 0.000 0.290 61 I C 1.470 177.560 176.117 -0.045 0.000 1.137 61 I CA -0.368 60.861 61.300 -0.119 0.000 1.255 61 I CB 0.126 38.065 38.000 -0.102 0.000 1.485 61 I HN 0.808 nan 8.210 nan 0.000 0.534 62 C N 2.793 122.075 119.300 -0.030 0.000 2.336 62 C HA -0.213 4.247 4.460 0.000 0.000 0.272 62 C C 1.259 176.248 174.990 -0.002 0.000 1.160 62 C CA 1.054 60.073 59.018 0.003 0.000 1.783 62 C CB -1.120 26.620 27.740 0.000 0.000 2.050 62 C HN 0.617 nan 8.230 nan 0.000 0.443 63 E N -0.358 119.834 120.200 -0.012 0.000 2.256 63 E HA 0.306 4.656 4.350 0.000 0.000 0.267 63 E C -0.543 176.048 176.600 -0.015 0.000 0.892 63 E CA -0.466 55.928 56.400 -0.010 0.000 0.775 63 E CB 1.208 30.903 29.700 -0.008 0.000 1.207 63 E HN 0.386 nan 8.360 nan 0.000 0.420 64 E N 1.846 122.040 120.200 -0.011 0.000 2.452 64 E HA -0.135 4.215 4.350 0.000 0.000 0.261 64 E C -0.570 176.022 176.600 -0.012 0.000 0.987 64 E CA 0.441 56.834 56.400 -0.012 0.000 0.926 64 E CB 0.264 29.959 29.700 -0.008 0.000 0.934 64 E HN 0.481 nan 8.360 nan 0.000 0.452 65 D N 1.452 121.844 120.400 -0.014 0.000 2.876 65 D HA -0.169 4.471 4.640 0.000 0.000 0.196 65 D C -0.705 175.587 176.300 -0.013 0.000 1.014 65 D CA 0.681 54.674 54.000 -0.011 0.000 1.012 65 D CB -1.148 39.647 40.800 -0.007 0.000 1.080 65 D HN 0.476 nan 8.370 nan 0.000 0.438 66 N N -0.006 118.682 118.700 -0.020 0.000 2.492 66 N HA 0.175 4.915 4.740 0.000 0.000 0.260 66 N C 1.354 176.851 175.510 -0.023 0.000 1.215 66 N CA 0.834 53.871 53.050 -0.022 0.000 0.923 66 N CB 0.957 39.425 38.487 -0.032 0.000 1.092 66 N HN 0.175 nan 8.380 nan 0.000 0.448 67 S N -0.977 114.715 115.700 -0.013 0.000 2.486 67 S HA 0.055 4.525 4.470 0.000 0.000 0.220 67 S C 0.587 175.184 174.600 -0.005 0.000 1.011 67 S CA 0.063 58.260 58.200 -0.005 0.000 0.921 67 S CB -0.020 63.183 63.200 0.005 0.000 0.785 67 S HN 0.438 nan 8.310 nan 0.000 0.517 68 T N 3.136 117.681 114.554 -0.015 0.000 2.780 68 T HA 0.547 4.897 4.350 0.000 0.000 0.294 68 T C -0.460 174.187 174.700 -0.088 0.000 0.949 68 T CA -0.376 61.714 62.100 -0.018 0.000 1.074 68 T CB 1.405 70.269 68.868 -0.008 0.000 0.910 68 T HN 0.085 nan 8.240 nan 0.000 0.501 69 V N 5.111 124.938 119.914 -0.144 0.000 2.435 69 V HA 0.382 4.502 4.120 0.000 0.000 0.290 69 V C 0.013 175.762 176.094 -0.575 0.000 1.030 69 V CA -1.044 60.985 62.300 -0.452 0.000 0.881 69 V CB 1.423 32.809 31.823 -0.729 0.000 0.983 69 V HN 0.711 nan 8.190 nan 0.000 0.445 70 I N 3.857 124.129 120.570 -0.495 0.000 2.312 70 I HA 0.322 4.492 4.170 0.000 0.000 0.291 70 I C -0.494 175.417 176.117 -0.345 0.000 1.031 70 I CA -0.598 60.559 61.300 -0.239 0.000 1.293 70 I CB 0.606 38.590 38.000 -0.026 0.000 1.403 70 I HN 0.662 nan 8.210 nan 0.000 0.484 71 W N 8.361 129.665 121.300 0.006 0.000 2.520 71 W HA 0.641 5.301 4.660 0.000 0.000 0.323 71 W C -0.359 176.160 176.519 -0.001 0.000 1.062 71 W CA -0.627 56.636 57.345 -0.137 0.000 1.215 71 W CB 1.374 30.733 29.460 -0.168 0.000 1.340 71 W HN 0.374 nan 8.180 nan 0.000 0.516 72 F N -0.460 119.505 119.950 0.024 0.000 2.703 72 F HA 0.511 5.038 4.527 0.000 0.000 0.308 72 F C -1.405 174.345 175.800 -0.084 0.000 1.126 72 F CA -2.522 55.473 58.000 -0.009 0.000 0.959 72 F CB 0.556 39.576 39.000 0.033 0.000 1.297 72 F HN 0.275 nan 8.300 nan 0.000 0.441 73 W N 3.600 125.006 121.300 0.177 0.000 2.304 73 W HA 0.540 5.200 4.660 0.000 0.000 0.313 73 W C -0.516 176.009 176.519 0.011 0.000 1.323 73 W CA -0.460 56.860 57.345 -0.041 0.000 1.223 73 W CB 1.361 30.741 29.460 -0.134 0.000 1.237 73 W HN 0.529 nan 8.180 nan 0.000 0.535 74 L N 6.214 127.534 121.223 0.162 0.000 2.257 74 L HA 0.323 4.662 4.340 0.000 0.000 0.290 74 L C -0.103 176.796 176.870 0.047 0.000 1.044 74 L CA -0.393 54.561 54.840 0.190 0.000 0.810 74 L CB -0.200 41.934 42.059 0.126 0.000 1.193 74 L HN 0.367 nan 8.230 nan 0.000 0.425 75 H N 3.341 122.543 119.070 0.220 0.000 2.496 75 H HA 0.244 4.800 4.556 0.000 0.000 0.342 75 H C -0.483 174.920 175.328 0.124 0.000 1.170 75 H CA -0.845 55.292 56.048 0.148 0.000 1.274 75 H CB 1.463 31.287 29.762 0.102 0.000 1.538 75 H HN 0.531 nan 8.280 nan 0.000 0.542 76 K N 0.945 121.480 120.400 0.224 0.000 2.448 76 K HA 0.260 4.580 4.320 0.000 0.000 0.278 76 K C 0.331 177.017 176.600 0.143 0.000 1.009 76 K CA 0.705 57.087 56.287 0.159 0.000 0.995 76 K CB 0.178 32.760 32.500 0.136 0.000 0.917 76 K HN 0.936 nan 8.250 nan 0.000 0.481 77 G N 2.521 111.392 108.800 0.118 0.000 2.236 77 G HA2 -0.164 3.796 3.960 0.000 0.000 0.231 77 G HA3 -0.164 3.796 3.960 0.000 0.000 0.231 77 G C -1.200 173.759 174.900 0.097 0.000 1.334 77 G CA -0.668 44.489 45.100 0.095 0.000 1.137 77 G HN 0.682 nan 8.290 nan 0.000 0.482 78 E N 0.764 121.016 120.200 0.086 0.000 2.413 78 E HA 0.471 4.821 4.350 0.000 0.000 0.263 78 E C 1.020 177.692 176.600 0.121 0.000 1.015 78 E CA 0.129 56.582 56.400 0.089 0.000 0.916 78 E CB 0.766 30.509 29.700 0.070 0.000 0.947 78 E HN 1.079 nan 8.360 nan 0.000 0.440 79 A N 4.044 126.944 122.820 0.133 0.000 2.561 79 A HA -0.036 4.284 4.320 0.000 0.000 0.234 79 A C -0.115 177.575 177.584 0.177 0.000 1.055 79 A CA 0.502 52.647 52.037 0.179 0.000 0.756 79 A CB 0.307 19.427 19.000 0.201 0.000 0.986 79 A HN 0.682 nan 8.150 nan 0.000 0.505 80 Q N 0.287 120.203 119.800 0.194 0.000 2.297 80 Q HA 0.595 4.935 4.340 0.000 0.000 0.269 80 Q C -0.588 175.439 176.000 0.044 0.000 1.051 80 Q CA -0.672 55.197 55.803 0.111 0.000 0.869 80 Q CB 1.907 30.732 28.738 0.144 0.000 1.346 80 Q HN 0.783 nan 8.270 nan 0.000 0.457 81 R N -0.124 120.292 120.500 -0.140 0.000 2.711 81 R HA 0.429 4.769 4.340 0.000 0.000 0.284 81 R C -0.825 175.285 176.300 -0.318 0.000 0.968 81 R CA -0.785 55.172 56.100 -0.239 0.000 0.924 81 R CB 1.538 31.614 30.300 -0.374 0.000 1.162 81 R HN 0.645 nan 8.270 nan 0.000 0.465 82 C N 3.909 123.126 119.300 -0.138 0.000 2.633 82 C HA 0.121 4.581 4.460 0.000 0.000 0.415 82 C C -1.046 173.807 174.990 -0.230 0.000 1.393 82 C CA -1.402 57.503 59.018 -0.188 0.000 1.700 82 C CB -0.051 27.803 27.740 0.190 0.000 2.541 82 C HN 0.666 nan 8.230 nan 0.000 0.603 83 P HA -0.096 nan 4.420 nan 0.000 0.221 83 P C 1.487 178.740 177.300 -0.078 0.000 1.145 83 P CA 1.548 64.547 63.100 -0.168 0.000 0.795 83 P CB 0.151 31.772 31.700 -0.132 0.000 0.775 84 S N -1.210 114.463 115.700 -0.045 0.000 2.444 84 S HA -0.047 4.423 4.470 0.000 0.000 0.223 84 S C 1.825 176.416 174.600 -0.015 0.000 1.054 84 S CA 0.942 59.132 58.200 -0.017 0.000 0.947 84 S CB -0.869 62.330 63.200 -0.001 0.000 0.850 84 S HN 0.335 nan 8.310 nan 0.000 0.527 85 C N 0.245 119.543 119.300 -0.002 0.000 3.038 85 C HA 0.727 5.187 4.460 0.000 0.000 0.279 85 C C 1.917 176.897 174.990 -0.017 0.000 1.276 85 C CA 0.074 59.091 59.018 -0.000 0.000 1.697 85 C CB -0.622 27.129 27.740 0.018 0.000 2.032 85 C HN 0.900 nan 8.230 nan 0.000 0.636 86 G N 1.901 110.671 108.800 -0.050 0.000 2.189 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 86 G C 0.237 175.038 174.900 -0.166 0.000 0.975 86 G CA 1.111 46.139 45.100 -0.119 0.000 0.644 86 G HN 1.308 nan 8.290 nan 0.000 0.537 87 T N -0.973 113.554 114.554 -0.045 0.000 2.926 87 T HA 0.458 4.808 4.350 0.000 0.000 0.307 87 T C 0.390 175.007 174.700 -0.138 0.000 1.059 87 T CA 0.176 62.250 62.100 -0.043 0.000 1.122 87 T CB 0.850 69.686 68.868 -0.053 0.000 0.972 87 T HN 0.399 nan 8.240 nan 0.000 0.545 88 H N 1.218 120.192 119.070 -0.161 0.000 2.525 88 H HA 0.518 5.074 4.556 0.000 0.000 0.339 88 H C -0.930 174.221 175.328 -0.297 0.000 1.109 88 H CA -0.148 55.835 56.048 -0.109 0.000 1.352 88 H CB 0.488 30.217 29.762 -0.056 0.000 1.461 88 H HN 0.667 nan 8.280 nan 0.000 0.533 89 Y N 0.502 120.925 120.300 0.204 0.000 2.457 89 Y HA 0.348 4.898 4.550 0.000 0.000 0.343 89 Y C -0.148 175.849 175.900 0.162 0.000 0.994 89 Y CA -0.931 57.273 58.100 0.174 0.000 1.031 89 Y CB 1.975 40.564 38.460 0.215 0.000 1.246 89 Y HN 0.454 nan 8.280 nan 0.000 0.449 90 K N 2.918 123.475 120.400 0.261 0.000 2.471 90 K HA 0.523 4.843 4.320 0.000 0.000 0.252 90 K C -1.777 174.920 176.600 0.163 0.000 0.938 90 K CA -0.897 55.505 56.287 0.191 0.000 0.796 90 K CB 1.625 34.204 32.500 0.131 0.000 1.161 90 K HN 0.641 nan 8.250 nan 0.000 0.425 91 L N 4.834 126.148 121.223 0.152 0.000 2.380 91 L HA 0.240 4.580 4.340 0.000 0.000 0.273 91 L C -0.620 176.312 176.870 0.103 0.000 1.138 91 L CA 0.054 54.967 54.840 0.123 0.000 0.832 91 L CB 1.349 43.482 42.059 0.124 0.000 1.124 91 L HN 0.422 nan 8.230 nan 0.000 0.454 92 V N 4.789 124.756 119.914 0.088 0.000 2.266 92 V HA 0.571 4.691 4.120 0.000 0.000 0.266 92 V C -2.366 173.779 176.094 0.085 0.000 1.036 92 V CA -1.479 60.868 62.300 0.079 0.000 0.828 92 V CB 0.318 32.179 31.823 0.063 0.000 1.081 92 V HN 0.691 nan 8.190 nan 0.000 0.449 93 P HA 0.239 nan 4.420 nan 0.000 0.271 93 P C -0.059 177.374 177.300 0.220 0.000 1.244 93 P CA 0.475 63.676 63.100 0.169 0.000 0.793 93 P CB 0.302 32.173 31.700 0.286 0.000 0.984 94 H N -2.008 117.073 119.070 0.018 0.000 2.825 94 H HA -0.211 4.345 4.556 0.000 0.000 0.313 94 H C 1.074 176.408 175.328 0.009 0.000 1.034 94 H CA 1.413 57.468 56.048 0.013 0.000 1.098 94 H CB -1.105 28.663 29.762 0.011 0.000 1.011 94 H HN 0.536 nan 8.280 nan 0.000 0.784 95 Q N -1.821 118.073 119.800 0.158 0.000 2.036 95 Q HA -0.207 4.133 4.340 0.000 0.000 0.260 95 Q C 1.627 177.673 176.000 0.077 0.000 2.002 95 Q CA 2.431 58.295 55.803 0.103 0.000 0.910 95 Q CB -1.389 27.397 28.738 0.080 0.000 2.156 95 Q HN 1.053 nan 8.270 nan 0.000 0.456 96 L N -2.281 118.984 121.223 0.070 0.000 3.604 96 L HA -0.305 4.035 4.340 0.000 0.000 0.053 96 L C -0.139 176.778 176.870 0.078 0.000 4.343 96 L CA 2.465 57.314 54.840 0.015 0.000 0.628 96 L CB -1.533 40.478 42.059 -0.079 0.000 3.503 96 L HN 1.109 nan 8.230 nan 0.000 0.843 97 A N 0.659 123.527 122.820 0.081 0.000 2.347 97 A HA 0.430 4.750 4.320 0.000 0.000 0.287 97 A C 0.149 177.849 177.584 0.193 0.000 1.199 97 A CA 0.031 52.133 52.037 0.107 0.000 0.851 97 A CB -0.371 18.680 19.000 0.084 0.000 1.118 97 A HN 0.529 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.085 119.070 0.025 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.024 0.000 1.023 98 H CB 0.000 29.774 29.762 0.021 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496