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 2ein_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 -0.000 0.000 0.831 2 S N -1.697 114.003 115.700 -0.001 0.000 2.656 2 S HA 0.915 5.385 4.470 0.000 0.000 0.273 2 S C -0.035 174.565 174.600 -0.001 0.000 1.168 2 S CA 0.369 58.568 58.200 -0.001 0.000 0.817 2 S CB 1.246 64.446 63.200 -0.001 0.000 1.146 2 S HN 2.139 nan 8.310 nan 0.000 0.475 3 G N -0.808 107.991 108.800 -0.001 0.000 2.360 3 G HA2 0.647 4.607 3.960 0.000 0.000 0.276 3 G HA3 0.647 4.607 3.960 0.000 0.000 0.276 3 G C -0.280 174.620 174.900 -0.001 0.000 1.256 3 G CA 0.169 45.268 45.100 -0.001 0.000 0.890 3 G HN 1.670 nan 8.290 nan 0.000 0.486 4 G N -2.849 105.951 108.800 -0.001 0.000 3.137 4 G HA2 0.692 4.652 3.960 0.000 0.000 0.196 4 G HA3 0.692 4.652 3.960 0.000 0.000 0.196 4 G C 0.805 175.704 174.900 -0.001 0.000 1.135 4 G CA 1.018 46.118 45.100 -0.001 0.000 0.803 4 G HN 2.427 nan 8.290 nan 0.000 0.619 5 G N -2.022 106.777 108.800 -0.001 0.000 2.148 5 G HA2 -0.002 3.958 3.960 0.000 0.000 0.203 5 G HA3 -0.002 3.958 3.960 0.000 0.000 0.203 5 G C -0.199 174.700 174.900 -0.002 0.000 0.993 5 G CA 0.313 45.412 45.100 -0.001 0.000 0.661 5 G HN 1.417 nan 8.290 nan 0.000 0.518 6 V N 3.297 123.209 119.914 -0.002 0.000 2.350 6 V HA 0.502 4.622 4.120 0.000 0.000 0.285 6 V C -1.058 175.034 176.094 -0.002 0.000 1.014 6 V CA -1.462 60.837 62.300 -0.002 0.000 0.831 6 V CB 1.550 33.371 31.823 -0.002 0.000 1.000 6 V HN 0.331 nan 8.190 nan 0.000 0.433 7 P HA 0.122 nan 4.420 nan 0.000 0.267 7 P C -0.048 177.250 177.300 -0.003 0.000 1.201 7 P CA 0.163 63.261 63.100 -0.003 0.000 0.775 7 P CB 0.456 32.154 31.700 -0.003 0.000 0.854 8 T N -2.402 112.151 114.554 -0.003 0.000 2.937 8 T HA 0.222 4.572 4.350 0.000 0.000 0.283 8 T C 0.879 175.577 174.700 -0.004 0.000 1.012 8 T CA -0.605 61.494 62.100 -0.003 0.000 0.997 8 T CB 1.192 70.059 68.868 -0.002 0.000 1.136 8 T HN 0.189 nan 8.240 nan 0.000 0.551 9 D N 0.119 120.517 120.400 -0.004 0.000 2.084 9 D HA -0.102 4.538 4.640 0.000 0.000 0.194 9 D C 1.880 178.178 176.300 -0.005 0.000 0.990 9 D CA 1.577 55.574 54.000 -0.005 0.000 0.826 9 D CB -0.326 40.471 40.800 -0.005 0.000 0.971 9 D HN 0.822 nan 8.370 nan 0.000 0.453 10 E N 1.257 121.455 120.200 -0.003 0.000 2.108 10 E HA -0.238 4.112 4.350 0.000 0.000 0.203 10 E C 1.724 178.322 176.600 -0.002 0.000 1.022 10 E CA 1.799 58.198 56.400 -0.002 0.000 0.823 10 E CB -0.134 29.566 29.700 -0.001 0.000 0.744 10 E HN 0.436 nan 8.360 nan 0.000 0.456 11 E N -0.685 119.513 120.200 -0.002 0.000 2.216 11 E HA -0.117 4.233 4.350 0.000 0.000 0.192 11 E C 2.010 178.609 176.600 -0.003 0.000 0.988 11 E CA 0.893 57.292 56.400 -0.002 0.000 0.834 11 E CB -0.012 29.686 29.700 -0.002 0.000 0.772 11 E HN 0.332 nan 8.360 nan 0.000 0.479 12 Q N 0.302 120.099 119.800 -0.004 0.000 2.322 12 Q HA 0.229 4.569 4.340 0.000 0.000 0.250 12 Q C 0.215 176.210 176.000 -0.008 0.000 0.853 12 Q CA -0.019 55.780 55.803 -0.006 0.000 0.951 12 Q CB 0.651 29.386 28.738 -0.006 0.000 1.114 12 Q HN 0.153 nan 8.270 nan 0.000 0.523 13 A N 0.759 123.574 122.820 -0.009 0.000 2.561 13 A HA 0.220 4.540 4.320 0.000 0.000 0.234 13 A C 0.262 177.839 177.584 -0.013 0.000 1.055 13 A CA 1.043 53.073 52.037 -0.013 0.000 0.756 13 A CB 0.347 19.340 19.000 -0.013 0.000 0.986 13 A HN 0.302 nan 8.150 nan 0.000 0.505 14 T N 0.553 115.096 114.554 -0.018 0.000 2.590 14 T HA 0.659 5.009 4.350 0.000 0.000 0.282 14 T C 0.919 175.603 174.700 -0.027 0.000 0.989 14 T CA 1.144 63.234 62.100 -0.017 0.000 1.091 14 T CB 0.301 69.160 68.868 -0.014 0.000 1.460 14 T HN 2.578 nan 8.240 nan 0.000 0.499 15 G N 0.870 109.654 108.800 -0.026 0.000 2.568 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.334 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.334 15 G C 0.918 175.779 174.900 -0.064 0.000 1.348 15 G CA 0.708 45.784 45.100 -0.040 0.000 0.949 15 G HN 1.300 nan 8.290 nan 0.000 0.532 16 L N 1.390 122.550 121.223 -0.106 0.000 2.265 16 L HA 0.056 4.396 4.340 0.000 0.000 0.215 16 L C 2.770 179.535 176.870 -0.175 0.000 1.117 16 L CA 2.938 57.660 54.840 -0.197 0.000 0.782 16 L CB -0.835 41.058 42.059 -0.277 0.000 0.914 16 L HN 0.868 nan 8.230 nan 0.000 0.441 17 E N -0.914 119.222 120.200 -0.107 0.000 2.152 17 E HA -0.258 4.092 4.350 0.000 0.000 0.192 17 E C 2.278 178.848 176.600 -0.050 0.000 0.983 17 E CA 0.802 57.155 56.400 -0.079 0.000 0.818 17 E CB -0.478 29.189 29.700 -0.055 0.000 0.758 17 E HN 0.555 nan 8.360 nan 0.000 0.467 18 R N 1.188 121.663 120.500 -0.041 0.000 2.066 18 R HA -0.137 4.203 4.340 0.000 0.000 0.232 18 R C 2.137 178.433 176.300 -0.007 0.000 1.131 18 R CA 1.803 57.891 56.100 -0.020 0.000 0.955 18 R CB -0.032 30.259 30.300 -0.015 0.000 0.851 18 R HN 0.239 nan 8.270 nan 0.000 0.432 19 E N -0.257 119.937 120.200 -0.010 0.000 2.085 19 E HA -0.193 4.157 4.350 0.000 0.000 0.194 19 E C 1.974 178.617 176.600 0.073 0.000 0.994 19 E CA 1.655 58.080 56.400 0.042 0.000 0.801 19 E CB 0.010 29.753 29.700 0.072 0.000 0.743 19 E HN 0.191 nan 8.360 nan 0.000 0.453 20 V N 1.423 121.350 119.914 0.022 0.000 2.343 20 V HA -0.276 3.844 4.120 0.000 0.000 0.247 20 V C 2.339 178.458 176.094 0.042 0.000 1.051 20 V CA 1.758 64.092 62.300 0.056 0.000 1.036 20 V CB -0.374 31.445 31.823 -0.008 0.000 0.654 20 V HN 0.352 nan 8.190 nan 0.000 0.451 21 M N -0.773 118.836 119.600 0.016 0.000 2.132 21 M HA -0.150 4.330 4.480 0.000 0.000 0.263 21 M C 2.094 178.403 176.300 0.016 0.000 1.065 21 M CA 1.944 57.251 55.300 0.011 0.000 1.122 21 M CB -0.103 32.497 32.600 0.001 0.000 1.365 21 M HN 0.264 nan 8.290 nan 0.000 0.411 22 L N 0.028 121.262 121.223 0.018 0.000 2.005 22 L HA -0.126 4.214 4.340 0.000 0.000 0.207 22 L C 2.752 179.632 176.870 0.017 0.000 1.072 22 L CA 1.260 56.108 54.840 0.014 0.000 0.744 22 L CB -1.066 40.999 42.059 0.010 0.000 0.895 22 L HN 0.375 nan 8.230 nan 0.000 0.433 23 A N -0.062 122.777 122.820 0.031 0.000 2.070 23 A HA -0.116 4.204 4.320 0.000 0.000 0.220 23 A C 2.402 180.002 177.584 0.027 0.000 1.159 23 A CA 1.614 53.668 52.037 0.029 0.000 0.656 23 A CB -0.542 18.492 19.000 0.057 0.000 0.800 23 A HN 0.434 nan 8.150 nan 0.000 0.453 24 A N -0.804 122.035 122.820 0.031 0.000 2.067 24 A HA 0.025 4.345 4.320 0.000 0.000 0.217 24 A C 2.133 179.726 177.584 0.016 0.000 1.156 24 A CA 1.198 53.250 52.037 0.025 0.000 0.683 24 A CB -0.327 18.688 19.000 0.026 0.000 0.808 24 A HN 0.508 nan 8.150 nan 0.000 0.455 25 R N 0.043 120.551 120.500 0.013 0.000 2.153 25 R HA 0.033 4.373 4.340 0.000 0.000 0.218 25 R C 1.150 177.454 176.300 0.007 0.000 1.072 25 R CA 1.063 57.168 56.100 0.008 0.000 0.990 25 R CB -0.054 30.250 30.300 0.007 0.000 0.889 25 R HN 0.407 nan 8.270 nan 0.000 0.452 26 K N -0.728 119.676 120.400 0.006 0.000 2.458 26 K HA 0.151 4.471 4.320 0.000 0.000 0.194 26 K C 0.502 177.105 176.600 0.006 0.000 1.024 26 K CA 0.540 56.830 56.287 0.004 0.000 1.108 26 K CB 0.793 33.293 32.500 -0.001 0.000 0.846 26 K HN 0.342 nan 8.250 nan 0.000 0.518 27 G N 2.049 110.854 108.800 0.008 0.000 2.176 27 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 27 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 27 G C -0.288 174.617 174.900 0.009 0.000 1.024 27 G CA 0.203 45.308 45.100 0.009 0.000 0.755 27 G HN 0.376 nan 8.290 nan 0.000 0.507 28 Q N -0.894 118.912 119.800 0.009 0.000 2.241 28 Q HA 0.586 4.926 4.340 0.000 0.000 0.262 28 Q C -0.741 175.266 176.000 0.012 0.000 1.014 28 Q CA -0.710 55.096 55.803 0.005 0.000 0.885 28 Q CB 1.480 30.216 28.738 -0.004 0.000 1.311 28 Q HN 0.143 nan 8.270 nan 0.000 0.461 29 D N 0.571 120.973 120.400 0.003 0.000 2.772 29 D HA 0.198 4.838 4.640 0.000 0.000 0.326 29 D C -1.793 174.492 176.300 -0.025 0.000 1.207 29 D CA -1.608 52.399 54.000 0.011 0.000 0.777 29 D CB 0.779 41.589 40.800 0.015 0.000 1.169 29 D HN 0.261 nan 8.370 nan 0.000 0.506 30 P HA -0.117 nan 4.420 nan 0.000 0.219 30 P C 0.361 177.422 177.300 -0.398 0.000 1.150 30 P CA 0.754 63.686 63.100 -0.280 0.000 0.814 30 P CB 0.081 31.532 31.700 -0.414 0.000 0.787 31 Y N 0.674 120.976 120.300 0.004 0.000 2.867 31 Y HA 0.234 4.784 4.550 0.000 0.000 0.351 31 Y C 0.641 176.542 175.900 0.003 0.000 1.046 31 Y CA -0.679 57.423 58.100 0.003 0.000 1.520 31 Y CB -1.094 37.367 38.460 0.000 0.000 1.337 31 Y HN -0.072 nan 8.280 nan 0.000 0.525 32 N N 1.142 119.887 118.700 0.074 0.000 2.702 32 N HA -0.267 4.473 4.740 0.000 0.000 0.261 32 N C 0.795 176.339 175.510 0.056 0.000 0.965 32 N CA 0.923 54.003 53.050 0.049 0.000 0.795 32 N CB -0.801 37.706 38.487 0.034 0.000 0.909 32 N HN 0.612 nan 8.380 nan 0.000 0.546 33 I N -0.653 119.954 120.570 0.062 0.000 2.716 33 I HA -0.033 4.137 4.170 0.000 0.000 0.259 33 I C 1.174 177.310 176.117 0.031 0.000 1.172 33 I CA 0.792 62.121 61.300 0.048 0.000 1.478 33 I CB 0.133 38.164 38.000 0.052 0.000 1.104 33 I HN 0.147 nan 8.210 nan 0.000 0.439 34 L N 0.482 121.722 121.223 0.027 0.000 2.334 34 L HA 0.592 4.932 4.340 0.000 0.000 0.270 34 L C 0.138 177.018 176.870 0.016 0.000 1.018 34 L CA -0.851 54.001 54.840 0.019 0.000 0.811 34 L CB 1.381 43.450 42.059 0.017 0.000 1.271 34 L HN -0.061 nan 8.230 nan 0.000 0.443 35 A N 2.466 125.293 122.820 0.011 0.000 2.309 35 A HA 0.559 4.879 4.320 0.000 0.000 0.290 35 A C -2.047 175.542 177.584 0.008 0.000 1.206 35 A CA -1.153 50.888 52.037 0.008 0.000 0.850 35 A CB -0.425 18.577 19.000 0.004 0.000 1.118 35 A HN 0.504 nan 8.150 nan 0.000 0.523 36 P HA 0.159 nan 4.420 nan 0.000 0.267 36 P C -0.612 176.695 177.300 0.011 0.000 1.205 36 P CA -0.140 62.968 63.100 0.014 0.000 0.765 36 P CB 0.629 32.344 31.700 0.025 0.000 0.828 37 K N 2.134 122.539 120.400 0.007 0.000 2.322 37 K HA 0.447 4.767 4.320 0.000 0.000 0.283 37 K C 0.103 176.701 176.600 -0.003 0.000 1.042 37 K CA -0.215 56.073 56.287 0.001 0.000 0.958 37 K CB 0.391 32.891 32.500 -0.001 0.000 0.984 37 K HN 0.577 nan 8.250 nan 0.000 0.473 38 A N 3.006 125.820 122.820 -0.009 0.000 2.371 38 A HA 0.281 4.601 4.320 0.000 0.000 0.257 38 A C 0.602 178.163 177.584 -0.037 0.000 1.089 38 A CA -0.161 51.860 52.037 -0.028 0.000 0.794 38 A CB 0.139 19.121 19.000 -0.031 0.000 1.029 38 A HN 0.923 nan 8.150 nan 0.000 0.488 39 T N -0.872 113.648 114.554 -0.058 0.000 3.225 39 T HA 0.233 4.583 4.350 0.000 0.000 0.347 39 T C 1.329 175.997 174.700 -0.054 0.000 1.254 39 T CA 0.595 62.664 62.100 -0.051 0.000 0.950 39 T CB -0.283 68.549 68.868 -0.059 0.000 1.873 39 T HN 1.110 nan 8.240 nan 0.000 0.563 40 S N -1.290 114.380 115.700 -0.049 0.000 2.548 40 S HA 0.339 4.809 4.470 0.000 0.000 0.215 40 S C 1.869 176.445 174.600 -0.041 0.000 0.976 40 S CA 0.272 58.449 58.200 -0.039 0.000 0.908 40 S CB -0.829 62.351 63.200 -0.033 0.000 0.781 40 S HN 1.901 nan 8.310 nan 0.000 0.519 41 G N 2.382 111.141 108.800 -0.068 0.000 2.258 41 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 41 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 41 G C 0.216 175.159 174.900 0.071 0.000 1.021 41 G CA 0.681 45.745 45.100 -0.060 0.000 0.798 41 G HN 0.977 nan 8.290 nan 0.000 0.507 42 T N -3.192 111.344 114.554 -0.030 0.000 2.847 42 T HA 0.545 4.895 4.350 0.000 0.000 0.279 42 T C 1.408 175.846 174.700 -0.436 0.000 0.984 42 T CA 0.216 62.238 62.100 -0.129 0.000 0.988 42 T CB 1.802 70.610 68.868 -0.101 0.000 1.040 42 T HN 0.206 nan 8.240 nan 0.000 0.528 43 K N 0.201 120.180 120.400 -0.703 0.000 2.103 43 K HA -0.201 4.119 4.320 0.000 0.000 0.207 43 K C 1.862 178.283 176.600 -0.298 0.000 1.048 43 K CA 1.812 57.673 56.287 -0.709 0.000 0.930 43 K CB -0.138 32.108 32.500 -0.424 0.000 0.716 43 K HN 0.673 nan 8.250 nan 0.000 0.444 44 E N 0.408 120.490 120.200 -0.197 0.000 2.076 44 E HA -0.096 4.254 4.350 0.000 0.000 0.190 44 E C 0.265 176.814 176.600 -0.085 0.000 0.979 44 E CA 1.005 57.339 56.400 -0.109 0.000 0.807 44 E CB 0.125 29.776 29.700 -0.081 0.000 0.761 44 E HN 0.178 nan 8.360 nan 0.000 0.454 45 D N 0.632 120.977 120.400 -0.092 0.000 2.551 45 D HA 0.130 4.770 4.640 0.000 0.000 0.294 45 D C -2.565 173.693 176.300 -0.070 0.000 1.201 45 D CA -2.662 51.299 54.000 -0.065 0.000 0.941 45 D CB 0.520 41.289 40.800 -0.052 0.000 0.995 45 D HN -0.074 nan 8.370 nan 0.000 0.502 46 P HA 0.141 nan 4.420 nan 0.000 0.277 46 P C -0.330 176.928 177.300 -0.069 0.000 1.271 46 P CA -0.562 62.511 63.100 -0.045 0.000 0.795 46 P CB 1.061 32.769 31.700 0.014 0.000 1.101 47 N N 0.820 119.434 118.700 -0.143 0.000 2.422 47 N HA 0.165 4.905 4.740 0.000 0.000 0.264 47 N C -0.523 174.998 175.510 0.019 0.000 1.063 47 N CA -0.389 52.585 53.050 -0.126 0.000 0.959 47 N CB 0.336 38.618 38.487 -0.341 0.000 1.087 47 N HN 0.276 nan 8.380 nan 0.000 0.483 48 L N 3.434 124.678 121.223 0.035 0.000 2.295 48 L HA 0.234 4.574 4.340 0.000 0.000 0.288 48 L C 0.131 177.055 176.870 0.089 0.000 1.079 48 L CA -0.381 54.498 54.840 0.066 0.000 0.830 48 L CB 0.367 42.451 42.059 0.042 0.000 1.200 48 L HN 0.187 nan 8.230 nan 0.000 0.438 49 V N 7.271 127.261 119.914 0.126 0.000 2.339 49 V HA 0.256 4.376 4.120 0.000 0.000 0.261 49 V C -1.730 174.412 176.094 0.080 0.000 1.058 49 V CA -1.421 60.951 62.300 0.120 0.000 0.897 49 V CB 1.009 32.929 31.823 0.162 0.000 1.052 49 V HN 0.590 nan 8.190 nan 0.000 0.480 50 P HA 0.257 nan 4.420 nan 0.000 0.273 50 P C -0.022 177.295 177.300 0.028 0.000 1.258 50 P CA 0.268 63.389 63.100 0.036 0.000 0.802 50 P CB 0.584 32.293 31.700 0.016 0.000 1.040 51 S N -1.023 114.682 115.700 0.007 0.000 2.688 51 S HA 0.400 4.870 4.470 0.000 0.000 0.266 51 S C -1.090 173.464 174.600 -0.078 0.000 1.061 51 S CA -0.429 57.761 58.200 -0.016 0.000 0.844 51 S CB -0.338 62.868 63.200 0.010 0.000 1.103 51 S HN 0.396 nan 8.310 nan 0.000 0.471 52 I N 0.076 120.564 120.570 -0.137 0.000 3.817 52 I HA 0.505 4.675 4.170 0.000 0.000 0.322 52 I C -0.107 175.759 176.117 -0.418 0.000 1.512 52 I CA -0.123 61.009 61.300 -0.280 0.000 1.066 52 I CB 0.552 38.465 38.000 -0.145 0.000 1.336 52 I HN 0.670 nan 8.210 nan 0.000 0.539 53 T N -3.754 110.615 114.554 -0.307 0.000 2.645 53 T HA 0.364 4.714 4.350 0.000 0.000 0.300 53 T C 0.007 174.668 174.700 -0.066 0.000 1.210 53 T CA -0.703 61.282 62.100 -0.191 0.000 1.034 53 T CB 0.899 69.732 68.868 -0.057 0.000 1.537 53 T HN -0.007 nan 8.240 nan 0.000 0.492 54 N N 1.468 120.183 118.700 0.025 0.000 2.362 54 N HA 0.181 4.921 4.740 0.000 0.000 0.204 54 N C -0.193 175.375 175.510 0.097 0.000 1.166 54 N CA 0.075 53.176 53.050 0.085 0.000 0.831 54 N CB -0.140 38.414 38.487 0.111 0.000 1.008 54 N HN 0.663 nan 8.380 nan 0.000 0.472 55 K N -1.078 119.354 120.400 0.053 0.000 2.597 55 K HA 0.508 4.828 4.320 0.000 0.000 0.282 55 K C -1.204 175.530 176.600 0.224 0.000 0.975 55 K CA -0.965 55.352 56.287 0.050 0.000 0.867 55 K CB 2.456 34.811 32.500 -0.241 0.000 1.465 55 K HN -0.187 nan 8.250 nan 0.000 0.417 56 R N 1.791 122.483 120.500 0.321 0.000 2.629 56 R HA 0.373 4.713 4.340 0.000 0.000 0.266 56 R C -1.277 175.062 176.300 0.064 0.000 1.051 56 R CA -0.720 55.517 56.100 0.229 0.000 0.895 56 R CB 1.585 31.938 30.300 0.088 0.000 1.246 56 R HN 0.759 nan 8.270 nan 0.000 0.459 57 I N 3.612 124.029 120.570 -0.254 0.000 2.441 57 I HA 0.197 4.367 4.170 0.000 0.000 0.287 57 I C 0.018 175.946 176.117 -0.316 0.000 1.049 57 I CA -0.521 60.515 61.300 -0.441 0.000 1.381 57 I CB 1.458 39.072 38.000 -0.642 0.000 1.409 57 I HN 0.205 nan 8.210 nan 0.000 0.523 58 V N 5.019 124.621 119.914 -0.520 0.000 2.581 58 V HA 0.615 4.735 4.120 0.000 0.000 0.303 58 V C 0.453 175.989 176.094 -0.930 0.000 1.041 58 V CA -0.479 61.366 62.300 -0.758 0.000 0.907 58 V CB 1.895 33.026 31.823 -1.154 0.000 0.994 58 V HN 0.908 nan 8.190 nan 0.000 0.442 59 G N 1.914 110.180 108.800 -0.891 0.000 2.502 59 G HA2 0.458 4.418 3.960 0.000 0.000 0.311 59 G HA3 0.458 4.418 3.960 0.000 0.000 0.311 59 G C -0.856 173.522 174.900 -0.870 0.000 1.270 59 G CA -0.303 44.008 45.100 -1.315 0.000 0.948 59 G HN 0.797 nan 8.290 nan 0.000 0.487 60 C N 5.080 123.919 119.300 -0.768 0.000 2.239 60 C HA 0.513 4.973 4.460 0.000 0.000 0.323 60 C C 0.614 175.450 174.990 -0.257 0.000 1.205 60 C CA -0.867 57.933 59.018 -0.365 0.000 1.584 60 C CB -1.363 26.280 27.740 -0.160 0.000 2.201 60 C HN 0.606 nan 8.230 nan 0.000 0.475 61 I N 7.798 128.263 120.570 -0.174 0.000 2.191 61 I HA 0.107 4.277 4.170 0.000 0.000 0.289 61 I C 1.636 177.723 176.117 -0.050 0.000 1.141 61 I CA -0.367 60.862 61.300 -0.118 0.000 1.430 61 I CB -0.248 37.694 38.000 -0.097 0.000 1.497 61 I HN 0.789 nan 8.210 nan 0.000 0.636 62 C N 2.315 121.594 119.300 -0.034 0.000 2.294 62 C HA -0.250 4.210 4.460 0.000 0.000 0.265 62 C C 1.302 176.290 174.990 -0.002 0.000 1.115 62 C CA 1.169 60.186 59.018 -0.000 0.000 1.809 62 C CB -1.194 26.548 27.740 0.003 0.000 2.010 62 C HN 0.610 nan 8.230 nan 0.000 0.425 63 E N -0.336 119.858 120.200 -0.010 0.000 2.244 63 E HA 0.333 4.683 4.350 0.000 0.000 0.266 63 E C -0.509 176.084 176.600 -0.012 0.000 0.914 63 E CA -0.524 55.872 56.400 -0.007 0.000 0.794 63 E CB 1.092 30.789 29.700 -0.004 0.000 1.210 63 E HN 0.380 nan 8.360 nan 0.000 0.414 64 E N 1.552 121.746 120.200 -0.009 0.000 2.452 64 E HA -0.117 4.233 4.350 0.000 0.000 0.261 64 E C -0.668 175.927 176.600 -0.009 0.000 0.987 64 E CA 0.437 56.831 56.400 -0.010 0.000 0.926 64 E CB 0.245 29.940 29.700 -0.007 0.000 0.934 64 E HN 0.444 nan 8.360 nan 0.000 0.452 65 D N 1.441 121.835 120.400 -0.010 0.000 3.099 65 D HA -0.168 4.472 4.640 0.000 0.000 0.213 65 D C -0.870 175.426 176.300 -0.007 0.000 1.121 65 D CA 0.617 54.613 54.000 -0.007 0.000 0.951 65 D CB -1.369 39.428 40.800 -0.004 0.000 1.102 65 D HN 0.393 nan 8.370 nan 0.000 0.423 66 N N -0.352 118.340 118.700 -0.012 0.000 2.530 66 N HA 0.319 5.059 4.740 0.000 0.000 0.277 66 N C 1.271 176.775 175.510 -0.010 0.000 1.168 66 N CA 0.344 53.387 53.050 -0.012 0.000 0.979 66 N CB 1.214 39.689 38.487 -0.020 0.000 1.141 66 N HN 0.057 nan 8.380 nan 0.000 0.459 67 S N -1.150 114.549 115.700 -0.001 0.000 2.486 67 S HA 0.064 4.534 4.470 0.000 0.000 0.220 67 S C 0.460 175.070 174.600 0.017 0.000 1.011 67 S CA 0.070 58.275 58.200 0.008 0.000 0.921 67 S CB -0.095 63.113 63.200 0.013 0.000 0.785 67 S HN 0.464 nan 8.310 nan 0.000 0.517 68 T N 2.864 117.425 114.554 0.010 0.000 2.771 68 T HA 0.582 4.932 4.350 0.000 0.000 0.291 68 T C -0.482 174.205 174.700 -0.021 0.000 0.954 68 T CA -0.454 61.658 62.100 0.021 0.000 1.045 68 T CB 1.629 70.510 68.868 0.020 0.000 0.917 68 T HN 0.049 nan 8.240 nan 0.000 0.484 69 V N 4.879 124.784 119.914 -0.016 0.000 2.435 69 V HA 0.372 4.492 4.120 0.000 0.000 0.290 69 V C 0.040 175.922 176.094 -0.355 0.000 1.030 69 V CA -1.002 61.146 62.300 -0.253 0.000 0.881 69 V CB 1.424 33.012 31.823 -0.391 0.000 0.983 69 V HN 0.742 nan 8.190 nan 0.000 0.445 70 I N 3.932 124.245 120.570 -0.429 0.000 2.325 70 I HA 0.318 4.488 4.170 0.000 0.000 0.291 70 I C -0.537 175.250 176.117 -0.551 0.000 1.019 70 I CA -0.348 60.794 61.300 -0.263 0.000 1.302 70 I CB 0.818 38.776 38.000 -0.069 0.000 1.401 70 I HN 0.641 nan 8.210 nan 0.000 0.485 71 W N 8.059 129.283 121.300 -0.126 0.000 2.606 71 W HA 0.648 5.308 4.660 0.000 0.000 0.332 71 W C -0.402 176.044 176.519 -0.121 0.000 1.052 71 W CA -0.495 56.689 57.345 -0.268 0.000 1.223 71 W CB 1.378 30.701 29.460 -0.228 0.000 1.383 71 W HN 0.349 nan 8.180 nan 0.000 0.524 72 F N -0.628 119.315 119.950 -0.012 0.000 2.725 72 F HA 0.477 5.004 4.527 0.000 0.000 0.309 72 F C -1.424 174.336 175.800 -0.068 0.000 1.132 72 F CA -2.565 55.422 58.000 -0.020 0.000 0.957 72 F CB 0.351 39.356 39.000 0.008 0.000 1.286 72 F HN 0.320 nan 8.300 nan 0.000 0.440 73 W N 3.238 124.678 121.300 0.232 0.000 2.266 73 W HA 0.555 5.215 4.660 0.000 0.000 0.317 73 W C -0.510 176.052 176.519 0.071 0.000 1.310 73 W CA -0.496 56.859 57.345 0.017 0.000 1.207 73 W CB 1.349 30.716 29.460 -0.156 0.000 1.199 73 W HN 0.537 nan 8.180 nan 0.000 0.544 74 L N 5.950 127.345 121.223 0.287 0.000 2.265 74 L HA 0.318 4.658 4.340 0.000 0.000 0.289 74 L C -0.208 176.717 176.870 0.091 0.000 1.033 74 L CA -0.565 54.420 54.840 0.242 0.000 0.814 74 L CB -0.231 41.958 42.059 0.216 0.000 1.203 74 L HN 0.354 nan 8.230 nan 0.000 0.423 75 H N 3.416 122.609 119.070 0.206 0.000 2.482 75 H HA 0.226 4.782 4.556 0.000 0.000 0.344 75 H C -0.369 175.023 175.328 0.106 0.000 1.151 75 H CA -0.621 55.502 56.048 0.125 0.000 1.300 75 H CB 1.438 31.243 29.762 0.070 0.000 1.494 75 H HN 0.528 nan 8.280 nan 0.000 0.542 76 K N 1.147 121.681 120.400 0.222 0.000 2.448 76 K HA 0.248 4.568 4.320 0.000 0.000 0.278 76 K C 0.371 177.049 176.600 0.131 0.000 1.009 76 K CA 0.730 57.109 56.287 0.153 0.000 0.995 76 K CB 0.173 32.752 32.500 0.132 0.000 0.917 76 K HN 0.936 nan 8.250 nan 0.000 0.481 77 G N 2.667 111.532 108.800 0.108 0.000 2.225 77 G HA2 -0.166 3.794 3.960 0.000 0.000 0.203 77 G HA3 -0.166 3.794 3.960 0.000 0.000 0.203 77 G C -1.186 173.764 174.900 0.083 0.000 1.335 77 G CA -0.638 44.511 45.100 0.082 0.000 1.183 77 G HN 0.679 nan 8.290 nan 0.000 0.488 78 E N 0.783 121.026 120.200 0.071 0.000 2.392 78 E HA 0.490 4.840 4.350 0.000 0.000 0.264 78 E C 0.902 177.561 176.600 0.098 0.000 1.024 78 E CA 0.109 56.552 56.400 0.072 0.000 0.903 78 E CB 0.806 30.539 29.700 0.055 0.000 0.963 78 E HN 1.049 nan 8.360 nan 0.000 0.432 79 A N 4.268 127.153 122.820 0.107 0.000 2.546 79 A HA -0.004 4.316 4.320 0.000 0.000 0.243 79 A C -0.161 177.513 177.584 0.150 0.000 1.063 79 A CA 0.328 52.453 52.037 0.147 0.000 0.757 79 A CB 0.252 19.343 19.000 0.152 0.000 0.991 79 A HN 0.660 nan 8.150 nan 0.000 0.503 80 Q N 0.975 120.865 119.800 0.150 0.000 2.215 80 Q HA 0.536 4.876 4.340 0.000 0.000 0.256 80 Q C -0.486 175.520 176.000 0.009 0.000 0.972 80 Q CA -0.592 55.243 55.803 0.054 0.000 0.889 80 Q CB 1.625 30.376 28.738 0.023 0.000 1.281 80 Q HN 0.778 nan 8.270 nan 0.000 0.456 81 R N -0.002 120.401 120.500 -0.161 0.000 2.664 81 R HA 0.404 4.744 4.340 0.000 0.000 0.286 81 R C -0.711 175.418 176.300 -0.285 0.000 0.967 81 R CA -0.762 55.193 56.100 -0.242 0.000 0.933 81 R CB 1.386 31.472 30.300 -0.357 0.000 1.146 81 R HN 0.634 nan 8.270 nan 0.000 0.468 82 C N 3.957 123.229 119.300 -0.047 0.000 2.648 82 C HA 0.163 4.623 4.460 0.000 0.000 0.415 82 C C -1.084 173.872 174.990 -0.057 0.000 1.366 82 C CA -1.538 57.517 59.018 0.062 0.000 1.756 82 C CB -0.041 27.911 27.740 0.353 0.000 2.549 82 C HN 0.674 nan 8.230 nan 0.000 0.597 83 P HA -0.090 nan 4.420 nan 0.000 0.223 83 P C 1.446 178.745 177.300 -0.003 0.000 1.144 83 P CA 1.281 64.349 63.100 -0.054 0.000 0.783 83 P CB 0.182 31.869 31.700 -0.021 0.000 0.771 84 S N -1.125 114.593 115.700 0.030 0.000 2.357 84 S HA -0.055 4.415 4.470 0.000 0.000 0.209 84 S C 1.911 176.521 174.600 0.017 0.000 1.023 84 S CA 1.013 59.229 58.200 0.026 0.000 0.933 84 S CB -0.931 62.290 63.200 0.035 0.000 0.897 84 S HN 0.325 nan 8.310 nan 0.000 0.529 85 C N 0.306 119.622 119.300 0.028 0.000 2.634 85 C HA 0.662 5.122 4.460 0.000 0.000 0.268 85 C C 1.942 176.931 174.990 -0.002 0.000 1.322 85 C CA 0.142 59.171 59.018 0.018 0.000 1.737 85 C CB -0.671 27.087 27.740 0.029 0.000 1.976 85 C HN 0.920 nan 8.230 nan 0.000 0.547 86 G N 1.527 110.315 108.800 -0.020 0.000 2.159 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 86 G C 0.191 174.974 174.900 -0.196 0.000 0.977 86 G CA 0.866 45.902 45.100 -0.107 0.000 0.652 86 G HN 1.205 nan 8.290 nan 0.000 0.531 87 T N -0.892 113.629 114.554 -0.055 0.000 2.903 87 T HA 0.458 4.808 4.350 0.000 0.000 0.314 87 T C 0.391 175.007 174.700 -0.141 0.000 1.078 87 T CA 0.330 62.399 62.100 -0.051 0.000 1.114 87 T CB 0.768 69.616 68.868 -0.033 0.000 0.987 87 T HN 0.416 nan 8.240 nan 0.000 0.548 88 H N 0.982 120.002 119.070 -0.084 0.000 2.487 88 H HA 0.525 5.081 4.556 0.000 0.000 0.333 88 H C -0.991 174.233 175.328 -0.174 0.000 1.114 88 H CA -0.356 55.670 56.048 -0.037 0.000 1.310 88 H CB 0.525 30.271 29.762 -0.027 0.000 1.462 88 H HN 0.667 nan 8.280 nan 0.000 0.516 89 Y N 0.654 121.064 120.300 0.183 0.000 2.406 89 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 89 Y C -0.088 175.899 175.900 0.145 0.000 0.975 89 Y CA -0.906 57.291 58.100 0.161 0.000 1.056 89 Y CB 1.976 40.561 38.460 0.208 0.000 1.210 89 Y HN 0.475 nan 8.280 nan 0.000 0.448 90 K N 3.115 123.658 120.400 0.240 0.000 2.397 90 K HA 0.533 4.853 4.320 0.000 0.000 0.253 90 K C -1.662 175.033 176.600 0.159 0.000 0.932 90 K CA -0.893 55.502 56.287 0.179 0.000 0.795 90 K CB 1.494 34.066 32.500 0.120 0.000 1.159 90 K HN 0.635 nan 8.250 nan 0.000 0.424 91 L N 4.513 125.827 121.223 0.152 0.000 2.416 91 L HA 0.191 4.531 4.340 0.000 0.000 0.272 91 L C -0.415 176.517 176.870 0.104 0.000 1.161 91 L CA 0.296 55.213 54.840 0.128 0.000 0.845 91 L CB 1.373 43.510 42.059 0.130 0.000 1.119 91 L HN 0.465 nan 8.230 nan 0.000 0.464 92 V N 4.309 124.277 119.914 0.090 0.000 2.405 92 V HA 0.514 4.634 4.120 0.000 0.000 0.253 92 V C -2.242 173.903 176.094 0.084 0.000 0.963 92 V CA -1.431 60.917 62.300 0.080 0.000 1.003 92 V CB 0.058 31.920 31.823 0.065 0.000 1.251 92 V HN 0.694 nan 8.190 nan 0.000 0.520 93 P HA -0.060 nan 4.420 nan 0.000 0.277 93 P C 0.493 177.899 177.300 0.176 0.000 1.276 93 P CA 0.592 63.781 63.100 0.148 0.000 0.870 93 P CB 0.103 31.984 31.700 0.301 0.000 0.921 94 H N -2.376 116.708 119.070 0.024 0.000 2.769 94 H HA -0.263 4.293 4.556 0.000 0.000 0.365 94 H C 1.437 176.774 175.328 0.015 0.000 1.752 94 H CA 1.613 57.672 56.048 0.018 0.000 1.230 94 H CB -1.026 28.744 29.762 0.014 0.000 1.257 94 H HN 0.486 nan 8.280 nan 0.000 0.578 95 Q N -2.248 117.663 119.800 0.184 0.000 1.684 95 Q HA -0.258 4.082 4.340 0.000 0.000 0.267 95 Q C 1.714 177.772 176.000 0.096 0.000 1.851 95 Q CA 2.471 58.346 55.803 0.120 0.000 0.926 95 Q CB -1.388 27.405 28.738 0.093 0.000 2.230 95 Q HN 0.975 nan 8.270 nan 0.000 0.475 96 L N -2.220 119.050 121.223 0.078 0.000 3.683 96 L HA -0.330 4.010 4.340 0.000 0.000 0.053 96 L C -0.056 176.840 176.870 0.044 0.000 4.276 96 L CA 2.567 57.403 54.840 -0.008 0.000 0.727 96 L CB -1.522 40.472 42.059 -0.109 0.000 3.467 96 L HN 1.134 nan 8.230 nan 0.000 0.839 97 A N 0.915 123.769 122.820 0.057 0.000 2.376 97 A HA 0.372 4.692 4.320 0.000 0.000 0.298 97 A C 0.255 177.943 177.584 0.174 0.000 1.271 97 A CA 0.106 52.199 52.037 0.093 0.000 0.926 97 A CB -0.568 18.482 19.000 0.084 0.000 1.141 97 A HN 0.548 nan 8.150 nan 0.000 0.539 98 H N 0.000 119.084 119.070 0.023 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.061 56.048 0.022 0.000 1.023 98 H CB 0.000 29.773 29.762 0.019 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496