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 3ej3_1_G DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.382 177.300 0.136 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 2 M N 1.534 121.225 119.600 0.152 0.000 2.326 2 M HA 0.553 5.037 4.480 0.005 0.000 0.306 2 M C -1.006 175.417 176.300 0.205 0.000 1.054 2 M CA -0.315 55.141 55.300 0.261 0.000 0.922 2 M CB 1.863 34.620 32.600 0.263 0.000 1.632 2 M HN 0.134 nan 8.290 nan 0.000 0.436 3 I N 1.803 122.512 120.570 0.232 0.000 2.509 3 I HA 0.679 4.853 4.170 0.005 0.000 0.293 3 I C -0.239 176.071 176.117 0.322 0.000 1.020 3 I CA -0.619 60.814 61.300 0.221 0.000 1.088 3 I CB 1.735 39.807 38.000 0.120 0.000 1.267 3 I HN 0.795 nan 8.210 nan 0.000 0.430 4 S N 3.909 119.753 115.700 0.240 0.000 2.568 4 S HA 0.676 5.149 4.470 0.005 0.000 0.293 4 S C -0.786 173.939 174.600 0.207 0.000 1.089 4 S CA -0.726 57.573 58.200 0.165 0.000 0.945 4 S CB 2.190 65.442 63.200 0.087 0.000 1.077 4 S HN 0.783 nan 8.310 nan 0.000 0.485 5 C N 2.086 121.458 119.300 0.120 0.000 2.381 5 C HA 0.609 5.072 4.460 0.005 0.000 0.328 5 C C -1.222 173.791 174.990 0.037 0.000 1.190 5 C CA -0.456 58.642 59.018 0.132 0.000 1.369 5 C CB -0.652 27.242 27.740 0.256 0.000 2.029 5 C HN 1.006 nan 8.230 nan 0.000 0.448 6 D N 6.509 126.959 120.400 0.082 0.000 2.249 6 D HA 0.667 5.310 4.640 0.005 0.000 0.246 6 D C 0.119 176.538 176.300 0.198 0.000 1.114 6 D CA 0.364 54.454 54.000 0.150 0.000 0.854 6 D CB 1.044 41.951 40.800 0.179 0.000 1.132 6 D HN 0.828 nan 8.370 nan 0.000 0.461 7 M N -0.518 119.128 119.600 0.075 0.000 2.773 7 M HA 0.503 4.987 4.480 0.005 0.000 0.270 7 M C -1.261 174.685 176.300 -0.590 0.000 1.238 7 M CA -1.103 53.978 55.300 -0.365 0.000 0.832 7 M CB 1.912 34.341 32.600 -0.284 0.000 1.672 7 M HN -0.049 nan 8.290 nan 0.000 0.480 8 R N 0.909 120.876 120.500 -0.888 0.000 2.643 8 R HA 0.337 4.680 4.340 0.005 0.000 0.270 8 R C -1.144 174.979 176.300 -0.294 0.000 1.061 8 R CA -0.233 55.543 56.100 -0.540 0.000 1.107 8 R CB 0.288 30.360 30.300 -0.380 0.000 0.999 8 R HN 0.532 nan 8.270 nan 0.000 0.460 9 Y N 0.094 120.361 120.300 -0.055 0.000 2.890 9 Y HA -0.021 4.533 4.550 0.006 0.000 0.341 9 Y C 1.776 177.672 175.900 -0.006 0.000 1.269 9 Y CA 1.976 60.063 58.100 -0.021 0.000 1.517 9 Y CB 0.420 38.901 38.460 0.034 0.000 1.314 9 Y HN 0.927 nan 8.280 nan 0.000 0.622 10 G N 0.895 109.812 108.800 0.195 0.000 2.367 10 G HA2 -0.180 3.783 3.960 0.005 0.000 0.181 10 G HA3 -0.180 3.783 3.960 0.005 0.000 0.181 10 G C 0.003 174.991 174.900 0.146 0.000 1.000 10 G CA -0.828 44.412 45.100 0.232 0.000 0.693 10 G HN 0.487 nan 8.290 nan 0.000 0.480 11 R N 2.154 122.621 120.500 -0.055 0.000 2.543 11 R HA 0.549 4.893 4.340 0.005 0.000 0.277 11 R C 1.237 177.548 176.300 0.019 0.000 1.074 11 R CA 0.719 56.781 56.100 -0.063 0.000 1.076 11 R CB 0.549 30.750 30.300 -0.165 0.000 0.993 11 R HN 0.427 nan 8.270 nan 0.000 0.459 12 T N -1.496 113.081 114.554 0.039 0.000 2.788 12 T HA 0.093 4.446 4.350 0.005 0.000 0.287 12 T C 0.569 175.281 174.700 0.021 0.000 1.007 12 T CA -0.796 61.326 62.100 0.037 0.000 1.005 12 T CB 0.739 69.631 68.868 0.040 0.000 1.012 12 T HN 0.402 nan 8.240 nan 0.000 0.530 13 D N 0.120 120.532 120.400 0.020 0.000 2.123 13 D HA -0.081 4.562 4.640 0.005 0.000 0.196 13 D C 1.916 178.226 176.300 0.015 0.000 0.992 13 D CA 1.327 55.336 54.000 0.015 0.000 0.833 13 D CB -0.250 40.559 40.800 0.015 0.000 0.954 13 D HN 0.798 nan 8.370 nan 0.000 0.455 14 E N 0.626 120.837 120.200 0.017 0.000 2.106 14 E HA -0.118 4.235 4.350 0.005 0.000 0.192 14 E C 1.953 178.563 176.600 0.016 0.000 0.984 14 E CA 0.910 57.319 56.400 0.016 0.000 0.806 14 E CB -0.039 29.670 29.700 0.015 0.000 0.750 14 E HN 0.303 nan 8.360 nan 0.000 0.458 15 Q N 0.027 119.837 119.800 0.016 0.000 2.096 15 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 15 Q C 2.064 178.072 176.000 0.013 0.000 0.982 15 Q CA 1.665 57.474 55.803 0.011 0.000 0.850 15 Q CB -0.103 28.639 28.738 0.006 0.000 0.901 15 Q HN 0.206 nan 8.270 nan 0.000 0.422 16 K N 0.319 120.729 120.400 0.016 0.000 2.097 16 K HA -0.102 4.221 4.320 0.005 0.000 0.205 16 K C 2.069 178.709 176.600 0.067 0.000 1.050 16 K CA 0.916 57.226 56.287 0.039 0.000 0.938 16 K CB -0.055 32.452 32.500 0.012 0.000 0.718 16 K HN 0.127 nan 8.250 nan 0.000 0.442 17 R N 0.512 121.036 120.500 0.039 0.000 2.092 17 R HA -0.051 4.293 4.340 0.005 0.000 0.231 17 R C 2.391 178.704 176.300 0.021 0.000 1.119 17 R CA 1.126 57.247 56.100 0.035 0.000 0.970 17 R CB -0.327 29.986 30.300 0.022 0.000 0.864 17 R HN 0.173 nan 8.270 nan 0.000 0.440 18 A N 1.399 124.227 122.820 0.014 0.000 1.898 18 A HA -0.145 4.178 4.320 0.005 0.000 0.216 18 A C 2.087 179.662 177.584 -0.014 0.000 1.181 18 A CA 0.960 52.996 52.037 -0.001 0.000 0.620 18 A CB -0.410 18.589 19.000 -0.001 0.000 0.819 18 A HN 0.212 nan 8.150 nan 0.000 0.442 19 L N 0.899 122.123 121.223 0.002 0.000 2.017 19 L HA -0.149 4.194 4.340 0.005 0.000 0.208 19 L C 2.795 179.605 176.870 -0.100 0.000 1.073 19 L CA 2.904 57.731 54.840 -0.020 0.000 0.745 19 L CB -0.748 41.344 42.059 0.055 0.000 0.894 19 L HN 0.510 nan 8.230 nan 0.000 0.432 20 S N -0.581 115.109 115.700 -0.018 0.000 2.383 20 S HA -0.117 4.356 4.470 0.005 0.000 0.227 20 S C 2.124 176.641 174.600 -0.138 0.000 1.026 20 S CA 0.865 58.992 58.200 -0.122 0.000 0.981 20 S CB -1.020 62.268 63.200 0.146 0.000 0.818 20 S HN 0.509 nan 8.310 nan 0.000 0.472 21 A N 1.948 124.728 122.820 -0.066 0.000 1.902 21 A HA 0.231 4.554 4.320 0.005 0.000 0.217 21 A C 2.404 179.938 177.584 -0.084 0.000 1.181 21 A CA 1.559 53.560 52.037 -0.059 0.000 0.623 21 A CB -1.757 17.224 19.000 -0.031 0.000 0.818 21 A HN 0.656 nan 8.150 nan 0.000 0.443 22 G N -0.206 108.538 108.800 -0.093 0.000 2.421 22 G HA2 -0.140 3.823 3.960 0.005 0.000 0.216 22 G HA3 -0.140 3.823 3.960 0.005 0.000 0.216 22 G C 1.567 176.386 174.900 -0.135 0.000 1.171 22 G CA 1.038 46.080 45.100 -0.096 0.000 0.775 22 G HN 0.422 nan 8.290 nan 0.000 0.543 23 L N -0.471 120.620 121.223 -0.220 0.000 2.056 23 L HA 0.015 4.358 4.340 0.005 0.000 0.207 23 L C 2.779 179.514 176.870 -0.225 0.000 1.078 23 L CA 0.222 54.897 54.840 -0.275 0.000 0.749 23 L CB -0.396 41.350 42.059 -0.521 0.000 0.901 23 L HN 0.119 nan 8.230 nan 0.000 0.433 24 L N -0.221 120.873 121.223 -0.216 0.000 2.083 24 L HA -0.184 4.160 4.340 0.005 0.000 0.209 24 L C 2.715 179.534 176.870 -0.086 0.000 1.083 24 L CA 1.563 56.323 54.840 -0.134 0.000 0.752 24 L CB -0.803 41.198 42.059 -0.098 0.000 0.899 24 L HN 0.182 nan 8.230 nan 0.000 0.433 25 R N -0.135 120.317 120.500 -0.080 0.000 2.082 25 R HA -0.179 4.164 4.340 0.005 0.000 0.234 25 R C 2.290 178.559 176.300 -0.053 0.000 1.136 25 R CA 2.411 58.478 56.100 -0.056 0.000 0.935 25 R CB -0.410 29.860 30.300 -0.050 0.000 0.842 25 R HN 0.345 nan 8.270 nan 0.000 0.430 26 V N -0.795 119.080 119.914 -0.065 0.000 2.407 26 V HA -0.167 3.956 4.120 0.005 0.000 0.248 26 V C 2.317 178.381 176.094 -0.050 0.000 1.055 26 V CA 1.409 63.677 62.300 -0.055 0.000 1.049 26 V CB -0.613 31.175 31.823 -0.059 0.000 0.662 26 V HN 0.227 nan 8.190 nan 0.000 0.455 27 I N 0.880 121.412 120.570 -0.062 0.000 2.286 27 I HA -0.148 4.025 4.170 0.005 0.000 0.245 27 I C 2.877 178.976 176.117 -0.031 0.000 1.104 27 I CA 2.053 63.325 61.300 -0.048 0.000 1.397 27 I CB -1.149 36.816 38.000 -0.059 0.000 1.072 27 I HN 0.510 nan 8.210 nan 0.000 0.417 28 S N 0.690 116.371 115.700 -0.032 0.000 2.359 28 S HA -0.225 4.248 4.470 0.005 0.000 0.224 28 S C 1.878 176.468 174.600 -0.016 0.000 1.035 28 S CA 1.638 59.826 58.200 -0.020 0.000 1.018 28 S CB -0.115 63.073 63.200 -0.020 0.000 0.876 28 S HN 0.446 nan 8.310 nan 0.000 0.448 29 E N 0.596 120.784 120.200 -0.021 0.000 2.058 29 E HA -0.152 4.201 4.350 0.005 0.000 0.194 29 E C 2.330 178.922 176.600 -0.014 0.000 0.997 29 E CA 1.287 57.677 56.400 -0.017 0.000 0.801 29 E CB -0.300 29.389 29.700 -0.019 0.000 0.746 29 E HN 0.638 nan 8.360 nan 0.000 0.450 30 A N 0.791 123.601 122.820 -0.016 0.000 1.970 30 A HA -0.100 4.223 4.320 0.005 0.000 0.216 30 A C 2.345 179.924 177.584 -0.008 0.000 1.170 30 A CA 1.689 53.718 52.037 -0.013 0.000 0.645 30 A CB -0.454 18.537 19.000 -0.015 0.000 0.816 30 A HN 0.374 nan 8.150 nan 0.000 0.447 31 T N -5.277 109.272 114.554 -0.007 0.000 3.037 31 T HA 0.402 4.756 4.350 0.005 0.000 0.252 31 T C 1.494 176.193 174.700 -0.001 0.000 1.073 31 T CA 1.176 63.275 62.100 -0.003 0.000 1.091 31 T CB 0.238 69.106 68.868 0.000 0.000 0.935 31 T HN 1.623 nan 8.240 nan 0.000 0.488 32 G N 1.187 109.985 108.800 -0.003 0.000 2.176 32 G HA2 -0.199 3.764 3.960 0.005 0.000 0.253 32 G HA3 -0.199 3.764 3.960 0.005 0.000 0.253 32 G C -0.165 174.736 174.900 0.001 0.000 0.979 32 G CA -0.021 45.078 45.100 -0.001 0.000 0.641 32 G HN 0.587 nan 8.290 nan 0.000 0.530 33 E N 1.638 121.840 120.200 0.003 0.000 2.301 33 E HA 0.351 4.704 4.350 0.005 0.000 0.275 33 E C -2.130 174.473 176.600 0.006 0.000 1.030 33 E CA -1.574 54.830 56.400 0.007 0.000 0.852 33 E CB 1.512 31.220 29.700 0.013 0.000 1.060 33 E HN 0.252 nan 8.360 nan 0.000 0.401 34 P HA 0.028 nan 4.420 nan 0.000 0.272 34 P C 0.508 177.815 177.300 0.012 0.000 1.223 34 P CA -0.049 63.056 63.100 0.009 0.000 0.784 34 P CB 0.631 32.338 31.700 0.011 0.000 0.923 35 R N 1.560 122.065 120.500 0.007 0.000 2.200 35 R HA -0.162 4.181 4.340 0.005 0.000 0.234 35 R C 0.823 177.138 176.300 0.025 0.000 1.127 35 R CA 1.498 57.602 56.100 0.007 0.000 0.989 35 R CB -0.733 29.565 30.300 -0.003 0.000 0.869 35 R HN 0.274 nan 8.270 nan 0.000 0.459 36 E N 1.047 121.264 120.200 0.029 0.000 2.338 36 E HA -0.076 4.277 4.350 0.005 0.000 0.197 36 E C 0.591 177.225 176.600 0.057 0.000 1.007 36 E CA 0.846 57.271 56.400 0.042 0.000 0.849 36 E CB -0.023 29.697 29.700 0.033 0.000 0.774 36 E HN 0.430 nan 8.360 nan 0.000 0.506 37 N N -0.136 118.595 118.700 0.051 0.000 2.268 37 N HA 0.141 4.884 4.740 0.005 0.000 0.204 37 N C -0.567 174.992 175.510 0.083 0.000 1.124 37 N CA 0.172 53.258 53.050 0.060 0.000 0.838 37 N CB 0.538 39.049 38.487 0.040 0.000 0.994 37 N HN 0.144 nan 8.380 nan 0.000 0.489 38 I N 1.138 121.761 120.570 0.089 0.000 2.428 38 I HA 0.204 4.377 4.170 0.005 0.000 0.279 38 I C -0.555 175.655 176.117 0.155 0.000 1.040 38 I CA -0.930 60.429 61.300 0.099 0.000 1.171 38 I CB 0.452 38.471 38.000 0.033 0.000 1.312 38 I HN -0.107 nan 8.210 nan 0.000 0.470 39 F N 7.705 127.697 119.950 0.070 0.000 2.443 39 F HA 0.468 4.996 4.527 0.001 0.000 0.353 39 F C -0.992 174.921 175.800 0.189 0.000 1.101 39 F CA -0.210 57.849 58.000 0.098 0.000 1.226 39 F CB 0.723 39.761 39.000 0.063 0.000 1.140 39 F HN 0.265 nan 8.300 nan 0.000 0.557 40 F N 7.025 126.385 119.950 -0.983 0.000 2.547 40 F HA 0.626 5.155 4.527 0.003 0.000 0.316 40 F C -1.946 173.301 175.800 -0.922 0.000 1.121 40 F CA -1.319 56.255 58.000 -0.709 0.000 0.911 40 F CB 1.383 40.182 39.000 -0.334 0.000 1.179 40 F HN 0.363 nan 8.300 nan 0.000 0.443 41 V N 7.826 127.179 119.914 -0.934 0.000 2.588 41 V HA 0.577 4.700 4.120 0.005 0.000 0.304 41 V C -0.874 174.740 176.094 -0.800 0.000 1.042 41 V CA -0.644 61.204 62.300 -0.753 0.000 0.877 41 V CB 1.858 33.545 31.823 -0.226 0.000 0.996 41 V HN 0.686 nan 8.190 nan 0.000 0.425 42 I N 7.105 127.240 120.570 -0.725 0.000 2.353 42 I HA 0.541 4.715 4.170 0.005 0.000 0.293 42 I C 0.176 176.149 176.117 -0.241 0.000 0.992 42 I CA -0.430 60.593 61.300 -0.462 0.000 1.268 42 I CB 1.290 39.053 38.000 -0.396 0.000 1.387 42 I HN 0.474 nan 8.210 nan 0.000 0.478 43 R N 5.798 126.208 120.500 -0.151 0.000 2.310 43 R HA 0.460 4.803 4.340 0.005 0.000 0.324 43 R C -0.896 175.340 176.300 -0.106 0.000 0.955 43 R CA -0.653 55.388 56.100 -0.099 0.000 0.830 43 R CB 1.698 31.967 30.300 -0.051 0.000 1.154 43 R HN 0.578 nan 8.270 nan 0.000 0.458 44 E N 0.767 120.836 120.200 -0.219 0.000 2.212 44 E HA 0.622 4.975 4.350 0.005 0.000 0.270 44 E C -0.196 176.074 176.600 -0.550 0.000 0.956 44 E CA -0.799 55.318 56.400 -0.472 0.000 0.825 44 E CB 2.206 31.394 29.700 -0.854 0.000 1.167 44 E HN 0.681 nan 8.360 nan 0.000 0.400 45 G N 0.343 108.905 108.800 -0.397 0.000 2.682 45 G HA2 0.348 4.312 3.960 0.005 0.000 0.290 45 G HA3 0.348 4.312 3.960 0.005 0.000 0.290 45 G C -0.823 174.236 174.900 0.265 0.000 1.425 45 G CA -0.670 44.410 45.100 -0.034 0.000 0.807 45 G HN 0.405 nan 8.290 nan 0.000 0.482 46 S N -0.934 115.019 115.700 0.422 0.000 2.580 46 S HA 0.357 4.830 4.470 0.005 0.000 0.266 46 S C 1.844 176.668 174.600 0.373 0.000 1.354 46 S CA 0.298 58.730 58.200 0.388 0.000 1.008 46 S CB 1.271 64.632 63.200 0.268 0.000 0.898 46 S HN 1.135 nan 8.310 nan 0.000 0.555 47 G N 0.685 109.654 108.800 0.282 0.000 2.440 47 G HA2 -0.201 3.763 3.960 0.005 0.000 0.218 47 G HA3 -0.201 3.763 3.960 0.005 0.000 0.218 47 G C 1.231 176.328 174.900 0.328 0.000 1.154 47 G CA 0.643 45.904 45.100 0.267 0.000 0.767 47 G HN 0.622 nan 8.290 nan 0.000 0.552 48 I N 1.242 121.972 120.570 0.267 0.000 2.567 48 I HA -0.068 4.105 4.170 0.005 0.000 0.257 48 I C 1.570 177.889 176.117 0.337 0.000 1.184 48 I CA 0.784 62.253 61.300 0.282 0.000 1.451 48 I CB -0.161 37.931 38.000 0.154 0.000 1.089 48 I HN -0.016 nan 8.210 nan 0.000 0.441 49 N N -0.141 118.703 118.700 0.239 0.000 2.521 49 N HA 0.016 4.759 4.740 0.005 0.000 0.188 49 N C -0.599 174.772 175.510 -0.232 0.000 1.146 49 N CA 0.526 53.587 53.050 0.019 0.000 0.893 49 N CB -0.119 38.324 38.487 -0.074 0.000 0.975 49 N HN 0.213 nan 8.380 nan 0.000 0.451 50 F N -0.214 119.747 119.950 0.018 0.000 2.467 50 F HA 0.405 4.935 4.527 0.004 0.000 0.336 50 F C -0.096 175.626 175.800 -0.130 0.000 1.123 50 F CA -0.990 56.984 58.000 -0.043 0.000 0.964 50 F CB 1.581 40.576 39.000 -0.009 0.000 1.136 50 F HN -0.389 nan 8.300 nan 0.000 0.447 51 V N 3.496 123.366 119.914 -0.073 0.000 2.378 51 V HA 0.465 4.588 4.120 0.005 0.000 0.288 51 V C -0.460 175.632 176.094 -0.004 0.000 1.016 51 V CA -0.594 61.609 62.300 -0.162 0.000 0.840 51 V CB 1.393 33.011 31.823 -0.343 0.000 0.994 51 V HN 0.604 nan 8.190 nan 0.000 0.431 52 E N 2.776 123.012 120.200 0.060 0.000 2.256 52 E HA 0.386 4.739 4.350 0.005 0.000 0.268 52 E C -0.082 176.646 176.600 0.215 0.000 0.877 52 E CA -0.669 55.813 56.400 0.138 0.000 0.757 52 E CB 1.285 31.087 29.700 0.169 0.000 1.183 52 E HN 0.807 nan 8.360 nan 0.000 0.418 53 H N 1.486 120.564 119.070 0.012 0.000 2.741 53 H HA -0.250 4.309 4.556 0.005 0.000 0.305 53 H C 0.869 176.205 175.328 0.012 0.000 1.169 53 H CA 0.913 56.969 56.048 0.013 0.000 1.144 53 H CB -0.858 28.914 29.762 0.017 0.000 1.397 53 H HN 0.967 nan 8.280 nan 0.000 0.409 54 G N 0.363 109.206 108.800 0.072 0.000 2.153 54 G HA2 -0.294 3.669 3.960 0.005 0.000 0.252 54 G HA3 -0.294 3.669 3.960 0.005 0.000 0.252 54 G C -0.071 174.866 174.900 0.062 0.000 0.994 54 G CA 0.862 45.989 45.100 0.045 0.000 0.698 54 G HN 0.620 nan 8.290 nan 0.000 0.521 55 E N -0.174 120.070 120.200 0.072 0.000 2.293 55 E HA 0.354 4.707 4.350 0.005 0.000 0.270 55 E C -0.444 176.203 176.600 0.079 0.000 0.879 55 E CA -0.988 55.472 56.400 0.100 0.000 0.756 55 E CB 1.314 31.076 29.700 0.103 0.000 1.208 55 E HN 0.441 nan 8.360 nan 0.000 0.428 56 H N 2.022 121.136 119.070 0.074 0.000 2.848 56 H HA 0.130 4.690 4.556 0.006 0.000 0.341 56 H C 0.100 175.485 175.328 0.095 0.000 1.060 56 H CA 0.336 56.438 56.048 0.090 0.000 1.444 56 H CB 0.774 30.579 29.762 0.073 0.000 1.446 56 H HN 0.212 nan 8.280 nan 0.000 0.583 57 L N 5.479 126.829 121.223 0.211 0.000 2.399 57 L HA 0.232 4.575 4.340 0.005 0.000 0.266 57 L C -1.708 175.251 176.870 0.148 0.000 1.114 57 L CA -1.874 53.058 54.840 0.153 0.000 0.804 57 L CB 0.876 43.015 42.059 0.133 0.000 1.146 57 L HN 0.437 nan 8.230 nan 0.000 0.451 58 P HA 0.094 nan 4.420 nan 0.000 0.276 58 P C -1.098 176.260 177.300 0.097 0.000 1.261 58 P CA -0.614 62.538 63.100 0.087 0.000 0.800 58 P CB 0.619 32.349 31.700 0.050 0.000 1.066 59 D N -0.163 120.294 120.400 0.095 0.000 2.449 59 D HA -0.078 4.566 4.640 0.005 0.000 0.236 59 D C -0.168 176.198 176.300 0.108 0.000 1.149 59 D CA 0.656 54.726 54.000 0.117 0.000 0.878 59 D CB 0.142 41.006 40.800 0.106 0.000 1.198 59 D HN 0.386 nan 8.370 nan 0.000 0.446 60 Y N 2.112 122.417 120.300 0.009 0.000 2.640 60 Y HA 0.196 4.750 4.550 0.007 0.000 0.355 60 Y C -0.510 175.393 175.900 0.005 0.000 1.088 60 Y CA -0.376 57.716 58.100 -0.012 0.000 1.443 60 Y CB 0.061 38.497 38.460 -0.040 0.000 1.224 60 Y HN -0.017 nan 8.280 nan 0.000 0.516 61 V N 9.468 129.235 119.914 -0.245 0.000 2.408 61 V HA 0.242 4.365 4.120 0.005 0.000 0.267 61 V C -1.564 174.241 176.094 -0.482 0.000 1.047 61 V CA -1.149 61.009 62.300 -0.237 0.000 0.937 61 V CB 0.151 31.891 31.823 -0.138 0.000 0.999 61 V HN 0.731 nan 8.190 nan 0.000 0.472 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 63.017 63.100 -0.139 0.000 0.000 62 P CB 0.000 31.654 31.700 -0.077 0.000 0.000