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 2fj7_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.302 176.300 0.003 0.000 2.045 24 D CA 0.000 54.000 54.000 0.000 0.000 0.868 24 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 25 N N -1.346 117.355 118.700 0.003 0.000 2.976 25 N HA -0.161 4.579 4.740 0.000 0.000 0.206 25 N C 0.196 175.711 175.510 0.008 0.000 0.910 25 N CA 1.116 54.169 53.050 0.005 0.000 1.030 25 N CB -0.583 37.908 38.487 0.006 0.000 1.019 25 N HN 0.450 nan 8.380 nan 0.000 0.577 26 I N 0.445 121.020 120.570 0.009 0.000 4.338 26 I HA 0.174 4.344 4.170 0.000 0.000 0.315 26 I C 1.544 177.667 176.117 0.011 0.000 1.262 26 I CA 1.016 62.324 61.300 0.013 0.000 1.298 26 I CB 0.048 38.058 38.000 0.016 0.000 1.257 26 I HN -0.050 nan 8.210 nan 0.000 0.444 27 Q N 0.771 120.573 119.800 0.004 0.000 2.432 27 Q HA 0.193 4.533 4.340 0.000 0.000 0.205 27 Q C 1.978 177.972 176.000 -0.009 0.000 0.945 27 Q CA 0.907 56.708 55.803 -0.004 0.000 0.924 27 Q CB -0.280 28.452 28.738 -0.009 0.000 1.016 27 Q HN 0.622 nan 8.270 nan 0.000 0.503 28 G N 1.100 109.897 108.800 -0.004 0.000 2.479 28 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 28 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 28 G C 0.651 175.547 174.900 -0.006 0.000 1.115 28 G CA 0.156 45.252 45.100 -0.006 0.000 0.757 28 G HN 0.226 nan 8.290 nan 0.000 0.560 29 I N 2.953 123.522 120.570 -0.002 0.000 2.349 29 I HA 0.126 4.296 4.170 0.000 0.000 0.302 29 I C 1.159 177.270 176.117 -0.009 0.000 1.180 29 I CA -0.607 60.695 61.300 0.002 0.000 1.405 29 I CB -0.274 37.735 38.000 0.015 0.000 1.474 29 I HN 0.009 nan 8.210 nan 0.000 0.632 30 T N 1.994 116.536 114.554 -0.020 0.000 2.933 30 T HA -0.011 4.339 4.350 0.000 0.000 0.306 30 T C 1.326 175.984 174.700 -0.068 0.000 1.045 30 T CA -0.373 61.699 62.100 -0.047 0.000 1.143 30 T CB 0.896 69.742 68.868 -0.037 0.000 1.003 30 T HN 0.647 nan 8.240 nan 0.000 0.540 31 K N 3.203 123.503 120.400 -0.167 0.000 1.991 31 K HA -0.085 4.235 4.320 0.000 0.000 0.212 31 K C -0.598 175.896 176.600 -0.177 0.000 1.049 31 K CA 1.435 57.506 56.287 -0.360 0.000 0.932 31 K CB -1.174 30.938 32.500 -0.648 0.000 0.717 31 K HN 0.567 nan 8.250 nan 0.000 0.441 32 P HA -0.069 nan 4.420 nan 0.000 0.230 32 P C 0.619 177.933 177.300 0.022 0.000 1.158 32 P CA 1.206 64.296 63.100 -0.018 0.000 0.769 32 P CB 0.146 31.828 31.700 -0.030 0.000 0.807 33 A N 0.119 122.946 122.820 0.013 0.000 1.911 33 A HA 0.028 4.348 4.320 0.000 0.000 0.212 33 A C 2.253 179.866 177.584 0.049 0.000 1.189 33 A CA 0.374 52.425 52.037 0.023 0.000 0.639 33 A CB -1.238 17.766 19.000 0.007 0.000 0.839 33 A HN 0.033 nan 8.150 nan 0.000 0.449 34 I N -0.032 120.586 120.570 0.081 0.000 2.236 34 I HA -0.342 3.828 4.170 0.000 0.000 0.249 34 I C 2.531 178.710 176.117 0.103 0.000 1.102 34 I CA 1.473 62.840 61.300 0.111 0.000 1.365 34 I CB -0.268 37.871 38.000 0.232 0.000 1.051 34 I HN 0.333 nan 8.210 nan 0.000 0.420 35 R N -0.019 120.565 120.500 0.140 0.000 2.237 35 R HA -0.090 4.250 4.340 0.000 0.000 0.219 35 R C 2.314 178.642 176.300 0.048 0.000 1.080 35 R CA 0.648 56.809 56.100 0.100 0.000 0.995 35 R CB -0.241 30.137 30.300 0.130 0.000 0.875 35 R HN 0.390 nan 8.270 nan 0.000 0.462 36 R N 0.569 121.093 120.500 0.039 0.000 2.062 36 R HA -0.027 4.313 4.340 0.000 0.000 0.229 36 R C 2.261 178.568 176.300 0.010 0.000 1.128 36 R CA 1.151 57.263 56.100 0.020 0.000 0.960 36 R CB -0.300 30.009 30.300 0.015 0.000 0.855 36 R HN 0.191 nan 8.270 nan 0.000 0.432 37 L N 0.118 121.347 121.223 0.009 0.000 2.046 37 L HA -0.148 4.192 4.340 0.000 0.000 0.208 37 L C 2.660 179.523 176.870 -0.011 0.000 1.077 37 L CA 1.229 56.065 54.840 -0.007 0.000 0.747 37 L CB -0.559 41.492 42.059 -0.015 0.000 0.896 37 L HN 0.249 nan 8.230 nan 0.000 0.432 38 A N -0.353 122.464 122.820 -0.005 0.000 1.978 38 A HA -0.198 4.122 4.320 0.000 0.000 0.220 38 A C 2.347 179.923 177.584 -0.013 0.000 1.170 38 A CA 1.254 53.280 52.037 -0.018 0.000 0.636 38 A CB -0.379 18.607 19.000 -0.022 0.000 0.810 38 A HN 0.253 nan 8.150 nan 0.000 0.448 39 R N -0.337 120.161 120.500 -0.003 0.000 2.109 39 R HA -0.127 4.213 4.340 0.000 0.000 0.227 39 R C 2.224 178.519 176.300 -0.007 0.000 1.132 39 R CA 1.729 57.828 56.100 -0.002 0.000 0.907 39 R CB -0.957 29.346 30.300 0.004 0.000 0.825 39 R HN 0.585 nan 8.270 nan 0.000 0.432 40 R N -0.473 120.023 120.500 -0.007 0.000 2.196 40 R HA -0.188 4.153 4.340 0.000 0.000 0.259 40 R C 2.148 178.440 176.300 -0.013 0.000 1.154 40 R CA 1.688 57.782 56.100 -0.010 0.000 0.976 40 R CB -0.854 29.439 30.300 -0.011 0.000 0.888 40 R HN 0.443 nan 8.270 nan 0.000 0.453 41 G N -0.852 107.938 108.800 -0.018 0.000 2.776 41 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 41 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 41 G C 0.822 175.711 174.900 -0.018 0.000 1.145 41 G CA 0.454 45.541 45.100 -0.020 0.000 0.791 41 G HN 0.549 nan 8.290 nan 0.000 0.530 42 G N -0.902 107.889 108.800 -0.014 0.000 2.198 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 42 G C 0.337 175.227 174.900 -0.016 0.000 1.025 42 G CA 0.071 45.163 45.100 -0.013 0.000 0.769 42 G HN 0.691 nan 8.290 nan 0.000 0.507 43 V N 0.452 120.354 119.914 -0.019 0.000 2.557 43 V HA 0.142 4.262 4.120 0.000 0.000 0.301 43 V C 1.811 177.893 176.094 -0.020 0.000 1.026 43 V CA 1.202 63.486 62.300 -0.026 0.000 1.137 43 V CB 1.145 32.947 31.823 -0.034 0.000 0.917 43 V HN 0.649 nan 8.190 nan 0.000 0.484 44 K N 5.899 126.286 120.400 -0.022 0.000 1.978 44 K HA -0.092 4.228 4.320 0.000 0.000 0.221 44 K C 1.789 178.380 176.600 -0.015 0.000 1.036 44 K CA 1.960 58.237 56.287 -0.017 0.000 0.996 44 K CB -0.186 32.303 32.500 -0.017 0.000 0.755 44 K HN 0.624 nan 8.250 nan 0.000 0.445 45 R N -1.157 119.331 120.500 -0.021 0.000 1.730 45 R HA 0.497 4.837 4.340 0.000 0.000 0.132 45 R C 0.080 176.361 176.300 -0.033 0.000 2.109 45 R CA 0.501 56.590 56.100 -0.018 0.000 1.772 45 R CB 0.337 30.627 30.300 -0.016 0.000 1.311 45 R HN 0.417 nan 8.270 nan 0.000 0.482 46 I N -2.485 118.054 120.570 -0.051 0.000 1.572 46 I HA -0.069 4.101 4.170 0.000 0.000 0.312 46 I C -1.338 174.715 176.117 -0.108 0.000 3.168 46 I CA -0.429 60.809 61.300 -0.105 0.000 1.049 46 I CB 0.970 38.901 38.000 -0.115 0.000 2.540 46 I HN 0.471 nan 8.210 nan 0.000 0.694 47 S N -1.077 114.502 115.700 -0.201 0.000 2.776 47 S HA 0.762 5.232 4.470 0.000 0.000 0.292 47 S C 0.208 174.731 174.600 -0.129 0.000 1.187 47 S CA 0.264 58.382 58.200 -0.137 0.000 0.834 47 S CB 1.548 64.673 63.200 -0.126 0.000 1.199 47 S HN 0.964 nan 8.310 nan 0.000 0.514 48 G N 0.736 109.525 108.800 -0.018 0.000 2.615 48 G HA2 0.139 4.099 3.960 0.000 0.000 0.213 48 G HA3 0.139 4.099 3.960 0.000 0.000 0.213 48 G C 1.076 176.022 174.900 0.078 0.000 1.215 48 G CA 0.092 45.248 45.100 0.094 0.000 0.843 48 G HN 0.551 nan 8.290 nan 0.000 0.571 49 L N 1.037 122.274 121.223 0.022 0.000 2.353 49 L HA -0.058 4.282 4.340 0.000 0.000 0.220 49 L C 2.657 179.523 176.870 -0.007 0.000 1.133 49 L CA -0.033 54.819 54.840 0.021 0.000 0.798 49 L CB -0.322 41.740 42.059 0.006 0.000 0.922 49 L HN 0.150 nan 8.230 nan 0.000 0.445 50 I N -0.498 120.019 120.570 -0.089 0.000 2.076 50 I HA -0.326 3.844 4.170 0.000 0.000 0.237 50 I C 2.475 178.529 176.117 -0.106 0.000 1.059 50 I CA 1.730 62.936 61.300 -0.157 0.000 1.317 50 I CB -1.337 36.472 38.000 -0.318 0.000 1.037 50 I HN 0.169 nan 8.210 nan 0.000 0.398 51 Y N 1.323 121.621 120.300 -0.004 0.000 2.108 51 Y HA -0.300 4.250 4.550 0.000 0.000 0.274 51 Y C 2.686 178.585 175.900 -0.003 0.000 1.229 51 Y CA 1.850 59.947 58.100 -0.005 0.000 1.129 51 Y CB -0.813 37.645 38.460 -0.004 0.000 0.946 51 Y HN 0.284 nan 8.280 nan 0.000 0.509 52 E N -0.244 120.045 120.200 0.149 0.000 2.008 52 E HA -0.177 4.173 4.350 0.000 0.000 0.191 52 E C 2.219 178.849 176.600 0.050 0.000 0.986 52 E CA 1.083 57.534 56.400 0.085 0.000 0.807 52 E CB -0.561 29.178 29.700 0.064 0.000 0.766 52 E HN 0.399 nan 8.360 nan 0.000 0.450 53 E N 0.393 120.610 120.200 0.029 0.000 2.197 53 E HA -0.211 4.139 4.350 0.000 0.000 0.205 53 E C 1.910 178.517 176.600 0.012 0.000 1.029 53 E CA 2.236 58.643 56.400 0.011 0.000 0.828 53 E CB -0.298 29.397 29.700 -0.008 0.000 0.737 53 E HN 0.161 nan 8.360 nan 0.000 0.464 54 T N -0.230 114.330 114.554 0.011 0.000 2.668 54 T HA -0.070 4.280 4.350 0.000 0.000 0.262 54 T C 1.753 176.470 174.700 0.029 0.000 1.045 54 T CA 1.315 63.421 62.100 0.011 0.000 1.152 54 T CB -0.242 68.632 68.868 0.009 0.000 0.864 54 T HN 0.200 nan 8.240 nan 0.000 0.419 55 R N 0.611 121.140 120.500 0.049 0.000 2.185 55 R HA -0.110 4.231 4.340 0.000 0.000 0.247 55 R C 2.669 178.993 176.300 0.039 0.000 1.159 55 R CA 1.302 57.429 56.100 0.046 0.000 0.988 55 R CB -0.712 29.619 30.300 0.052 0.000 0.871 55 R HN 0.465 nan 8.270 nan 0.000 0.458 56 G N 0.512 109.334 108.800 0.036 0.000 2.434 56 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 56 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 56 G C 1.464 176.390 174.900 0.043 0.000 1.202 56 G CA 0.650 45.771 45.100 0.034 0.000 0.788 56 G HN 0.103 nan 8.290 nan 0.000 0.539 57 V N 1.373 121.311 119.914 0.039 0.000 2.214 57 V HA -0.215 3.905 4.120 0.000 0.000 0.247 57 V C 2.701 178.845 176.094 0.084 0.000 1.051 57 V CA 1.980 64.313 62.300 0.055 0.000 1.003 57 V CB -0.856 30.987 31.823 0.032 0.000 0.635 57 V HN 0.392 nan 8.190 nan 0.000 0.447 58 L N 0.665 121.918 121.223 0.049 0.000 2.030 58 L HA -0.317 4.023 4.340 0.000 0.000 0.222 58 L C 2.413 179.357 176.870 0.123 0.000 1.082 58 L CA 2.964 57.835 54.840 0.052 0.000 0.785 58 L CB -1.106 40.960 42.059 0.011 0.000 0.895 58 L HN 0.459 nan 8.230 nan 0.000 0.439 59 K N -0.964 119.487 120.400 0.085 0.000 1.987 59 K HA -0.187 4.133 4.320 0.000 0.000 0.216 59 K C 1.880 178.537 176.600 0.096 0.000 1.051 59 K CA 2.671 59.006 56.287 0.080 0.000 0.942 59 K CB -0.457 32.074 32.500 0.051 0.000 0.722 59 K HN 0.311 nan 8.250 nan 0.000 0.444 60 V N 1.277 121.242 119.914 0.086 0.000 2.324 60 V HA -0.257 3.863 4.120 0.000 0.000 0.250 60 V C 2.113 178.262 176.094 0.091 0.000 1.060 60 V CA 2.145 64.487 62.300 0.069 0.000 1.042 60 V CB -0.749 31.108 31.823 0.057 0.000 0.650 60 V HN 0.406 nan 8.190 nan 0.000 0.450 61 F N 0.267 120.216 119.950 -0.001 0.000 2.043 61 F HA -0.233 4.294 4.527 0.000 0.000 0.297 61 F C 2.076 177.875 175.800 -0.002 0.000 1.121 61 F CA 1.875 59.874 58.000 -0.001 0.000 1.199 61 F CB -0.392 38.607 39.000 -0.001 0.000 0.968 61 F HN 0.016 nan 8.300 nan 0.000 0.478 62 L N 0.497 121.889 121.223 0.281 0.000 1.950 62 L HA -0.343 3.997 4.340 0.000 0.000 0.233 62 L C 2.484 179.337 176.870 -0.029 0.000 1.090 62 L CA 2.156 57.074 54.840 0.130 0.000 0.809 62 L CB -1.086 41.062 42.059 0.148 0.000 0.905 62 L HN 0.249 nan 8.230 nan 0.000 0.439 63 E N -0.150 120.048 120.200 -0.003 0.000 2.340 63 E HA -0.385 3.965 4.350 0.000 0.000 0.246 63 E C 1.814 178.369 176.600 -0.076 0.000 1.077 63 E CA 2.115 58.498 56.400 -0.029 0.000 1.060 63 E CB -0.705 28.985 29.700 -0.017 0.000 0.935 63 E HN 0.510 nan 8.360 nan 0.000 0.495 64 N N 0.309 118.942 118.700 -0.113 0.000 2.111 64 N HA -0.195 4.545 4.740 0.000 0.000 0.197 64 N C 1.978 177.377 175.510 -0.185 0.000 1.011 64 N CA 1.803 54.759 53.050 -0.157 0.000 0.880 64 N CB -0.371 37.994 38.487 -0.204 0.000 1.031 64 N HN 0.064 nan 8.380 nan 0.000 0.444 65 V N 1.993 121.757 119.914 -0.250 0.000 2.249 65 V HA -0.131 3.989 4.120 0.000 0.000 0.239 65 V C 2.420 178.458 176.094 -0.092 0.000 1.038 65 V CA 1.082 63.262 62.300 -0.201 0.000 1.005 65 V CB -0.492 31.183 31.823 -0.247 0.000 0.646 65 V HN 0.172 nan 8.190 nan 0.000 0.455 66 I N 0.121 120.651 120.570 -0.067 0.000 2.143 66 I HA -0.391 3.779 4.170 0.000 0.000 0.245 66 I C 2.706 178.805 176.117 -0.031 0.000 1.068 66 I CA 2.348 63.631 61.300 -0.028 0.000 1.326 66 I CB -0.615 37.377 38.000 -0.014 0.000 1.028 66 I HN 0.311 nan 8.210 nan 0.000 0.412 67 R N 1.212 121.680 120.500 -0.052 0.000 2.096 67 R HA -0.234 4.106 4.340 0.000 0.000 0.229 67 R C 2.066 178.318 176.300 -0.079 0.000 1.134 67 R CA 2.473 58.538 56.100 -0.058 0.000 0.917 67 R CB -0.381 29.879 30.300 -0.066 0.000 0.832 67 R HN 0.234 nan 8.270 nan 0.000 0.430 68 D N 0.079 120.414 120.400 -0.108 0.000 2.149 68 D HA -0.205 4.435 4.640 0.000 0.000 0.194 68 D C 1.694 177.899 176.300 -0.158 0.000 1.001 68 D CA 1.753 55.645 54.000 -0.181 0.000 0.849 68 D CB -0.369 40.337 40.800 -0.157 0.000 0.939 68 D HN 0.476 nan 8.370 nan 0.000 0.449 69 A N 0.378 123.200 122.820 0.002 0.000 1.828 69 A HA -0.160 4.160 4.320 0.000 0.000 0.215 69 A C 2.536 180.176 177.584 0.094 0.000 1.203 69 A CA 1.806 53.923 52.037 0.133 0.000 0.614 69 A CB -1.022 18.033 19.000 0.092 0.000 0.844 69 A HN 0.126 nan 8.150 nan 0.000 0.445 70 V N 0.536 120.472 119.914 0.037 0.000 2.511 70 V HA -0.308 3.812 4.120 0.000 0.000 0.257 70 V C 2.541 178.653 176.094 0.031 0.000 1.088 70 V CA 2.511 64.829 62.300 0.031 0.000 1.098 70 V CB -1.523 30.304 31.823 0.006 0.000 0.674 70 V HN 0.685 nan 8.190 nan 0.000 0.470 71 T N -2.141 112.403 114.554 -0.016 0.000 3.014 71 T HA -0.051 4.299 4.350 0.000 0.000 0.263 71 T C 1.665 176.375 174.700 0.017 0.000 1.078 71 T CA 0.955 63.027 62.100 -0.046 0.000 1.135 71 T CB -0.233 68.540 68.868 -0.159 0.000 0.895 71 T HN 0.518 nan 8.240 nan 0.000 0.480 72 Y N 1.347 121.682 120.300 0.059 0.000 2.220 72 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 72 Y C 3.073 179.042 175.900 0.116 0.000 1.129 72 Y CA 0.628 58.785 58.100 0.096 0.000 1.161 72 Y CB -0.217 38.309 38.460 0.110 0.000 0.997 72 Y HN 0.123 nan 8.280 nan 0.000 0.522 73 T N -0.178 114.522 114.554 0.243 0.000 2.652 73 T HA -0.268 4.082 4.350 0.000 0.000 0.267 73 T C 1.648 176.424 174.700 0.127 0.000 1.039 73 T CA 1.715 63.904 62.100 0.148 0.000 1.153 73 T CB -0.305 68.618 68.868 0.092 0.000 0.863 73 T HN 0.380 nan 8.240 nan 0.000 0.428 74 E N -0.599 119.669 120.200 0.113 0.000 2.333 74 E HA -0.195 4.155 4.350 0.000 0.000 0.198 74 E C 1.888 178.557 176.600 0.114 0.000 1.007 74 E CA 0.671 57.123 56.400 0.087 0.000 0.845 74 E CB -0.018 29.719 29.700 0.062 0.000 0.766 74 E HN 0.574 nan 8.360 nan 0.000 0.507 75 H N -0.530 118.586 119.070 0.076 0.000 2.462 75 H HA 0.123 4.679 4.556 0.000 0.000 0.292 75 H C 1.031 176.400 175.328 0.068 0.000 1.049 75 H CA 1.367 57.461 56.048 0.076 0.000 1.334 75 H CB 0.156 29.990 29.762 0.119 0.000 1.404 75 H HN 0.134 nan 8.280 nan 0.000 0.544 76 A N 0.505 123.365 122.820 0.067 0.000 2.579 76 A HA 0.172 4.492 4.320 0.000 0.000 0.273 76 A C 0.473 178.053 177.584 -0.007 0.000 1.363 76 A CA -0.170 51.873 52.037 0.010 0.000 0.953 76 A CB -0.601 18.444 19.000 0.076 0.000 1.034 76 A HN 0.474 nan 8.150 nan 0.000 0.536 77 K N -0.185 120.199 120.400 -0.026 0.000 3.100 77 K HA -0.240 4.080 4.320 0.000 0.000 0.261 77 K C 0.192 176.793 176.600 0.002 0.000 0.920 77 K CA 0.985 57.262 56.287 -0.016 0.000 0.683 77 K CB -1.072 31.408 32.500 -0.032 0.000 1.349 77 K HN 0.717 nan 8.250 nan 0.000 0.473 78 R N -0.218 120.292 120.500 0.017 0.000 2.843 78 R HA 0.403 4.743 4.340 0.000 0.000 0.232 78 R C 0.981 177.292 176.300 0.019 0.000 1.305 78 R CA -0.826 55.285 56.100 0.019 0.000 1.096 78 R CB 0.571 30.888 30.300 0.028 0.000 1.455 78 R HN -0.008 nan 8.270 nan 0.000 0.520 79 K N -0.498 119.912 120.400 0.017 0.000 2.544 79 K HA 0.167 4.487 4.320 0.000 0.000 0.213 79 K C -0.283 176.326 176.600 0.016 0.000 1.392 79 K CA 0.246 56.542 56.287 0.015 0.000 0.980 79 K CB 1.477 33.983 32.500 0.010 0.000 1.177 79 K HN 0.430 nan 8.250 nan 0.000 0.570 80 T N 1.224 115.787 114.554 0.016 0.000 2.918 80 T HA 0.311 4.661 4.350 0.000 0.000 0.283 80 T C -0.316 174.394 174.700 0.018 0.000 1.001 80 T CA -0.433 61.675 62.100 0.013 0.000 1.041 80 T CB 2.438 71.312 68.868 0.010 0.000 1.028 80 T HN -0.262 nan 8.240 nan 0.000 0.511 81 V N 3.267 123.189 119.914 0.013 0.000 2.313 81 V HA 0.323 4.443 4.120 0.000 0.000 0.278 81 V C 1.094 177.187 176.094 -0.002 0.000 1.017 81 V CA -0.704 61.605 62.300 0.015 0.000 0.823 81 V CB 0.900 32.732 31.823 0.014 0.000 1.010 81 V HN 1.189 nan 8.190 nan 0.000 0.443 82 T N 3.402 117.951 114.554 -0.008 0.000 2.681 82 T HA 0.368 4.718 4.350 0.000 0.000 0.333 82 T C 1.451 176.116 174.700 -0.057 0.000 1.049 82 T CA 0.501 62.583 62.100 -0.031 0.000 1.002 82 T CB 1.043 69.885 68.868 -0.043 0.000 1.161 82 T HN 0.634 nan 8.240 nan 0.000 0.519 83 A N 0.297 123.076 122.820 -0.068 0.000 1.855 83 A HA 0.112 4.432 4.320 0.000 0.000 0.213 83 A C 2.692 180.184 177.584 -0.154 0.000 1.195 83 A CA 1.293 53.279 52.037 -0.085 0.000 0.610 83 A CB -0.834 18.165 19.000 -0.001 0.000 0.837 83 A HN 0.847 nan 8.150 nan 0.000 0.444 84 M N -0.110 119.348 119.600 -0.237 0.000 2.082 84 M HA -0.220 4.260 4.480 0.000 0.000 0.258 84 M C 1.662 177.678 176.300 -0.474 0.000 1.071 84 M CA 1.959 56.931 55.300 -0.547 0.000 1.103 84 M CB -1.347 30.826 32.600 -0.712 0.000 1.307 84 M HN 0.377 nan 8.290 nan 0.000 0.409 85 D N 0.306 120.561 120.400 -0.242 0.000 2.248 85 D HA -0.183 4.457 4.640 0.000 0.000 0.191 85 D C 1.988 178.308 176.300 0.034 0.000 1.013 85 D CA 1.542 55.521 54.000 -0.036 0.000 0.883 85 D CB -0.175 40.642 40.800 0.028 0.000 0.915 85 D HN 0.213 nan 8.370 nan 0.000 0.448 86 V N 0.273 120.162 119.914 -0.042 0.000 2.300 86 V HA -0.178 3.942 4.120 0.000 0.000 0.241 86 V C 2.627 178.727 176.094 0.009 0.000 1.034 86 V CA 0.831 63.127 62.300 -0.008 0.000 1.021 86 V CB -0.395 31.386 31.823 -0.070 0.000 0.662 86 V HN 0.007 nan 8.190 nan 0.000 0.458 87 V N -0.329 119.546 119.914 -0.065 0.000 2.225 87 V HA -0.432 3.688 4.120 0.000 0.000 0.252 87 V C 2.149 178.324 176.094 0.135 0.000 1.055 87 V CA 2.843 65.145 62.300 0.003 0.000 1.032 87 V CB -1.151 30.623 31.823 -0.083 0.000 0.655 87 V HN 0.584 nan 8.190 nan 0.000 0.458 88 Y N -0.087 120.192 120.300 -0.034 0.000 2.332 88 Y HA -0.318 4.232 4.550 0.000 0.000 0.283 88 Y C 2.373 178.370 175.900 0.161 0.000 1.186 88 Y CA 0.530 58.566 58.100 -0.108 0.000 1.266 88 Y CB -0.341 37.780 38.460 -0.564 0.000 0.973 88 Y HN 0.382 nan 8.280 nan 0.000 0.548 89 A N 0.133 123.172 122.820 0.365 0.000 1.862 89 A HA -0.039 4.281 4.320 0.000 0.000 0.211 89 A C 2.048 179.721 177.584 0.150 0.000 1.220 89 A CA 0.532 52.753 52.037 0.306 0.000 0.616 89 A CB -0.922 18.193 19.000 0.191 0.000 0.878 89 A HN 0.367 nan 8.150 nan 0.000 0.453 90 L N 0.032 121.318 121.223 0.105 0.000 2.129 90 L HA -0.262 4.078 4.340 0.000 0.000 0.212 90 L C 2.578 179.503 176.870 0.091 0.000 1.087 90 L CA 1.999 56.881 54.840 0.071 0.000 0.757 90 L CB -0.411 41.698 42.059 0.084 0.000 0.896 90 L HN 0.503 nan 8.230 nan 0.000 0.434 91 K N 1.093 121.573 120.400 0.133 0.000 1.967 91 K HA -0.211 4.109 4.320 0.000 0.000 0.212 91 K C 2.281 178.936 176.600 0.092 0.000 1.044 91 K CA 1.607 57.968 56.287 0.123 0.000 0.942 91 K CB -0.166 32.424 32.500 0.150 0.000 0.726 91 K HN 0.261 nan 8.250 nan 0.000 0.440 92 R N 0.432 120.999 120.500 0.110 0.000 2.261 92 R HA -0.144 4.196 4.340 0.000 0.000 0.236 92 R C 1.226 177.548 176.300 0.037 0.000 1.141 92 R CA 1.491 57.637 56.100 0.077 0.000 1.001 92 R CB -0.181 30.184 30.300 0.108 0.000 0.866 92 R HN 0.365 nan 8.270 nan 0.000 0.468 93 Q N -0.154 119.664 119.800 0.031 0.000 2.280 93 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 93 Q C 0.814 176.817 176.000 0.005 0.000 0.890 93 Q CA 0.543 56.341 55.803 -0.008 0.000 0.947 93 Q CB 1.370 30.075 28.738 -0.055 0.000 1.081 93 Q HN 0.720 nan 8.270 nan 0.000 0.502 94 G N 2.035 110.851 108.800 0.027 0.000 2.336 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 94 G C 0.375 175.300 174.900 0.042 0.000 1.053 94 G CA -0.288 44.831 45.100 0.031 0.000 0.625 94 G HN 0.281 nan 8.290 nan 0.000 0.511 95 R N 2.178 122.711 120.500 0.055 0.000 2.287 95 R HA 0.458 4.798 4.340 0.000 0.000 0.327 95 R C -0.024 176.319 176.300 0.071 0.000 1.109 95 R CA 0.007 56.153 56.100 0.077 0.000 1.013 95 R CB 0.644 31.033 30.300 0.148 0.000 1.126 95 R HN 0.278 nan 8.270 nan 0.000 0.503 96 T N 2.250 116.829 114.554 0.042 0.000 2.754 96 T HA 0.265 4.615 4.350 0.000 0.000 0.286 96 T C -0.207 174.516 174.700 0.039 0.000 0.997 96 T CA -0.164 61.968 62.100 0.053 0.000 0.982 96 T CB 0.591 69.473 68.868 0.024 0.000 1.027 96 T HN 0.242 nan 8.240 nan 0.000 0.529 97 L N 2.090 123.380 121.223 0.111 0.000 2.620 97 L HA 0.352 4.692 4.340 0.000 0.000 0.261 97 L C -1.828 175.251 176.870 0.347 0.000 0.978 97 L CA -0.687 54.249 54.840 0.161 0.000 0.897 97 L CB 0.632 42.796 42.059 0.175 0.000 1.207 97 L HN 0.470 nan 8.230 nan 0.000 0.425 98 Y N 3.605 123.980 120.300 0.125 0.000 2.319 98 Y HA 0.647 5.197 4.550 0.000 0.000 0.328 98 Y C 1.424 177.364 175.900 0.068 0.000 1.133 98 Y CA -0.260 57.893 58.100 0.088 0.000 1.265 98 Y CB 1.445 39.931 38.460 0.043 0.000 1.218 98 Y HN 0.729 nan 8.280 nan 0.000 0.508 99 G N 1.083 109.971 108.800 0.147 0.000 2.901 99 G HA2 -0.212 3.748 3.960 0.000 0.000 0.194 99 G HA3 -0.212 3.748 3.960 0.000 0.000 0.194 99 G C 0.206 174.813 174.900 -0.488 0.000 1.020 99 G CA -0.260 44.712 45.100 -0.212 0.000 0.787 99 G HN 0.443 nan 8.290 nan 0.000 0.477 100 F N 1.478 121.445 119.950 0.029 0.000 2.798 100 F HA 0.408 4.935 4.527 -0.000 0.000 0.328 100 F C 2.231 178.010 175.800 -0.034 0.000 1.098 100 F CA 0.271 58.268 58.000 -0.005 0.000 1.172 100 F CB 0.270 39.265 39.000 -0.009 0.000 1.072 100 F HN 0.192 nan 8.300 nan 0.000 0.555 101 G N 0.810 109.689 108.800 0.131 0.000 2.516 101 G HA2 -0.031 3.929 3.960 0.000 0.000 0.221 101 G HA3 -0.031 3.929 3.960 0.000 0.000 0.221 101 G C 1.234 176.138 174.900 0.006 0.000 1.107 101 G CA 0.691 45.817 45.100 0.043 0.000 0.747 101 G HN 0.462 nan 8.290 nan 0.000 0.567 102 G N 0.000 108.804 108.800 0.006 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 45.096 45.100 -0.008 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925