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 2yxq_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 0.000 174.756 174.700 0.093 0.000 1.109 2 T CA 0.000 62.145 62.100 0.074 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 D N 1.083 121.537 120.400 0.089 0.000 2.158 3 D HA -0.067 4.568 4.640 -0.009 0.000 0.197 3 D C 1.666 178.025 176.300 0.098 0.000 0.995 3 D CA 1.251 55.297 54.000 0.076 0.000 0.846 3 D CB -0.205 40.638 40.800 0.071 0.000 0.941 3 D HN 0.243 nan 8.370 nan 0.000 0.456 4 F N 2.047 121.994 119.950 -0.004 0.000 2.126 4 F HA -0.198 4.325 4.527 -0.007 0.000 0.299 4 F C 2.116 177.914 175.800 -0.004 0.000 1.096 4 F CA 1.189 59.186 58.000 -0.005 0.000 1.255 4 F CB -0.154 38.842 39.000 -0.006 0.000 0.997 4 F HN -0.089 nan 8.300 nan 0.000 0.479 5 N N -0.011 118.770 118.700 0.135 0.000 2.084 5 N HA -0.181 4.554 4.740 -0.009 0.000 0.190 5 N C 1.888 177.385 175.510 -0.021 0.000 1.030 5 N CA 1.218 54.299 53.050 0.052 0.000 0.849 5 N CB -0.532 37.996 38.487 0.069 0.000 1.012 5 N HN 0.349 nan 8.380 nan 0.000 0.423 6 Q N 1.512 121.306 119.800 -0.010 0.000 1.985 6 Q HA -0.114 4.221 4.340 -0.009 0.000 0.207 6 Q C 1.989 177.952 176.000 -0.062 0.000 0.996 6 Q CA 1.422 57.210 55.803 -0.024 0.000 0.851 6 Q CB -0.486 28.247 28.738 -0.007 0.000 0.921 6 Q HN 0.420 nan 8.270 nan 0.000 0.418 7 K N 0.220 120.559 120.400 -0.101 0.000 2.089 7 K HA -0.156 4.159 4.320 -0.009 0.000 0.210 7 K C 2.246 178.744 176.600 -0.169 0.000 1.048 7 K CA 1.403 57.604 56.287 -0.143 0.000 0.926 7 K CB -0.374 32.006 32.500 -0.199 0.000 0.714 7 K HN 0.216 nan 8.250 nan 0.000 0.448 8 I N 1.181 121.615 120.570 -0.226 0.000 2.208 8 I HA -0.293 3.872 4.170 -0.009 0.000 0.245 8 I C 2.085 178.149 176.117 -0.089 0.000 1.097 8 I CA 1.469 62.656 61.300 -0.188 0.000 1.363 8 I CB -0.326 37.563 38.000 -0.184 0.000 1.051 8 I HN 0.228 nan 8.210 nan 0.000 0.413 9 E N 0.469 120.633 120.200 -0.060 0.000 2.051 9 E HA -0.256 4.089 4.350 -0.009 0.000 0.192 9 E C 2.253 178.846 176.600 -0.012 0.000 0.991 9 E CA 1.170 57.555 56.400 -0.025 0.000 0.799 9 E CB -0.104 29.587 29.700 -0.014 0.000 0.748 9 E HN 0.516 nan 8.360 nan 0.000 0.449 10 Q N 0.420 120.209 119.800 -0.017 0.000 2.020 10 Q HA -0.130 4.205 4.340 -0.009 0.000 0.202 10 Q C 2.418 178.439 176.000 0.035 0.000 0.982 10 Q CA 1.071 56.880 55.803 0.011 0.000 0.838 10 Q CB -0.144 28.594 28.738 0.001 0.000 0.899 10 Q HN 0.290 nan 8.270 nan 0.000 0.423 11 L N 0.845 122.058 121.223 -0.016 0.000 2.013 11 L HA -0.275 4.059 4.340 -0.009 0.000 0.212 11 L C 2.350 179.249 176.870 0.048 0.000 1.073 11 L CA 1.534 56.367 54.840 -0.010 0.000 0.753 11 L CB -0.612 41.398 42.059 -0.082 0.000 0.890 11 L HN 0.249 nan 8.230 nan 0.000 0.432 12 K N 0.009 120.419 120.400 0.018 0.000 2.074 12 K HA -0.224 4.090 4.320 -0.009 0.000 0.209 12 K C 1.952 178.584 176.600 0.055 0.000 1.048 12 K CA 1.737 58.041 56.287 0.027 0.000 0.926 12 K CB -0.163 32.342 32.500 0.009 0.000 0.713 12 K HN 0.454 nan 8.250 nan 0.000 0.444 13 E N 0.227 120.464 120.200 0.062 0.000 2.017 13 E HA -0.202 4.142 4.350 -0.009 0.000 0.193 13 E C 1.933 178.589 176.600 0.094 0.000 0.997 13 E CA 1.208 57.645 56.400 0.063 0.000 0.804 13 E CB -0.292 29.441 29.700 0.056 0.000 0.757 13 E HN 0.206 nan 8.360 nan 0.000 0.448 14 F N 1.846 121.788 119.950 -0.014 0.000 2.120 14 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 14 F C 2.084 177.880 175.800 -0.006 0.000 1.095 14 F CA 1.372 59.366 58.000 -0.010 0.000 1.249 14 F CB -0.214 38.777 39.000 -0.016 0.000 0.995 14 F HN -0.061 nan 8.300 nan 0.000 0.480 15 I N 0.059 120.829 120.570 0.333 0.000 2.264 15 I HA -0.278 3.887 4.170 -0.009 0.000 0.248 15 I C 2.343 178.505 176.117 0.074 0.000 1.111 15 I CA 1.762 63.185 61.300 0.206 0.000 1.382 15 I CB -0.472 37.602 38.000 0.124 0.000 1.060 15 I HN 0.167 nan 8.210 nan 0.000 0.418 16 E N 1.088 121.314 120.200 0.045 0.000 2.150 16 E HA -0.247 4.098 4.350 -0.009 0.000 0.193 16 E C 1.888 178.473 176.600 -0.023 0.000 0.985 16 E CA 1.248 57.657 56.400 0.015 0.000 0.814 16 E CB 0.001 29.709 29.700 0.013 0.000 0.752 16 E HN 0.230 nan 8.360 nan 0.000 0.466 17 E N -0.731 119.415 120.200 -0.090 0.000 2.150 17 E HA -0.084 4.261 4.350 -0.009 0.000 0.193 17 E C 1.915 178.420 176.600 -0.159 0.000 0.985 17 E CA 1.027 57.325 56.400 -0.170 0.000 0.814 17 E CB -0.446 29.050 29.700 -0.340 0.000 0.752 17 E HN 0.385 nan 8.360 nan 0.000 0.466 18 C N 0.175 119.392 119.300 -0.139 0.000 2.446 18 C HA 0.046 4.501 4.460 -0.009 0.000 0.277 18 C C 2.496 177.519 174.990 0.055 0.000 1.275 18 C CA 0.086 59.080 59.018 -0.040 0.000 1.727 18 C CB -0.670 27.094 27.740 0.039 0.000 2.010 18 C HN 0.369 nan 8.230 nan 0.000 0.486 19 R N 1.091 121.626 120.500 0.058 0.000 2.103 19 R HA -0.129 4.206 4.340 -0.009 0.000 0.242 19 R C 2.289 178.659 176.300 0.117 0.000 1.142 19 R CA 1.613 57.782 56.100 0.116 0.000 0.960 19 R CB -0.429 29.917 30.300 0.076 0.000 0.858 19 R HN 0.430 nan 8.270 nan 0.000 0.439 20 R N -0.132 120.394 120.500 0.043 0.000 2.083 20 R HA -0.113 4.222 4.340 -0.009 0.000 0.237 20 R C 2.310 178.623 176.300 0.021 0.000 1.137 20 R CA 1.445 57.555 56.100 0.017 0.000 0.951 20 R CB -1.153 29.135 30.300 -0.020 0.000 0.851 20 R HN 0.124 nan 8.270 nan 0.000 0.434 21 V N -1.427 118.503 119.914 0.027 0.000 2.237 21 V HA -0.227 3.888 4.120 -0.009 0.000 0.245 21 V C 1.711 177.848 176.094 0.071 0.000 1.046 21 V CA 1.477 63.795 62.300 0.031 0.000 1.007 21 V CB -0.844 30.999 31.823 0.034 0.000 0.638 21 V HN 0.448 nan 8.190 nan 0.000 0.445 22 W N 0.205 121.489 121.300 -0.026 0.000 3.032 22 W HA 0.063 4.717 4.660 -0.011 0.000 0.254 22 W C 1.496 178.004 176.519 -0.018 0.000 1.307 22 W CA 0.971 58.306 57.345 -0.017 0.000 1.381 22 W CB -0.311 29.143 29.460 -0.011 0.000 1.117 22 W HN 0.204 nan 8.180 nan 0.000 0.700 23 L N -1.849 119.321 121.223 -0.089 0.000 2.600 23 L HA 0.030 4.365 4.340 -0.009 0.000 0.213 23 L C 1.633 178.402 176.870 -0.168 0.000 1.045 23 L CA 0.072 54.818 54.840 -0.158 0.000 0.863 23 L CB -0.414 41.617 42.059 -0.047 0.000 1.189 23 L HN -0.392 nan 8.230 nan 0.000 0.484 24 V N 2.039 121.886 119.914 -0.110 0.000 3.458 24 V HA -0.021 4.094 4.120 -0.009 0.000 0.318 24 V C 0.682 176.706 176.094 -0.117 0.000 1.182 24 V CA 0.454 62.697 62.300 -0.095 0.000 1.303 24 V CB -1.428 30.360 31.823 -0.059 0.000 1.073 24 V HN 0.153 nan 8.190 nan 0.000 0.418 25 L N 1.346 122.457 121.223 -0.188 0.000 2.326 25 L HA 0.396 4.731 4.340 -0.009 0.000 0.278 25 L C 0.482 177.255 176.870 -0.162 0.000 1.092 25 L CA -0.490 54.232 54.840 -0.197 0.000 0.810 25 L CB 1.136 42.995 42.059 -0.333 0.000 1.153 25 L HN 0.096 nan 8.230 nan 0.000 0.439 26 K N 4.469 124.801 120.400 -0.113 0.000 2.257 26 K HA 0.207 4.522 4.320 -0.009 0.000 0.270 26 K C -0.418 176.131 176.600 -0.085 0.000 1.098 26 K CA -0.317 55.918 56.287 -0.087 0.000 0.943 26 K CB 0.292 32.758 32.500 -0.056 0.000 1.316 26 K HN 0.276 nan 8.250 nan 0.000 0.447 27 K N 4.308 124.648 120.400 -0.099 0.000 2.440 27 K HA 0.086 4.401 4.320 -0.009 0.000 0.270 27 K C -2.160 174.401 176.600 -0.064 0.000 0.980 27 K CA -1.307 54.924 56.287 -0.094 0.000 0.953 27 K CB 0.024 32.465 32.500 -0.099 0.000 0.925 27 K HN 0.445 nan 8.250 nan 0.000 0.497 28 P HA 0.154 nan 4.420 nan 0.000 0.282 28 P C -1.093 176.201 177.300 -0.009 0.000 1.259 28 P CA -0.594 62.493 63.100 -0.021 0.000 0.826 28 P CB 1.060 32.763 31.700 0.005 0.000 1.064 29 T N 2.554 117.122 114.554 0.024 0.000 2.744 29 T HA 0.116 4.461 4.350 -0.009 0.000 0.291 29 T C 1.137 175.878 174.700 0.070 0.000 0.957 29 T CA -0.322 61.795 62.100 0.028 0.000 1.002 29 T CB 0.789 69.668 68.868 0.019 0.000 0.919 29 T HN 0.257 nan 8.240 nan 0.000 0.468 30 K N 2.606 123.051 120.400 0.075 0.000 2.091 30 K HA -0.260 4.055 4.320 -0.009 0.000 0.225 30 K C 1.739 178.408 176.600 0.114 0.000 1.028 30 K CA 2.119 58.479 56.287 0.122 0.000 0.965 30 K CB -0.391 32.155 32.500 0.076 0.000 0.786 30 K HN 0.621 nan 8.250 nan 0.000 0.459 31 D N -0.444 119.992 120.400 0.061 0.000 2.123 31 D HA -0.183 4.452 4.640 -0.009 0.000 0.196 31 D C 1.943 178.263 176.300 0.034 0.000 0.992 31 D CA 1.251 55.271 54.000 0.034 0.000 0.833 31 D CB -0.073 40.739 40.800 0.019 0.000 0.954 31 D HN 0.532 nan 8.370 nan 0.000 0.455 32 E N -0.272 119.961 120.200 0.054 0.000 2.072 32 E HA -0.214 4.131 4.350 -0.009 0.000 0.191 32 E C 2.178 178.833 176.600 0.092 0.000 0.985 32 E CA 0.609 57.042 56.400 0.056 0.000 0.801 32 E CB -0.143 29.589 29.700 0.054 0.000 0.750 32 E HN 0.233 nan 8.360 nan 0.000 0.452 33 Y N 1.422 121.717 120.300 -0.007 0.000 2.089 33 Y HA -0.194 4.351 4.550 -0.008 0.000 0.282 33 Y C 2.011 177.908 175.900 -0.005 0.000 1.139 33 Y CA 1.707 59.804 58.100 -0.006 0.000 1.123 33 Y CB -0.710 37.746 38.460 -0.006 0.000 0.980 33 Y HN 0.035 nan 8.280 nan 0.000 0.493 34 L N 0.119 121.214 121.223 -0.213 0.000 2.129 34 L HA -0.292 4.043 4.340 -0.009 0.000 0.212 34 L C 2.741 179.490 176.870 -0.201 0.000 1.087 34 L CA 1.213 55.869 54.840 -0.306 0.000 0.757 34 L CB -1.042 40.936 42.059 -0.134 0.000 0.896 34 L HN 0.401 nan 8.230 nan 0.000 0.434 35 A N 0.014 122.773 122.820 -0.102 0.000 1.834 35 A HA -0.207 4.107 4.320 -0.009 0.000 0.216 35 A C 2.265 179.803 177.584 -0.078 0.000 1.203 35 A CA 2.315 54.314 52.037 -0.064 0.000 0.621 35 A CB -1.112 17.874 19.000 -0.024 0.000 0.841 35 A HN 0.154 nan 8.150 nan 0.000 0.446 36 V N 0.102 119.981 119.914 -0.059 0.000 2.215 36 V HA -0.335 3.780 4.120 -0.009 0.000 0.249 36 V C 2.996 179.031 176.094 -0.098 0.000 1.054 36 V CA 2.634 64.907 62.300 -0.045 0.000 1.012 36 V CB -1.932 29.899 31.823 0.012 0.000 0.639 36 V HN 0.736 nan 8.190 nan 0.000 0.448 37 A N 0.025 122.718 122.820 -0.212 0.000 1.906 37 A HA -0.404 3.911 4.320 -0.009 0.000 0.222 37 A C 2.214 179.709 177.584 -0.148 0.000 1.282 37 A CA 3.028 54.917 52.037 -0.246 0.000 0.675 37 A CB -0.781 17.929 19.000 -0.484 0.000 0.838 37 A HN 0.644 nan 8.150 nan 0.000 0.469 38 K N -1.233 119.082 120.400 -0.142 0.000 1.969 38 K HA -0.150 4.165 4.320 -0.009 0.000 0.223 38 K C 1.990 178.554 176.600 -0.061 0.000 1.048 38 K CA 1.648 57.881 56.287 -0.090 0.000 0.983 38 K CB -0.982 31.472 32.500 -0.077 0.000 0.738 38 K HN 0.368 nan 8.250 nan 0.000 0.446 39 V N 1.874 121.758 119.914 -0.049 0.000 2.277 39 V HA -0.348 3.766 4.120 -0.009 0.000 0.253 39 V C 1.871 177.948 176.094 -0.028 0.000 1.067 39 V CA 2.754 65.035 62.300 -0.032 0.000 1.047 39 V CB -0.747 31.062 31.823 -0.023 0.000 0.649 39 V HN 0.541 nan 8.190 nan 0.000 0.447 40 T N 0.929 115.464 114.554 -0.032 0.000 2.544 40 T HA -0.263 4.082 4.350 -0.009 0.000 0.264 40 T C 2.033 176.718 174.700 -0.025 0.000 1.096 40 T CA 2.552 64.638 62.100 -0.023 0.000 1.181 40 T CB -1.054 67.800 68.868 -0.024 0.000 0.864 40 T HN 0.842 nan 8.240 nan 0.000 0.415 41 A N 1.887 124.686 122.820 -0.035 0.000 1.873 41 A HA -0.094 4.220 4.320 -0.009 0.000 0.218 41 A C 2.328 179.895 177.584 -0.029 0.000 1.193 41 A CA 1.447 53.464 52.037 -0.034 0.000 0.629 41 A CB -1.129 17.846 19.000 -0.043 0.000 0.826 41 A HN 0.390 nan 8.150 nan 0.000 0.447 42 L N -0.427 120.778 121.223 -0.030 0.000 2.064 42 L HA -0.251 4.084 4.340 -0.009 0.000 0.216 42 L C 2.488 179.348 176.870 -0.017 0.000 1.077 42 L CA 2.502 57.328 54.840 -0.024 0.000 0.766 42 L CB -1.798 40.247 42.059 -0.023 0.000 0.890 42 L HN 0.489 nan 8.230 nan 0.000 0.435 43 G N -0.453 108.338 108.800 -0.015 0.000 2.434 43 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.214 43 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.214 43 G C 1.633 176.527 174.900 -0.009 0.000 1.202 43 G CA 0.771 45.865 45.100 -0.010 0.000 0.788 43 G HN 0.439 nan 8.290 nan 0.000 0.539 44 I N 1.416 121.978 120.570 -0.013 0.000 2.300 44 I HA -0.233 3.932 4.170 -0.009 0.000 0.252 44 I C 2.935 179.041 176.117 -0.018 0.000 1.119 44 I CA 1.229 62.520 61.300 -0.014 0.000 1.384 44 I CB -0.371 37.619 38.000 -0.017 0.000 1.062 44 I HN 0.101 nan 8.210 nan 0.000 0.426 45 S N 1.057 116.744 115.700 -0.021 0.000 2.345 45 S HA -0.146 4.319 4.470 -0.009 0.000 0.220 45 S C 1.837 176.430 174.600 -0.013 0.000 1.031 45 S CA 1.190 59.374 58.200 -0.025 0.000 0.996 45 S CB -0.521 62.664 63.200 -0.026 0.000 0.882 45 S HN 0.339 nan 8.310 nan 0.000 0.445 46 L N 2.683 123.903 121.223 -0.005 0.000 1.941 46 L HA -0.146 4.189 4.340 -0.009 0.000 0.224 46 L C 2.040 178.917 176.870 0.012 0.000 1.081 46 L CA 1.798 56.642 54.840 0.006 0.000 0.784 46 L CB -1.231 40.831 42.059 0.005 0.000 0.894 46 L HN 0.310 nan 8.230 nan 0.000 0.436 47 L N -0.366 120.862 121.223 0.009 0.000 2.030 47 L HA -0.316 4.019 4.340 -0.009 0.000 0.222 47 L C 2.530 179.411 176.870 0.019 0.000 1.082 47 L CA 1.897 56.745 54.840 0.013 0.000 0.785 47 L CB -1.781 40.282 42.059 0.007 0.000 0.895 47 L HN 0.634 nan 8.230 nan 0.000 0.439 48 G N -0.117 108.686 108.800 0.004 0.000 2.459 48 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.217 48 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.217 48 G C 1.536 176.452 174.900 0.026 0.000 1.183 48 G CA 1.030 46.128 45.100 -0.003 0.000 0.776 48 G HN 0.297 nan 8.290 nan 0.000 0.552 49 I N 0.703 121.288 120.570 0.024 0.000 2.069 49 I HA -0.232 3.933 4.170 -0.009 0.000 0.237 49 I C 2.772 178.977 176.117 0.147 0.000 1.053 49 I CA 1.249 62.599 61.300 0.084 0.000 1.311 49 I CB -0.325 37.712 38.000 0.061 0.000 1.030 49 I HN 0.162 nan 8.210 nan 0.000 0.398 50 I N 0.728 121.352 120.570 0.091 0.000 2.181 50 I HA -0.318 3.847 4.170 -0.009 0.000 0.247 50 I C 2.572 178.752 176.117 0.104 0.000 1.081 50 I CA 1.850 63.200 61.300 0.084 0.000 1.340 50 I CB -1.059 36.973 38.000 0.053 0.000 1.036 50 I HN 0.370 nan 8.210 nan 0.000 0.417 51 G N -0.675 108.189 108.800 0.105 0.000 2.448 51 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.219 51 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.219 51 G C 1.515 176.534 174.900 0.199 0.000 1.127 51 G CA 0.504 45.674 45.100 0.116 0.000 0.766 51 G HN 0.343 nan 8.290 nan 0.000 0.552 52 Y N 1.213 121.546 120.300 0.055 0.000 2.153 52 Y HA 0.078 4.623 4.550 -0.008 0.000 0.289 52 Y C 2.630 178.577 175.900 0.078 0.000 1.119 52 Y CA 0.825 58.970 58.100 0.075 0.000 1.116 52 Y CB -0.364 38.120 38.460 0.040 0.000 1.004 52 Y HN 0.138 nan 8.280 nan 0.000 0.501 53 I N 0.016 120.653 120.570 0.111 0.000 2.300 53 I HA -0.374 3.791 4.170 -0.009 0.000 0.252 53 I C 2.184 178.285 176.117 -0.027 0.000 1.119 53 I CA 1.685 62.975 61.300 -0.017 0.000 1.384 53 I CB -0.416 37.610 38.000 0.042 0.000 1.062 53 I HN 0.303 nan 8.210 nan 0.000 0.426 54 I N -0.949 119.641 120.570 0.034 0.000 2.429 54 I HA -0.189 3.976 4.170 -0.009 0.000 0.247 54 I C 2.541 178.674 176.117 0.027 0.000 1.099 54 I CA 0.808 62.126 61.300 0.030 0.000 1.422 54 I CB -0.385 37.650 38.000 0.058 0.000 1.112 54 I HN 0.204 nan 8.210 nan 0.000 0.430 55 H N 0.955 120.022 119.070 -0.005 0.000 2.393 55 H HA -0.147 4.404 4.556 -0.008 0.000 0.300 55 H C 2.213 177.517 175.328 -0.040 0.000 1.043 55 H CA 2.488 58.536 56.048 0.001 0.000 1.205 55 H CB -0.413 29.378 29.762 0.048 0.000 1.411 55 H HN -0.101 nan 8.280 nan 0.000 0.560 56 V N 1.832 121.751 119.914 0.008 0.000 2.255 56 V HA -0.387 3.728 4.120 -0.009 0.000 0.258 56 V C -0.419 175.582 176.094 -0.155 0.000 1.069 56 V CA 3.037 65.265 62.300 -0.121 0.000 1.082 56 V CB -1.594 29.988 31.823 -0.400 0.000 0.707 56 V HN 0.634 nan 8.190 nan 0.000 0.466 57 P HA -0.202 nan 4.420 nan 0.000 0.214 57 P C 1.519 178.806 177.300 -0.022 0.000 1.163 57 P CA 2.589 65.657 63.100 -0.053 0.000 0.883 57 P CB -0.283 31.375 31.700 -0.069 0.000 0.788 58 A N -0.732 122.032 122.820 -0.094 0.000 2.194 58 A HA -0.133 4.181 4.320 -0.009 0.000 0.220 58 A C 2.076 179.576 177.584 -0.140 0.000 1.162 58 A CA 2.179 54.153 52.037 -0.104 0.000 0.674 58 A CB -1.621 17.310 19.000 -0.115 0.000 0.789 58 A HN 0.297 nan 8.150 nan 0.000 0.470 59 T N -2.639 111.808 114.554 -0.179 0.000 3.040 59 T HA 0.036 4.381 4.350 -0.009 0.000 0.252 59 T C 1.596 176.280 174.700 -0.026 0.000 1.064 59 T CA 0.750 62.762 62.100 -0.148 0.000 1.110 59 T CB -0.254 68.479 68.868 -0.225 0.000 0.921 59 T HN 0.564 nan 8.240 nan 0.000 0.480 60 Y N 1.923 122.157 120.300 -0.110 0.000 2.333 60 Y HA 0.032 4.577 4.550 -0.009 0.000 0.290 60 Y C 1.578 177.442 175.900 -0.060 0.000 1.144 60 Y CA 0.489 58.545 58.100 -0.072 0.000 1.228 60 Y CB -0.503 37.913 38.460 -0.072 0.000 0.985 60 Y HN 0.194 nan 8.280 nan 0.000 0.542 61 I N -0.021 120.462 120.570 -0.145 0.000 2.272 61 I HA -0.244 3.920 4.170 -0.009 0.000 0.235 61 I C 2.288 178.310 176.117 -0.158 0.000 1.071 61 I CA 1.079 62.259 61.300 -0.200 0.000 1.374 61 I CB -0.396 37.545 38.000 -0.099 0.000 1.121 61 I HN -0.081 nan 8.210 nan 0.000 0.420 62 K N 0.929 121.267 120.400 -0.104 0.000 2.189 62 K HA -0.218 4.097 4.320 -0.009 0.000 0.207 62 K C 1.957 178.509 176.600 -0.081 0.000 1.046 62 K CA 1.678 57.917 56.287 -0.080 0.000 0.928 62 K CB -0.577 31.885 32.500 -0.064 0.000 0.720 62 K HN 0.549 nan 8.250 nan 0.000 0.458 63 G N 1.093 109.835 108.800 -0.095 0.000 2.411 63 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.213 63 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.213 63 G C 1.293 176.124 174.900 -0.115 0.000 1.166 63 G CA -0.001 45.051 45.100 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