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 1p3m_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 nan 4.740 nan 0.000 0.000 25 N C 0.000 175.521 175.510 0.018 0.000 0.000 25 N CA 0.000 53.058 53.050 0.014 0.000 0.000 25 N CB 0.000 38.495 38.487 0.014 0.000 0.000 26 I N 3.088 123.670 120.570 0.019 0.000 2.361 26 I HA -0.117 4.053 4.170 0.000 0.000 0.251 26 I C 1.682 177.814 176.117 0.026 0.000 1.133 26 I CA 1.835 63.150 61.300 0.024 0.000 1.413 26 I CB -0.021 37.994 38.000 0.025 0.000 1.073 26 I HN 0.117 nan 8.210 nan 0.000 0.424 27 Q N -0.048 119.764 119.800 0.021 0.000 2.444 27 Q HA 0.139 4.479 4.340 0.000 0.000 0.206 27 Q C 2.054 178.063 176.000 0.014 0.000 0.948 27 Q CA 0.832 56.647 55.803 0.019 0.000 0.946 27 Q CB -0.367 28.378 28.738 0.012 0.000 1.027 27 Q HN 0.609 nan 8.270 nan 0.000 0.513 28 G N 0.788 109.598 108.800 0.016 0.000 2.484 28 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 28 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 28 G C 0.819 175.729 174.900 0.016 0.000 1.130 28 G CA -0.057 45.051 45.100 0.013 0.000 0.784 28 G HN 0.190 nan 8.290 nan 0.000 0.543 29 I N 3.295 123.879 120.570 0.024 0.000 2.311 29 I HA 0.139 4.309 4.170 0.000 0.000 0.297 29 I C 0.952 177.090 176.117 0.035 0.000 1.131 29 I CA -0.364 60.954 61.300 0.030 0.000 1.289 29 I CB -0.628 37.394 38.000 0.037 0.000 1.446 29 I HN -0.001 nan 8.210 nan 0.000 0.524 30 T N 2.181 116.750 114.554 0.024 0.000 2.904 30 T HA 0.181 4.531 4.350 0.000 0.000 0.290 30 T C 1.263 175.974 174.700 0.019 0.000 1.018 30 T CA -0.594 61.511 62.100 0.008 0.000 1.075 30 T CB 1.973 70.835 68.868 -0.010 0.000 0.986 30 T HN 0.664 nan 8.240 nan 0.000 0.523 31 K N 1.810 122.176 120.400 -0.058 0.000 2.032 31 K HA -0.152 4.168 4.320 0.000 0.000 0.218 31 K C -0.887 175.704 176.600 -0.016 0.000 1.054 31 K CA 2.048 58.231 56.287 -0.173 0.000 0.941 31 K CB -1.476 30.727 32.500 -0.495 0.000 0.720 31 K HN 0.462 nan 8.250 nan 0.000 0.449 32 P HA -0.191 nan 4.420 nan 0.000 0.216 32 P C 1.041 178.364 177.300 0.039 0.000 1.157 32 P CA 2.230 65.332 63.100 0.004 0.000 0.880 32 P CB -0.142 31.550 31.700 -0.013 0.000 0.791 33 A N -0.726 122.116 122.820 0.036 0.000 1.858 33 A HA -0.190 4.130 4.320 0.000 0.000 0.216 33 A C 2.247 179.867 177.584 0.060 0.000 1.190 33 A CA 1.654 53.715 52.037 0.040 0.000 0.617 33 A CB -1.647 17.372 19.000 0.032 0.000 0.827 33 A HN 0.103 nan 8.150 nan 0.000 0.443 34 I N -0.935 119.696 120.570 0.102 0.000 2.226 34 I HA -0.269 3.901 4.170 0.000 0.000 0.245 34 I C 2.717 178.903 176.117 0.114 0.000 1.100 34 I CA 1.760 63.130 61.300 0.117 0.000 1.374 34 I CB -0.373 37.754 38.000 0.210 0.000 1.057 34 I HN 0.407 nan 8.210 nan 0.000 0.413 35 R N 1.238 121.853 120.500 0.192 0.000 2.091 35 R HA -0.187 4.154 4.340 0.000 0.000 0.238 35 R C 2.481 178.822 176.300 0.068 0.000 1.136 35 R CA 1.499 57.692 56.100 0.155 0.000 0.959 35 R CB -0.151 30.253 30.300 0.173 0.000 0.856 35 R HN 0.259 nan 8.270 nan 0.000 0.437 36 R N 0.273 120.805 120.500 0.053 0.000 2.083 36 R HA -0.136 4.204 4.340 0.000 0.000 0.237 36 R C 2.440 178.749 176.300 0.015 0.000 1.137 36 R CA 1.867 57.984 56.100 0.028 0.000 0.951 36 R CB -0.485 29.829 30.300 0.023 0.000 0.851 36 R HN 0.273 nan 8.270 nan 0.000 0.434 37 L N 0.101 121.331 121.223 0.011 0.000 1.971 37 L HA -0.236 4.104 4.340 0.000 0.000 0.215 37 L C 2.730 179.591 176.870 -0.015 0.000 1.072 37 L CA 1.572 56.408 54.840 -0.008 0.000 0.758 37 L CB -0.791 41.258 42.059 -0.017 0.000 0.889 37 L HN 0.257 nan 8.230 nan 0.000 0.433 38 A N -0.107 122.703 122.820 -0.016 0.000 1.997 38 A HA -0.243 4.077 4.320 0.000 0.000 0.221 38 A C 2.374 179.948 177.584 -0.016 0.000 1.172 38 A CA 1.820 53.841 52.037 -0.028 0.000 0.645 38 A CB -0.576 18.401 19.000 -0.039 0.000 0.813 38 A HN 0.388 nan 8.150 nan 0.000 0.454 39 R N -1.249 119.249 120.500 -0.003 0.000 2.115 39 R HA -0.050 4.290 4.340 0.000 0.000 0.226 39 R C 2.365 178.662 176.300 -0.006 0.000 1.100 39 R CA 1.198 57.297 56.100 -0.001 0.000 0.980 39 R CB -0.298 30.007 30.300 0.007 0.000 0.875 39 R HN 0.624 nan 8.270 nan 0.000 0.445 40 R N 0.724 121.220 120.500 -0.007 0.000 2.189 40 R HA -0.062 4.278 4.340 0.000 0.000 0.223 40 R C 1.799 178.089 176.300 -0.016 0.000 1.092 40 R CA 1.319 57.413 56.100 -0.010 0.000 0.989 40 R CB -0.176 30.118 30.300 -0.010 0.000 0.876 40 R HN 0.226 nan 8.270 nan 0.000 0.457 41 G N -1.207 107.580 108.800 -0.021 0.000 2.985 41 G HA2 0.156 4.116 3.960 0.000 0.000 0.209 41 G HA3 0.156 4.116 3.960 0.000 0.000 0.209 41 G C 0.747 175.634 174.900 -0.021 0.000 1.165 41 G CA 0.245 45.330 45.100 -0.025 0.000 0.776 41 G HN 0.504 nan 8.290 nan 0.000 0.541 42 G N -0.900 107.890 108.800 -0.016 0.000 2.136 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 42 G C 0.223 175.114 174.900 -0.014 0.000 0.989 42 G CA 0.072 45.164 45.100 -0.013 0.000 0.682 42 G HN 0.671 nan 8.290 nan 0.000 0.522 43 V N 0.702 120.606 119.914 -0.017 0.000 2.508 43 V HA 0.312 4.432 4.120 0.000 0.000 0.281 43 V C 1.582 177.670 176.094 -0.010 0.000 1.041 43 V CA 1.078 63.367 62.300 -0.019 0.000 1.016 43 V CB 1.517 33.323 31.823 -0.029 0.000 0.984 43 V HN 0.457 nan 8.190 nan 0.000 0.478 44 K N 4.349 124.744 120.400 -0.009 0.000 2.141 44 K HA 0.191 4.511 4.320 0.000 0.000 0.202 44 K C 0.988 177.590 176.600 0.002 0.000 1.045 44 K CA 0.367 56.653 56.287 -0.002 0.000 0.971 44 K CB 0.349 32.848 32.500 -0.003 0.000 0.795 44 K HN 0.547 nan 8.250 nan 0.000 0.459 45 R N 1.063 121.562 120.500 -0.002 0.000 2.513 45 R HA 0.408 4.748 4.340 0.000 0.000 0.301 45 R C -1.331 174.966 176.300 -0.005 0.000 0.968 45 R CA -0.450 55.652 56.100 0.004 0.000 0.872 45 R CB 1.326 31.628 30.300 0.004 0.000 1.177 45 R HN 0.098 nan 8.270 nan 0.000 0.444 46 I N 2.206 122.780 120.570 0.006 0.000 2.378 46 I HA 0.182 4.352 4.170 0.000 0.000 0.291 46 I C 0.452 176.565 176.117 -0.006 0.000 0.992 46 I CA -0.519 60.767 61.300 -0.024 0.000 1.154 46 I CB 1.945 39.927 38.000 -0.031 0.000 1.315 46 I HN 0.507 nan 8.210 nan 0.000 0.448 47 S N 3.907 119.579 115.700 -0.048 0.000 2.572 47 S HA 0.188 4.658 4.470 0.000 0.000 0.279 47 S C 1.405 176.014 174.600 0.015 0.000 1.341 47 S CA 0.172 58.363 58.200 -0.015 0.000 1.043 47 S CB 1.288 64.469 63.200 -0.033 0.000 0.887 47 S HN 0.830 nan 8.310 nan 0.000 0.516 48 G N 3.057 111.915 108.800 0.097 0.000 2.418 48 G HA2 -0.095 3.865 3.960 0.000 0.000 0.217 48 G HA3 -0.095 3.865 3.960 0.000 0.000 0.217 48 G C 1.128 176.138 174.900 0.184 0.000 1.158 48 G CA 0.597 45.822 45.100 0.207 0.000 0.771 48 G HN 0.718 nan 8.290 nan 0.000 0.545 49 L N 0.912 122.174 121.223 0.066 0.000 2.622 49 L HA 0.094 4.434 4.340 0.000 0.000 0.233 49 L C 2.261 179.119 176.870 -0.020 0.000 1.156 49 L CA -0.291 54.572 54.840 0.039 0.000 0.866 49 L CB -0.134 41.934 42.059 0.016 0.000 0.980 49 L HN 0.142 nan 8.230 nan 0.000 0.448 50 I N -1.035 119.454 120.570 -0.134 0.000 2.406 50 I HA -0.229 3.942 4.170 0.000 0.000 0.249 50 I C 2.351 178.293 176.117 -0.293 0.000 1.122 50 I CA 1.468 62.609 61.300 -0.264 0.000 1.431 50 I CB -0.709 37.042 38.000 -0.416 0.000 1.087 50 I HN 0.235 nan 8.210 nan 0.000 0.424 51 Y N 1.416 121.714 120.300 -0.004 0.000 2.165 51 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 51 Y C 2.615 178.514 175.900 -0.002 0.000 1.155 51 Y CA 1.173 59.271 58.100 -0.004 0.000 1.164 51 Y CB -0.562 37.896 38.460 -0.003 0.000 0.978 51 Y HN 0.171 nan 8.280 nan 0.000 0.513 52 E N -0.115 120.155 120.200 0.117 0.000 2.158 52 E HA -0.157 4.193 4.350 0.000 0.000 0.191 52 E C 2.007 178.623 176.600 0.027 0.000 0.982 52 E CA 0.863 57.305 56.400 0.069 0.000 0.823 52 E CB -0.043 29.693 29.700 0.060 0.000 0.766 52 E HN 0.463 nan 8.360 nan 0.000 0.468 53 E N 0.451 120.651 120.200 -0.001 0.000 2.106 53 E HA -0.090 4.260 4.350 0.000 0.000 0.192 53 E C 1.833 178.421 176.600 -0.021 0.000 0.984 53 E CA 1.372 57.762 56.400 -0.017 0.000 0.806 53 E CB -0.073 29.604 29.700 -0.038 0.000 0.750 53 E HN 0.055 nan 8.360 nan 0.000 0.458 54 T N 0.388 114.921 114.554 -0.035 0.000 2.643 54 T HA -0.112 4.238 4.350 0.000 0.000 0.264 54 T C 1.780 176.480 174.700 -0.001 0.000 1.045 54 T CA 1.423 63.503 62.100 -0.033 0.000 1.155 54 T CB -0.243 68.595 68.868 -0.049 0.000 0.863 54 T HN 0.177 nan 8.240 nan 0.000 0.420 55 R N 0.566 121.079 120.500 0.022 0.000 2.119 55 R HA -0.131 4.210 4.340 0.000 0.000 0.246 55 R C 2.802 179.120 176.300 0.031 0.000 1.146 55 R CA 1.549 57.669 56.100 0.033 0.000 0.962 55 R CB -0.951 29.375 30.300 0.044 0.000 0.863 55 R HN 0.484 nan 8.270 nan 0.000 0.442 56 G N 0.505 109.320 108.800 0.025 0.000 2.440 56 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 56 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 56 G C 1.497 176.417 174.900 0.033 0.000 1.154 56 G CA 0.865 45.980 45.100 0.026 0.000 0.767 56 G HN 0.144 nan 8.290 nan 0.000 0.552 57 V N 0.961 120.890 119.914 0.025 0.000 2.237 57 V HA -0.151 3.969 4.120 0.000 0.000 0.245 57 V C 2.662 178.797 176.094 0.069 0.000 1.046 57 V CA 1.686 64.007 62.300 0.035 0.000 1.007 57 V CB -0.717 31.108 31.823 0.003 0.000 0.638 57 V HN 0.361 nan 8.190 nan 0.000 0.445 58 L N 0.527 121.778 121.223 0.046 0.000 2.089 58 L HA -0.261 4.079 4.340 0.000 0.000 0.213 58 L C 2.392 179.338 176.870 0.127 0.000 1.079 58 L CA 2.379 57.266 54.840 0.078 0.000 0.758 58 L CB -0.806 41.277 42.059 0.040 0.000 0.891 58 L HN 0.341 nan 8.230 nan 0.000 0.433 59 K N -1.175 119.275 120.400 0.083 0.000 2.025 59 K HA -0.111 4.209 4.320 0.000 0.000 0.207 59 K C 1.839 178.483 176.600 0.074 0.000 1.049 59 K CA 1.734 58.063 56.287 0.070 0.000 0.933 59 K CB -0.090 32.436 32.500 0.044 0.000 0.714 59 K HN 0.321 nan 8.250 nan 0.000 0.438 60 V N 1.301 121.263 119.914 0.079 0.000 2.594 60 V HA -0.202 3.918 4.120 0.000 0.000 0.253 60 V C 2.008 178.154 176.094 0.086 0.000 1.069 60 V CA 1.541 63.880 62.300 0.066 0.000 1.082 60 V CB -0.650 31.211 31.823 0.063 0.000 0.680 60 V HN 0.304 nan 8.190 nan 0.000 0.469 61 F N 0.615 120.562 119.950 -0.005 0.000 2.084 61 F HA -0.103 4.424 4.527 0.000 0.000 0.296 61 F C 2.069 177.865 175.800 -0.006 0.000 1.111 61 F CA 1.632 59.628 58.000 -0.006 0.000 1.224 61 F CB -0.261 38.734 39.000 -0.008 0.000 0.991 61 F HN -0.003 nan 8.300 nan 0.000 0.471 62 L N 0.060 121.327 121.223 0.073 0.000 2.012 62 L HA -0.226 4.114 4.340 0.000 0.000 0.210 62 L C 2.396 179.212 176.870 -0.090 0.000 1.073 62 L CA 1.815 56.636 54.840 -0.032 0.000 0.748 62 L CB -0.963 41.132 42.059 0.060 0.000 0.891 62 L HN 0.222 nan 8.230 nan 0.000 0.431 63 E N 0.149 120.322 120.200 -0.045 0.000 2.023 63 E HA -0.231 4.119 4.350 0.000 0.000 0.196 63 E C 2.012 178.559 176.600 -0.087 0.000 1.003 63 E CA 1.314 57.685 56.400 -0.048 0.000 0.809 63 E CB -0.188 29.499 29.700 -0.022 0.000 0.755 63 E HN 0.442 nan 8.360 nan 0.000 0.449 64 N N 0.360 118.992 118.700 -0.113 0.000 2.149 64 N HA -0.136 4.604 4.740 0.000 0.000 0.188 64 N C 1.911 177.310 175.510 -0.184 0.000 1.019 64 N CA 1.159 54.128 53.050 -0.136 0.000 0.857 64 N CB 0.007 38.416 38.487 -0.129 0.000 0.997 64 N HN 0.043 nan 8.380 nan 0.000 0.426 65 V N 1.033 120.776 119.914 -0.285 0.000 2.446 65 V HA -0.028 4.092 4.120 0.000 0.000 0.244 65 V C 2.316 178.326 176.094 -0.141 0.000 1.039 65 V CA 0.755 62.892 62.300 -0.271 0.000 1.045 65 V CB -0.261 31.278 31.823 -0.473 0.000 0.681 65 V HN 0.141 nan 8.190 nan 0.000 0.459 66 I N 0.280 120.778 120.570 -0.120 0.000 2.226 66 I HA -0.245 3.925 4.170 0.000 0.000 0.245 66 I C 2.806 178.895 176.117 -0.046 0.000 1.100 66 I CA 1.749 63.014 61.300 -0.060 0.000 1.374 66 I CB -0.455 37.519 38.000 -0.043 0.000 1.057 66 I HN 0.254 nan 8.210 nan 0.000 0.413 67 R N 1.081 121.544 120.500 -0.062 0.000 2.113 67 R HA -0.255 4.085 4.340 0.000 0.000 0.244 67 R C 1.793 178.047 176.300 -0.075 0.000 1.142 67 R CA 2.361 58.425 56.100 -0.060 0.000 0.953 67 R CB -0.295 29.965 30.300 -0.066 0.000 0.860 67 R HN 0.310 nan 8.270 nan 0.000 0.438 68 D N -0.309 120.040 120.400 -0.085 0.000 2.183 68 D HA -0.037 4.603 4.640 0.000 0.000 0.203 68 D C 1.651 177.908 176.300 -0.071 0.000 0.969 68 D CA 1.203 55.130 54.000 -0.123 0.000 0.842 68 D CB -0.016 40.730 40.800 -0.091 0.000 0.957 68 D HN 0.422 nan 8.370 nan 0.000 0.484 69 A N 0.479 123.325 122.820 0.043 0.000 1.855 69 A HA -0.107 4.213 4.320 0.000 0.000 0.215 69 A C 2.486 180.144 177.584 0.123 0.000 1.191 69 A CA 1.002 53.139 52.037 0.166 0.000 0.613 69 A CB -0.804 18.251 19.000 0.091 0.000 0.829 69 A HN 0.115 nan 8.150 nan 0.000 0.442 70 V N 0.168 120.108 119.914 0.042 0.000 2.453 70 V HA -0.257 3.863 4.120 0.000 0.000 0.252 70 V C 2.699 178.806 176.094 0.020 0.000 1.068 70 V CA 2.473 64.792 62.300 0.033 0.000 1.070 70 V CB -1.254 30.572 31.823 0.006 0.000 0.664 70 V HN 0.623 nan 8.190 nan 0.000 0.461 71 T N -1.306 113.219 114.554 -0.050 0.000 2.788 71 T HA -0.191 4.159 4.350 0.000 0.000 0.268 71 T C 1.686 176.353 174.700 -0.054 0.000 1.044 71 T CA 1.636 63.674 62.100 -0.103 0.000 1.139 71 T CB -0.341 68.385 68.868 -0.237 0.000 0.867 71 T HN 0.548 nan 8.240 nan 0.000 0.454 72 Y N 1.420 121.752 120.300 0.054 0.000 2.242 72 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 72 Y C 3.013 178.974 175.900 0.102 0.000 1.137 72 Y CA 0.944 59.096 58.100 0.086 0.000 1.181 72 Y CB -0.515 38.006 38.460 0.101 0.000 0.989 72 Y HN 0.177 nan 8.280 nan 0.000 0.527 73 T N -0.211 114.474 114.554 0.218 0.000 2.652 73 T HA -0.216 4.134 4.350 0.000 0.000 0.267 73 T C 1.566 176.328 174.700 0.105 0.000 1.039 73 T CA 1.740 63.923 62.100 0.140 0.000 1.153 73 T CB -0.290 68.633 68.868 0.090 0.000 0.863 73 T HN 0.409 nan 8.240 nan 0.000 0.428 74 E N -0.145 120.106 120.200 0.085 0.000 2.106 74 E HA -0.162 4.188 4.350 0.000 0.000 0.192 74 E C 2.123 178.765 176.600 0.070 0.000 0.984 74 E CA 0.931 57.366 56.400 0.058 0.000 0.806 74 E CB -0.178 29.545 29.700 0.039 0.000 0.750 74 E HN 0.581 nan 8.360 nan 0.000 0.458 75 H N 0.277 119.369 119.070 0.036 0.000 2.456 75 H HA 0.021 4.577 4.556 0.000 0.000 0.296 75 H C 1.495 176.853 175.328 0.049 0.000 1.079 75 H CA 1.415 57.484 56.048 0.036 0.000 1.322 75 H CB 0.104 29.894 29.762 0.047 0.000 1.388 75 H HN 0.108 nan 8.280 nan 0.000 0.538 76 A N 0.211 123.050 122.820 0.030 0.000 2.251 76 A HA 0.135 4.455 4.320 0.000 0.000 0.209 76 A C 0.590 178.157 177.584 -0.029 0.000 1.187 76 A CA 0.285 52.318 52.037 -0.007 0.000 0.823 76 A CB -0.223 18.829 19.000 0.088 0.000 0.846 76 A HN 0.517 nan 8.150 nan 0.000 0.486 77 K N -0.771 119.608 120.400 -0.036 0.000 3.096 77 K HA -0.182 4.139 4.320 0.000 0.000 0.266 77 K C -0.016 176.582 176.600 -0.002 0.000 1.043 77 K CA 0.846 57.117 56.287 -0.027 0.000 0.758 77 K CB -1.338 31.134 32.500 -0.046 0.000 1.260 77 K HN 0.624 nan 8.250 nan 0.000 0.481 78 R N 0.198 120.707 120.500 0.016 0.000 2.943 78 R HA 0.415 4.755 4.340 0.000 0.000 0.246 78 R C 0.579 176.892 176.300 0.023 0.000 1.201 78 R CA -0.844 55.269 56.100 0.022 0.000 1.056 78 R CB 0.908 31.230 30.300 0.037 0.000 1.243 78 R HN 0.053 nan 8.270 nan 0.000 0.498 79 K N -0.181 120.232 120.400 0.022 0.000 2.483 79 K HA 0.204 4.524 4.320 0.000 0.000 0.206 79 K C -1.054 175.559 176.600 0.022 0.000 1.086 79 K CA 0.235 56.534 56.287 0.019 0.000 1.052 79 K CB 1.162 33.671 32.500 0.014 0.000 0.904 79 K HN 0.442 nan 8.250 nan 0.000 0.557 80 T N 0.740 115.310 114.554 0.027 0.000 2.906 80 T HA 0.234 4.584 4.350 0.000 0.000 0.302 80 T C -0.520 174.202 174.700 0.037 0.000 1.002 80 T CA -0.557 61.559 62.100 0.028 0.000 0.988 80 T CB 1.975 70.858 68.868 0.025 0.000 0.972 80 T HN -0.228 nan 8.240 nan 0.000 0.447 81 V N 4.768 124.703 119.914 0.036 0.000 2.485 81 V HA 0.264 4.384 4.120 0.000 0.000 0.287 81 V C 1.267 177.382 176.094 0.035 0.000 1.022 81 V CA -0.161 62.165 62.300 0.044 0.000 1.067 81 V CB 0.156 32.000 31.823 0.035 0.000 0.967 81 V HN 1.060 nan 8.190 nan 0.000 0.479 82 T N 2.338 116.917 114.554 0.040 0.000 2.934 82 T HA 0.602 4.952 4.350 0.000 0.000 0.283 82 T C 1.280 175.983 174.700 0.005 0.000 1.005 82 T CA -0.137 61.978 62.100 0.026 0.000 1.041 82 T CB 1.826 70.711 68.868 0.028 0.000 1.042 82 T HN 0.713 nan 8.240 nan 0.000 0.505 83 A N 2.094 124.917 122.820 0.006 0.000 1.948 83 A HA -0.084 4.236 4.320 0.000 0.000 0.220 83 A C 2.316 179.862 177.584 -0.064 0.000 1.177 83 A CA 1.477 53.508 52.037 -0.011 0.000 0.636 83 A CB -0.896 18.153 19.000 0.082 0.000 0.815 83 A HN 0.796 nan 8.150 nan 0.000 0.449 84 M N -0.494 119.050 119.600 -0.093 0.000 2.229 84 M HA -0.119 4.361 4.480 0.000 0.000 0.264 84 M C 1.369 177.516 176.300 -0.255 0.000 1.063 84 M CA 1.413 56.553 55.300 -0.267 0.000 1.114 84 M CB -1.419 31.021 32.600 -0.266 0.000 1.387 84 M HN 0.355 nan 8.290 nan 0.000 0.420 85 D N -0.072 120.300 120.400 -0.047 0.000 2.117 85 D HA -0.114 4.526 4.640 0.000 0.000 0.197 85 D C 2.150 178.503 176.300 0.089 0.000 0.987 85 D CA 1.059 55.107 54.000 0.080 0.000 0.829 85 D CB -0.023 40.853 40.800 0.128 0.000 0.961 85 D HN 0.135 nan 8.370 nan 0.000 0.460 86 V N 0.051 119.970 119.914 0.008 0.000 2.379 86 V HA -0.175 3.945 4.120 0.000 0.000 0.245 86 V C 2.555 178.631 176.094 -0.030 0.000 1.044 86 V CA 0.857 63.150 62.300 -0.011 0.000 1.036 86 V CB -0.454 31.324 31.823 -0.076 0.000 0.664 86 V HN 0.066 nan 8.190 nan 0.000 0.453 87 V N -0.683 119.169 119.914 -0.103 0.000 2.252 87 V HA -0.359 3.761 4.120 0.000 0.000 0.249 87 V C 2.188 178.258 176.094 -0.040 0.000 1.056 87 V CA 2.457 64.690 62.300 -0.112 0.000 1.022 87 V CB -0.937 30.745 31.823 -0.234 0.000 0.641 87 V HN 0.530 nan 8.190 nan 0.000 0.445 88 Y N 0.173 120.421 120.300 -0.086 0.000 2.165 88 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 88 Y C 2.584 178.502 175.900 0.030 0.000 1.155 88 Y CA 0.948 58.950 58.100 -0.162 0.000 1.164 88 Y CB -0.382 37.720 38.460 -0.596 0.000 0.978 88 Y HN 0.264 nan 8.280 nan 0.000 0.513 89 A N 0.224 123.223 122.820 0.299 0.000 1.873 89 A HA -0.161 4.159 4.320 0.000 0.000 0.215 89 A C 2.162 179.819 177.584 0.121 0.000 1.186 89 A CA 1.361 53.566 52.037 0.280 0.000 0.616 89 A CB -1.068 18.046 19.000 0.191 0.000 0.823 89 A HN 0.448 nan 8.150 nan 0.000 0.442 90 L N -0.527 120.737 121.223 0.068 0.000 2.013 90 L HA -0.260 4.080 4.340 0.000 0.000 0.212 90 L C 2.631 179.542 176.870 0.069 0.000 1.073 90 L CA 2.124 56.987 54.840 0.038 0.000 0.753 90 L CB -0.405 41.674 42.059 0.033 0.000 0.890 90 L HN 0.497 nan 8.230 nan 0.000 0.432 91 K N 0.146 120.605 120.400 0.099 0.000 2.032 91 K HA -0.214 4.106 4.320 0.000 0.000 0.209 91 K C 2.310 178.965 176.600 0.091 0.000 1.048 91 K CA 1.437 57.786 56.287 0.104 0.000 0.927 91 K CB -0.097 32.487 32.500 0.139 0.000 0.712 91 K HN 0.079 nan 8.250 nan 0.000 0.441 92 R N -0.151 120.415 120.500 0.110 0.000 2.127 92 R HA -0.097 4.243 4.340 0.000 0.000 0.238 92 R C 2.080 178.409 176.300 0.048 0.000 1.134 92 R CA 1.343 57.494 56.100 0.085 0.000 0.975 92 R CB 0.031 30.399 30.300 0.113 0.000 0.865 92 R HN 0.332 nan 8.270 nan 0.000 0.447 93 Q N -1.062 118.761 119.800 0.039 0.000 2.435 93 Q HA 0.036 4.376 4.340 0.000 0.000 0.207 93 Q C 1.022 177.045 176.000 0.038 0.000 0.956 93 Q CA 1.015 56.828 55.803 0.016 0.000 0.917 93 Q CB 0.619 29.343 28.738 -0.024 0.000 0.997 93 Q HN 0.559 nan 8.270 nan 0.000 0.497 94 G N 1.712 110.540 108.800 0.048 0.000 2.149 94 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 94 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 94 G C 0.151 175.083 174.900 0.054 0.000 1.018 94 G CA 0.007 45.135 45.100 0.047 0.000 0.728 94 G HN 0.164 nan 8.290 nan 0.000 0.508 95 R N 0.512 121.052 120.500 0.066 0.000 2.748 95 R HA 0.232 4.573 4.340 0.000 0.000 0.395 95 R C 0.551 176.882 176.300 0.052 0.000 1.128 95 R CA -0.152 55.996 56.100 0.080 0.000 1.042 95 R CB -0.635 29.763 30.300 0.164 0.000 1.392 95 R HN 0.283 nan 8.270 nan 0.000 0.582 96 T N 2.311 116.884 114.554 0.033 0.000 2.658 96 T HA -0.112 4.238 4.350 0.000 0.000 0.252 96 T C 0.100 174.790 174.700 -0.018 0.000 1.021 96 T CA 0.794 62.910 62.100 0.027 0.000 1.169 96 T CB 0.040 68.912 68.868 0.007 0.000 1.015 96 T HN 0.119 nan 8.240 nan 0.000 0.489 97 L N 5.836 127.095 121.223 0.061 0.000 2.333 97 L HA 0.545 4.885 4.340 0.000 0.000 0.280 97 L C -1.361 175.684 176.870 0.291 0.000 1.004 97 L CA -0.773 54.125 54.840 0.098 0.000 0.820 97 L CB 1.017 43.127 42.059 0.084 0.000 1.247 97 L HN 0.441 nan 8.230 nan 0.000 0.416 98 Y N 3.774 124.148 120.300 0.124 0.000 2.361 98 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 98 Y C 1.208 177.193 175.900 0.141 0.000 1.101 98 Y CA -0.987 57.174 58.100 0.103 0.000 1.137 98 Y CB 1.850 40.343 38.460 0.054 0.000 1.207 98 Y HN 0.749 nan 8.280 nan 0.000 0.463 99 G N 1.423 110.352 108.800 0.216 0.000 2.205 99 G HA2 -0.214 3.746 3.960 0.000 0.000 0.180 99 G HA3 -0.214 3.746 3.960 0.000 0.000 0.180 99 G C -0.198 174.511 174.900 -0.320 0.000 1.004 99 G CA -0.284 44.777 45.100 -0.065 0.000 0.670 99 G HN 0.447 nan 8.290 nan 0.000 0.496 100 F N 0.821 120.771 119.950 0.002 0.000 2.856 100 F HA 0.573 5.100 4.527 0.000 0.000 0.333 100 F C 0.995 176.750 175.800 -0.075 0.000 1.200 100 F CA -0.096 57.887 58.000 -0.030 0.000 1.128 100 F CB 1.270 40.256 39.000 -0.023 0.000 1.172 100 F HN 0.990 nan 8.300 nan 0.000 0.511 101 G N -0.385 108.444 108.800 0.048 0.000 2.428 101 G HA2 0.474 4.434 3.960 0.000 0.000 0.681 101 G HA3 0.474 4.434 3.960 0.000 0.000 0.681 101 G C -0.616 174.278 174.900 -0.011 0.000 1.340 101 G CA -0.208 44.870 45.100 -0.036 0.000 0.915 101 G HN 0.887 nan 8.290 nan 0.000 0.645 102 G N 0.000 108.775 108.800 -0.041 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925