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 1e8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.676 174.700 -0.039 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 K N 0.118 120.493 120.400 -0.042 0.000 2.057 2 K HA 0.056 4.384 4.320 0.014 0.000 0.207 2 K C 1.998 178.541 176.600 -0.095 0.000 1.049 2 K CA 1.172 57.400 56.287 -0.099 0.000 0.931 2 K CB -0.699 31.779 32.500 -0.036 0.000 0.714 2 K HN 0.567 nan 8.250 nan 0.000 0.440 3 L N 1.270 122.508 121.223 0.024 0.000 2.042 3 L HA -0.230 4.119 4.340 0.014 0.000 0.210 3 L C 2.104 179.009 176.870 0.058 0.000 1.076 3 L CA 1.616 56.510 54.840 0.090 0.000 0.749 3 L CB -0.196 41.910 42.059 0.078 0.000 0.893 3 L HN 0.273 nan 8.230 nan 0.000 0.432 4 E N -0.314 119.897 120.200 0.018 0.000 2.110 4 E HA -0.262 4.097 4.350 0.014 0.000 0.193 4 E C 1.957 178.557 176.600 0.000 0.000 0.988 4 E CA 1.454 57.865 56.400 0.018 0.000 0.804 4 E CB 0.020 29.725 29.700 0.009 0.000 0.745 4 E HN 0.577 nan 8.360 nan 0.000 0.458 5 E N -0.181 119.979 120.200 -0.067 0.000 2.077 5 E HA -0.180 4.179 4.350 0.014 0.000 0.193 5 E C 2.060 178.617 176.600 -0.072 0.000 0.989 5 E CA 0.876 57.216 56.400 -0.100 0.000 0.800 5 E CB -0.045 29.544 29.700 -0.186 0.000 0.746 5 E HN 0.337 nan 8.360 nan 0.000 0.452 6 H N 0.541 119.644 119.070 0.055 0.000 2.353 6 H HA -0.079 4.485 4.556 0.014 0.000 0.300 6 H C 2.313 177.693 175.328 0.086 0.000 1.090 6 H CA 1.005 57.094 56.048 0.068 0.000 1.327 6 H CB -0.331 29.468 29.762 0.062 0.000 1.383 6 H HN 0.144 nan 8.280 nan 0.000 0.508 7 L N 0.436 121.774 121.223 0.192 0.000 2.042 7 L HA -0.186 4.163 4.340 0.014 0.000 0.210 7 L C 2.639 179.603 176.870 0.157 0.000 1.076 7 L CA 1.637 56.576 54.840 0.165 0.000 0.749 7 L CB -0.339 41.796 42.059 0.126 0.000 0.893 7 L HN 0.198 nan 8.230 nan 0.000 0.432 8 E N 0.645 120.913 120.200 0.112 0.000 2.153 8 E HA -0.150 4.209 4.350 0.014 0.000 0.194 8 E C 2.101 178.777 176.600 0.126 0.000 0.988 8 E CA 1.419 57.877 56.400 0.095 0.000 0.811 8 E CB -0.378 29.354 29.700 0.054 0.000 0.746 8 E HN 0.330 nan 8.360 nan 0.000 0.466 9 G N 0.672 109.558 108.800 0.143 0.000 2.402 9 G HA2 -0.208 3.760 3.960 0.014 0.000 0.216 9 G HA3 -0.208 3.760 3.960 0.014 0.000 0.216 9 G C 1.703 176.726 174.900 0.205 0.000 1.162 9 G CA 0.939 46.137 45.100 0.163 0.000 0.777 9 G HN 0.339 nan 8.290 nan 0.000 0.539 10 I N 0.471 121.183 120.570 0.238 0.000 2.179 10 I HA -0.172 4.006 4.170 0.014 0.000 0.242 10 I C 2.770 179.109 176.117 0.369 0.000 1.088 10 I CA 0.602 62.088 61.300 0.310 0.000 1.357 10 I CB -0.240 37.942 38.000 0.304 0.000 1.051 10 I HN 0.028 nan 8.210 nan 0.000 0.409 11 V N 1.017 121.117 119.914 0.310 0.000 2.343 11 V HA -0.283 3.846 4.120 0.014 0.000 0.247 11 V C 2.234 178.506 176.094 0.297 0.000 1.051 11 V CA 2.220 64.680 62.300 0.267 0.000 1.036 11 V CB -0.979 30.898 31.823 0.090 0.000 0.654 11 V HN 0.485 nan 8.190 nan 0.000 0.451 12 N N 0.488 119.332 118.700 0.239 0.000 2.120 12 N HA -0.128 4.620 4.740 0.014 0.000 0.188 12 N C 1.586 177.218 175.510 0.203 0.000 1.024 12 N CA 1.657 54.833 53.050 0.210 0.000 0.852 12 N CB -0.265 38.301 38.487 0.131 0.000 1.003 12 N HN 0.502 nan 8.380 nan 0.000 0.424 13 I N -0.648 120.054 120.570 0.221 0.000 2.439 13 I HA -0.182 3.997 4.170 0.014 0.000 0.251 13 I C 1.825 178.076 176.117 0.222 0.000 1.139 13 I CA 0.470 61.910 61.300 0.233 0.000 1.438 13 I CB -0.318 37.848 38.000 0.277 0.000 1.085 13 I HN 0.105 nan 8.210 nan 0.000 0.427 14 F N 1.791 121.722 119.950 -0.031 0.000 2.065 14 F HA -0.312 4.224 4.527 0.015 0.000 0.298 14 F C 2.444 178.104 175.800 -0.234 0.000 1.112 14 F CA 2.104 59.897 58.000 -0.345 0.000 1.212 14 F CB -0.490 38.162 39.000 -0.580 0.000 0.975 14 F HN 0.095 nan 8.300 nan 0.000 0.476 15 H N -0.778 118.318 119.070 0.042 0.000 2.462 15 H HA -0.115 4.447 4.556 0.011 0.000 0.292 15 H C 2.229 177.456 175.328 -0.169 0.000 1.049 15 H CA 1.314 57.306 56.048 -0.094 0.000 1.334 15 H CB -0.322 29.451 29.762 0.019 0.000 1.404 15 H HN 0.447 nan 8.280 nan 0.000 0.544 16 Q N 0.132 119.912 119.800 -0.033 0.000 2.133 16 Q HA -0.249 4.100 4.340 0.014 0.000 0.208 16 Q C 1.012 176.772 176.000 -0.400 0.000 0.991 16 Q CA 1.917 57.590 55.803 -0.218 0.000 0.867 16 Q CB -0.035 28.555 28.738 -0.247 0.000 0.911 16 Q HN 0.601 nan 8.270 nan 0.000 0.417 17 Y N -0.538 119.665 120.300 -0.162 0.000 2.436 17 Y HA 0.021 4.579 4.550 0.013 0.000 0.288 17 Y C 2.786 178.540 175.900 -0.244 0.000 1.112 17 Y CA 0.845 58.838 58.100 -0.179 0.000 1.220 17 Y CB 0.049 38.417 38.460 -0.153 0.000 1.073 17 Y HN 0.273 nan 8.280 nan 0.000 0.552 18 S N -0.085 115.441 115.700 -0.290 0.000 2.453 18 S HA -0.123 4.355 4.470 0.014 0.000 0.231 18 S C 1.878 176.422 174.600 -0.093 0.000 1.005 18 S CA 1.024 59.042 58.200 -0.303 0.000 0.949 18 S CB -1.160 61.648 63.200 -0.654 0.000 0.774 18 S HN 0.307 nan 8.310 nan 0.000 0.510 19 V N -0.376 119.445 119.914 -0.155 0.000 3.306 19 V HA 0.190 4.318 4.120 0.014 0.000 0.264 19 V C 2.218 178.180 176.094 -0.219 0.000 1.149 19 V CA 0.592 62.706 62.300 -0.309 0.000 1.143 19 V CB -0.977 30.493 31.823 -0.588 0.000 0.767 19 V HN 0.326 nan 8.190 nan 0.000 0.476 20 R N 0.828 121.259 120.500 -0.115 0.000 2.075 20 R HA 0.128 4.477 4.340 0.014 0.000 0.232 20 R C 0.494 176.801 176.300 0.011 0.000 1.126 20 R CA 0.983 57.043 56.100 -0.067 0.000 0.963 20 R CB -0.081 30.190 30.300 -0.049 0.000 0.858 20 R HN 0.412 nan 8.270 nan 0.000 0.435 21 K N -0.475 119.959 120.400 0.057 0.000 2.469 21 K HA 0.336 4.665 4.320 0.014 0.000 0.254 21 K C 0.104 176.787 176.600 0.138 0.000 0.939 21 K CA 0.143 56.482 56.287 0.087 0.000 0.812 21 K CB 2.316 34.852 32.500 0.059 0.000 1.301 21 K HN 0.239 nan 8.250 nan 0.000 0.433 22 G N 1.326 110.208 108.800 0.138 0.000 2.574 22 G HA2 -0.347 3.621 3.960 0.014 0.000 0.282 22 G HA3 -0.347 3.621 3.960 0.014 0.000 0.282 22 G C -0.090 174.937 174.900 0.212 0.000 1.257 22 G CA 0.454 45.642 45.100 0.147 0.000 0.956 22 G HN 0.866 nan 8.290 nan 0.000 0.560 23 H N 0.270 119.411 119.070 0.119 0.000 3.064 23 H HA 0.237 4.801 4.556 0.012 0.000 0.329 23 H C 1.373 176.878 175.328 0.294 0.000 1.020 23 H CA 0.564 56.693 56.048 0.135 0.000 1.402 23 H CB 0.018 29.846 29.762 0.111 0.000 1.379 23 H HN 0.339 nan 8.280 nan 0.000 0.594 24 F N 1.984 121.890 119.950 -0.072 0.000 2.407 24 F HA -0.060 4.475 4.527 0.014 0.000 0.299 24 F C 1.760 177.722 175.800 0.271 0.000 1.097 24 F CA 1.005 59.037 58.000 0.053 0.000 1.422 24 F CB -0.189 38.787 39.000 -0.041 0.000 1.067 24 F HN 0.636 nan 8.300 nan 0.000 0.539 25 D N -0.634 120.233 120.400 0.779 0.000 2.479 25 D HA 0.085 4.733 4.640 0.014 0.000 0.218 25 D C 0.039 176.663 176.300 0.539 0.000 1.177 25 D CA 0.327 54.734 54.000 0.679 0.000 0.830 25 D CB 0.370 41.556 40.800 0.643 0.000 1.014 25 D HN 0.174 nan 8.370 nan 0.000 0.503 26 T N -2.343 112.438 114.554 0.379 0.000 2.903 26 T HA 0.587 4.945 4.350 0.014 0.000 0.299 26 T C -0.478 174.285 174.700 0.105 0.000 1.093 26 T CA -0.901 61.344 62.100 0.240 0.000 1.002 26 T CB 1.366 70.299 68.868 0.108 0.000 1.127 26 T HN -0.067 nan 8.240 nan 0.000 0.488 27 L N 3.205 124.480 121.223 0.086 0.000 2.264 27 L HA 0.519 4.868 4.340 0.014 0.000 0.289 27 L C 1.129 178.110 176.870 0.184 0.000 1.044 27 L CA -0.809 54.066 54.840 0.060 0.000 0.807 27 L CB 1.461 43.553 42.059 0.054 0.000 1.192 27 L HN 0.998 nan 8.230 nan 0.000 0.425 28 S N 2.094 117.879 115.700 0.141 0.000 2.634 28 S HA 0.150 4.629 4.470 0.014 0.000 0.261 28 S C 0.978 175.634 174.600 0.093 0.000 1.271 28 S CA -0.555 57.727 58.200 0.137 0.000 0.985 28 S CB 1.228 64.467 63.200 0.065 0.000 0.968 28 S HN 0.699 nan 8.310 nan 0.000 0.568 29 K N 0.464 120.773 120.400 -0.152 0.000 2.097 29 K HA -0.051 4.278 4.320 0.014 0.000 0.206 29 K C 2.095 178.585 176.600 -0.183 0.000 1.049 29 K CA 1.347 57.334 56.287 -0.499 0.000 0.933 29 K CB -1.122 30.877 32.500 -0.835 0.000 0.717 29 K HN 0.815 nan 8.250 nan 0.000 0.442 30 G N 0.639 109.377 108.800 -0.102 0.000 2.408 30 G HA2 -0.223 3.745 3.960 0.014 0.000 0.217 30 G HA3 -0.223 3.745 3.960 0.014 0.000 0.217 30 G C 1.094 175.995 174.900 0.000 0.000 1.150 30 G CA 0.641 45.713 45.100 -0.046 0.000 0.776 30 G HN 0.389 nan 8.290 nan 0.000 0.542 31 E N -0.347 119.870 120.200 0.028 0.000 2.072 31 E HA -0.053 4.306 4.350 0.014 0.000 0.191 31 E C 2.357 178.967 176.600 0.016 0.000 0.985 31 E CA 0.582 57.019 56.400 0.062 0.000 0.801 31 E CB -0.160 29.578 29.700 0.063 0.000 0.750 31 E HN 0.319 nan 8.360 nan 0.000 0.452 32 L N 1.842 123.093 121.223 0.046 0.000 2.083 32 L HA -0.193 4.155 4.340 0.014 0.000 0.209 32 L C 2.242 179.106 176.870 -0.009 0.000 1.083 32 L CA 1.821 56.697 54.840 0.061 0.000 0.752 32 L CB -0.252 41.951 42.059 0.241 0.000 0.899 32 L HN -0.077 nan 8.230 nan 0.000 0.433 33 K N -1.060 119.331 120.400 -0.014 0.000 2.057 33 K HA -0.225 4.104 4.320 0.014 0.000 0.207 33 K C 2.096 178.661 176.600 -0.059 0.000 1.049 33 K CA 1.745 58.014 56.287 -0.029 0.000 0.931 33 K CB -0.159 32.321 32.500 -0.033 0.000 0.714 33 K HN 0.500 nan 8.250 nan 0.000 0.440 34 Q N 0.617 120.378 119.800 -0.064 0.000 2.050 34 Q HA -0.167 4.181 4.340 0.014 0.000 0.202 34 Q C 2.276 178.086 176.000 -0.317 0.000 0.980 34 Q CA 1.685 57.449 55.803 -0.065 0.000 0.840 34 Q CB -0.149 28.654 28.738 0.108 0.000 0.898 34 Q HN 0.406 nan 8.270 nan 0.000 0.424 35 L N 0.484 121.306 121.223 -0.669 0.000 1.994 35 L HA -0.226 4.122 4.340 0.014 0.000 0.208 35 L C 2.122 178.788 176.870 -0.340 0.000 1.071 35 L CA 1.197 55.457 54.840 -0.967 0.000 0.745 35 L CB -0.162 41.439 42.059 -0.762 0.000 0.892 35 L HN 0.241 nan 8.230 nan 0.000 0.431 36 L N -0.537 120.585 121.223 -0.167 0.000 1.994 36 L HA -0.220 4.128 4.340 0.014 0.000 0.208 36 L C 2.746 179.586 176.870 -0.050 0.000 1.071 36 L CA 2.038 56.838 54.840 -0.067 0.000 0.745 36 L CB -1.163 40.881 42.059 -0.024 0.000 0.892 36 L HN 0.481 nan 8.230 nan 0.000 0.431 37 T N -2.781 111.743 114.554 -0.050 0.000 2.821 37 T HA -0.219 4.140 4.350 0.014 0.000 0.267 37 T C 1.858 176.555 174.700 -0.006 0.000 1.046 37 T CA 1.234 63.323 62.100 -0.019 0.000 1.139 37 T CB -0.122 68.740 68.868 -0.010 0.000 0.871 37 T HN 0.215 nan 8.240 nan 0.000 0.454 38 K N 0.369 120.762 120.400 -0.012 0.000 2.211 38 K HA 0.063 4.392 4.320 0.014 0.000 0.201 38 K C 1.996 178.622 176.600 0.042 0.000 1.052 38 K CA 0.559 56.867 56.287 0.036 0.000 0.973 38 K CB 0.321 32.881 32.500 0.099 0.000 0.766 38 K HN 0.201 nan 8.250 nan 0.000 0.466 39 E N -0.118 120.089 120.200 0.011 0.000 2.431 39 E HA 0.022 4.381 4.350 0.014 0.000 0.200 39 E C 0.415 177.038 176.600 0.038 0.000 0.995 39 E CA 0.256 56.683 56.400 0.046 0.000 0.915 39 E CB 0.768 30.504 29.700 0.060 0.000 0.930 39 E HN 0.129 nan 8.360 nan 0.000 0.496 40 L N 0.087 121.320 121.223 0.018 0.000 3.122 40 L HA 0.347 4.696 4.340 0.014 0.000 0.274 40 L C 1.499 178.384 176.870 0.025 0.000 1.222 40 L CA -0.138 54.717 54.840 0.024 0.000 1.028 40 L CB -0.114 41.952 42.059 0.011 0.000 1.386 40 L HN -0.095 nan 8.230 nan 0.000 0.578 41 A N 0.044 122.878 122.820 0.023 0.000 2.024 41 A HA -0.156 4.173 4.320 0.014 0.000 0.220 41 A C 1.604 179.205 177.584 0.028 0.000 1.164 41 A CA 1.646 53.696 52.037 0.022 0.000 0.643 41 A CB -0.275 18.737 19.000 0.020 0.000 0.806 41 A HN 0.542 nan 8.150 nan 0.000 0.451 42 N N -1.343 117.379 118.700 0.036 0.000 2.235 42 N HA 0.051 4.800 4.740 0.014 0.000 0.209 42 N C 0.424 175.990 175.510 0.093 0.000 1.122 42 N CA 0.770 53.846 53.050 0.043 0.000 0.845 42 N CB 0.699 39.195 38.487 0.016 0.000 1.004 42 N HN 0.423 nan 8.380 nan 0.000 0.499 43 T N -0.030 114.579 114.554 0.091 0.000 3.058 43 T HA 0.351 4.709 4.350 0.014 0.000 0.247 43 T C 0.803 175.539 174.700 0.060 0.000 0.987 43 T CA 0.268 62.443 62.100 0.125 0.000 1.062 43 T CB 1.119 70.042 68.868 0.093 0.000 1.048 43 T HN -0.016 nan 8.240 nan 0.000 0.468 44 I N 2.079 122.666 120.570 0.029 0.000 2.378 44 I HA 0.379 4.558 4.170 0.014 0.000 0.291 44 I C -0.234 175.886 176.117 0.006 0.000 0.992 44 I CA -0.969 60.332 61.300 0.002 0.000 1.154 44 I CB 1.999 39.993 38.000 -0.010 0.000 1.315 44 I HN -0.083 nan 8.210 nan 0.000 0.448 45 K N 4.854 125.252 120.400 -0.003 0.000 2.401 45 K HA 0.091 4.420 4.320 0.014 0.000 0.278 45 K C 0.378 176.977 176.600 -0.002 0.000 1.018 45 K CA 0.466 56.752 56.287 -0.000 0.000 0.981 45 K CB 0.092 32.587 32.500 -0.010 0.000 0.933 45 K HN 0.613 nan 8.250 nan 0.000 0.477 46 N N 2.170 120.871 118.700 0.002 0.000 2.708 46 N HA -0.252 4.497 4.740 0.014 0.000 0.249 46 N C 0.313 175.823 175.510 0.001 0.000 1.097 46 N CA 0.444 53.494 53.050 0.001 0.000 0.710 46 N CB -0.929 37.556 38.487 -0.002 0.000 1.032 46 N HN 0.512 nan 8.380 nan 0.000 0.551 47 I N 0.558 121.129 120.570 0.002 0.000 2.850 47 I HA -0.172 4.006 4.170 0.014 0.000 0.266 47 I C 1.599 177.716 176.117 0.001 0.000 1.257 47 I CA 1.502 62.803 61.300 0.001 0.000 1.465 47 I CB 0.053 38.054 38.000 0.002 0.000 1.091 47 I HN 0.155 nan 8.210 nan 0.000 0.467 48 K N 0.146 120.547 120.400 0.002 0.000 2.432 48 K HA -0.001 4.328 4.320 0.014 0.000 0.196 48 K C -0.056 176.544 176.600 -0.000 0.000 1.038 48 K CA 0.193 56.480 56.287 0.001 0.000 0.986 48 K CB -0.083 32.419 32.500 0.003 0.000 0.782 48 K HN 0.296 nan 8.250 nan 0.000 0.485 49 D N 1.526 121.926 120.400 -0.000 0.000 2.312 49 D HA -0.009 4.639 4.640 0.014 0.000 0.252 49 D C 0.789 177.088 176.300 -0.002 0.000 1.150 49 D CA 0.093 54.092 54.000 -0.001 0.000 0.870 49 D CB 1.556 42.355 40.800 -0.001 0.000 1.153 49 D HN -0.077 nan 8.370 nan 0.000 0.457 50 K N 2.362 122.759 120.400 -0.004 0.000 2.059 50 K HA -0.271 4.058 4.320 0.014 0.000 0.212 50 K C 1.603 178.202 176.600 -0.002 0.000 1.050 50 K CA 1.564 57.847 56.287 -0.007 0.000 0.927 50 K CB -0.004 32.490 32.500 -0.010 0.000 0.714 50 K HN 0.417 nan 8.250 nan 0.000 0.447 51 A N 0.670 123.490 122.820 -0.000 0.000 1.940 51 A HA -0.113 4.216 4.320 0.014 0.000 0.219 51 A C 2.265 179.854 177.584 0.008 0.000 1.176 51 A CA 1.741 53.780 52.037 0.003 0.000 0.631 51 A CB -0.578 18.423 19.000 0.001 0.000 0.814 51 A HN 0.207 nan 8.150 nan 0.000 0.446 52 V N 0.031 119.948 119.914 0.005 0.000 2.307 52 V HA -0.251 3.878 4.120 0.014 0.000 0.245 52 V C 2.416 178.520 176.094 0.017 0.000 1.045 52 V CA 1.959 64.263 62.300 0.006 0.000 1.024 52 V CB -0.643 31.181 31.823 0.001 0.000 0.651 52 V HN 0.572 nan 8.190 nan 0.000 0.449 53 I N 0.093 120.673 120.570 0.017 0.000 2.127 53 I HA -0.255 3.923 4.170 0.014 0.000 0.241 53 I C 2.353 178.505 176.117 0.059 0.000 1.075 53 I CA 1.746 63.064 61.300 0.029 0.000 1.334 53 I CB -0.503 37.503 38.000 0.010 0.000 1.040 53 I HN 0.319 nan 8.210 nan 0.000 0.405 54 D N 0.776 121.200 120.400 0.040 0.000 2.106 54 D HA -0.212 4.437 4.640 0.014 0.000 0.191 54 D C 2.127 178.487 176.300 0.099 0.000 0.997 54 D CA 1.412 55.447 54.000 0.059 0.000 0.834 54 D CB -0.307 40.507 40.800 0.024 0.000 0.956 54 D HN 0.401 nan 8.370 nan 0.000 0.448 55 E N -0.072 120.163 120.200 0.060 0.000 2.110 55 E HA -0.114 4.245 4.350 0.014 0.000 0.193 55 E C 2.378 179.009 176.600 0.053 0.000 0.988 55 E CA 0.332 56.762 56.400 0.050 0.000 0.804 55 E CB -0.041 29.672 29.700 0.021 0.000 0.745 55 E HN 0.322 nan 8.360 nan 0.000 0.458 56 I N 0.400 121.004 120.570 0.056 0.000 2.226 56 I HA -0.266 3.913 4.170 0.014 0.000 0.245 56 I C 2.255 178.416 176.117 0.074 0.000 1.100 56 I CA 0.992 62.317 61.300 0.042 0.000 1.374 56 I CB -0.186 37.835 38.000 0.035 0.000 1.057 56 I HN 0.088 nan 8.210 nan 0.000 0.413 57 F N 1.326 121.273 119.950 -0.006 0.000 2.134 57 F HA -0.250 4.286 4.527 0.016 0.000 0.299 57 F C 2.653 178.455 175.800 0.003 0.000 1.097 57 F CA 1.535 59.538 58.000 0.005 0.000 1.264 57 F CB -0.168 38.837 39.000 0.008 0.000 1.001 57 F HN 0.021 nan 8.300 nan 0.000 0.479 58 Q N 0.445 120.348 119.800 0.171 0.000 2.050 58 Q HA -0.115 4.234 4.340 0.014 0.000 0.202 58 Q C 2.578 178.544 176.000 -0.057 0.000 0.980 58 Q CA 1.543 57.384 55.803 0.064 0.000 0.840 58 Q CB -1.419 27.380 28.738 0.102 0.000 0.898 58 Q HN 0.563 nan 8.270 nan 0.000 0.424 59 G N 0.795 109.569 108.800 -0.043 0.000 2.440 59 G HA2 -0.210 3.758 3.960 0.014 0.000 0.218 59 G HA3 -0.210 3.758 3.960 0.014 0.000 0.218 59 G C 1.550 176.381 174.900 -0.114 0.000 1.154 59 G CA 0.622 45.682 45.100 -0.066 0.000 0.767 59 G HN 0.277 nan 8.290 nan 0.000 0.552 60 L N 0.137 121.262 121.223 -0.163 0.000 2.156 60 L HA 0.070 4.418 4.340 0.014 0.000 0.208 60 L C 1.105 177.825 176.870 -0.249 0.000 1.095 60 L CA 0.434 55.155 54.840 -0.199 0.000 0.770 60 L CB -0.164 41.774 42.059 -0.201 0.000 0.914 60 L HN 0.082 nan 8.230 nan 0.000 0.439 61 D N 0.692 120.871 120.400 -0.369 0.000 2.608 61 D HA 0.155 4.803 4.640 0.014 0.000 0.224 61 D C 1.142 177.343 176.300 -0.165 0.000 1.123 61 D CA 0.180 53.976 54.000 -0.340 0.000 1.030 61 D CB 0.984 41.456 40.800 -0.546 0.000 1.093 61 D HN 0.146 nan 8.370 nan 0.000 0.497 62 A N 3.443 126.190 122.820 -0.122 0.000 2.019 62 A HA -0.204 4.125 4.320 0.014 0.000 0.219 62 A C 1.737 179.290 177.584 -0.052 0.000 1.164 62 A CA 1.164 53.154 52.037 -0.077 0.000 0.644 62 A CB -0.270 18.689 19.000 -0.068 0.000 0.805 62 A HN 0.583 nan 8.150 nan 0.000 0.449 63 N N -1.305 117.366 118.700 -0.049 0.000 2.230 63 N HA -0.009 4.739 4.740 0.014 0.000 0.202 63 N C -0.143 175.359 175.510 -0.014 0.000 1.119 63 N CA 0.356 53.391 53.050 -0.026 0.000 0.851 63 N CB -0.133 38.343 38.487 -0.020 0.000 0.990 63 N HN 0.294 nan 8.380 nan 0.000 0.497 64 Q N 0.705 120.492 119.800 -0.022 0.000 2.453 64 Q HA -0.164 4.184 4.340 0.014 0.000 0.294 64 Q C -0.601 175.420 176.000 0.035 0.000 1.295 64 Q CA 1.387 57.194 55.803 0.008 0.000 0.853 64 Q CB -1.772 26.974 28.738 0.014 0.000 1.193 64 Q HN 0.834 nan 8.270 nan 0.000 0.461 65 D N -1.089 119.331 120.400 0.033 0.000 2.368 65 D HA 0.092 4.741 4.640 0.014 0.000 0.218 65 D C 0.173 176.534 176.300 0.100 0.000 1.112 65 D CA 0.097 54.127 54.000 0.051 0.000 0.834 65 D CB 0.226 41.044 40.800 0.029 0.000 0.953 65 D HN 0.423 nan 8.370 nan 0.000 0.505 66 E N -0.991 119.310 120.200 0.169 0.000 3.286 66 E HA -0.168 4.191 4.350 0.014 0.000 0.292 66 E C -0.573 176.269 176.600 0.403 0.000 0.928 66 E CA 0.641 57.238 56.400 0.327 0.000 0.982 66 E CB -0.825 28.989 29.700 0.190 0.000 1.500 66 E HN 0.428 nan 8.360 nan 0.000 0.441 67 Q N -0.357 119.596 119.800 0.256 0.000 2.421 67 Q HA 0.502 4.851 4.340 0.014 0.000 0.280 67 Q C -0.575 175.469 176.000 0.074 0.000 1.085 67 Q CA -0.660 55.275 55.803 0.219 0.000 0.807 67 Q CB 2.604 31.414 28.738 0.120 0.000 1.405 67 Q HN 0.003 nan 8.270 nan 0.000 0.419 68 V N 2.962 122.942 119.914 0.110 0.000 2.311 68 V HA 0.135 4.263 4.120 0.014 0.000 0.275 68 V C -0.089 176.121 176.094 0.192 0.000 1.022 68 V CA -0.685 61.648 62.300 0.055 0.000 0.830 68 V CB 0.910 32.758 31.823 0.041 0.000 1.012 68 V HN 0.735 nan 8.190 nan 0.000 0.452 69 D N 2.883 123.362 120.400 0.132 0.000 2.433 69 D HA 0.092 4.741 4.640 0.014 0.000 0.255 69 D C 1.009 177.390 176.300 0.135 0.000 1.226 69 D CA -0.591 53.520 54.000 0.185 0.000 1.015 69 D CB 0.675 41.527 40.800 0.086 0.000 1.091 69 D HN 0.228 nan 8.370 nan 0.000 0.527 70 F N -0.296 119.588 119.950 -0.110 0.000 2.134 70 F HA -0.139 4.392 4.527 0.008 0.000 0.299 70 F C 2.381 178.092 175.800 -0.147 0.000 1.097 70 F CA 1.699 59.420 58.000 -0.465 0.000 1.264 70 F CB -0.272 38.349 39.000 -0.632 0.000 1.001 70 F HN 0.375 nan 8.300 nan 0.000 0.479 71 Q N 0.707 120.451 119.800 -0.093 0.000 2.084 71 Q HA -0.206 4.142 4.340 0.014 0.000 0.202 71 Q C 2.024 177.935 176.000 -0.149 0.000 0.978 71 Q CA 2.199 57.936 55.803 -0.110 0.000 0.844 71 Q CB -0.303 28.430 28.738 -0.010 0.000 0.898 71 Q HN 0.577 nan 8.270 nan 0.000 0.426 72 E N -0.920 119.224 120.200 -0.094 0.000 2.106 72 E HA -0.163 4.195 4.350 0.014 0.000 0.192 72 E C 1.591 178.129 176.600 -0.104 0.000 0.984 72 E CA 0.978 57.323 56.400 -0.091 0.000 0.806 72 E CB -0.273 29.388 29.700 -0.066 0.000 0.750 72 E HN 0.420 nan 8.360 nan 0.000 0.458 73 F N 1.424 121.217 119.950 -0.262 0.000 2.269 73 F HA -0.141 4.393 4.527 0.012 0.000 0.301 73 F C 1.809 177.397 175.800 -0.354 0.000 1.082 73 F CA 0.969 58.816 58.000 -0.255 0.000 1.360 73 F CB 0.007 38.873 39.000 -0.222 0.000 1.041 73 F HN -0.075 nan 8.300 nan 0.000 0.512 74 I N -0.576 119.725 120.570 -0.449 0.000 2.335 74 I HA -0.335 3.844 4.170 0.014 0.000 0.251 74 I C 2.419 178.329 176.117 -0.345 0.000 1.129 74 I CA 1.336 62.374 61.300 -0.437 0.000 1.402 74 I CB -0.704 37.099 38.000 -0.329 0.000 1.069 74 I HN 0.072 nan 8.210 nan 0.000 0.424 75 S N 0.813 116.348 115.700 -0.275 0.000 2.383 75 S HA -0.192 4.286 4.470 0.014 0.000 0.229 75 S C 1.916 176.366 174.600 -0.250 0.000 1.030 75 S CA 1.331 59.401 58.200 -0.216 0.000 1.002 75 S CB -0.376 62.725 63.200 -0.165 0.000 0.829 75 S HN 0.339 nan 8.310 nan 0.000 0.467 76 L N 1.775 122.792 121.223 -0.343 0.000 2.046 76 L HA -0.013 4.336 4.340 0.014 0.000 0.208 76 L C 2.137 178.784 176.870 -0.371 0.000 1.077 76 L CA 1.512 56.139 54.840 -0.354 0.000 0.747 76 L CB -0.682 41.113 42.059 -0.441 0.000 0.896 76 L HN 0.121 nan 8.230 nan 0.000 0.432 77 V N 0.115 119.727 119.914 -0.504 0.000 2.407 77 V HA -0.292 3.837 4.120 0.014 0.000 0.248 77 V C 2.795 178.768 176.094 -0.202 0.000 1.055 77 V CA 1.602 63.695 62.300 -0.345 0.000 1.049 77 V CB -1.306 30.317 31.823 -0.334 0.000 0.662 77 V HN 0.622 nan 8.190 nan 0.000 0.455 78 A N -0.171 122.533 122.820 -0.195 0.000 1.898 78 A HA -0.160 4.168 4.320 0.014 0.000 0.216 78 A C 2.177 179.692 177.584 -0.116 0.000 1.181 78 A CA 1.818 53.774 52.037 -0.135 0.000 0.620 78 A CB -0.508 18.416 19.000 -0.126 0.000 0.819 78 A HN 0.493 nan 8.150 nan 0.000 0.442 79 I N -0.224 120.269 120.570 -0.129 0.000 2.179 79 I HA -0.302 3.877 4.170 0.014 0.000 0.242 79 I C 2.978 179.040 176.117 -0.093 0.000 1.088 79 I CA 1.153 62.389 61.300 -0.106 0.000 1.357 79 I CB -0.289 37.645 38.000 -0.110 0.000 1.051 79 I HN 0.363 nan 8.210 nan 0.000 0.409 80 A N 0.653 123.412 122.820 -0.102 0.000 1.902 80 A HA -0.154 4.175 4.320 0.014 0.000 0.217 80 A C 2.288 179.844 177.584 -0.046 0.000 1.181 80 A CA 1.368 53.364 52.037 -0.069 0.000 0.623 80 A CB -0.847 18.110 19.000 -0.071 0.000 0.818 80 A HN 0.378 nan 8.150 nan 0.000 0.443 81 L N -0.596 120.596 121.223 -0.052 0.000 2.083 81 L HA -0.198 4.151 4.340 0.014 0.000 0.209 81 L C 2.637 179.503 176.870 -0.007 0.000 1.083 81 L CA 1.899 56.725 54.840 -0.024 0.000 0.752 81 L CB -0.342 41.692 42.059 -0.041 0.000 0.899 81 L HN 0.496 nan 8.230 nan 0.000 0.433 82 K N 0.342 120.724 120.400 -0.031 0.000 2.057 82 K HA -0.181 4.148 4.320 0.014 0.000 0.206 82 K C 2.143 178.748 176.600 0.009 0.000 1.050 82 K CA 1.292 57.578 56.287 -0.003 0.000 0.935 82 K CB -0.076 32.402 32.500 -0.037 0.000 0.715 82 K HN 0.247 nan 8.250 nan 0.000 0.439 83 A N 1.293 124.075 122.820 -0.063 0.000 1.858 83 A HA -0.119 4.210 4.320 0.014 0.000 0.216 83 A C 2.394 179.804 177.584 -0.289 0.000 1.190 83 A CA 1.982 53.930 52.037 -0.149 0.000 0.617 83 A CB -1.020 17.898 19.000 -0.137 0.000 0.827 83 A HN 0.498 nan 8.150 nan 0.000 0.443 84 A N -1.170 121.554 122.820 -0.160 0.000 1.917 84 A HA -0.285 4.044 4.320 0.014 0.000 0.219 84 A C 2.141 179.731 177.584 0.011 0.000 1.182 84 A CA 1.931 53.932 52.037 -0.061 0.000 0.633 84 A CB -1.029 18.044 19.000 0.122 0.000 0.819 84 A HN 0.801 nan 8.150 nan 0.000 0.448 85 H N -2.748 116.300 119.070 -0.036 0.000 2.457 85 H HA -0.144 4.421 4.556 0.015 0.000 0.294 85 H C 1.797 177.136 175.328 0.019 0.000 1.064 85 H CA 1.709 57.761 56.048 0.007 0.000 1.330 85 H CB -0.125 29.642 29.762 0.007 0.000 1.395 85 H HN 0.607 nan 8.280 nan 0.000 0.541 86 Y N 1.568 121.767 120.300 -0.168 0.000 2.373 86 Y HA -0.093 4.466 4.550 0.014 0.000 0.293 86 Y C 1.195 177.005 175.900 -0.149 0.000 1.129 86 Y CA 0.488 58.474 58.100 -0.189 0.000 1.226 86 Y CB -0.253 38.120 38.460 -0.145 0.000 1.000 86 Y HN 0.260 nan 8.280 nan 0.000 0.549 87 H N 0.000 119.089 119.070 0.031 0.000 2.539 87 H HA 0.000 4.565 4.556 0.014 0.000 0.296 87 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 87 H CB 0.000 29.763 29.762 0.002 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496