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 3d7i_1_B DATA FIRST_RESID 7 DATA SEQUENCE FGEGXKVVAA AYPDLYDIIV KLNDTVFTGK TLDYKTQKLI AIGIVASRCD DATA SEQUENCE EVAIEKQXKS AXKELGITKE EIADVLRVVL LTSGXPAFTK AXKILEKL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.846 175.800 0.076 0.000 0.967 7 F CA 0.000 58.053 58.000 0.088 0.000 1.383 7 F CB 0.000 39.076 39.000 0.127 0.000 1.145 8 G N -0.252 108.708 108.800 0.267 0.000 2.509 8 G HA2 0.480 4.440 3.960 0.000 0.000 0.269 8 G HA3 0.480 4.440 3.960 0.000 0.000 0.269 8 G C 0.726 175.708 174.900 0.137 0.000 1.416 8 G CA 0.238 45.431 45.100 0.154 0.000 1.052 8 G HN 0.940 nan 8.290 nan 0.000 0.542 9 E N -0.905 119.349 120.200 0.090 0.000 2.110 9 E HA 0.095 4.445 4.350 0.000 0.000 0.193 9 E C 1.755 178.395 176.600 0.067 0.000 0.988 9 E CA 1.227 57.667 56.400 0.066 0.000 0.804 9 E CB -1.143 28.584 29.700 0.046 0.000 0.745 9 E HN 0.942 nan 8.360 nan 0.000 0.458 13 V N 1.602 121.513 119.914 -0.005 0.000 2.343 13 V HA -0.219 3.902 4.120 0.000 0.000 0.247 13 V C 2.084 178.166 176.094 -0.019 0.000 1.051 13 V CA 1.960 64.251 62.300 -0.015 0.000 1.036 13 V CB -0.316 31.517 31.823 0.017 0.000 0.654 13 V HN 0.080 nan 8.190 nan 0.000 0.451 14 V N 0.379 120.318 119.914 0.040 0.000 2.343 14 V HA -0.237 3.883 4.120 0.000 0.000 0.247 14 V C 2.736 178.843 176.094 0.021 0.000 1.051 14 V CA 1.916 64.282 62.300 0.110 0.000 1.036 14 V CB -1.210 30.728 31.823 0.191 0.000 0.654 14 V HN 0.549 nan 8.190 nan 0.000 0.451 15 A N 0.169 122.884 122.820 -0.175 0.000 1.908 15 A HA -0.184 4.137 4.320 0.000 0.000 0.218 15 A C 2.428 179.845 177.584 -0.279 0.000 1.181 15 A CA 2.369 54.090 52.037 -0.526 0.000 0.627 15 A CB -0.823 17.607 19.000 -0.950 0.000 0.818 15 A HN 0.585 nan 8.150 nan 0.000 0.445 16 A N -0.533 122.162 122.820 -0.207 0.000 1.873 16 A HA 0.212 4.532 4.320 0.000 0.000 0.215 16 A C 2.474 179.925 177.584 -0.221 0.000 1.186 16 A CA 2.139 54.071 52.037 -0.175 0.000 0.616 16 A CB -0.875 18.044 19.000 -0.136 0.000 0.823 16 A HN 1.037 nan 8.150 nan 0.000 0.442 17 A N -2.342 120.302 122.820 -0.293 0.000 1.903 17 A HA 0.308 4.628 4.320 0.000 0.000 0.213 17 A C 0.435 177.452 177.584 -0.945 0.000 1.185 17 A CA 0.786 52.437 52.037 -0.642 0.000 0.628 17 A CB -0.086 18.474 19.000 -0.733 0.000 0.830 17 A HN 0.508 nan 8.150 nan 0.000 0.446 18 Y N -1.446 118.852 120.300 -0.004 0.000 2.544 18 Y HA 0.337 4.887 4.550 0.000 0.000 0.347 18 Y C -2.288 173.636 175.900 0.040 0.000 1.089 18 Y CA -2.623 55.486 58.100 0.016 0.000 1.230 18 Y CB 0.687 39.160 38.460 0.022 0.000 1.101 18 Y HN 0.140 nan 8.280 nan 0.000 0.641 19 P HA -0.140 nan 4.420 nan 0.000 0.215 19 P C 0.972 178.367 177.300 0.158 0.000 1.153 19 P CA 1.700 64.858 63.100 0.097 0.000 0.853 19 P CB 0.607 32.327 31.700 0.033 0.000 0.788 20 D N -1.161 119.316 120.400 0.128 0.000 2.144 20 D HA -0.098 4.542 4.640 0.000 0.000 0.200 20 D C 1.850 178.203 176.300 0.089 0.000 0.978 20 D CA 0.696 54.754 54.000 0.096 0.000 0.833 20 D CB -0.834 40.008 40.800 0.069 0.000 0.961 20 D HN 0.024 nan 8.370 nan 0.000 0.470 21 L N 0.010 121.301 121.223 0.113 0.000 2.046 21 L HA -0.161 4.179 4.340 0.000 0.000 0.208 21 L C 2.172 179.081 176.870 0.065 0.000 1.077 21 L CA 1.523 56.406 54.840 0.071 0.000 0.747 21 L CB -0.971 41.130 42.059 0.069 0.000 0.896 21 L HN 0.047 nan 8.230 nan 0.000 0.432 22 Y N 0.620 120.923 120.300 0.004 0.000 2.081 22 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 22 Y C 2.267 178.125 175.900 -0.070 0.000 1.163 22 Y CA 2.314 60.383 58.100 -0.052 0.000 1.135 22 Y CB -0.445 37.990 38.460 -0.041 0.000 0.970 22 Y HN 0.331 nan 8.280 nan 0.000 0.498 23 D N 0.187 120.599 120.400 0.021 0.000 2.144 23 D HA -0.190 4.450 4.640 0.000 0.000 0.199 23 D C 2.250 178.482 176.300 -0.114 0.000 0.984 23 D CA 1.911 55.879 54.000 -0.053 0.000 0.834 23 D CB -0.324 40.512 40.800 0.060 0.000 0.955 23 D HN 0.500 nan 8.370 nan 0.000 0.465 24 I N 0.407 120.930 120.570 -0.079 0.000 2.353 24 I HA -0.172 3.998 4.170 0.000 0.000 0.248 24 I C 2.312 178.361 176.117 -0.114 0.000 1.119 24 I CA 0.508 61.765 61.300 -0.071 0.000 1.417 24 I CB -0.047 37.928 38.000 -0.043 0.000 1.078 24 I HN -0.062 nan 8.210 nan 0.000 0.421 25 I N -0.058 120.406 120.570 -0.177 0.000 2.226 25 I HA -0.252 3.919 4.170 0.000 0.000 0.245 25 I C 2.522 178.487 176.117 -0.253 0.000 1.100 25 I CA 1.138 62.309 61.300 -0.214 0.000 1.374 25 I CB -0.333 37.508 38.000 -0.265 0.000 1.057 25 I HN 0.007 nan 8.210 nan 0.000 0.413 26 V N 0.620 120.296 119.914 -0.396 0.000 2.295 26 V HA -0.331 3.789 4.120 0.000 0.000 0.246 26 V C 2.692 178.760 176.094 -0.045 0.000 1.049 26 V CA 2.131 64.279 62.300 -0.254 0.000 1.024 26 V CB -0.683 30.940 31.823 -0.334 0.000 0.648 26 V HN 0.359 nan 8.190 nan 0.000 0.447 27 K N -0.280 120.081 120.400 -0.065 0.000 2.057 27 K HA -0.166 4.154 4.320 0.000 0.000 0.207 27 K C 2.122 178.715 176.600 -0.011 0.000 1.049 27 K CA 1.728 58.002 56.287 -0.021 0.000 0.931 27 K CB -0.768 31.716 32.500 -0.025 0.000 0.714 27 K HN 0.461 nan 8.250 nan 0.000 0.440 28 L N 1.650 122.855 121.223 -0.030 0.000 2.012 28 L HA -0.101 4.239 4.340 0.000 0.000 0.210 28 L C 2.157 179.024 176.870 -0.005 0.000 1.073 28 L CA 2.729 57.552 54.840 -0.028 0.000 0.748 28 L CB -1.074 40.958 42.059 -0.044 0.000 0.891 28 L HN 0.525 nan 8.230 nan 0.000 0.431 29 N N -0.771 117.960 118.700 0.052 0.000 2.069 29 N HA -0.233 4.507 4.740 0.000 0.000 0.191 29 N C 1.538 177.169 175.510 0.201 0.000 1.031 29 N CA 1.884 55.039 53.050 0.174 0.000 0.852 29 N CB -0.165 38.545 38.487 0.372 0.000 1.018 29 N HN 0.411 nan 8.380 nan 0.000 0.423 30 D N -1.087 119.405 120.400 0.154 0.000 2.144 30 D HA -0.087 4.553 4.640 0.000 0.000 0.199 30 D C 1.764 178.100 176.300 0.061 0.000 0.984 30 D CA 1.226 55.292 54.000 0.111 0.000 0.834 30 D CB -0.682 40.157 40.800 0.065 0.000 0.955 30 D HN 0.341 nan 8.370 nan 0.000 0.465 31 T N 0.331 114.899 114.554 0.024 0.000 2.737 31 T HA -0.073 4.277 4.350 0.000 0.000 0.265 31 T C 2.275 176.953 174.700 -0.037 0.000 1.038 31 T CA 0.558 62.654 62.100 -0.006 0.000 1.144 31 T CB -0.394 68.463 68.868 -0.018 0.000 0.866 31 T HN -0.042 nan 8.240 nan 0.000 0.434 32 V N 0.829 120.685 119.914 -0.098 0.000 2.324 32 V HA -0.151 3.969 4.120 0.000 0.000 0.250 32 V C 1.726 177.655 176.094 -0.275 0.000 1.060 32 V CA 1.618 63.771 62.300 -0.245 0.000 1.042 32 V CB -0.645 30.932 31.823 -0.410 0.000 0.650 32 V HN 0.445 nan 8.190 nan 0.000 0.450 33 F N -0.291 119.691 119.950 0.053 0.000 2.664 33 F HA 0.173 4.700 4.527 0.000 0.000 0.301 33 F C 1.060 176.857 175.800 -0.004 0.000 1.126 33 F CA 0.097 58.147 58.000 0.083 0.000 1.373 33 F CB -0.397 38.688 39.000 0.142 0.000 1.042 33 F HN -0.025 nan 8.300 nan 0.000 0.535 34 T N 0.472 115.086 114.554 0.100 0.000 3.262 34 T HA 0.395 4.745 4.350 0.000 0.000 0.374 34 T C 0.827 175.554 174.700 0.046 0.000 1.504 34 T CA -0.494 61.636 62.100 0.050 0.000 1.158 34 T CB 0.117 68.994 68.868 0.014 0.000 1.157 34 T HN 0.270 nan 8.240 nan 0.000 0.644 35 G N 1.526 110.373 108.800 0.077 0.000 2.544 35 G HA2 0.220 4.181 3.960 0.000 0.000 0.242 35 G HA3 0.220 4.181 3.960 0.000 0.000 0.242 35 G C 0.920 175.842 174.900 0.038 0.000 1.247 35 G CA -0.581 44.554 45.100 0.058 0.000 0.840 35 G HN 0.319 nan 8.290 nan 0.000 0.578 36 K N 0.356 120.771 120.400 0.026 0.000 2.167 36 K HA 0.022 4.342 4.320 0.000 0.000 0.203 36 K C 1.977 178.591 176.600 0.023 0.000 1.052 36 K CA 1.265 57.564 56.287 0.019 0.000 0.956 36 K CB 0.044 32.550 32.500 0.012 0.000 0.735 36 K HN 0.492 nan 8.250 nan 0.000 0.451 37 T N 0.190 114.761 114.554 0.028 0.000 3.176 37 T HA 0.257 4.607 4.350 0.000 0.000 0.259 37 T C 0.665 175.388 174.700 0.039 0.000 0.978 37 T CA -0.362 61.755 62.100 0.028 0.000 1.050 37 T CB 0.411 69.292 68.868 0.022 0.000 1.136 37 T HN -0.080 nan 8.240 nan 0.000 0.465 38 L N 4.034 125.285 121.223 0.047 0.000 2.426 38 L HA 0.289 4.629 4.340 0.000 0.000 0.271 38 L C 0.339 177.261 176.870 0.087 0.000 1.169 38 L CA -0.635 54.241 54.840 0.061 0.000 0.836 38 L CB 0.271 42.368 42.059 0.064 0.000 1.112 38 L HN 0.446 nan 8.230 nan 0.000 0.465 39 D N 0.820 121.274 120.400 0.088 0.000 2.411 39 D HA -0.064 4.577 4.640 0.000 0.000 0.251 39 D C 0.731 177.145 176.300 0.189 0.000 1.201 39 D CA -0.326 53.746 54.000 0.120 0.000 0.996 39 D CB 0.513 41.366 40.800 0.088 0.000 1.101 39 D HN 0.429 nan 8.370 nan 0.000 0.504 40 Y N 0.209 120.536 120.300 0.047 0.000 2.181 40 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 40 Y C 2.235 178.135 175.900 -0.000 0.000 1.146 40 Y CA 2.030 60.155 58.100 0.042 0.000 1.164 40 Y CB -0.275 38.174 38.460 -0.018 0.000 0.982 40 Y HN 0.546 nan 8.280 nan 0.000 0.515 41 K N -0.792 119.581 120.400 -0.044 0.000 2.044 41 K HA -0.197 4.123 4.320 0.000 0.000 0.210 41 K C 1.911 178.459 176.600 -0.087 0.000 1.049 41 K CA 2.209 58.408 56.287 -0.146 0.000 0.927 41 K CB -0.326 32.135 32.500 -0.065 0.000 0.713 41 K HN 0.324 nan 8.250 nan 0.000 0.443 42 T N 1.309 115.860 114.554 -0.004 0.000 2.746 42 T HA -0.158 4.192 4.350 0.000 0.000 0.267 42 T C 1.850 176.577 174.700 0.045 0.000 1.039 42 T CA 1.515 63.627 62.100 0.020 0.000 1.142 42 T CB -0.164 68.728 68.868 0.040 0.000 0.866 42 T HN 0.397 nan 8.240 nan 0.000 0.444 43 Q N 0.349 120.212 119.800 0.105 0.000 2.124 43 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 43 Q C 2.490 178.609 176.000 0.198 0.000 0.977 43 Q CA 0.881 56.809 55.803 0.208 0.000 0.850 43 Q CB -0.051 28.942 28.738 0.425 0.000 0.901 43 Q HN 0.280 nan 8.270 nan 0.000 0.429 44 K N 0.726 121.111 120.400 -0.025 0.000 2.097 44 K HA -0.078 4.242 4.320 0.000 0.000 0.205 44 K C 2.092 178.653 176.600 -0.064 0.000 1.050 44 K CA 0.800 56.994 56.287 -0.155 0.000 0.938 44 K CB -0.215 31.993 32.500 -0.486 0.000 0.718 44 K HN 0.255 nan 8.250 nan 0.000 0.442 45 L N 0.511 121.702 121.223 -0.053 0.000 2.046 45 L HA -0.167 4.173 4.340 0.000 0.000 0.208 45 L C 2.393 179.271 176.870 0.014 0.000 1.077 45 L CA 1.026 55.853 54.840 -0.022 0.000 0.747 45 L CB -0.451 41.597 42.059 -0.019 0.000 0.896 45 L HN 0.079 nan 8.230 nan 0.000 0.432 46 I N -0.121 120.472 120.570 0.037 0.000 2.226 46 I HA -0.297 3.873 4.170 0.000 0.000 0.245 46 I C 2.812 178.965 176.117 0.060 0.000 1.100 46 I CA 1.222 62.552 61.300 0.050 0.000 1.374 46 I CB -0.478 37.558 38.000 0.060 0.000 1.057 46 I HN 0.203 nan 8.210 nan 0.000 0.413 47 A N 1.004 123.880 122.820 0.092 0.000 1.902 47 A HA -0.187 4.133 4.320 0.000 0.000 0.217 47 A C 2.298 179.919 177.584 0.061 0.000 1.181 47 A CA 1.572 53.673 52.037 0.106 0.000 0.623 47 A CB -0.861 18.255 19.000 0.194 0.000 0.818 47 A HN 0.383 nan 8.150 nan 0.000 0.443 48 I N -0.257 120.333 120.570 0.033 0.000 2.163 48 I HA -0.240 3.930 4.170 0.000 0.000 0.243 48 I C 2.742 178.875 176.117 0.026 0.000 1.085 48 I CA 1.236 62.547 61.300 0.018 0.000 1.347 48 I CB -0.712 37.286 38.000 -0.003 0.000 1.044 48 I HN 0.397 nan 8.210 nan 0.000 0.408 49 G N 1.127 109.945 108.800 0.030 0.000 2.476 49 G HA2 -0.240 3.721 3.960 0.000 0.000 0.218 49 G HA3 -0.240 3.721 3.960 0.000 0.000 0.218 49 G C 1.690 176.612 174.900 0.037 0.000 1.164 49 G CA 0.933 46.054 45.100 0.035 0.000 0.768 49 G HN 0.336 nan 8.290 nan 0.000 0.560 50 I N 0.935 121.527 120.570 0.037 0.000 2.163 50 I HA -0.169 4.001 4.170 0.000 0.000 0.240 50 I C 2.977 179.115 176.117 0.035 0.000 1.081 50 I CA 1.360 62.681 61.300 0.035 0.000 1.353 50 I CB -0.336 37.685 38.000 0.036 0.000 1.054 50 I HN 0.198 nan 8.210 nan 0.000 0.407 51 V N -0.808 119.128 119.914 0.038 0.000 2.515 51 V HA -0.083 4.037 4.120 0.000 0.000 0.250 51 V C 2.477 178.588 176.094 0.029 0.000 1.058 51 V CA 1.483 63.803 62.300 0.034 0.000 1.064 51 V CB -1.266 30.581 31.823 0.039 0.000 0.675 51 V HN 0.321 nan 8.190 nan 0.000 0.461 52 A N 0.240 123.077 122.820 0.028 0.000 2.067 52 A HA -0.051 4.269 4.320 0.000 0.000 0.219 52 A C 2.328 179.933 177.584 0.035 0.000 1.158 52 A CA 1.770 53.823 52.037 0.026 0.000 0.661 52 A CB -0.734 18.282 19.000 0.026 0.000 0.801 52 A HN 0.569 nan 8.150 nan 0.000 0.452 53 S N -0.589 115.133 115.700 0.038 0.000 2.522 53 S HA 0.073 4.543 4.470 0.000 0.000 0.227 53 S C 1.135 175.755 174.600 0.033 0.000 0.986 53 S CA 0.248 58.471 58.200 0.039 0.000 0.929 53 S CB -0.041 63.180 63.200 0.036 0.000 0.769 53 S HN 0.583 nan 8.310 nan 0.000 0.529 54 R N -0.790 119.727 120.500 0.028 0.000 2.867 54 R HA 0.406 4.746 4.340 0.000 0.000 0.227 54 R C 0.272 176.585 176.300 0.021 0.000 1.372 54 R CA -0.641 55.473 56.100 0.024 0.000 1.083 54 R CB 0.123 30.437 30.300 0.023 0.000 1.596 54 R HN 0.110 nan 8.270 nan 0.000 0.522 55 C N -0.306 119.005 119.300 0.019 0.000 2.791 55 C HA 0.099 4.559 4.460 0.000 0.000 0.270 55 C C 0.489 175.487 174.990 0.014 0.000 1.257 55 C CA -0.412 58.615 59.018 0.016 0.000 1.699 55 C CB -0.873 26.876 27.740 0.014 0.000 1.904 55 C HN 0.615 nan 8.230 nan 0.000 0.603 56 D N 1.748 122.158 120.400 0.017 0.000 2.398 56 D HA 0.056 4.696 4.640 0.000 0.000 0.250 56 D C 1.433 177.741 176.300 0.014 0.000 1.287 56 D CA 0.467 54.477 54.000 0.017 0.000 0.992 56 D CB 0.492 41.305 40.800 0.022 0.000 1.071 56 D HN 0.339 nan 8.370 nan 0.000 0.514 57 E N 2.935 123.140 120.200 0.009 0.000 2.097 57 E HA -0.251 4.099 4.350 0.000 0.000 0.196 57 E C 2.152 178.755 176.600 0.006 0.000 1.000 57 E CA 1.628 58.030 56.400 0.003 0.000 0.804 57 E CB -0.718 28.982 29.700 0.000 0.000 0.740 57 E HN 0.583 nan 8.360 nan 0.000 0.454 58 V N 0.714 120.634 119.914 0.011 0.000 2.358 58 V HA 0.116 4.236 4.120 0.000 0.000 0.246 58 V C 2.690 178.796 176.094 0.019 0.000 1.047 58 V CA 2.762 65.070 62.300 0.014 0.000 1.035 58 V CB -1.400 30.434 31.823 0.018 0.000 0.658 58 V HN 0.554 nan 8.190 nan 0.000 0.452 59 A N -0.063 122.772 122.820 0.024 0.000 1.908 59 A HA -0.152 4.168 4.320 0.000 0.000 0.218 59 A C 2.285 179.883 177.584 0.023 0.000 1.181 59 A CA 1.944 53.999 52.037 0.031 0.000 0.627 59 A CB -0.544 18.477 19.000 0.035 0.000 0.818 59 A HN 0.658 nan 8.150 nan 0.000 0.445 60 I N -1.059 119.520 120.570 0.015 0.000 2.163 60 I HA -0.216 3.954 4.170 0.000 0.000 0.240 60 I C 2.684 178.800 176.117 -0.002 0.000 1.081 60 I CA 1.594 62.897 61.300 0.006 0.000 1.353 60 I CB -0.577 37.423 38.000 -0.001 0.000 1.054 60 I HN 0.443 nan 8.210 nan 0.000 0.407 61 E N 1.326 121.524 120.200 -0.003 0.000 2.097 61 E HA -0.318 4.032 4.350 0.000 0.000 0.196 61 E C 2.470 179.066 176.600 -0.006 0.000 1.000 61 E CA 2.200 58.596 56.400 -0.008 0.000 0.804 61 E CB -0.461 29.235 29.700 -0.006 0.000 0.740 61 E HN 0.611 nan 8.360 nan 0.000 0.454 62 K N 0.537 120.940 120.400 0.004 0.000 2.057 62 K HA 0.008 4.328 4.320 0.000 0.000 0.206 62 K C 1.823 178.421 176.600 -0.003 0.000 1.050 62 K CA 1.398 57.689 56.287 0.007 0.000 0.935 62 K CB -0.601 31.915 32.500 0.026 0.000 0.715 62 K HN 0.350 nan 8.250 nan 0.000 0.439 66 S N 1.508 117.177 115.700 -0.053 0.000 2.368 66 S HA 0.138 4.609 4.470 0.000 0.000 0.225 66 S C 1.453 175.991 174.600 -0.104 0.000 1.030 66 S CA 1.091 59.246 58.200 -0.075 0.000 0.999 66 S CB -0.445 62.705 63.200 -0.083 0.000 0.844 66 S HN 0.725 nan 8.310 nan 0.000 0.459 70 E N 0.825 120.989 120.200 -0.059 0.000 2.046 70 E HA 0.261 4.611 4.350 0.000 0.000 0.190 70 E C 1.931 178.506 176.600 -0.043 0.000 0.982 70 E CA 1.749 58.120 56.400 -0.049 0.000 0.800 70 E CB -0.221 29.442 29.700 -0.060 0.000 0.756 70 E HN 0.511 nan 8.360 nan 0.000 0.449 71 L N -1.127 120.048 121.223 -0.080 0.000 2.664 71 L HA 0.473 4.813 4.340 0.000 0.000 0.233 71 L C 1.939 178.774 176.870 -0.059 0.000 1.113 71 L CA 0.805 55.598 54.840 -0.079 0.000 0.896 71 L CB 0.736 42.690 42.059 -0.174 0.000 1.163 71 L HN 0.479 nan 8.230 nan 0.000 0.497 72 G N 0.586 109.354 108.800 -0.053 0.000 2.179 72 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 72 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 72 G C 0.434 175.308 174.900 -0.044 0.000 1.010 72 G CA 0.065 45.141 45.100 -0.040 0.000 0.736 72 G HN 0.301 nan 8.290 nan 0.000 0.513 73 I N 1.805 122.339 120.570 -0.061 0.000 2.710 73 I HA 0.217 4.387 4.170 0.000 0.000 0.286 73 I C 1.620 177.712 176.117 -0.042 0.000 1.181 73 I CA 0.884 62.150 61.300 -0.057 0.000 1.430 73 I CB 0.656 38.609 38.000 -0.078 0.000 1.367 73 I HN 0.376 nan 8.210 nan 0.000 0.577 74 T N 2.418 116.953 114.554 -0.031 0.000 2.902 74 T HA 0.285 4.635 4.350 0.000 0.000 0.280 74 T C 0.863 175.550 174.700 -0.022 0.000 0.992 74 T CA -0.855 61.231 62.100 -0.024 0.000 1.015 74 T CB 1.462 70.320 68.868 -0.017 0.000 1.044 74 T HN 0.527 nan 8.240 nan 0.000 0.520 75 K N 0.166 120.554 120.400 -0.020 0.000 2.147 75 K HA -0.126 4.194 4.320 0.000 0.000 0.205 75 K C 2.218 178.811 176.600 -0.011 0.000 1.049 75 K CA 1.398 57.674 56.287 -0.019 0.000 0.936 75 K CB -0.100 32.388 32.500 -0.019 0.000 0.722 75 K HN 0.816 nan 8.250 nan 0.000 0.446 76 E N 1.450 121.646 120.200 -0.007 0.000 2.077 76 E HA -0.215 4.135 4.350 0.000 0.000 0.193 76 E C 1.588 178.190 176.600 0.003 0.000 0.989 76 E CA 1.240 57.640 56.400 0.001 0.000 0.800 76 E CB 0.189 29.890 29.700 0.001 0.000 0.746 76 E HN 0.304 nan 8.360 nan 0.000 0.452 77 E N 0.267 120.464 120.200 -0.004 0.000 2.077 77 E HA -0.177 4.173 4.350 0.000 0.000 0.193 77 E C 2.203 178.802 176.600 -0.002 0.000 0.989 77 E CA 1.211 57.608 56.400 -0.005 0.000 0.800 77 E CB -0.088 29.604 29.700 -0.015 0.000 0.746 77 E HN 0.372 nan 8.360 nan 0.000 0.452 78 I N 1.240 121.805 120.570 -0.008 0.000 2.226 78 I HA -0.279 3.891 4.170 0.000 0.000 0.245 78 I C 2.557 178.681 176.117 0.012 0.000 1.100 78 I CA 0.953 62.249 61.300 -0.006 0.000 1.374 78 I CB -0.354 37.635 38.000 -0.019 0.000 1.057 78 I HN 0.085 nan 8.210 nan 0.000 0.413 79 A N 0.471 123.300 122.820 0.015 0.000 1.933 79 A HA -0.243 4.077 4.320 0.000 0.000 0.218 79 A C 1.942 179.571 177.584 0.075 0.000 1.175 79 A CA 2.065 54.127 52.037 0.042 0.000 0.628 79 A CB -0.552 18.470 19.000 0.037 0.000 0.814 79 A HN 0.346 nan 8.150 nan 0.000 0.444 80 D N -0.320 120.109 120.400 0.048 0.000 2.178 80 D HA -0.083 4.558 4.640 0.000 0.000 0.202 80 D C 2.054 178.383 176.300 0.049 0.000 0.974 80 D CA 1.258 55.286 54.000 0.046 0.000 0.841 80 D CB -0.322 40.494 40.800 0.026 0.000 0.953 80 D HN 0.235 nan 8.370 nan 0.000 0.478 81 V N 1.155 121.095 119.914 0.043 0.000 2.343 81 V HA -0.214 3.907 4.120 0.000 0.000 0.247 81 V C 2.582 178.722 176.094 0.077 0.000 1.051 81 V CA 1.127 63.454 62.300 0.044 0.000 1.036 81 V CB -0.449 31.390 31.823 0.028 0.000 0.654 81 V HN 0.239 nan 8.190 nan 0.000 0.451 82 L N -0.649 120.640 121.223 0.111 0.000 2.201 82 L HA -0.126 4.214 4.340 0.000 0.000 0.212 82 L C 2.743 179.798 176.870 0.308 0.000 1.105 82 L CA 1.253 56.217 54.840 0.208 0.000 0.775 82 L CB -0.627 41.533 42.059 0.168 0.000 0.913 82 L HN 0.282 nan 8.230 nan 0.000 0.440 83 R N -0.322 120.294 120.500 0.194 0.000 2.091 83 R HA -0.135 4.206 4.340 0.000 0.000 0.238 83 R C 2.241 178.540 176.300 -0.003 0.000 1.136 83 R CA 1.334 57.465 56.100 0.052 0.000 0.959 83 R CB -0.520 29.797 30.300 0.029 0.000 0.856 83 R HN 0.186 nan 8.270 nan 0.000 0.437 84 V N 0.406 120.339 119.914 0.032 0.000 2.358 84 V HA -0.191 3.929 4.120 0.000 0.000 0.246 84 V C 2.346 178.458 176.094 0.029 0.000 1.047 84 V CA 1.447 63.757 62.300 0.018 0.000 1.035 84 V CB -0.384 31.453 31.823 0.023 0.000 0.658 84 V HN 0.115 nan 8.190 nan 0.000 0.452 85 V N 0.123 120.080 119.914 0.071 0.000 2.282 85 V HA -0.291 3.829 4.120 0.000 0.000 0.249 85 V C 2.444 178.583 176.094 0.076 0.000 1.057 85 V CA 2.304 64.658 62.300 0.090 0.000 1.032 85 V CB -0.704 31.200 31.823 0.136 0.000 0.645 85 V HN 0.540 nan 8.190 nan 0.000 0.447 86 L N -0.289 120.963 121.223 0.049 0.000 1.989 86 L HA -0.174 4.166 4.340 0.000 0.000 0.211 86 L C 2.211 179.030 176.870 -0.086 0.000 1.071 86 L CA 2.088 56.867 54.840 -0.101 0.000 0.749 86 L CB -0.731 41.009 42.059 -0.532 0.000 0.890 86 L HN 0.284 nan 8.230 nan 0.000 0.431 87 L N -0.672 120.503 121.223 -0.081 0.000 2.093 87 L HA -0.150 4.190 4.340 0.000 0.000 0.208 87 L C 2.541 179.395 176.870 -0.027 0.000 1.085 87 L CA 2.383 57.188 54.840 -0.059 0.000 0.755 87 L CB -0.930 41.099 42.059 -0.050 0.000 0.904 87 L HN 0.661 nan 8.230 nan 0.000 0.435 88 T N -5.798 108.750 114.554 -0.010 0.000 3.043 88 T HA 0.051 4.401 4.350 0.000 0.000 0.263 88 T C 1.447 176.152 174.700 0.008 0.000 1.094 88 T CA 1.081 63.182 62.100 0.002 0.000 1.127 88 T CB -0.063 68.811 68.868 0.010 0.000 0.905 88 T HN 0.294 nan 8.240 nan 0.000 0.490 89 S N -0.516 115.193 115.700 0.015 0.000 2.648 89 S HA 0.600 5.071 4.470 0.000 0.000 0.270 89 S C 0.817 175.436 174.600 0.031 0.000 1.080 89 S CA -0.138 58.078 58.200 0.027 0.000 1.159 89 S CB 1.083 64.307 63.200 0.041 0.000 1.091 89 S HN 1.101 nan 8.310 nan 0.000 0.605 93 A N -0.183 122.688 122.820 0.084 0.000 1.898 93 A HA -0.072 4.248 4.320 0.000 0.000 0.216 93 A C 2.046 179.691 177.584 0.102 0.000 1.181 93 A CA 1.834 53.917 52.037 0.077 0.000 0.620 93 A CB -1.015 18.032 19.000 0.077 0.000 0.819 93 A HN 0.223 nan 8.150 nan 0.000 0.442 94 F N 2.124 122.076 119.950 0.003 0.000 2.069 94 F HA -0.216 4.311 4.527 0.000 0.000 0.298 94 F C 2.733 178.534 175.800 0.001 0.000 1.113 94 F CA 2.584 60.585 58.000 0.002 0.000 1.214 94 F CB -0.800 38.201 39.000 0.001 0.000 0.978 94 F HN 0.339 nan 8.300 nan 0.000 0.474 95 T N -1.651 112.874 114.554 -0.049 0.000 2.857 95 T HA -0.175 4.175 4.350 0.000 0.000 0.266 95 T C 2.158 176.762 174.700 -0.159 0.000 1.048 95 T CA 1.335 63.333 62.100 -0.170 0.000 1.139 95 T CB -0.597 68.275 68.868 0.006 0.000 0.874 95 T HN 0.319 nan 8.240 nan 0.000 0.455 96 K N 2.045 122.397 120.400 -0.080 0.000 2.026 96 K HA 0.085 4.405 4.320 0.000 0.000 0.208 96 K C 1.441 177.984 176.600 -0.094 0.000 1.048 96 K CA 0.990 57.239 56.287 -0.064 0.000 0.929 96 K CB -0.703 31.782 32.500 -0.025 0.000 0.713 96 K HN 0.509 nan 8.250 nan 0.000 0.439 100 I N 1.797 122.324 120.570 -0.072 0.000 2.179 100 I HA -0.142 4.028 4.170 0.000 0.000 0.242 100 I C 2.422 178.508 176.117 -0.052 0.000 1.088 100 I CA 1.824 63.093 61.300 -0.052 0.000 1.357 100 I CB -0.217 37.757 38.000 -0.044 0.000 1.051 100 I HN 0.310 nan 8.210 nan 0.000 0.409 101 L N 1.045 122.228 121.223 -0.066 0.000 2.042 101 L HA -0.224 4.116 4.340 0.000 0.000 0.210 101 L C 2.334 179.174 176.870 -0.050 0.000 1.076 101 L CA 1.923 56.728 54.840 -0.057 0.000 0.749 101 L CB -0.648 41.370 42.059 -0.068 0.000 0.893 101 L HN 0.200 nan 8.230 nan 0.000 0.432 102 E N -0.952 119.213 120.200 -0.057 0.000 2.085 102 E HA -0.211 4.139 4.350 0.000 0.000 0.194 102 E C 2.005 178.584 176.600 -0.035 0.000 0.994 102 E CA 1.647 58.020 56.400 -0.045 0.000 0.801 102 E CB -0.054 29.616 29.700 -0.051 0.000 0.743 102 E HN 0.272 nan 8.360 nan 0.000 0.453 103 K N 0.034 120.414 120.400 -0.035 0.000 2.432 103 K HA 0.104 4.424 4.320 0.000 0.000 0.196 103 K C 1.079 177.665 176.600 -0.023 0.000 1.038 103 K CA 0.121 56.392 56.287 -0.026 0.000 0.986 103 K CB -0.352 32.132 32.500 -0.025 0.000 0.782 103 K HN 0.139 nan 8.250 nan 0.000 0.485 104 L N 0.000 121.207 121.223 -0.026 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 104 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502