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 3mtn_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMQIFVKTLT GKTITLEVEP SDTIENVKAK IQDKEGIPPD QQRLIFAGKQ DATA SEQUENCE LEDGRTLSDY NIQKWSTLFL LLRLRGG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.243 175.328 -0.142 0.000 0.000 0 H CA 0.000 55.990 56.048 -0.096 0.000 0.000 0 H CB 0.000 29.709 29.762 -0.088 0.000 0.000 1 M N 0.174 119.726 119.600 -0.080 0.000 2.721 1 M HA 0.489 4.972 4.480 0.005 0.000 0.271 1 M C -1.948 174.207 176.300 -0.242 0.000 1.259 1 M CA -0.946 54.217 55.300 -0.228 0.000 0.835 1 M CB 3.204 35.652 32.600 -0.254 0.000 1.689 1 M HN 0.053 nan 8.290 nan 0.000 0.470 2 Q N 2.076 121.651 119.800 -0.376 0.000 2.347 2 Q HA 0.826 5.169 4.340 0.005 0.000 0.271 2 Q C -1.354 174.382 176.000 -0.439 0.000 1.064 2 Q CA -0.919 54.694 55.803 -0.318 0.000 0.800 2 Q CB 2.888 31.510 28.738 -0.194 0.000 1.304 2 Q HN 0.907 nan 8.270 nan 0.000 0.438 3 I N -2.025 118.325 120.570 -0.367 0.000 2.785 3 I HA 0.646 4.819 4.170 0.005 0.000 0.302 3 I C -1.262 174.634 176.117 -0.369 0.000 1.069 3 I CA -1.371 59.695 61.300 -0.391 0.000 1.045 3 I CB 1.564 39.414 38.000 -0.248 0.000 1.236 3 I HN 0.409 nan 8.210 nan 0.000 0.429 4 F N 3.336 123.284 119.950 -0.003 0.000 2.385 4 F HA 0.622 5.152 4.527 0.005 0.000 0.336 4 F C 0.103 175.843 175.800 -0.101 0.000 1.100 4 F CA -0.788 57.195 58.000 -0.029 0.000 1.116 4 F CB 1.779 40.766 39.000 -0.021 0.000 1.166 4 F HN 0.114 nan 8.300 nan 0.000 0.511 5 V N 3.152 123.129 119.914 0.105 0.000 2.409 5 V HA 0.274 4.397 4.120 0.005 0.000 0.290 5 V C -0.261 175.833 176.094 -0.001 0.000 1.017 5 V CA -1.280 61.020 62.300 -0.000 0.000 0.841 5 V CB 1.497 33.324 31.823 0.006 0.000 1.003 5 V HN 0.630 nan 8.190 nan 0.000 0.426 6 K N 3.708 124.061 120.400 -0.078 0.000 2.284 6 K HA 0.392 4.714 4.320 0.005 0.000 0.287 6 K C 0.649 177.289 176.600 0.068 0.000 1.081 6 K CA -0.191 56.093 56.287 -0.004 0.000 0.910 6 K CB 0.867 33.370 32.500 0.005 0.000 1.088 6 K HN 0.924 nan 8.250 nan 0.000 0.478 7 T N 0.697 115.286 114.554 0.059 0.000 2.771 7 T HA 0.068 4.421 4.350 0.005 0.000 0.290 7 T C 1.534 176.275 174.700 0.068 0.000 1.005 7 T CA -0.803 61.333 62.100 0.060 0.000 0.944 7 T CB 0.450 69.344 68.868 0.043 0.000 1.147 7 T HN 0.327 nan 8.240 nan 0.000 0.534 8 L N 1.361 122.617 121.223 0.055 0.000 1.997 8 L HA -0.084 4.259 4.340 0.005 0.000 0.216 8 L C 3.177 180.072 176.870 0.042 0.000 1.074 8 L CA 2.750 57.618 54.840 0.048 0.000 0.763 8 L CB -1.930 40.151 42.059 0.036 0.000 0.890 8 L HN 1.056 nan 8.230 nan 0.000 0.434 9 T N -4.080 110.495 114.554 0.036 0.000 3.035 9 T HA 0.218 4.571 4.350 0.005 0.000 0.268 9 T C 1.558 176.278 174.700 0.033 0.000 1.109 9 T CA 0.844 62.961 62.100 0.029 0.000 1.119 9 T CB -0.118 68.764 68.868 0.023 0.000 0.900 9 T HN 0.510 nan 8.240 nan 0.000 0.503 10 G N 1.209 110.036 108.800 0.045 0.000 2.213 10 G HA2 -0.240 3.723 3.960 0.005 0.000 0.226 10 G HA3 -0.240 3.723 3.960 0.005 0.000 0.226 10 G C 0.050 174.973 174.900 0.038 0.000 0.992 10 G CA 0.002 45.133 45.100 0.051 0.000 0.632 10 G HN 0.787 nan 8.290 nan 0.000 0.511 11 K N 1.755 122.173 120.400 0.030 0.000 2.484 11 K HA 0.350 4.673 4.320 0.005 0.000 0.280 11 K C -0.336 176.281 176.600 0.028 0.000 1.013 11 K CA 0.734 57.035 56.287 0.023 0.000 1.029 11 K CB 0.069 32.584 32.500 0.024 0.000 0.902 11 K HN 0.129 nan 8.250 nan 0.000 0.481 12 T N 6.037 120.602 114.554 0.019 0.000 2.767 12 T HA 0.334 4.686 4.350 0.005 0.000 0.288 12 T C 0.199 174.947 174.700 0.080 0.000 0.963 12 T CA -0.685 61.435 62.100 0.033 0.000 1.019 12 T CB 0.279 69.130 68.868 -0.028 0.000 0.923 12 T HN 0.587 nan 8.240 nan 0.000 0.468 13 I N 0.113 120.742 120.570 0.098 0.000 2.577 13 I HA 0.718 4.890 4.170 0.005 0.000 0.305 13 I C -0.232 175.976 176.117 0.152 0.000 0.986 13 I CA -0.698 60.664 61.300 0.103 0.000 1.189 13 I CB 1.659 39.694 38.000 0.059 0.000 1.355 13 I HN 0.319 nan 8.210 nan 0.000 0.476 14 T N 6.204 120.829 114.554 0.118 0.000 2.797 14 T HA 0.624 4.977 4.350 0.005 0.000 0.279 14 T C -0.256 174.442 174.700 -0.004 0.000 0.991 14 T CA -0.469 61.666 62.100 0.058 0.000 0.979 14 T CB 1.227 70.141 68.868 0.076 0.000 0.943 14 T HN 0.386 nan 8.240 nan 0.000 0.444 15 L N 2.225 123.413 121.223 -0.059 0.000 2.346 15 L HA 0.594 4.937 4.340 0.005 0.000 0.274 15 L C -0.032 176.789 176.870 -0.081 0.000 1.007 15 L CA -1.152 53.654 54.840 -0.056 0.000 0.818 15 L CB 1.990 44.014 42.059 -0.057 0.000 1.284 15 L HN 0.486 nan 8.230 nan 0.000 0.424 16 E N 2.482 122.647 120.200 -0.058 0.000 2.089 16 E HA 0.460 4.813 4.350 0.005 0.000 0.284 16 E C -0.993 175.570 176.600 -0.061 0.000 1.023 16 E CA -0.380 55.983 56.400 -0.062 0.000 0.819 16 E CB 1.073 30.749 29.700 -0.039 0.000 1.076 16 E HN 0.373 nan 8.360 nan 0.000 0.396 17 V N 0.918 120.784 119.914 -0.079 0.000 3.160 17 V HA 0.700 4.822 4.120 0.005 0.000 0.310 17 V C -0.717 175.339 176.094 -0.062 0.000 1.181 17 V CA -0.923 61.334 62.300 -0.072 0.000 1.047 17 V CB 2.209 33.978 31.823 -0.090 0.000 1.068 17 V HN 0.533 nan 8.190 nan 0.000 0.441 18 E N 1.286 121.451 120.200 -0.059 0.000 2.256 18 E HA 0.438 4.791 4.350 0.005 0.000 0.267 18 E C -2.453 174.100 176.600 -0.078 0.000 0.892 18 E CA -1.868 54.495 56.400 -0.062 0.000 0.775 18 E CB 2.213 31.869 29.700 -0.073 0.000 1.207 18 E HN 0.492 nan 8.360 nan 0.000 0.420 19 P HA -0.067 nan 4.420 nan 0.000 0.228 19 P C 0.862 178.115 177.300 -0.079 0.000 1.151 19 P CA 1.038 64.087 63.100 -0.084 0.000 0.770 19 P CB 0.289 31.938 31.700 -0.084 0.000 0.786 20 S N -1.579 114.069 115.700 -0.086 0.000 2.461 20 S HA -0.019 4.454 4.470 0.005 0.000 0.228 20 S C 0.724 175.290 174.600 -0.055 0.000 1.005 20 S CA 0.425 58.581 58.200 -0.073 0.000 0.942 20 S CB -0.690 62.461 63.200 -0.081 0.000 0.776 20 S HN 0.197 nan 8.310 nan 0.000 0.514 21 D N 3.263 123.631 120.400 -0.053 0.000 2.455 21 D HA 0.169 4.812 4.640 0.005 0.000 0.241 21 D C 0.651 176.936 176.300 -0.024 0.000 1.138 21 D CA 0.440 54.417 54.000 -0.038 0.000 0.877 21 D CB 0.729 41.505 40.800 -0.041 0.000 1.187 21 D HN 0.324 nan 8.370 nan 0.000 0.451 22 T N -0.730 113.816 114.554 -0.014 0.000 2.882 22 T HA 0.206 4.559 4.350 0.005 0.000 0.287 22 T C 1.562 176.272 174.700 0.016 0.000 1.014 22 T CA -0.734 61.368 62.100 0.004 0.000 1.049 22 T CB 0.768 69.638 68.868 0.004 0.000 1.001 22 T HN 0.130 nan 8.240 nan 0.000 0.525 23 I N 0.910 121.507 120.570 0.045 0.000 2.567 23 I HA -0.051 4.122 4.170 0.005 0.000 0.257 23 I C 2.442 178.576 176.117 0.028 0.000 1.184 23 I CA 1.138 62.466 61.300 0.047 0.000 1.451 23 I CB -0.722 37.331 38.000 0.087 0.000 1.089 23 I HN 0.778 nan 8.210 nan 0.000 0.441 24 E N 0.430 120.644 120.200 0.024 0.000 2.058 24 E HA -0.230 4.123 4.350 0.005 0.000 0.194 24 E C 1.926 178.530 176.600 0.007 0.000 0.997 24 E CA 1.815 58.224 56.400 0.015 0.000 0.801 24 E CB -0.239 29.468 29.700 0.012 0.000 0.746 24 E HN 0.594 nan 8.360 nan 0.000 0.450 25 N N -0.487 118.213 118.700 0.001 0.000 2.058 25 N HA -0.162 4.581 4.740 0.005 0.000 0.191 25 N C 1.812 177.317 175.510 -0.008 0.000 1.037 25 N CA 1.362 54.409 53.050 -0.006 0.000 0.848 25 N CB -0.093 38.386 38.487 -0.013 0.000 1.021 25 N HN -0.061 nan 8.380 nan 0.000 0.422 26 V N 1.674 121.582 119.914 -0.010 0.000 2.324 26 V HA -0.293 3.830 4.120 0.005 0.000 0.250 26 V C 2.086 178.176 176.094 -0.007 0.000 1.060 26 V CA 1.724 64.014 62.300 -0.015 0.000 1.042 26 V CB -0.489 31.322 31.823 -0.019 0.000 0.650 26 V HN 0.312 nan 8.190 nan 0.000 0.450 27 K N -0.010 120.391 120.400 0.002 0.000 2.057 27 K HA -0.102 4.221 4.320 0.005 0.000 0.207 27 K C 2.337 178.940 176.600 0.005 0.000 1.049 27 K CA 1.406 57.697 56.287 0.007 0.000 0.931 27 K CB -0.420 32.087 32.500 0.012 0.000 0.714 27 K HN 0.490 nan 8.250 nan 0.000 0.440 28 A N 2.056 124.877 122.820 0.002 0.000 1.902 28 A HA -0.174 4.149 4.320 0.005 0.000 0.217 28 A C 1.771 179.355 177.584 -0.000 0.000 1.181 28 A CA 1.426 53.464 52.037 0.001 0.000 0.623 28 A CB -0.224 18.776 19.000 -0.000 0.000 0.818 28 A HN 0.114 nan 8.150 nan 0.000 0.443 29 K N -0.203 120.195 120.400 -0.004 0.000 2.280 29 K HA -0.033 4.290 4.320 0.005 0.000 0.202 29 K C 1.648 178.247 176.600 -0.001 0.000 1.047 29 K CA 1.065 57.348 56.287 -0.006 0.000 0.942 29 K CB -0.424 32.067 32.500 -0.014 0.000 0.739 29 K HN 0.639 nan 8.250 nan 0.000 0.457 30 I N 0.728 121.299 120.570 0.002 0.000 2.400 30 I HA -0.179 3.994 4.170 0.005 0.000 0.248 30 I C 2.850 178.973 176.117 0.009 0.000 1.109 30 I CA 0.680 61.984 61.300 0.007 0.000 1.425 30 I CB -0.183 37.823 38.000 0.010 0.000 1.094 30 I HN 0.168 nan 8.210 nan 0.000 0.425 31 Q N 1.107 120.912 119.800 0.008 0.000 2.050 31 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 31 Q C 1.610 177.614 176.000 0.008 0.000 0.980 31 Q CA 2.032 57.840 55.803 0.009 0.000 0.840 31 Q CB 0.041 28.784 28.738 0.008 0.000 0.898 31 Q HN 0.459 nan 8.270 nan 0.000 0.424 32 D N 0.278 120.681 120.400 0.006 0.000 2.149 32 D HA -0.162 4.481 4.640 0.005 0.000 0.198 32 D C 1.483 177.788 176.300 0.007 0.000 0.990 32 D CA 1.272 55.275 54.000 0.005 0.000 0.839 32 D CB -0.091 40.711 40.800 0.003 0.000 0.948 32 D HN 0.197 nan 8.370 nan 0.000 0.460 33 K N -0.587 119.818 120.400 0.008 0.000 2.356 33 K HA 0.001 4.324 4.320 0.005 0.000 0.195 33 K C 1.378 177.987 176.600 0.014 0.000 1.037 33 K CA 0.528 56.822 56.287 0.011 0.000 1.014 33 K CB 0.525 33.032 32.500 0.012 0.000 0.815 33 K HN -0.136 nan 8.250 nan 0.000 0.507 34 E N -2.206 118.002 120.200 0.013 0.000 2.535 34 E HA 0.152 4.505 4.350 0.005 0.000 0.216 34 E C 0.512 177.121 176.600 0.014 0.000 0.845 34 E CA 0.753 57.162 56.400 0.015 0.000 1.306 34 E CB 1.284 30.995 29.700 0.018 0.000 1.291 34 E HN 0.226 nan 8.360 nan 0.000 0.635 35 G N 0.780 109.587 108.800 0.012 0.000 2.199 35 G HA2 -0.276 3.687 3.960 0.005 0.000 0.254 35 G HA3 -0.276 3.687 3.960 0.005 0.000 0.254 35 G C 0.185 175.092 174.900 0.012 0.000 0.982 35 G CA 0.329 45.436 45.100 0.011 0.000 0.632 35 G HN 0.226 nan 8.290 nan 0.000 0.529 36 I N 2.706 123.284 120.570 0.013 0.000 2.371 36 I HA 0.322 4.495 4.170 0.005 0.000 0.290 36 I C -1.976 174.149 176.117 0.013 0.000 1.028 36 I CA -2.268 59.041 61.300 0.014 0.000 1.345 36 I CB 1.335 39.346 38.000 0.017 0.000 1.407 36 I HN -0.138 nan 8.210 nan 0.000 0.501 37 P HA 0.121 nan 4.420 nan 0.000 0.271 37 P C -2.073 175.235 177.300 0.013 0.000 1.220 37 P CA -1.212 61.895 63.100 0.011 0.000 0.768 37 P CB 0.254 31.960 31.700 0.010 0.000 0.848 38 P HA -0.261 nan 4.420 nan 0.000 0.218 38 P C 0.728 178.037 177.300 0.015 0.000 1.154 38 P CA 1.804 64.912 63.100 0.013 0.000 0.872 38 P CB -0.319 31.388 31.700 0.012 0.000 0.790 39 D N -1.742 118.666 120.400 0.014 0.000 2.378 39 D HA -0.136 4.507 4.640 0.005 0.000 0.227 39 D C 1.541 177.850 176.300 0.015 0.000 1.012 39 D CA 0.789 54.798 54.000 0.015 0.000 0.905 39 D CB -0.790 40.017 40.800 0.013 0.000 0.895 39 D HN 0.295 nan 8.370 nan 0.000 0.532 40 Q N -0.571 119.238 119.800 0.015 0.000 2.317 40 Q HA 0.109 4.452 4.340 0.005 0.000 0.220 40 Q C 0.194 176.206 176.000 0.019 0.000 0.873 40 Q CA -0.060 55.753 55.803 0.016 0.000 0.936 40 Q CB 0.567 29.313 28.738 0.015 0.000 1.105 40 Q HN 0.408 nan 8.270 nan 0.000 0.520 41 Q N 1.443 121.255 119.800 0.020 0.000 2.304 41 Q HA 0.245 4.588 4.340 0.005 0.000 0.260 41 Q C -0.618 175.398 176.000 0.026 0.000 0.965 41 Q CA 0.432 56.249 55.803 0.024 0.000 0.898 41 Q CB 0.784 29.536 28.738 0.023 0.000 1.196 41 Q HN 0.021 nan 8.270 nan 0.000 0.402 42 R N 2.205 122.725 120.500 0.032 0.000 2.439 42 R HA 0.433 4.776 4.340 0.005 0.000 0.310 42 R C -1.155 175.173 176.300 0.047 0.000 0.955 42 R CA -0.860 55.260 56.100 0.034 0.000 0.853 42 R CB 1.188 31.506 30.300 0.031 0.000 1.171 42 R HN 0.299 nan 8.270 nan 0.000 0.449 43 L N 4.947 126.194 121.223 0.040 0.000 2.295 43 L HA 0.530 4.873 4.340 0.005 0.000 0.285 43 L C -0.068 176.843 176.870 0.068 0.000 1.035 43 L CA -0.470 54.403 54.840 0.054 0.000 0.806 43 L CB 1.332 43.407 42.059 0.026 0.000 1.214 43 L HN 0.625 nan 8.230 nan 0.000 0.426 44 I N 4.070 124.729 120.570 0.149 0.000 2.389 44 I HA 0.368 4.541 4.170 0.005 0.000 0.288 44 I C -0.918 175.393 176.117 0.324 0.000 0.999 44 I CA -0.520 60.887 61.300 0.179 0.000 1.129 44 I CB 1.903 40.001 38.000 0.163 0.000 1.288 44 I HN 0.361 nan 8.210 nan 0.000 0.444 45 F N 6.199 126.175 119.950 0.043 0.000 2.529 45 F HA 0.673 5.203 4.527 0.004 0.000 0.320 45 F C 0.666 176.494 175.800 0.047 0.000 1.118 45 F CA -0.497 57.545 58.000 0.070 0.000 0.915 45 F CB 1.808 40.800 39.000 -0.013 0.000 1.161 45 F HN 0.662 nan 8.300 nan 0.000 0.445 46 A N 3.623 126.051 122.820 -0.654 0.000 2.860 46 A HA 0.084 4.407 4.320 0.005 0.000 0.267 46 A C 1.777 179.219 177.584 -0.236 0.000 1.421 46 A CA 1.531 53.218 52.037 -0.584 0.000 0.831 46 A CB -2.276 16.235 19.000 -0.816 0.000 1.041 46 A HN 2.754 nan 8.150 nan 0.000 0.623 47 G N -2.084 106.636 108.800 -0.133 0.000 2.234 47 G HA2 -0.301 3.662 3.960 0.005 0.000 0.260 47 G HA3 -0.301 3.662 3.960 0.005 0.000 0.260 47 G C 0.128 174.993 174.900 -0.058 0.000 0.987 47 G CA 1.060 46.108 45.100 -0.086 0.000 0.625 47 G HN 1.278 nan 8.290 nan 0.000 0.532 48 K N 0.787 121.148 120.400 -0.065 0.000 2.174 48 K HA 0.468 4.791 4.320 0.005 0.000 0.275 48 K C 0.313 176.873 176.600 -0.066 0.000 1.015 48 K CA -0.517 55.737 56.287 -0.054 0.000 0.933 48 K CB 1.449 33.918 32.500 -0.053 0.000 1.025 48 K HN 0.363 nan 8.250 nan 0.000 0.463 49 Q N 2.328 122.100 119.800 -0.047 0.000 2.327 49 Q HA 0.129 4.472 4.340 0.005 0.000 0.254 49 Q C -0.966 174.969 176.000 -0.108 0.000 0.952 49 Q CA -0.647 55.129 55.803 -0.046 0.000 0.884 49 Q CB 0.643 29.376 28.738 -0.008 0.000 1.224 49 Q HN 0.287 nan 8.270 nan 0.000 0.422 50 L N 3.479 124.626 121.223 -0.126 0.000 2.312 50 L HA 0.306 4.649 4.340 0.005 0.000 0.281 50 L C -0.222 176.666 176.870 0.029 0.000 1.070 50 L CA 0.291 55.018 54.840 -0.188 0.000 0.805 50 L CB 1.499 43.441 42.059 -0.195 0.000 1.174 50 L HN 0.699 nan 8.230 nan 0.000 0.434 51 E N 1.995 122.304 120.200 0.182 0.000 2.197 51 E HA 0.188 4.541 4.350 0.005 0.000 0.281 51 E C -1.019 175.668 176.600 0.144 0.000 0.995 51 E CA -0.894 55.602 56.400 0.159 0.000 0.808 51 E CB 1.081 30.886 29.700 0.175 0.000 1.093 51 E HN 0.431 nan 8.360 nan 0.000 0.394 52 D N 1.497 121.948 120.400 0.086 0.000 2.458 52 D HA 0.170 4.813 4.640 0.005 0.000 0.243 52 D C 1.117 177.450 176.300 0.056 0.000 1.146 52 D CA 1.042 55.080 54.000 0.063 0.000 0.877 52 D CB 1.121 41.946 40.800 0.041 0.000 1.176 52 D HN 0.772 nan 8.370 nan 0.000 0.461 53 G N 2.301 111.128 108.800 0.045 0.000 2.561 53 G HA2 -0.222 3.741 3.960 0.005 0.000 0.203 53 G HA3 -0.222 3.741 3.960 0.005 0.000 0.203 53 G C 0.400 175.308 174.900 0.013 0.000 1.101 53 G CA -0.609 44.506 45.100 0.024 0.000 0.711 53 G HN 0.423 nan 8.290 nan 0.000 0.511 54 R N 2.145 122.664 120.500 0.032 0.000 2.641 54 R HA 0.546 4.889 4.340 0.005 0.000 0.269 54 R C 0.940 177.241 176.300 0.002 0.000 1.074 54 R CA 0.583 56.662 56.100 -0.034 0.000 1.133 54 R CB 0.296 30.526 30.300 -0.118 0.000 1.029 54 R HN 0.701 nan 8.270 nan 0.000 0.488 55 T N -1.587 112.927 114.554 -0.066 0.000 2.912 55 T HA 0.212 4.565 4.350 0.005 0.000 0.280 55 T C 1.500 176.209 174.700 0.016 0.000 0.989 55 T CA -0.953 61.132 62.100 -0.026 0.000 0.995 55 T CB 0.711 69.546 68.868 -0.054 0.000 1.077 55 T HN 0.146 nan 8.240 nan 0.000 0.531 56 L N 0.994 122.225 121.223 0.013 0.000 2.131 56 L HA -0.022 4.321 4.340 0.005 0.000 0.210 56 L C 2.910 179.772 176.870 -0.012 0.000 1.092 56 L CA 1.642 56.486 54.840 0.006 0.000 0.759 56 L CB -2.143 39.873 42.059 -0.072 0.000 0.903 56 L HN 0.949 nan 8.230 nan 0.000 0.435 57 S N -0.345 115.329 115.700 -0.043 0.000 2.368 57 S HA -0.183 4.290 4.470 0.005 0.000 0.225 57 S C 1.619 176.183 174.600 -0.060 0.000 1.030 57 S CA 1.334 59.505 58.200 -0.048 0.000 0.999 57 S CB -0.081 63.083 63.200 -0.059 0.000 0.844 57 S HN 0.413 nan 8.310 nan 0.000 0.459 58 D N -0.223 120.100 120.400 -0.130 0.000 2.182 58 D HA -0.075 4.568 4.640 0.005 0.000 0.201 58 D C 0.946 177.064 176.300 -0.304 0.000 0.986 58 D CA 1.141 54.984 54.000 -0.262 0.000 0.847 58 D CB -0.216 40.331 40.800 -0.421 0.000 0.942 58 D HN 0.572 nan 8.370 nan 0.000 0.467 59 Y N -0.204 120.121 120.300 0.043 0.000 2.458 59 Y HA 0.162 4.715 4.550 0.005 0.000 0.256 59 Y C 0.834 176.827 175.900 0.155 0.000 1.159 59 Y CA -0.375 57.794 58.100 0.115 0.000 1.261 59 Y CB 0.041 38.595 38.460 0.157 0.000 1.119 59 Y HN -0.148 nan 8.280 nan 0.000 0.524 60 N N 1.006 119.806 118.700 0.167 0.000 2.783 60 N HA -0.217 4.526 4.740 0.005 0.000 0.247 60 N C -0.678 174.893 175.510 0.103 0.000 1.089 60 N CA 0.294 53.419 53.050 0.126 0.000 0.690 60 N CB -1.279 37.300 38.487 0.153 0.000 0.991 60 N HN 0.326 nan 8.380 nan 0.000 0.552 61 I N 1.273 121.803 120.570 -0.068 0.000 2.496 61 I HA 0.021 4.194 4.170 0.005 0.000 0.285 61 I C 1.029 177.020 176.117 -0.209 0.000 1.080 61 I CA 0.258 61.336 61.300 -0.371 0.000 1.404 61 I CB 0.819 38.485 38.000 -0.558 0.000 1.403 61 I HN 0.046 nan 8.210 nan 0.000 0.539 62 Q N 4.838 124.529 119.800 -0.182 0.000 2.418 62 Q HA 0.354 4.697 4.340 0.005 0.000 0.276 62 Q C -0.527 175.346 176.000 -0.212 0.000 1.081 62 Q CA -1.230 54.500 55.803 -0.121 0.000 0.864 62 Q CB 1.542 30.276 28.738 -0.006 0.000 1.384 62 Q HN 0.398 nan 8.270 nan 0.000 0.467 63 K N 0.386 120.601 120.400 -0.308 0.000 2.477 63 K HA -0.160 4.163 4.320 0.005 0.000 0.275 63 K C -0.525 175.789 176.600 -0.476 0.000 1.054 63 K CA 0.829 56.716 56.287 -0.666 0.000 1.135 63 K CB -0.072 32.004 32.500 -0.706 0.000 0.854 63 K HN 0.611 nan 8.250 nan 0.000 0.484 64 W N 0.219 121.466 121.300 -0.089 0.000 2.869 64 W HA -0.305 4.358 4.660 0.005 0.000 0.285 64 W C 0.247 176.894 176.519 0.213 0.000 1.098 64 W CA -0.175 57.195 57.345 0.042 0.000 0.571 64 W CB -2.234 27.369 29.460 0.239 0.000 2.131 64 W HN 0.338 nan 8.180 nan 0.000 1.367 65 S N 0.488 116.298 115.700 0.183 0.000 2.563 65 S HA 0.318 4.791 4.470 0.005 0.000 0.284 65 S C 0.640 175.386 174.600 0.242 0.000 1.331 65 S CA 0.337 58.656 58.200 0.198 0.000 1.047 65 S CB 0.807 63.956 63.200 -0.085 0.000 0.859 65 S HN 0.098 nan 8.310 nan 0.000 0.514 66 T N 3.924 118.636 114.554 0.264 0.000 2.786 66 T HA 0.499 4.852 4.350 0.005 0.000 0.283 66 T C -0.626 174.005 174.700 -0.116 0.000 0.992 66 T CA -0.535 61.602 62.100 0.061 0.000 0.954 66 T CB 0.535 69.351 68.868 -0.088 0.000 0.934 66 T HN 0.201 nan 8.240 nan 0.000 0.440 67 L N 3.010 124.116 121.223 -0.195 0.000 2.344 67 L HA 0.653 4.996 4.340 0.005 0.000 0.272 67 L C -0.610 176.023 176.870 -0.395 0.000 1.035 67 L CA -0.496 54.258 54.840 -0.145 0.000 0.807 67 L CB 0.633 42.670 42.059 -0.036 0.000 1.237 67 L HN 0.551 nan 8.230 nan 0.000 0.442 68 F N 2.257 122.267 119.950 0.101 0.000 2.458 68 F HA 0.515 5.045 4.527 0.005 0.000 0.336 68 F C -0.200 175.627 175.800 0.045 0.000 1.114 68 F CA -0.710 57.329 58.000 0.065 0.000 0.987 68 F CB 1.588 40.617 39.000 0.049 0.000 1.130 68 F HN 0.153 nan 8.300 nan 0.000 0.458 69 L N 4.920 126.255 121.223 0.187 0.000 2.257 69 L HA 0.613 4.955 4.340 0.005 0.000 0.290 69 L C -1.365 175.567 176.870 0.104 0.000 1.044 69 L CA -0.129 54.779 54.840 0.113 0.000 0.810 69 L CB 0.181 42.284 42.059 0.073 0.000 1.193 69 L HN 0.479 nan 8.230 nan 0.000 0.425 70 L N 5.110 126.381 121.223 0.080 0.000 2.256 70 L HA 0.669 5.012 4.340 0.005 0.000 0.261 70 L C -0.220 176.674 176.870 0.041 0.000 1.022 70 L CA -0.356 54.518 54.840 0.057 0.000 0.828 70 L CB 1.915 44.003 42.059 0.049 0.000 1.374 70 L HN 0.568 nan 8.230 nan 0.000 0.436 71 L N -0.526 120.716 121.223 0.030 0.000 2.161 71 L HA 0.651 4.994 4.340 0.005 0.000 0.248 71 L C -0.654 176.227 176.870 0.018 0.000 1.088 71 L CA -1.084 53.770 54.840 0.024 0.000 0.987 71 L CB 1.611 43.683 42.059 0.022 0.000 1.563 71 L HN 0.397 nan 8.230 nan 0.000 0.472 72 R N 0.542 121.051 120.500 0.015 0.000 2.637 72 R HA 0.569 4.912 4.340 0.005 0.000 0.291 72 R C -1.454 174.852 176.300 0.010 0.000 0.963 72 R CA -0.815 55.292 56.100 0.012 0.000 0.901 72 R CB 2.076 32.383 30.300 0.011 0.000 1.160 72 R HN 0.170 nan 8.270 nan 0.000 0.457 73 L N 3.948 125.176 121.223 0.008 0.000 2.435 73 L HA 0.301 4.644 4.340 0.005 0.000 0.253 73 L C -0.115 176.758 176.870 0.005 0.000 1.087 73 L CA -0.208 54.636 54.840 0.006 0.000 0.950 73 L CB 0.363 42.425 42.059 0.005 0.000 1.304 73 L HN 0.428 nan 8.230 nan 0.000 0.453 74 R N 1.489 121.993 120.500 0.006 0.000 2.679 74 R HA 0.584 4.927 4.340 0.005 0.000 0.268 74 R C 0.251 176.553 176.300 0.004 0.000 1.044 74 R CA 0.102 56.205 56.100 0.005 0.000 1.105 74 R CB 0.403 30.706 30.300 0.006 0.000 0.989 74 R HN 0.638 nan 8.270 nan 0.000 0.447 75 G N -0.192 108.610 108.800 0.004 0.000 2.733 75 G HA2 0.594 4.557 3.960 0.005 0.000 0.297 75 G HA3 0.594 4.557 3.960 0.005 0.000 0.297 75 G C -1.259 173.643 174.900 0.003 0.000 1.422 75 G CA -0.435 44.667 45.100 0.003 0.000 0.942 75 G HN 0.711 nan 8.290 nan 0.000 0.510 76 G N 0.000 108.801 108.800 0.002 0.000 0.000 76 G HA2 0.000 3.963 3.960 0.005 0.000 0.000 76 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 76 G CA 0.000 45.101 45.100 0.002 0.000 0.000 76 G HN 0.000 nan 8.290 nan 0.000 0.000