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 3mlf_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAXK TLKELRTDYG LTQKELGDLF KVSSRTIQNX EKDSTNIKDS DATA SEQUENCE LLSKYXSAFN VKYDDIFLGN EYENFVFTND KKKSIILAFK EK 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.564 175.510 0.090 0.000 1.280 -7 N CA 0.000 53.060 53.050 0.017 0.000 0.885 -7 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 -6 L N 4.148 125.414 121.223 0.071 0.000 2.217 -6 L HA 0.134 4.473 4.340 -0.001 0.000 0.211 -6 L C 1.686 178.672 176.870 0.192 0.000 1.107 -6 L CA 1.590 56.509 54.840 0.132 0.000 0.783 -6 L CB -0.755 41.366 42.059 0.104 0.000 0.919 -6 L HN 0.727 nan 8.230 nan 0.000 0.442 -5 Y N -2.069 118.201 120.300 -0.051 0.000 2.420 -5 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 -5 Y C 2.109 178.037 175.900 0.047 0.000 1.119 -5 Y CA 1.175 59.181 58.100 -0.157 0.000 1.229 -5 Y CB -0.102 38.066 38.460 -0.486 0.000 1.026 -5 Y HN 0.188 nan 8.280 nan 0.000 0.554 -4 F N 0.575 120.461 119.950 -0.106 0.000 2.387 -4 F HA 0.001 4.528 4.527 -0.000 0.000 0.294 -4 F C 2.351 178.096 175.800 -0.092 0.000 1.093 -4 F CA 1.033 58.954 58.000 -0.132 0.000 1.420 -4 F CB -0.153 38.834 39.000 -0.023 0.000 1.086 -4 F HN -0.007 nan 8.300 nan 0.000 0.531 -3 Q N -0.233 119.690 119.800 0.206 0.000 2.369 -3 Q HA -0.032 4.308 4.340 -0.001 0.000 0.206 -3 Q C 0.279 176.313 176.000 0.056 0.000 0.963 -3 Q CA 0.330 56.217 55.803 0.139 0.000 0.894 -3 Q CB 0.100 28.930 28.738 0.154 0.000 0.965 -3 Q HN 0.184 nan 8.270 nan 0.000 0.475 -2 S N -0.657 115.059 115.700 0.027 0.000 2.509 -2 S HA 0.221 4.691 4.470 -0.001 0.000 0.297 -2 S C 0.163 174.733 174.600 -0.050 0.000 1.118 -2 S CA -0.667 57.566 58.200 0.055 0.000 1.074 -2 S CB 1.250 64.598 63.200 0.247 0.000 1.038 -2 S HN 0.266 nan 8.310 nan 0.000 0.498 -1 N N 2.239 120.924 118.700 -0.024 0.000 2.381 -1 N HA 0.116 4.856 4.740 -0.001 0.000 0.182 -1 N C 0.677 176.180 175.510 -0.011 0.000 1.025 -1 N CA 0.817 53.841 53.050 -0.042 0.000 0.888 -1 N CB -0.079 38.393 38.487 -0.024 0.000 0.965 -1 N HN 0.673 nan 8.380 nan 0.000 0.438 3 T N -1.325 113.292 114.554 0.105 0.000 2.881 3 T HA 0.374 4.723 4.350 -0.001 0.000 0.278 3 T C 1.505 176.174 174.700 -0.052 0.000 0.982 3 T CA -0.818 61.299 62.100 0.028 0.000 0.989 3 T CB 0.541 69.459 68.868 0.083 0.000 1.058 3 T HN 0.494 nan 8.240 nan 0.000 0.529 4 L N 0.401 121.549 121.223 -0.124 0.000 2.013 4 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 4 L C 3.012 179.850 176.870 -0.053 0.000 1.073 4 L CA 1.890 56.589 54.840 -0.236 0.000 0.753 4 L CB -0.664 41.187 42.059 -0.347 0.000 0.890 4 L HN 0.834 nan 8.230 nan 0.000 0.432 5 K N 0.405 120.805 120.400 -0.000 0.000 2.103 5 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 5 K C 1.924 178.528 176.600 0.008 0.000 1.048 5 K CA 1.673 57.981 56.287 0.036 0.000 0.930 5 K CB 0.011 32.538 32.500 0.046 0.000 0.716 5 K HN 0.372 nan 8.250 nan 0.000 0.444 6 E N 0.406 120.599 120.200 -0.011 0.000 2.152 6 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 6 E C 2.062 178.603 176.600 -0.100 0.000 0.983 6 E CA 0.883 57.263 56.400 -0.033 0.000 0.818 6 E CB -0.008 29.689 29.700 -0.004 0.000 0.758 6 E HN 0.313 nan 8.360 nan 0.000 0.467 7 L N 0.590 121.707 121.223 -0.178 0.000 2.046 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 7 L C 2.747 179.287 176.870 -0.550 0.000 1.077 7 L CA 1.176 55.728 54.840 -0.479 0.000 0.747 7 L CB -0.359 41.304 42.059 -0.658 0.000 0.896 7 L HN 0.076 nan 8.230 nan 0.000 0.432 8 R N 0.156 120.532 120.500 -0.207 0.000 2.062 8 R HA -0.162 4.177 4.340 -0.001 0.000 0.231 8 R C 2.411 178.766 176.300 0.092 0.000 1.136 8 R CA 2.084 58.209 56.100 0.042 0.000 0.948 8 R CB -0.324 30.054 30.300 0.129 0.000 0.845 8 R HN 0.457 nan 8.270 nan 0.000 0.430 9 T N -1.641 112.930 114.554 0.027 0.000 2.951 9 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 9 T C 1.244 175.932 174.700 -0.021 0.000 1.073 9 T CA 1.179 63.290 62.100 0.018 0.000 1.134 9 T CB -0.240 68.628 68.868 -0.000 0.000 0.884 9 T HN 0.156 nan 8.240 nan 0.000 0.479 10 D N 0.730 121.082 120.400 -0.080 0.000 2.311 10 D HA -0.044 4.595 4.640 -0.001 0.000 0.212 10 D C 0.370 176.403 176.300 -0.445 0.000 0.972 10 D CA 0.979 54.820 54.000 -0.264 0.000 0.887 10 D CB -0.208 40.379 40.800 -0.355 0.000 0.915 10 D HN 0.645 nan 8.370 nan 0.000 0.497 11 Y N -1.321 119.009 120.300 0.050 0.000 2.682 11 Y HA 0.330 4.880 4.550 -0.000 0.000 0.251 11 Y C 1.496 177.426 175.900 0.049 0.000 1.172 11 Y CA -0.307 57.837 58.100 0.073 0.000 1.186 11 Y CB 0.716 39.262 38.460 0.142 0.000 1.216 11 Y HN -0.117 nan 8.280 nan 0.000 0.540 12 G N 1.647 110.518 108.800 0.117 0.000 2.390 12 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.299 12 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.299 12 G C -0.103 174.853 174.900 0.092 0.000 1.002 12 G CA 0.129 45.276 45.100 0.078 0.000 0.979 12 G HN 0.354 nan 8.290 nan 0.000 0.513 13 L N 0.982 122.279 121.223 0.123 0.000 2.349 13 L HA 0.452 4.792 4.340 -0.001 0.000 0.275 13 L C 1.581 178.484 176.870 0.054 0.000 1.115 13 L CA -0.166 54.723 54.840 0.082 0.000 0.820 13 L CB 1.044 43.161 42.059 0.097 0.000 1.135 13 L HN 0.418 nan 8.230 nan 0.000 0.445 14 T N -0.810 113.761 114.554 0.029 0.000 2.860 14 T HA 0.098 4.448 4.350 -0.001 0.000 0.299 14 T C 0.868 175.579 174.700 0.017 0.000 1.045 14 T CA -0.580 61.534 62.100 0.023 0.000 1.071 14 T CB 0.925 69.801 68.868 0.014 0.000 0.985 14 T HN 0.652 nan 8.240 nan 0.000 0.537 15 Q N 0.534 120.351 119.800 0.028 0.000 2.135 15 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 15 Q C 2.181 178.187 176.000 0.010 0.000 0.981 15 Q CA 1.849 57.672 55.803 0.033 0.000 0.856 15 Q CB -0.312 28.454 28.738 0.046 0.000 0.902 15 Q HN 0.808 nan 8.270 nan 0.000 0.425 16 K N 1.609 122.013 120.400 0.006 0.000 2.002 16 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 16 K C 1.701 178.284 176.600 -0.028 0.000 1.048 16 K CA 1.780 58.064 56.287 -0.004 0.000 0.930 16 K CB -0.060 32.440 32.500 0.001 0.000 0.714 16 K HN 0.194 nan 8.250 nan 0.000 0.438 17 E N 0.103 120.282 120.200 -0.034 0.000 2.097 17 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 17 E C 1.986 178.509 176.600 -0.128 0.000 1.000 17 E CA 1.444 57.806 56.400 -0.063 0.000 0.804 17 E CB -0.269 29.402 29.700 -0.048 0.000 0.740 17 E HN 0.212 nan 8.360 nan 0.000 0.454 18 L N 0.704 121.839 121.223 -0.146 0.000 2.093 18 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 18 L C 2.240 178.929 176.870 -0.302 0.000 1.085 18 L CA 1.982 56.633 54.840 -0.314 0.000 0.755 18 L CB -0.864 41.057 42.059 -0.230 0.000 0.904 18 L HN 0.117 nan 8.230 nan 0.000 0.435 19 G N -1.001 107.737 108.800 -0.103 0.000 2.446 19 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 19 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 19 G C 1.277 176.167 174.900 -0.017 0.000 1.168 19 G CA 0.963 46.054 45.100 -0.015 0.000 0.771 19 G HN 0.408 nan 8.290 nan 0.000 0.551 20 D N 0.076 120.448 120.400 -0.046 0.000 2.144 20 D HA -0.073 4.566 4.640 -0.001 0.000 0.200 20 D C 2.386 178.658 176.300 -0.046 0.000 0.978 20 D CA 0.510 54.491 54.000 -0.032 0.000 0.833 20 D CB -0.303 40.475 40.800 -0.036 0.000 0.961 20 D HN 0.262 nan 8.370 nan 0.000 0.470 21 L N -0.281 120.863 121.223 -0.133 0.000 2.141 21 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 21 L C 1.343 178.234 176.870 0.035 0.000 1.094 21 L CA 1.473 56.217 54.840 -0.160 0.000 0.763 21 L CB -0.191 41.643 42.059 -0.375 0.000 0.908 21 L HN -0.119 nan 8.230 nan 0.000 0.437 22 F N 0.198 120.096 119.950 -0.088 0.000 2.695 22 F HA 0.273 4.800 4.527 -0.001 0.000 0.303 22 F C 0.842 176.613 175.800 -0.048 0.000 1.091 22 F CA -0.801 57.146 58.000 -0.089 0.000 1.300 22 F CB -0.559 38.371 39.000 -0.117 0.000 1.071 22 F HN 0.016 nan 8.300 nan 0.000 0.578 23 K N 0.667 121.155 120.400 0.147 0.000 3.162 23 K HA -0.097 4.222 4.320 -0.001 0.000 0.268 23 K C -0.657 175.991 176.600 0.080 0.000 1.062 23 K CA 0.604 56.939 56.287 0.081 0.000 0.769 23 K CB -2.119 30.415 32.500 0.057 0.000 1.274 23 K HN 0.182 nan 8.250 nan 0.000 0.478 24 V N -3.329 116.640 119.914 0.092 0.000 3.188 24 V HA 0.679 4.798 4.120 -0.001 0.000 0.305 24 V C 0.366 176.501 176.094 0.068 0.000 1.232 24 V CA -0.641 61.709 62.300 0.082 0.000 1.043 24 V CB 2.039 33.930 31.823 0.113 0.000 1.068 24 V HN 0.298 nan 8.190 nan 0.000 0.439 25 S N 0.924 116.659 115.700 0.058 0.000 2.593 25 S HA 0.275 4.745 4.470 -0.001 0.000 0.269 25 S C 1.194 175.827 174.600 0.055 0.000 1.334 25 S CA 0.289 58.518 58.200 0.047 0.000 1.015 25 S CB 1.007 64.231 63.200 0.040 0.000 0.912 25 S HN 1.141 nan 8.310 nan 0.000 0.541 26 S N 1.244 116.969 115.700 0.042 0.000 2.372 26 S HA -0.219 4.251 4.470 -0.001 0.000 0.227 26 S C 1.954 176.587 174.600 0.055 0.000 1.044 26 S CA 1.769 59.996 58.200 0.045 0.000 1.050 26 S CB -0.632 62.588 63.200 0.033 0.000 0.901 26 S HN 0.819 nan 8.310 nan 0.000 0.447 27 R N 1.442 121.971 120.500 0.048 0.000 2.120 27 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 27 R C 2.116 178.453 176.300 0.061 0.000 1.123 27 R CA 2.052 58.181 56.100 0.049 0.000 0.975 27 R CB -1.352 28.971 30.300 0.039 0.000 0.866 27 R HN 0.321 nan 8.270 nan 0.000 0.446 28 T N 1.292 115.888 114.554 0.070 0.000 2.746 28 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 28 T C 1.592 176.362 174.700 0.117 0.000 1.039 28 T CA 1.452 63.605 62.100 0.089 0.000 1.142 28 T CB -0.103 68.823 68.868 0.096 0.000 0.866 28 T HN 0.103 nan 8.240 nan 0.000 0.444 29 I N 1.282 121.928 120.570 0.125 0.000 2.252 29 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 29 I C 2.507 178.700 176.117 0.127 0.000 1.102 29 I CA 1.275 62.672 61.300 0.162 0.000 1.385 29 I CB -1.322 36.771 38.000 0.154 0.000 1.064 29 I HN 0.363 nan 8.210 nan 0.000 0.414 30 Q N 0.748 120.603 119.800 0.091 0.000 2.014 30 Q HA -0.180 4.160 4.340 -0.001 0.000 0.207 30 Q C 0.955 176.997 176.000 0.070 0.000 0.993 30 Q CA 1.167 57.013 55.803 0.071 0.000 0.850 30 Q CB -0.199 28.572 28.738 0.054 0.000 0.916 30 Q HN 0.517 nan 8.270 nan 0.000 0.417 34 K N 1.406 121.842 120.400 0.060 0.000 2.031 34 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 34 K C 0.044 176.684 176.600 0.067 0.000 1.049 34 K CA 1.698 58.023 56.287 0.062 0.000 0.939 34 K CB 0.395 32.927 32.500 0.053 0.000 0.717 34 K HN -0.053 nan 8.250 nan 0.000 0.438 35 D N -1.044 119.387 120.400 0.053 0.000 2.763 35 D HA 0.212 4.852 4.640 -0.001 0.000 0.235 35 D C -0.863 175.448 176.300 0.019 0.000 1.334 35 D CA -0.318 53.709 54.000 0.045 0.000 0.950 35 D CB 1.957 42.785 40.800 0.046 0.000 1.433 35 D HN 0.047 nan 8.370 nan 0.000 0.580 36 S N 1.321 117.015 115.700 -0.010 0.000 2.535 36 S HA -0.001 4.469 4.470 -0.001 0.000 0.214 36 S C 1.765 176.332 174.600 -0.055 0.000 0.980 36 S CA 0.029 58.199 58.200 -0.049 0.000 0.907 36 S CB 0.363 63.497 63.200 -0.110 0.000 0.790 36 S HN 0.592 nan 8.310 nan 0.000 0.510 37 T N 3.321 117.850 114.554 -0.042 0.000 2.721 37 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 37 T C 1.164 175.851 174.700 -0.022 0.000 1.038 37 T CA 1.275 63.351 62.100 -0.041 0.000 1.145 37 T CB -0.196 68.663 68.868 -0.015 0.000 0.858 37 T HN 0.369 nan 8.240 nan 0.000 0.459 38 N N 0.457 119.153 118.700 -0.007 0.000 2.234 38 N HA 0.263 5.002 4.740 -0.001 0.000 0.227 38 N C 0.084 175.600 175.510 0.009 0.000 1.151 38 N CA -0.143 52.908 53.050 0.003 0.000 0.865 38 N CB 0.315 38.807 38.487 0.009 0.000 1.066 38 N HN 0.437 nan 8.380 nan 0.000 0.515 39 I N 1.799 122.372 120.570 0.005 0.000 2.826 39 I HA -0.149 4.020 4.170 -0.001 0.000 0.295 39 I C 0.129 176.262 176.117 0.028 0.000 1.213 39 I CA 0.251 61.563 61.300 0.021 0.000 1.436 39 I CB 0.502 38.507 38.000 0.008 0.000 1.348 39 I HN -0.111 nan 8.210 nan 0.000 0.570 40 K N 5.900 126.321 120.400 0.034 0.000 2.350 40 K HA -0.003 4.317 4.320 -0.001 0.000 0.279 40 K C 0.587 177.204 176.600 0.028 0.000 1.027 40 K CA -0.043 56.259 56.287 0.026 0.000 0.969 40 K CB 0.698 33.212 32.500 0.023 0.000 0.954 40 K HN 0.612 nan 8.250 nan 0.000 0.474 41 D N 1.503 121.913 120.400 0.016 0.000 2.149 41 D HA -0.187 4.453 4.640 -0.001 0.000 0.198 41 D C 1.441 177.742 176.300 0.002 0.000 0.990 41 D CA 1.955 55.964 54.000 0.015 0.000 0.839 41 D CB 0.226 41.021 40.800 -0.007 0.000 0.948 41 D HN 0.565 nan 8.370 nan 0.000 0.460 42 S N -0.523 115.171 115.700 -0.011 0.000 2.402 42 S HA -0.213 4.257 4.470 -0.001 0.000 0.233 42 S C 1.820 176.382 174.600 -0.063 0.000 1.030 42 S CA 0.919 59.098 58.200 -0.035 0.000 1.003 42 S CB -0.389 62.794 63.200 -0.028 0.000 0.813 42 S HN 0.324 nan 8.310 nan 0.000 0.477 43 L N 0.457 121.665 121.223 -0.025 0.000 2.189 43 L HA 0.389 4.729 4.340 -0.001 0.000 0.199 43 L C 2.111 179.016 176.870 0.057 0.000 1.074 43 L CA 0.955 55.779 54.840 -0.027 0.000 0.783 43 L CB -1.050 41.055 42.059 0.077 0.000 0.955 43 L HN 0.281 nan 8.230 nan 0.000 0.460 44 L N -0.241 121.059 121.223 0.129 0.000 2.064 44 L HA -0.286 4.053 4.340 -0.001 0.000 0.216 44 L C 2.418 179.368 176.870 0.133 0.000 1.077 44 L CA 2.301 57.244 54.840 0.170 0.000 0.766 44 L CB -0.974 41.158 42.059 0.122 0.000 0.890 44 L HN 0.373 nan 8.230 nan 0.000 0.435 45 S N -1.191 114.525 115.700 0.026 0.000 2.428 45 S HA -0.118 4.351 4.470 -0.001 0.000 0.230 45 S C 1.794 176.341 174.600 -0.089 0.000 1.014 45 S CA 0.997 59.193 58.200 -0.007 0.000 0.957 45 S CB -0.158 63.019 63.200 -0.037 0.000 0.784 45 S HN 0.509 nan 8.310 nan 0.000 0.499 46 K N 0.246 120.479 120.400 -0.278 0.000 2.031 46 K HA 0.024 4.343 4.320 -0.001 0.000 0.205 46 K C 0.447 176.793 176.600 -0.423 0.000 1.049 46 K CA 0.577 56.498 56.287 -0.610 0.000 0.939 46 K CB -0.274 31.378 32.500 -1.413 0.000 0.717 46 K HN 0.299 nan 8.250 nan 0.000 0.438 50 A N 0.699 123.450 122.820 -0.116 0.000 1.902 50 A HA 0.192 4.512 4.320 -0.001 0.000 0.217 50 A C 1.168 178.493 177.584 -0.431 0.000 1.181 50 A CA 1.643 53.468 52.037 -0.353 0.000 0.623 50 A CB -0.667 18.000 19.000 -0.555 0.000 0.818 50 A HN 0.555 nan 8.150 nan 0.000 0.443 51 F N -0.199 119.808 119.950 0.094 0.000 2.641 51 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 51 F C 0.361 176.230 175.800 0.115 0.000 1.098 51 F CA -0.405 57.660 58.000 0.108 0.000 1.318 51 F CB -1.094 38.031 39.000 0.209 0.000 1.035 51 F HN 0.300 nan 8.300 nan 0.000 0.551 52 N N 0.267 119.081 118.700 0.191 0.000 2.705 52 N HA -0.136 4.603 4.740 -0.001 0.000 0.255 52 N C -0.846 174.765 175.510 0.168 0.000 1.008 52 N CA 0.451 53.589 53.050 0.147 0.000 0.742 52 N CB -1.271 37.289 38.487 0.120 0.000 0.906 52 N HN 0.200 nan 8.380 nan 0.000 0.541 53 V N -3.602 116.422 119.914 0.184 0.000 3.001 53 V HA 0.584 4.704 4.120 -0.001 0.000 0.314 53 V C 0.174 176.344 176.094 0.128 0.000 1.099 53 V CA -1.258 61.135 62.300 0.154 0.000 0.989 53 V CB 2.279 34.204 31.823 0.171 0.000 1.040 53 V HN 0.077 nan 8.190 nan 0.000 0.434 54 K N 0.566 121.027 120.400 0.103 0.000 2.098 54 K HA 0.364 4.684 4.320 -0.001 0.000 0.257 54 K C 0.455 177.123 176.600 0.114 0.000 0.999 54 K CA -0.425 55.928 56.287 0.109 0.000 0.924 54 K CB 0.980 33.535 32.500 0.091 0.000 1.028 54 K HN 0.781 nan 8.250 nan 0.000 0.466 55 Y N 2.074 122.387 120.300 0.022 0.000 2.069 55 Y HA -0.357 4.193 4.550 -0.000 0.000 0.278 55 Y C 1.340 177.234 175.900 -0.009 0.000 1.175 55 Y CA 2.169 60.270 58.100 0.002 0.000 1.134 55 Y CB -0.109 38.345 38.460 -0.009 0.000 0.965 55 Y HN 0.683 nan 8.280 nan 0.000 0.498 56 D N 0.090 120.505 120.400 0.025 0.000 2.271 56 D HA -0.171 4.468 4.640 -0.001 0.000 0.207 56 D C 1.442 177.689 176.300 -0.088 0.000 0.983 56 D CA 1.557 55.521 54.000 -0.060 0.000 0.878 56 D CB -0.359 40.462 40.800 0.035 0.000 0.920 56 D HN 0.519 nan 8.370 nan 0.000 0.479 57 D N -0.382 119.988 120.400 -0.050 0.000 2.347 57 D HA 0.053 4.693 4.640 -0.001 0.000 0.213 57 D C 0.694 176.970 176.300 -0.040 0.000 0.985 57 D CA 0.171 54.166 54.000 -0.008 0.000 0.879 57 D CB 0.639 41.463 40.800 0.041 0.000 0.919 57 D HN 0.291 nan 8.370 nan 0.000 0.526 58 I N 0.763 121.241 120.570 -0.153 0.000 2.359 58 I HA 0.182 4.352 4.170 -0.001 0.000 0.294 58 I C -0.258 175.687 176.117 -0.286 0.000 0.987 58 I CA -1.015 60.173 61.300 -0.186 0.000 1.225 58 I CB 1.316 39.180 38.000 -0.227 0.000 1.366 58 I HN -0.256 nan 8.210 nan 0.000 0.466 59 F N 7.510 127.205 119.950 -0.425 0.000 2.420 59 F HA 0.458 4.985 4.527 -0.000 0.000 0.352 59 F C -0.935 174.619 175.800 -0.411 0.000 1.108 59 F CA -0.316 57.334 58.000 -0.584 0.000 1.162 59 F CB 0.620 38.913 39.000 -1.178 0.000 1.118 59 F HN 0.186 nan 8.300 nan 0.000 0.510 60 L N 5.454 125.994 121.223 -1.137 0.000 2.362 60 L HA 0.880 5.219 4.340 -0.001 0.000 0.275 60 L C 0.031 176.427 176.870 -0.790 0.000 0.998 60 L CA -0.582 53.841 54.840 -0.695 0.000 0.820 60 L CB 1.131 42.911 42.059 -0.465 0.000 1.270 60 L HN 0.831 nan 8.230 nan 0.000 0.415 61 G N 2.254 110.838 108.800 -0.360 0.000 2.317 61 G HA2 0.263 4.222 3.960 -0.001 0.000 0.293 61 G HA3 0.263 4.222 3.960 -0.001 0.000 0.293 61 G C -1.396 173.518 174.900 0.024 0.000 1.287 61 G CA -0.643 44.356 45.100 -0.169 0.000 0.850 61 G HN 0.710 nan 8.290 nan 0.000 0.515 62 N N -0.557 118.204 118.700 0.102 0.000 2.405 62 N HA 0.292 5.031 4.740 -0.001 0.000 0.269 62 N C 0.921 176.540 175.510 0.181 0.000 1.249 62 N CA 0.040 53.166 53.050 0.126 0.000 0.974 62 N CB 1.097 39.663 38.487 0.131 0.000 1.204 62 N HN 0.695 nan 8.380 nan 0.000 0.565 63 E N -1.491 118.807 120.200 0.163 0.000 2.204 63 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 63 E C 0.932 177.665 176.600 0.222 0.000 0.990 63 E CA 0.853 57.350 56.400 0.163 0.000 0.821 63 E CB -0.149 29.621 29.700 0.116 0.000 0.750 63 E HN 0.667 nan 8.360 nan 0.000 0.477 64 Y N 1.161 121.541 120.300 0.134 0.000 2.243 64 Y HA -0.052 4.497 4.550 -0.001 0.000 0.293 64 Y C 1.735 177.768 175.900 0.222 0.000 1.124 64 Y CA 1.692 59.888 58.100 0.159 0.000 1.159 64 Y CB -0.044 38.485 38.460 0.114 0.000 1.008 64 Y HN -0.015 nan 8.280 nan 0.000 0.527 65 E N 0.202 120.473 120.200 0.118 0.000 2.077 65 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 65 E C 1.889 178.567 176.600 0.130 0.000 0.989 65 E CA 1.362 57.834 56.400 0.119 0.000 0.800 65 E CB -0.259 29.666 29.700 0.375 0.000 0.746 65 E HN 0.479 nan 8.360 nan 0.000 0.452 66 N N 0.048 118.892 118.700 0.240 0.000 2.060 66 N HA -0.224 4.516 4.740 -0.001 0.000 0.195 66 N C 1.452 176.990 175.510 0.047 0.000 1.028 66 N CA 1.298 54.434 53.050 0.144 0.000 0.861 66 N CB -0.245 38.355 38.487 0.189 0.000 1.029 66 N HN 0.099 nan 8.380 nan 0.000 0.428 67 F N 0.658 120.559 119.950 -0.082 0.000 2.113 67 F HA -0.082 4.445 4.527 -0.001 0.000 0.297 67 F C 2.071 177.768 175.800 -0.171 0.000 1.103 67 F CA 0.859 58.794 58.000 -0.108 0.000 1.248 67 F CB -0.595 38.355 39.000 -0.083 0.000 0.999 67 F HN -0.162 nan 8.300 nan 0.000 0.475 68 V N 0.191 119.930 119.914 -0.291 0.000 2.392 68 V HA -0.310 3.810 4.120 -0.001 0.000 0.249 68 V C 2.240 178.140 176.094 -0.324 0.000 1.059 68 V CA 2.098 64.187 62.300 -0.351 0.000 1.051 68 V CB -1.055 30.557 31.823 -0.351 0.000 0.658 68 V HN 0.464 nan 8.190 nan 0.000 0.455 69 F N 1.982 121.645 119.950 -0.478 0.000 2.084 69 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 69 F C 2.656 178.196 175.800 -0.432 0.000 1.111 69 F CA 2.258 59.928 58.000 -0.550 0.000 1.224 69 F CB -0.649 37.617 39.000 -1.224 0.000 0.991 69 F HN 0.294 nan 8.300 nan 0.000 0.471 70 T N -1.637 112.660 114.554 -0.428 0.000 2.777 70 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 70 T C 1.790 176.158 174.700 -0.554 0.000 1.040 70 T CA 1.419 63.234 62.100 -0.475 0.000 1.141 70 T CB -0.961 67.767 68.868 -0.234 0.000 0.868 70 T HN 0.314 nan 8.240 nan 0.000 0.444 71 N N 1.930 120.255 118.700 -0.624 0.000 2.069 71 N HA -0.135 4.605 4.740 -0.001 0.000 0.191 71 N C 1.535 176.771 175.510 -0.457 0.000 1.031 71 N CA 1.661 54.338 53.050 -0.623 0.000 0.852 71 N CB -0.505 37.432 38.487 -0.918 0.000 1.018 71 N HN 0.292 nan 8.380 nan 0.000 0.423 72 D N -0.032 120.106 120.400 -0.436 0.000 2.144 72 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 72 D C 1.695 177.775 176.300 -0.367 0.000 0.978 72 D CA 0.700 54.514 54.000 -0.310 0.000 0.833 72 D CB -0.185 40.494 40.800 -0.202 0.000 0.961 72 D HN 0.310 nan 8.370 nan 0.000 0.470 73 K N 0.953 120.952 120.400 -0.668 0.000 2.074 73 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 73 K C 1.968 178.170 176.600 -0.663 0.000 1.048 73 K CA 1.156 56.783 56.287 -1.100 0.000 0.926 73 K CB 0.007 31.626 32.500 -1.468 0.000 0.713 73 K HN -0.005 nan 8.250 nan 0.000 0.444 74 K N 1.184 121.302 120.400 -0.470 0.000 2.057 74 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 74 K C 1.837 178.304 176.600 -0.222 0.000 1.049 74 K CA 1.579 57.679 56.287 -0.312 0.000 0.931 74 K CB 0.021 32.361 32.500 -0.267 0.000 0.714 74 K HN 0.088 nan 8.250 nan 0.000 0.440 75 K N 0.247 120.523 120.400 -0.208 0.000 2.097 75 K HA -0.035 4.285 4.320 -0.001 0.000 0.205 75 K C 2.286 178.836 176.600 -0.085 0.000 1.050 75 K CA 1.227 57.436 56.287 -0.130 0.000 0.938 75 K CB -0.039 32.386 32.500 -0.125 0.000 0.718 75 K HN 0.044 nan 8.250 nan 0.000 0.442 76 S N 1.277 116.929 115.700 -0.079 0.000 2.368 76 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 76 S C 1.928 176.545 174.600 0.028 0.000 1.044 76 S CA 1.498 59.715 58.200 0.027 0.000 1.062 76 S CB -0.249 63.034 63.200 0.138 0.000 0.931 76 S HN 0.140 nan 8.310 nan 0.000 0.440 77 I N 1.245 121.793 120.570 -0.037 0.000 2.226 77 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 77 I C 1.947 178.082 176.117 0.030 0.000 1.100 77 I CA 1.139 62.433 61.300 -0.010 0.000 1.374 77 I CB -0.385 37.565 38.000 -0.083 0.000 1.057 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 I N -0.770 119.795 120.570 -0.007 0.000 2.394 78 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 78 I C 2.260 178.425 176.117 0.081 0.000 1.136 78 I CA 0.986 62.302 61.300 0.027 0.000 1.425 78 I CB -0.178 37.809 38.000 -0.021 0.000 1.079 78 I HN 0.237 nan 8.210 nan 0.000 0.425 79 L N 0.523 121.772 121.223 0.043 0.000 2.202 79 L HA 0.138 4.478 4.340 -0.001 0.000 0.205 79 L C 2.485 179.383 176.870 0.045 0.000 1.083 79 L CA 1.534 56.392 54.840 0.030 0.000 0.790 79 L CB -0.503 41.551 42.059 -0.008 0.000 0.942 79 L HN 0.093 nan 8.230 nan 0.000 0.452 80 A N -0.449 122.414 122.820 0.072 0.000 1.877 80 A HA -0.264 4.056 4.320 -0.001 0.000 0.216 80 A C 2.265 179.892 177.584 0.071 0.000 1.186 80 A CA 1.940 54.023 52.037 0.076 0.000 0.620 80 A CB -1.255 17.808 19.000 0.104 0.000 0.822 80 A HN 0.537 nan 8.150 nan 0.000 0.443 81 F N 0.531 120.478 119.950 -0.006 0.000 2.126 81 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 81 F C 2.067 177.860 175.800 -0.011 0.000 1.096 81 F CA 2.217 60.211 58.000 -0.010 0.000 1.255 81 F CB -0.097 38.892 39.000 -0.018 0.000 0.997 81 F HN 0.118 nan 8.300 nan 0.000 0.479 82 K N 0.146 120.573 120.400 0.046 0.000 2.439 82 K HA -0.092 4.228 4.320 -0.001 0.000 0.197 82 K C 0.897 177.438 176.600 -0.100 0.000 1.041 82 K CA 0.758 57.028 56.287 -0.028 0.000 0.970 82 K CB -0.142 32.388 32.500 0.051 0.000 0.773 82 K HN 0.346 nan 8.250 nan 0.000 0.479 83 E N 1.561 121.705 120.200 -0.094 0.000 2.379 83 E HA -0.033 4.317 4.350 -0.001 0.000 0.209 83 E C -0.540 175.984 176.600 -0.126 0.000 1.284 83 E CA 0.273 56.623 56.400 -0.083 0.000 1.333 83 E CB 0.021 29.694 29.700 -0.045 0.000 1.307 83 E HN 0.196 nan 8.360 nan 0.000 0.441 84 K N 0.000 120.281 120.400 -0.198 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 84 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 84 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543