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 2yxr_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDFNQKIEQL KEFIEECRRV WLVLKKPTKD EYLAVAKVTA LGISLLGIIG DATA SEQUENCE YIIHVPATYI KGILK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.757 174.700 0.094 0.000 1.109 2 T CA 0.000 62.145 62.100 0.076 0.000 1.349 2 T CB 0.000 68.896 68.868 0.046 0.000 0.612 3 D N 1.015 121.470 120.400 0.092 0.000 2.190 3 D HA -0.053 4.582 4.640 -0.009 0.000 0.200 3 D C 1.639 178.002 176.300 0.105 0.000 0.992 3 D CA 1.175 55.223 54.000 0.081 0.000 0.854 3 D CB -0.174 40.672 40.800 0.075 0.000 0.936 3 D HN 0.225 nan 8.370 nan 0.000 0.462 4 F N 2.138 122.086 119.950 -0.003 0.000 2.095 4 F HA -0.189 4.334 4.527 -0.007 0.000 0.298 4 F C 2.133 177.932 175.800 -0.003 0.000 1.104 4 F CA 1.163 59.160 58.000 -0.005 0.000 1.232 4 F CB -0.240 38.757 39.000 -0.005 0.000 0.987 4 F HN -0.097 nan 8.300 nan 0.000 0.475 5 N N 0.129 118.911 118.700 0.137 0.000 2.043 5 N HA -0.209 4.526 4.740 -0.009 0.000 0.193 5 N C 1.882 177.380 175.510 -0.019 0.000 1.037 5 N CA 1.422 54.502 53.050 0.050 0.000 0.851 5 N CB -0.635 37.892 38.487 0.067 0.000 1.027 5 N HN 0.350 nan 8.380 nan 0.000 0.422 6 Q N 1.385 121.181 119.800 -0.006 0.000 2.014 6 Q HA -0.107 4.228 4.340 -0.009 0.000 0.207 6 Q C 1.977 177.943 176.000 -0.057 0.000 0.993 6 Q CA 1.421 57.212 55.803 -0.020 0.000 0.850 6 Q CB -0.436 28.300 28.738 -0.003 0.000 0.916 6 Q HN 0.457 nan 8.270 nan 0.000 0.417 7 K N 0.096 120.438 120.400 -0.096 0.000 2.113 7 K HA -0.128 4.187 4.320 -0.009 0.000 0.208 7 K C 2.244 178.743 176.600 -0.170 0.000 1.047 7 K CA 1.177 57.381 56.287 -0.139 0.000 0.928 7 K CB -0.269 32.116 32.500 -0.192 0.000 0.716 7 K HN 0.219 nan 8.250 nan 0.000 0.446 8 I N 1.201 121.640 120.570 -0.217 0.000 2.142 8 I HA -0.269 3.896 4.170 -0.009 0.000 0.240 8 I C 2.095 178.159 176.117 -0.088 0.000 1.078 8 I CA 1.433 62.622 61.300 -0.185 0.000 1.343 8 I CB -0.325 37.566 38.000 -0.183 0.000 1.046 8 I HN 0.187 nan 8.210 nan 0.000 0.405 9 E N 0.627 120.792 120.200 -0.059 0.000 2.058 9 E HA -0.291 4.054 4.350 -0.009 0.000 0.194 9 E C 2.238 178.831 176.600 -0.011 0.000 0.997 9 E CA 1.392 57.777 56.400 -0.024 0.000 0.801 9 E CB -0.161 29.531 29.700 -0.013 0.000 0.746 9 E HN 0.523 nan 8.360 nan 0.000 0.450 10 Q N 0.365 120.156 119.800 -0.015 0.000 2.050 10 Q HA -0.122 4.213 4.340 -0.009 0.000 0.202 10 Q C 2.385 178.408 176.000 0.039 0.000 0.980 10 Q CA 1.072 56.883 55.803 0.014 0.000 0.840 10 Q CB -0.148 28.593 28.738 0.005 0.000 0.898 10 Q HN 0.313 nan 8.270 nan 0.000 0.424 11 L N 0.730 121.948 121.223 -0.009 0.000 2.187 11 L HA -0.220 4.115 4.340 -0.009 0.000 0.213 11 L C 2.232 179.131 176.870 0.047 0.000 1.100 11 L CA 1.184 56.021 54.840 -0.005 0.000 0.765 11 L CB -0.440 41.568 42.059 -0.085 0.000 0.904 11 L HN 0.219 nan 8.230 nan 0.000 0.437 12 K N 0.165 120.579 120.400 0.022 0.000 2.026 12 K HA -0.170 4.145 4.320 -0.009 0.000 0.208 12 K C 1.966 178.599 176.600 0.055 0.000 1.048 12 K CA 1.392 57.696 56.287 0.028 0.000 0.929 12 K CB -0.077 32.428 32.500 0.009 0.000 0.713 12 K HN 0.409 nan 8.250 nan 0.000 0.439 13 E N 0.406 120.642 120.200 0.061 0.000 2.017 13 E HA -0.209 4.136 4.350 -0.009 0.000 0.193 13 E C 1.924 178.577 176.600 0.088 0.000 0.997 13 E CA 1.221 57.656 56.400 0.059 0.000 0.804 13 E CB -0.296 29.434 29.700 0.050 0.000 0.757 13 E HN 0.174 nan 8.360 nan 0.000 0.448 14 F N 1.931 121.872 119.950 -0.015 0.000 2.063 14 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 14 F C 2.152 177.947 175.800 -0.008 0.000 1.109 14 F CA 1.515 59.508 58.000 -0.011 0.000 1.212 14 F CB -0.347 38.643 39.000 -0.017 0.000 0.973 14 F HN -0.068 nan 8.300 nan 0.000 0.480 15 I N 0.087 120.883 120.570 0.378 0.000 2.248 15 I HA -0.323 3.842 4.170 -0.009 0.000 0.248 15 I C 2.385 178.552 176.117 0.084 0.000 1.107 15 I CA 1.856 63.293 61.300 0.228 0.000 1.373 15 I CB -0.524 37.551 38.000 0.125 0.000 1.055 15 I HN 0.240 nan 8.210 nan 0.000 0.418 16 E N 1.235 121.465 120.200 0.049 0.000 2.072 16 E HA -0.260 4.084 4.350 -0.009 0.000 0.191 16 E C 1.919 178.505 176.600 -0.023 0.000 0.985 16 E CA 1.429 57.838 56.400 0.015 0.000 0.801 16 E CB -0.075 29.632 29.700 0.011 0.000 0.750 16 E HN 0.242 nan 8.360 nan 0.000 0.452 17 E N -0.431 119.714 120.200 -0.092 0.000 2.118 17 E HA -0.149 4.196 4.350 -0.009 0.000 0.195 17 E C 2.045 178.559 176.600 -0.143 0.000 0.992 17 E CA 1.270 57.573 56.400 -0.162 0.000 0.804 17 E CB -0.582 28.923 29.700 -0.325 0.000 0.741 17 E HN 0.393 nan 8.360 nan 0.000 0.458 18 C N 0.108 119.328 119.300 -0.134 0.000 2.429 18 C HA -0.025 4.430 4.460 -0.009 0.000 0.277 18 C C 2.511 177.536 174.990 0.058 0.000 1.262 18 C CA 0.300 59.298 59.018 -0.033 0.000 1.733 18 C CB -0.764 27.004 27.740 0.047 0.000 2.010 18 C HN 0.401 nan 8.230 nan 0.000 0.483 19 R N 0.877 121.415 120.500 0.063 0.000 2.113 19 R HA -0.154 4.181 4.340 -0.009 0.000 0.244 19 R C 2.272 178.646 176.300 0.124 0.000 1.142 19 R CA 1.670 57.844 56.100 0.122 0.000 0.953 19 R CB -0.466 29.883 30.300 0.081 0.000 0.860 19 R HN 0.448 nan 8.270 nan 0.000 0.438 20 R N -0.075 120.454 120.500 0.048 0.000 2.096 20 R HA -0.119 4.216 4.340 -0.009 0.000 0.240 20 R C 2.328 178.644 176.300 0.027 0.000 1.139 20 R CA 1.365 57.477 56.100 0.021 0.000 0.952 20 R CB -1.176 29.114 30.300 -0.018 0.000 0.854 20 R HN 0.102 nan 8.270 nan 0.000 0.436 21 V N -1.215 118.720 119.914 0.035 0.000 2.255 21 V HA -0.245 3.870 4.120 -0.009 0.000 0.247 21 V C 1.754 177.900 176.094 0.088 0.000 1.051 21 V CA 1.622 63.948 62.300 0.044 0.000 1.018 21 V CB -0.715 31.136 31.823 0.047 0.000 0.641 21 V HN 0.472 nan 8.190 nan 0.000 0.445 22 W N 0.046 121.332 121.300 -0.023 0.000 2.874 22 W HA 0.050 4.703 4.660 -0.011 0.000 0.242 22 W C 1.629 178.138 176.519 -0.017 0.000 1.285 22 W CA 0.935 58.270 57.345 -0.016 0.000 1.379 22 W CB -0.193 29.261 29.460 -0.009 0.000 1.137 22 W HN 0.198 nan 8.180 nan 0.000 0.683 23 L N -1.396 119.792 121.223 -0.059 0.000 2.609 23 L HA 0.051 4.386 4.340 -0.009 0.000 0.230 23 L C 1.372 178.151 176.870 -0.152 0.000 1.064 23 L CA 0.080 54.836 54.840 -0.140 0.000 0.873 23 L CB -0.151 41.888 42.059 -0.034 0.000 1.139 23 L HN -0.367 nan 8.230 nan 0.000 0.490 24 V N 1.645 121.497 119.914 -0.104 0.000 3.350 24 V HA 0.096 4.211 4.120 -0.009 0.000 0.354 24 V C 0.631 176.659 176.094 -0.110 0.000 1.257 24 V CA 0.203 62.449 62.300 -0.090 0.000 1.323 24 V CB -0.997 30.794 31.823 -0.054 0.000 1.201 24 V HN 0.153 nan 8.190 nan 0.000 0.447 25 L N 1.123 122.239 121.223 -0.178 0.000 2.399 25 L HA 0.473 4.808 4.340 -0.009 0.000 0.266 25 L C 0.367 177.149 176.870 -0.148 0.000 1.114 25 L CA -0.521 54.210 54.840 -0.181 0.000 0.804 25 L CB 1.112 42.990 42.059 -0.302 0.000 1.146 25 L HN 0.091 nan 8.230 nan 0.000 0.451 26 K N 3.089 123.424 120.400 -0.109 0.000 2.334 26 K HA 0.247 4.562 4.320 -0.009 0.000 0.265 26 K C -0.809 175.740 176.600 -0.085 0.000 1.039 26 K CA -0.342 55.894 56.287 -0.084 0.000 0.920 26 K CB 0.647 33.115 32.500 -0.054 0.000 1.160 26 K HN 0.254 nan 8.250 nan 0.000 0.451 27 K N 5.656 126.000 120.400 -0.095 0.000 2.368 27 K HA 0.172 4.487 4.320 -0.009 0.000 0.282 27 K C -2.009 174.552 176.600 -0.066 0.000 1.035 27 K CA -1.612 54.618 56.287 -0.094 0.000 0.973 27 K CB 0.314 32.754 32.500 -0.100 0.000 0.957 27 K HN 0.581 nan 8.250 nan 0.000 0.474 28 P HA 0.014 nan 4.420 nan 0.000 0.271 28 P C -0.729 176.562 177.300 -0.014 0.000 1.218 28 P CA -0.237 62.848 63.100 -0.025 0.000 0.780 28 P CB 0.657 32.351 31.700 -0.010 0.000 0.901 29 T N 3.310 117.876 114.554 0.021 0.000 2.744 29 T HA 0.096 4.441 4.350 -0.009 0.000 0.291 29 T C 1.251 175.994 174.700 0.071 0.000 0.957 29 T CA -0.323 61.793 62.100 0.027 0.000 1.002 29 T CB 1.031 69.909 68.868 0.016 0.000 0.919 29 T HN 0.283 nan 8.240 nan 0.000 0.468 30 K N 2.549 122.994 120.400 0.076 0.000 2.097 30 K HA -0.245 4.070 4.320 -0.009 0.000 0.223 30 K C 1.755 178.421 176.600 0.110 0.000 1.049 30 K CA 2.033 58.394 56.287 0.124 0.000 0.956 30 K CB -0.344 32.203 32.500 0.079 0.000 0.746 30 K HN 0.609 nan 8.250 nan 0.000 0.461 31 D N -0.364 120.072 120.400 0.059 0.000 2.104 31 D HA -0.190 4.445 4.640 -0.009 0.000 0.194 31 D C 1.945 178.267 176.300 0.036 0.000 0.994 31 D CA 1.278 55.298 54.000 0.033 0.000 0.830 31 D CB -0.139 40.672 40.800 0.019 0.000 0.959 31 D HN 0.496 nan 8.370 nan 0.000 0.452 32 E N -0.239 119.994 120.200 0.055 0.000 2.038 32 E HA -0.248 4.097 4.350 -0.009 0.000 0.195 32 E C 2.232 178.891 176.600 0.099 0.000 1.000 32 E CA 0.932 57.368 56.400 0.060 0.000 0.803 32 E CB -0.218 29.517 29.700 0.058 0.000 0.750 32 E HN 0.243 nan 8.360 nan 0.000 0.448 33 Y N 1.349 121.644 120.300 -0.008 0.000 2.070 33 Y HA -0.223 4.323 4.550 -0.008 0.000 0.280 33 Y C 2.050 177.947 175.900 -0.005 0.000 1.148 33 Y CA 1.849 59.945 58.100 -0.006 0.000 1.125 33 Y CB -0.737 37.719 38.460 -0.006 0.000 0.975 33 Y HN 0.059 nan 8.280 nan 0.000 0.492 34 L N 0.005 121.110 121.223 -0.196 0.000 2.129 34 L HA -0.282 4.053 4.340 -0.009 0.000 0.212 34 L C 2.747 179.508 176.870 -0.181 0.000 1.087 34 L CA 1.135 55.803 54.840 -0.286 0.000 0.757 34 L CB -1.048 40.932 42.059 -0.132 0.000 0.896 34 L HN 0.387 nan 8.230 nan 0.000 0.434 35 A N 0.044 122.810 122.820 -0.089 0.000 1.841 35 A HA -0.182 4.133 4.320 -0.009 0.000 0.216 35 A C 2.297 179.843 177.584 -0.064 0.000 1.199 35 A CA 2.162 54.167 52.037 -0.054 0.000 0.621 35 A CB -1.007 17.983 19.000 -0.017 0.000 0.835 35 A HN 0.155 nan 8.150 nan 0.000 0.445 36 V N 0.121 120.007 119.914 -0.046 0.000 2.219 36 V HA -0.298 3.816 4.120 -0.009 0.000 0.248 36 V C 3.041 179.088 176.094 -0.079 0.000 1.053 36 V CA 2.330 64.612 62.300 -0.032 0.000 1.009 36 V CB -1.806 30.032 31.823 0.024 0.000 0.636 36 V HN 0.680 nan 8.190 nan 0.000 0.445 37 A N -0.045 122.671 122.820 -0.174 0.000 1.909 37 A HA -0.381 3.934 4.320 -0.009 0.000 0.221 37 A C 2.243 179.745 177.584 -0.138 0.000 1.223 37 A CA 2.852 54.759 52.037 -0.216 0.000 0.658 37 A CB -0.690 18.037 19.000 -0.454 0.000 0.831 37 A HN 0.623 nan 8.150 nan 0.000 0.462 38 K N -1.168 119.153 120.400 -0.132 0.000 1.969 38 K HA -0.135 4.180 4.320 -0.009 0.000 0.223 38 K C 1.983 178.548 176.600 -0.058 0.000 1.048 38 K CA 1.557 57.792 56.287 -0.087 0.000 0.983 38 K CB -0.941 31.515 32.500 -0.074 0.000 0.738 38 K HN 0.325 nan 8.250 nan 0.000 0.446 39 V N 1.786 121.673 119.914 -0.046 0.000 2.313 39 V HA -0.329 3.785 4.120 -0.009 0.000 0.253 39 V C 1.890 177.968 176.094 -0.027 0.000 1.070 39 V CA 2.632 64.914 62.300 -0.030 0.000 1.057 39 V CB -0.614 31.196 31.823 -0.021 0.000 0.653 39 V HN 0.495 nan 8.190 nan 0.000 0.450 40 T N 0.693 115.229 114.554 -0.030 0.000 2.622 40 T HA -0.165 4.180 4.350 -0.009 0.000 0.266 40 T C 2.050 176.734 174.700 -0.026 0.000 1.047 40 T CA 2.074 64.161 62.100 -0.022 0.000 1.159 40 T CB -0.814 68.042 68.868 -0.021 0.000 0.863 40 T HN 0.771 nan 8.240 nan 0.000 0.422 41 A N 1.665 124.462 122.820 -0.037 0.000 1.908 41 A HA -0.059 4.256 4.320 -0.009 0.000 0.218 41 A C 2.315 179.879 177.584 -0.032 0.000 1.181 41 A CA 1.152 53.167 52.037 -0.037 0.000 0.627 41 A CB -0.922 18.049 19.000 -0.047 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.445 42 L N -0.447 120.757 121.223 -0.032 0.000 2.013 42 L HA -0.190 4.145 4.340 -0.009 0.000 0.212 42 L C 2.609 179.467 176.870 -0.019 0.000 1.073 42 L CA 2.388 57.212 54.840 -0.026 0.000 0.753 42 L CB -1.818 40.227 42.059 -0.024 0.000 0.890 42 L HN 0.459 nan 8.230 nan 0.000 0.432 43 G N -0.147 108.644 108.800 -0.016 0.000 2.453 43 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.215 43 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.215 43 G C 1.663 176.557 174.900 -0.011 0.000 1.201 43 G CA 0.899 45.993 45.100 -0.010 0.000 0.784 43 G HN 0.410 nan 8.290 nan 0.000 0.545 44 I N 1.181 121.743 120.570 -0.014 0.000 2.236 44 I HA -0.252 3.913 4.170 -0.009 0.000 0.249 44 I C 3.010 179.115 176.117 -0.020 0.000 1.102 44 I CA 1.324 62.615 61.300 -0.015 0.000 1.365 44 I CB -0.310 37.679 38.000 -0.018 0.000 1.051 44 I HN 0.115 nan 8.210 nan 0.000 0.420 45 S N 0.788 116.473 115.700 -0.025 0.000 2.345 45 S HA -0.160 4.305 4.470 -0.009 0.000 0.220 45 S C 1.845 176.433 174.600 -0.021 0.000 1.031 45 S CA 1.284 59.464 58.200 -0.033 0.000 0.996 45 S CB -0.477 62.703 63.200 -0.035 0.000 0.882 45 S HN 0.329 nan 8.310 nan 0.000 0.445 46 L N 2.465 123.681 121.223 -0.011 0.000 1.944 46 L HA -0.126 4.209 4.340 -0.009 0.000 0.218 46 L C 2.048 178.923 176.870 0.008 0.000 1.075 46 L CA 1.803 56.643 54.840 0.000 0.000 0.767 46 L CB -1.201 40.859 42.059 0.001 0.000 0.890 46 L HN 0.310 nan 8.230 nan 0.000 0.434 47 L N -0.415 120.812 121.223 0.006 0.000 1.997 47 L HA -0.242 4.092 4.340 -0.009 0.000 0.216 47 L C 2.560 179.441 176.870 0.019 0.000 1.074 47 L CA 1.689 56.537 54.840 0.013 0.000 0.763 47 L CB -1.636 40.427 42.059 0.007 0.000 0.890 47 L HN 0.578 nan 8.230 nan 0.000 0.434 48 G N 0.221 109.024 108.800 0.005 0.000 2.491 48 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.218 48 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.218 48 G C 1.548 176.468 174.900 0.034 0.000 1.180 48 G CA 1.102 46.203 45.100 0.002 0.000 0.774 48 G HN 0.296 nan 8.290 nan 0.000 0.562 49 I N 0.709 121.290 120.570 0.018 0.000 2.091 49 I HA -0.248 3.917 4.170 -0.009 0.000 0.239 49 I C 2.771 178.974 176.117 0.143 0.000 1.061 49 I CA 1.192 62.533 61.300 0.068 0.000 1.317 49 I CB -0.270 37.752 38.000 0.036 0.000 1.031 49 I HN 0.182 nan 8.210 nan 0.000 0.401 50 I N 0.543 121.167 120.570 0.089 0.000 2.151 50 I HA -0.288 3.877 4.170 -0.009 0.000 0.243 50 I C 2.591 178.771 176.117 0.105 0.000 1.080 50 I CA 1.865 63.215 61.300 0.083 0.000 1.339 50 I CB -1.055 36.977 38.000 0.053 0.000 1.039 50 I HN 0.340 nan 8.210 nan 0.000 0.409 51 G N -0.777 108.086 108.800 0.105 0.000 2.470 51 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.220 51 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.220 51 G C 1.512 176.525 174.900 0.188 0.000 1.121 51 G CA 0.452 45.621 45.100 0.114 0.000 0.766 51 G HN 0.347 nan 8.290 nan 0.000 0.553 52 Y N 1.107 121.438 120.300 0.052 0.000 2.201 52 Y HA 0.119 4.664 4.550 -0.009 0.000 0.292 52 Y C 2.596 178.540 175.900 0.073 0.000 1.119 52 Y CA 0.755 58.897 58.100 0.070 0.000 1.127 52 Y CB -0.200 38.283 38.460 0.037 0.000 1.019 52 Y HN 0.139 nan 8.280 nan 0.000 0.514 53 I N -0.020 120.632 120.570 0.137 0.000 2.399 53 I HA -0.346 3.819 4.170 -0.009 0.000 0.254 53 I C 2.059 178.169 176.117 -0.012 0.000 1.146 53 I CA 1.519 62.832 61.300 0.021 0.000 1.412 53 I CB -0.405 37.635 38.000 0.066 0.000 1.076 53 I HN 0.295 nan 8.210 nan 0.000 0.432 54 I N -0.681 119.910 120.570 0.034 0.000 2.364 54 I HA -0.190 3.975 4.170 -0.009 0.000 0.241 54 I C 2.589 178.718 176.117 0.020 0.000 1.082 54 I CA 0.849 62.167 61.300 0.030 0.000 1.401 54 I CB -0.489 37.546 38.000 0.058 0.000 1.126 54 I HN 0.175 nan 8.210 nan 0.000 0.429 55 H N 1.184 120.238 119.070 -0.027 0.000 2.419 55 H HA -0.180 4.370 4.556 -0.008 0.000 0.297 55 H C 2.197 177.477 175.328 -0.079 0.000 1.044 55 H CA 2.689 58.719 56.048 -0.031 0.000 1.178 55 H CB -0.481 29.284 29.762 0.006 0.000 1.407 55 H HN -0.071 nan 8.280 nan 0.000 0.574 56 V N 1.771 121.618 119.914 -0.112 0.000 2.255 56 V HA -0.389 3.725 4.120 -0.009 0.000 0.258 56 V C -0.368 175.609 176.094 -0.195 0.000 1.069 56 V CA 3.049 65.210 62.300 -0.231 0.000 1.082 56 V CB -1.769 29.740 31.823 -0.523 0.000 0.707 56 V HN 0.627 nan 8.190 nan 0.000 0.466 57 P HA -0.197 nan 4.420 nan 0.000 0.214 57 P C 1.585 178.875 177.300 -0.016 0.000 1.163 57 P CA 2.564 65.629 63.100 -0.059 0.000 0.883 57 P CB -0.249 31.412 31.700 -0.066 0.000 0.788 58 A N -0.482 122.287 122.820 -0.084 0.000 2.084 58 A HA -0.152 4.162 4.320 -0.009 0.000 0.221 58 A C 2.219 179.727 177.584 -0.127 0.000 1.161 58 A CA 2.346 54.329 52.037 -0.091 0.000 0.653 58 A CB -1.782 17.159 19.000 -0.100 0.000 0.802 58 A HN 0.275 nan 8.150 nan 0.000 0.457 59 T N -2.217 112.224 114.554 -0.189 0.000 3.009 59 T HA -0.033 4.312 4.350 -0.009 0.000 0.258 59 T C 1.702 176.380 174.700 -0.038 0.000 1.063 59 T CA 1.070 63.070 62.100 -0.168 0.000 1.139 59 T CB -0.326 68.387 68.868 -0.258 0.000 0.890 59 T HN 0.584 nan 8.240 nan 0.000 0.471 60 Y N 1.898 122.123 120.300 -0.125 0.000 2.333 60 Y HA -0.041 4.503 4.550 -0.009 0.000 0.290 60 Y C 1.666 177.525 175.900 -0.067 0.000 1.144 60 Y CA 0.555 58.605 58.100 -0.083 0.000 1.228 60 Y CB -0.544 37.867 38.460 -0.081 0.000 0.985 60 Y HN 0.207 nan 8.280 nan 0.000 0.542 61 I N -0.055 120.435 120.570 -0.134 0.000 2.188 61 I HA -0.252 3.913 4.170 -0.009 0.000 0.237 61 I C 2.295 178.318 176.117 -0.157 0.000 1.073 61 I CA 1.205 62.390 61.300 -0.192 0.000 1.359 61 I CB -0.424 37.521 38.000 -0.092 0.000 1.083 61 I HN -0.054 nan 8.210 nan 0.000 0.412 62 K N 1.012 121.350 120.400 -0.105 0.000 2.173 62 K HA -0.192 4.123 4.320 -0.009 0.000 0.207 62 K C 2.030 178.579 176.600 -0.085 0.000 1.046 62 K CA 1.676 57.913 56.287 -0.082 0.000 0.929 62 K CB -0.561 31.899 32.500 -0.066 0.000 0.720 62 K HN 0.521 nan 8.250 nan 0.000 0.453 63 G N 1.054 109.795 108.800 -0.099 0.000 2.408 63 G HA2 -0.169 3.785 3.960 -0.009 0.000 0.215 63 G HA3 -0.169 3.785 3.960 -0.009 0.000 0.215 63 G C 1.302 176.128 174.900 -0.123 0.000 1.156 63 G CA 0.064 45.112 45.100 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