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 2v46_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.586 176.600 -0.023 0.000 0.000 19 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 19 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 20 A N 1.783 124.587 122.820 -0.027 0.000 1.229 20 A HA 0.260 4.580 4.320 0.000 0.000 0.210 20 A C -1.104 176.451 177.584 -0.047 0.000 1.333 20 A CA -0.783 51.230 52.037 -0.039 0.000 1.261 20 A CB -0.122 18.852 19.000 -0.043 0.000 0.590 20 A HN -0.029 nan 8.150 nan 0.000 0.593 21 K N 0.278 120.652 120.400 -0.044 0.000 2.149 21 K HA 0.469 4.789 4.320 0.000 0.000 0.245 21 K C 1.023 177.573 176.600 -0.083 0.000 1.024 21 K CA -0.004 56.255 56.287 -0.048 0.000 0.899 21 K CB 1.172 33.654 32.500 -0.031 0.000 1.038 21 K HN 0.565 nan 8.250 nan 0.000 0.496 22 V N 0.845 120.697 119.914 -0.103 0.000 3.612 22 V HA -0.060 4.060 4.120 0.000 0.000 0.268 22 V C 1.829 177.824 176.094 -0.165 0.000 1.365 22 V CA 0.253 62.440 62.300 -0.190 0.000 1.044 22 V CB 0.143 31.766 31.823 -0.333 0.000 0.820 22 V HN 0.676 nan 8.190 nan 0.000 0.444 23 K N 2.731 123.089 120.400 -0.069 0.000 2.173 23 K HA -0.160 4.160 4.320 0.000 0.000 0.207 23 K C 1.633 178.189 176.600 -0.073 0.000 1.046 23 K CA 2.250 58.522 56.287 -0.026 0.000 0.929 23 K CB -0.291 32.220 32.500 0.018 0.000 0.720 23 K HN 0.448 nan 8.250 nan 0.000 0.453 24 A N -1.392 121.378 122.820 -0.084 0.000 2.288 24 A HA 0.132 4.452 4.320 0.000 0.000 0.216 24 A C 1.665 179.181 177.584 -0.113 0.000 1.199 24 A CA 0.455 52.441 52.037 -0.084 0.000 0.891 24 A CB -0.147 18.820 19.000 -0.055 0.000 0.923 24 A HN 0.306 nan 8.150 nan 0.000 0.500 25 T N 0.676 115.143 114.554 -0.144 0.000 3.118 25 T HA 0.145 4.495 4.350 0.000 0.000 0.269 25 T C 0.229 174.824 174.700 -0.175 0.000 1.166 25 T CA 1.064 63.070 62.100 -0.156 0.000 1.073 25 T CB -0.579 68.173 68.868 -0.193 0.000 0.884 25 T HN 0.313 nan 8.240 nan 0.000 0.550 26 L N -1.336 119.766 121.223 -0.201 0.000 2.540 26 L HA 0.559 4.899 4.340 0.000 0.000 0.256 26 L C 0.904 177.652 176.870 -0.203 0.000 1.001 26 L CA -1.349 53.365 54.840 -0.210 0.000 0.843 26 L CB 1.513 43.400 42.059 -0.288 0.000 1.436 26 L HN 0.072 nan 8.230 nan 0.000 0.410 27 G N 0.368 109.081 108.800 -0.146 0.000 2.418 27 G HA2 0.150 4.110 3.960 0.000 0.000 0.276 27 G HA3 0.150 4.110 3.960 0.000 0.000 0.276 27 G C -0.313 174.527 174.900 -0.101 0.000 1.442 27 G CA -0.285 44.758 45.100 -0.094 0.000 1.066 27 G HN 0.758 nan 8.290 nan 0.000 0.553 28 E N -0.720 119.480 120.200 0.001 0.000 2.259 28 E HA 0.516 4.866 4.350 0.000 0.000 0.281 28 E C -0.492 176.249 176.600 0.236 0.000 1.027 28 E CA -0.643 55.821 56.400 0.106 0.000 0.838 28 E CB 0.937 30.694 29.700 0.095 0.000 1.066 28 E HN 0.516 nan 8.360 nan 0.000 0.401 29 F N -0.323 119.645 119.950 0.030 0.000 2.613 29 F HA 0.401 4.928 4.527 0.000 0.000 0.310 29 F C -0.922 174.885 175.800 0.011 0.000 1.085 29 F CA -1.736 56.279 58.000 0.024 0.000 0.945 29 F CB 1.649 40.676 39.000 0.046 0.000 1.298 29 F HN 0.340 nan 8.300 nan 0.000 0.455 30 D N 4.416 124.793 120.400 -0.039 0.000 2.558 30 D HA 0.113 4.753 4.640 0.000 0.000 0.221 30 D C 1.067 177.116 176.300 -0.420 0.000 1.143 30 D CA -0.522 53.359 54.000 -0.197 0.000 1.010 30 D CB 0.240 40.980 40.800 -0.099 0.000 1.068 30 D HN 0.692 nan 8.370 nan 0.000 0.511 31 L N 0.697 121.386 121.223 -0.890 0.000 2.962 31 L HA 0.178 4.518 4.340 0.000 0.000 0.263 31 L C 1.286 177.893 176.870 -0.440 0.000 1.152 31 L CA 0.260 54.510 54.840 -0.982 0.000 0.954 31 L CB -0.217 40.998 42.059 -1.405 0.000 1.213 31 L HN 0.113 nan 8.230 nan 0.000 0.422 32 R N -0.268 120.065 120.500 -0.279 0.000 2.279 32 R HA 0.133 4.473 4.340 0.000 0.000 0.195 32 R C 0.611 176.876 176.300 -0.058 0.000 0.905 32 R CA -0.177 55.841 56.100 -0.137 0.000 1.044 32 R CB 0.211 30.451 30.300 -0.099 0.000 1.056 32 R HN 0.463 nan 8.270 nan 0.000 0.535 33 D N -0.374 119.945 120.400 -0.134 0.000 2.357 33 D HA -0.088 4.552 4.640 0.000 0.000 0.242 33 D C -0.488 175.750 176.300 -0.105 0.000 1.153 33 D CA 0.099 53.976 54.000 -0.204 0.000 0.918 33 D CB 0.608 41.277 40.800 -0.218 0.000 1.181 33 D HN 0.295 nan 8.370 nan 0.000 0.435 34 Y N -0.478 119.797 120.300 -0.043 0.000 2.666 34 Y HA 0.515 5.065 4.550 0.000 0.000 0.264 34 Y C 0.576 176.471 175.900 -0.007 0.000 1.054 34 Y CA -0.543 57.537 58.100 -0.034 0.000 1.121 34 Y CB 0.225 38.663 38.460 -0.037 0.000 1.190 34 Y HN 0.265 nan 8.280 nan 0.000 0.587 35 R N 0.058 120.505 120.500 -0.088 0.000 2.580 35 R HA 0.052 4.392 4.340 0.000 0.000 0.285 35 R C 0.763 177.059 176.300 -0.006 0.000 0.947 35 R CA 0.463 56.544 56.100 -0.032 0.000 1.102 35 R CB 0.104 30.342 30.300 -0.104 0.000 1.696 35 R HN 0.315 nan 8.270 nan 0.000 0.506 36 N N 2.603 121.301 118.700 -0.003 0.000 2.609 36 N HA -0.106 4.634 4.740 0.000 0.000 0.190 36 N C 1.623 177.180 175.510 0.077 0.000 1.157 36 N CA 1.079 54.155 53.050 0.044 0.000 0.918 36 N CB -0.475 38.063 38.487 0.084 0.000 0.978 36 N HN 0.092 nan 8.380 nan 0.000 0.448 37 V N -0.806 119.151 119.914 0.072 0.000 2.275 37 V HA -0.511 3.609 4.120 0.000 0.000 0.165 37 V C 1.848 178.007 176.094 0.109 0.000 0.956 37 V CA 2.700 65.052 62.300 0.087 0.000 1.690 37 V CB -1.566 30.299 31.823 0.070 0.000 1.014 37 V HN 0.382 nan 8.190 nan 0.000 0.453 38 E N 0.388 120.640 120.200 0.087 0.000 2.172 38 E HA -0.282 4.068 4.350 0.000 0.000 0.213 38 E C 2.099 178.771 176.600 0.120 0.000 1.051 38 E CA 2.413 58.863 56.400 0.083 0.000 0.860 38 E CB -0.575 29.157 29.700 0.055 0.000 0.755 38 E HN 0.738 nan 8.360 nan 0.000 0.462 39 V N 1.496 121.500 119.914 0.149 0.000 2.215 39 V HA -0.338 3.782 4.120 0.000 0.000 0.249 39 V C 2.403 178.760 176.094 0.438 0.000 1.054 39 V CA 2.324 64.766 62.300 0.236 0.000 1.012 39 V CB -0.813 31.191 31.823 0.301 0.000 0.639 39 V HN 0.265 nan 8.190 nan 0.000 0.448 40 L N -0.181 121.277 121.223 0.392 0.000 1.990 40 L HA -0.256 4.084 4.340 0.000 0.000 0.213 40 L C 2.571 179.696 176.870 0.425 0.000 1.072 40 L CA 2.179 57.240 54.840 0.369 0.000 0.755 40 L CB -1.001 41.122 42.059 0.107 0.000 0.889 40 L HN 0.320 nan 8.230 nan 0.000 0.432 41 K N 0.898 121.437 120.400 0.230 0.000 2.184 41 K HA -0.299 4.021 4.320 0.000 0.000 0.210 41 K C 2.108 178.801 176.600 0.155 0.000 1.048 41 K CA 1.928 58.309 56.287 0.156 0.000 0.931 41 K CB -0.350 32.211 32.500 0.102 0.000 0.718 41 K HN 0.164 nan 8.250 nan 0.000 0.465 42 R N -0.770 119.825 120.500 0.158 0.000 2.070 42 R HA -0.074 4.266 4.340 0.000 0.000 0.233 42 R C 0.792 177.095 176.300 0.003 0.000 1.137 42 R CA 1.586 57.679 56.100 -0.012 0.000 0.945 42 R CB -0.338 29.827 30.300 -0.224 0.000 0.845 42 R HN 0.202 nan 8.270 nan 0.000 0.430 43 F N 1.111 121.077 119.950 0.026 0.000 2.587 43 F HA 0.067 4.594 4.527 0.000 0.000 0.350 43 F C 0.292 176.103 175.800 0.018 0.000 1.230 43 F CA 0.075 58.091 58.000 0.027 0.000 1.404 43 F CB -0.398 38.630 39.000 0.048 0.000 1.509 43 F HN 0.060 nan 8.300 nan 0.000 0.600 44 L N -1.355 119.957 121.223 0.149 0.000 3.538 44 L HA 0.580 4.920 4.340 0.000 0.000 0.215 44 L C 0.496 177.400 176.870 0.055 0.000 1.337 44 L CA 0.382 55.279 54.840 0.097 0.000 1.992 44 L CB -0.271 41.840 42.059 0.087 0.000 2.062 44 L HN 0.122 nan 8.230 nan 0.000 0.828 45 S N -2.413 113.312 115.700 0.042 0.000 2.569 45 S HA 0.024 4.494 4.470 0.000 0.000 0.280 45 S C -0.453 174.164 174.600 0.027 0.000 1.044 45 S CA -0.581 57.635 58.200 0.027 0.000 1.089 45 S CB -0.049 63.166 63.200 0.025 0.000 1.299 45 S HN 0.229 nan 8.310 nan 0.000 0.453 46 E N 1.538 121.751 120.200 0.021 0.000 2.365 46 E HA 0.158 4.508 4.350 0.000 0.000 0.188 46 E C 0.942 177.558 176.600 0.026 0.000 1.102 46 E CA 1.072 57.484 56.400 0.021 0.000 0.927 46 E CB -0.241 29.468 29.700 0.015 0.000 1.073 46 E HN 0.704 nan 8.360 nan 0.000 0.467 47 T N -6.274 108.299 114.554 0.031 0.000 3.100 47 T HA 0.247 4.597 4.350 0.000 0.000 0.255 47 T C 1.300 176.027 174.700 0.045 0.000 0.893 47 T CA 0.346 62.468 62.100 0.035 0.000 0.882 47 T CB 0.897 69.783 68.868 0.031 0.000 1.266 47 T HN 0.079 nan 8.240 nan 0.000 0.528 48 G N 2.097 110.923 108.800 0.044 0.000 2.148 48 G HA2 -0.151 3.809 3.960 0.000 0.000 0.203 48 G HA3 -0.151 3.809 3.960 0.000 0.000 0.203 48 G C -0.179 174.742 174.900 0.035 0.000 0.993 48 G CA -0.433 44.696 45.100 0.048 0.000 0.661 48 G HN 0.503 nan 8.290 nan 0.000 0.518 49 K N 0.880 121.301 120.400 0.034 0.000 2.412 49 K HA 0.258 4.578 4.320 0.000 0.000 0.281 49 K C 0.883 177.504 176.600 0.034 0.000 1.027 49 K CA -0.470 55.833 56.287 0.027 0.000 0.989 49 K CB 0.777 33.293 32.500 0.027 0.000 0.935 49 K HN 0.171 nan 8.250 nan 0.000 0.475 50 I N 5.135 125.717 120.570 0.020 0.000 2.483 50 I HA -0.006 4.164 4.170 0.000 0.000 0.291 50 I C 0.850 176.998 176.117 0.052 0.000 1.112 50 I CA -0.298 61.020 61.300 0.030 0.000 1.350 50 I CB -0.786 37.209 38.000 -0.008 0.000 1.419 50 I HN 0.332 nan 8.210 nan 0.000 0.523 51 L N 9.318 130.597 121.223 0.094 0.000 2.578 51 L HA 0.021 4.361 4.340 0.000 0.000 0.279 51 L C -1.615 175.308 176.870 0.088 0.000 1.227 51 L CA -0.891 54.007 54.840 0.097 0.000 0.900 51 L CB -0.295 41.844 42.059 0.133 0.000 1.144 51 L HN 0.393 nan 8.230 nan 0.000 0.496 52 P HA 0.183 nan 4.420 nan 0.000 0.278 52 P C 0.189 177.522 177.300 0.054 0.000 1.258 52 P CA -0.632 62.497 63.100 0.048 0.000 0.811 52 P CB 0.913 32.633 31.700 0.032 0.000 1.063 53 R N 0.236 120.763 120.500 0.046 0.000 2.134 53 R HA -0.216 4.124 4.340 0.000 0.000 0.248 53 R C 2.470 178.793 176.300 0.038 0.000 1.143 53 R CA 1.986 58.113 56.100 0.046 0.000 0.957 53 R CB -0.360 29.960 30.300 0.034 0.000 0.867 53 R HN 0.512 nan 8.270 nan 0.000 0.441 54 R N -0.230 120.286 120.500 0.027 0.000 2.162 54 R HA -0.217 4.123 4.340 0.000 0.000 0.245 54 R C 2.303 178.612 176.300 0.016 0.000 1.129 54 R CA 1.798 57.909 56.100 0.018 0.000 0.940 54 R CB -0.358 29.951 30.300 0.014 0.000 0.875 54 R HN 0.244 nan 8.270 nan 0.000 0.437 55 R N -0.248 120.264 120.500 0.019 0.000 2.100 55 R HA -0.024 4.316 4.340 0.000 0.000 0.220 55 R C 2.537 178.846 176.300 0.015 0.000 1.091 55 R CA 1.667 57.770 56.100 0.006 0.000 0.986 55 R CB -0.838 29.465 30.300 0.004 0.000 0.888 55 R HN 0.492 nan 8.270 nan 0.000 0.444 56 T N -2.225 112.366 114.554 0.063 0.000 2.588 56 T HA -0.051 4.299 4.350 0.000 0.000 0.261 56 T C 1.785 176.536 174.700 0.086 0.000 1.069 56 T CA 2.049 64.219 62.100 0.118 0.000 1.172 56 T CB -0.466 68.502 68.868 0.167 0.000 0.863 56 T HN 0.400 nan 8.240 nan 0.000 0.408 57 G N 1.053 109.895 108.800 0.070 0.000 2.268 57 G HA2 -0.182 3.778 3.960 0.000 0.000 0.240 57 G HA3 -0.182 3.778 3.960 0.000 0.000 0.240 57 G C -0.029 174.912 174.900 0.068 0.000 1.010 57 G CA 0.065 45.197 45.100 0.053 0.000 0.618 57 G HN 0.762 nan 8.290 nan 0.000 0.516 58 L N 2.072 123.356 121.223 0.102 0.000 2.514 58 L HA 0.541 4.881 4.340 0.000 0.000 0.280 58 L C 1.476 178.387 176.870 0.068 0.000 1.223 58 L CA 1.064 55.966 54.840 0.104 0.000 0.864 58 L CB 0.581 42.725 42.059 0.141 0.000 1.118 58 L HN 0.341 nan 8.230 nan 0.000 0.494 59 S N 1.621 117.353 115.700 0.054 0.000 2.647 59 S HA 0.313 4.783 4.470 0.000 0.000 0.251 59 S C 1.422 176.039 174.600 0.029 0.000 1.320 59 S CA 0.275 58.496 58.200 0.036 0.000 0.968 59 S CB 0.384 63.602 63.200 0.029 0.000 1.005 59 S HN 0.739 nan 8.310 nan 0.000 0.576 60 A N 0.926 123.757 122.820 0.019 0.000 1.825 60 A HA -0.032 4.288 4.320 0.000 0.000 0.214 60 A C 2.103 179.690 177.584 0.005 0.000 1.206 60 A CA 1.909 53.953 52.037 0.011 0.000 0.609 60 A CB -1.246 17.759 19.000 0.007 0.000 0.851 60 A HN 0.907 nan 8.150 nan 0.000 0.445 61 K N -0.399 120.003 120.400 0.002 0.000 2.242 61 K HA -0.273 4.047 4.320 0.000 0.000 0.206 61 K C 1.710 178.303 176.600 -0.013 0.000 1.045 61 K CA 2.100 58.384 56.287 -0.006 0.000 0.930 61 K CB -0.084 32.413 32.500 -0.004 0.000 0.726 61 K HN 0.614 nan 8.250 nan 0.000 0.462 62 E N -0.386 119.812 120.200 -0.003 0.000 2.075 62 E HA -0.125 4.225 4.350 0.000 0.000 0.190 62 E C 1.823 178.411 176.600 -0.019 0.000 0.969 62 E CA 0.548 56.940 56.400 -0.013 0.000 0.815 62 E CB -0.206 29.508 29.700 0.022 0.000 0.776 62 E HN 0.171 nan 8.360 nan 0.000 0.457 63 Q N 1.474 121.277 119.800 0.005 0.000 2.156 63 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 63 Q C 1.820 177.804 176.000 -0.027 0.000 0.995 63 Q CA 1.958 57.764 55.803 0.004 0.000 0.877 63 Q CB 0.013 28.761 28.738 0.016 0.000 0.920 63 Q HN 0.178 nan 8.270 nan 0.000 0.416 64 R N -0.487 119.996 120.500 -0.029 0.000 2.078 64 R HA -0.091 4.249 4.340 0.000 0.000 0.224 64 R C 2.396 178.660 176.300 -0.060 0.000 1.149 64 R CA 1.523 57.599 56.100 -0.040 0.000 0.916 64 R CB -1.075 29.207 30.300 -0.030 0.000 0.821 64 R HN 0.469 nan 8.270 nan 0.000 0.434 65 I N 0.873 121.405 120.570 -0.063 0.000 2.381 65 I HA -0.251 3.920 4.170 0.000 0.000 0.255 65 I C 2.169 178.218 176.117 -0.114 0.000 1.140 65 I CA 1.335 62.587 61.300 -0.080 0.000 1.404 65 I CB -0.796 37.154 38.000 -0.082 0.000 1.075 65 I HN 0.117 nan 8.210 nan 0.000 0.433 66 L N 1.731 122.873 121.223 -0.134 0.000 1.982 66 L HA 0.116 4.456 4.340 0.000 0.000 0.206 66 L C 2.642 179.414 176.870 -0.163 0.000 1.078 66 L CA 2.230 56.952 54.840 -0.197 0.000 0.749 66 L CB -1.580 40.347 42.059 -0.219 0.000 0.894 66 L HN 0.241 nan 8.230 nan 0.000 0.436 67 A N -0.159 122.588 122.820 -0.123 0.000 1.881 67 A HA -0.346 3.974 4.320 0.000 0.000 0.219 67 A C 2.266 179.792 177.584 -0.097 0.000 1.215 67 A CA 2.726 54.703 52.037 -0.099 0.000 0.648 67 A CB -0.902 18.059 19.000 -0.066 0.000 0.832 67 A HN 0.512 nan 8.150 nan 0.000 0.455 68 K N -0.358 119.992 120.400 -0.083 0.000 2.074 68 K HA -0.117 4.203 4.320 0.000 0.000 0.209 68 K C 2.132 178.681 176.600 -0.084 0.000 1.048 68 K CA 1.963 58.204 56.287 -0.078 0.000 0.926 68 K CB -1.108 31.353 32.500 -0.064 0.000 0.713 68 K HN 0.791 nan 8.250 nan 0.000 0.444 69 T N -1.671 112.834 114.554 -0.082 0.000 3.072 69 T HA 0.049 4.399 4.350 0.000 0.000 0.266 69 T C 1.867 176.533 174.700 -0.057 0.000 1.127 69 T CA 0.642 62.710 62.100 -0.053 0.000 1.107 69 T CB -0.272 68.572 68.868 -0.040 0.000 0.910 69 T HN 0.070 nan 8.240 nan 0.000 0.513 70 I N 0.748 121.260 120.570 -0.097 0.000 2.277 70 I HA -0.018 4.152 4.170 0.000 0.000 0.243 70 I C 2.682 178.732 176.117 -0.112 0.000 1.094 70 I CA 0.965 62.205 61.300 -0.101 0.000 1.393 70 I CB -0.210 37.718 38.000 -0.121 0.000 1.078 70 I HN 0.146 nan 8.210 nan 0.000 0.417 71 K N 0.647 120.968 120.400 -0.132 0.000 2.152 71 K HA -0.145 4.175 4.320 0.000 0.000 0.206 71 K C 2.188 178.708 176.600 -0.134 0.000 1.048 71 K CA 1.088 57.273 56.287 -0.170 0.000 0.933 71 K CB -0.107 32.307 32.500 -0.143 0.000 0.721 71 K HN 0.276 nan 8.250 nan 0.000 0.447 72 R N 0.538 120.972 120.500 -0.110 0.000 2.126 72 R HA -0.128 4.212 4.340 0.000 0.000 0.224 72 R C 2.461 178.717 176.300 -0.074 0.000 1.128 72 R CA 1.511 57.534 56.100 -0.128 0.000 0.895 72 R CB -0.739 29.436 30.300 -0.208 0.000 0.817 72 R HN 0.187 nan 8.270 nan 0.000 0.435 73 A N 1.495 124.311 122.820 -0.006 0.000 1.997 73 A HA -0.219 4.101 4.320 0.000 0.000 0.221 73 A C 2.153 179.766 177.584 0.048 0.000 1.172 73 A CA 1.341 53.418 52.037 0.066 0.000 0.645 73 A CB -0.564 18.503 19.000 0.111 0.000 0.813 73 A HN 0.203 nan 8.150 nan 0.000 0.454 74 R N -0.261 120.233 120.500 -0.011 0.000 2.103 74 R HA -0.131 4.209 4.340 0.000 0.000 0.242 74 R C 1.698 178.088 176.300 0.150 0.000 1.142 74 R CA 1.744 57.816 56.100 -0.046 0.000 0.960 74 R CB -0.603 29.513 30.300 -0.307 0.000 0.858 74 R HN 0.683 nan 8.270 nan 0.000 0.439 75 I N 0.784 121.417 120.570 0.106 0.000 3.444 75 I HA -0.129 4.041 4.170 0.000 0.000 0.287 75 I C 0.658 176.848 176.117 0.121 0.000 1.302 75 I CA 0.269 61.676 61.300 0.179 0.000 1.368 75 I CB 0.150 38.197 38.000 0.079 0.000 1.048 75 I HN -0.040 nan 8.210 nan 0.000 0.487 76 L N 0.751 122.036 121.223 0.102 0.000 3.154 76 L HA 0.350 4.690 4.340 0.000 0.000 0.266 76 L C 1.478 178.402 176.870 0.091 0.000 1.300 76 L CA 0.264 55.153 54.840 0.081 0.000 1.028 76 L CB -0.602 41.500 42.059 0.072 0.000 1.412 76 L HN 0.373 nan 8.230 nan 0.000 0.564 77 G N 0.708 109.578 108.800 0.117 0.000 2.219 77 G HA2 -0.329 3.631 3.960 0.000 0.000 0.271 77 G HA3 -0.329 3.631 3.960 0.000 0.000 0.271 77 G C 1.021 175.979 174.900 0.097 0.000 0.991 77 G CA 0.957 46.118 45.100 0.103 0.000 0.685 77 G HN 0.486 nan 8.290 nan 0.000 0.531 78 L N -1.278 120.005 121.223 0.100 0.000 2.592 78 L HA 0.504 4.844 4.340 0.000 0.000 0.227 78 L C 0.808 177.731 176.870 0.088 0.000 1.127 78 L CA 0.238 55.131 54.840 0.088 0.000 0.884 78 L CB 0.203 42.316 42.059 0.091 0.000 1.065 78 L HN 0.188 nan 8.230 nan 0.000 0.457 79 L N 0.145 121.430 121.223 0.104 0.000 2.614 79 L HA 0.370 4.710 4.340 0.000 0.000 0.264 79 L C -2.583 174.369 176.870 0.136 0.000 0.940 79 L CA -1.532 53.362 54.840 0.089 0.000 0.903 79 L CB 2.732 44.813 42.059 0.037 0.000 1.306 79 L HN -0.269 nan 8.230 nan 0.000 0.410 80 P HA 0.040 nan 4.420 nan 0.000 0.260 80 P C 0.280 177.697 177.300 0.195 0.000 1.207 80 P CA 0.086 63.287 63.100 0.168 0.000 0.780 80 P CB 0.159 31.923 31.700 0.106 0.000 0.789 81 F N 1.592 121.553 119.950 0.017 0.000 2.451 81 F HA 0.008 4.535 4.527 0.000 0.000 0.299 81 F C 1.480 177.289 175.800 0.015 0.000 1.101 81 F CA 1.317 59.326 58.000 0.014 0.000 1.436 81 F CB 0.049 39.054 39.000 0.009 0.000 1.074 81 F HN 0.258 nan 8.300 nan 0.000 0.553 82 T N -0.885 113.790 114.554 0.203 0.000 3.066 82 T HA 0.326 4.676 4.350 0.000 0.000 0.358 82 T C -1.876 172.875 174.700 0.086 0.000 1.838 82 T CA -0.911 61.259 62.100 0.117 0.000 1.057 82 T CB 0.570 69.504 68.868 0.109 0.000 1.814 82 T HN 0.286 nan 8.240 nan 0.000 0.515 83 E N 2.070 122.306 120.200 0.061 0.000 2.412 83 E HA 0.690 5.040 4.350 0.000 0.000 0.279 83 E C -1.348 175.273 176.600 0.035 0.000 0.984 83 E CA -1.303 55.124 56.400 0.045 0.000 0.788 83 E CB 1.355 31.081 29.700 0.043 0.000 1.277 83 E HN 0.271 nan 8.360 nan 0.000 0.455 84 K N 0.839 121.256 120.400 0.027 0.000 2.090 84 K HA 0.353 4.673 4.320 0.000 0.000 0.250 84 K C 0.269 176.881 176.600 0.019 0.000 1.004 84 K CA -0.764 55.536 56.287 0.022 0.000 0.919 84 K CB 1.151 33.662 32.500 0.018 0.000 1.045 84 K HN 0.518 nan 8.250 nan 0.000 0.471 85 L N 0.443 121.676 121.223 0.017 0.000 2.348 85 L HA 0.015 4.355 4.340 0.000 0.000 0.200 85 L C -0.206 176.671 176.870 0.012 0.000 1.154 85 L CA 0.615 55.464 54.840 0.014 0.000 0.856 85 L CB 0.399 42.465 42.059 0.012 0.000 1.297 85 L HN 0.302 nan 8.230 nan 0.000 0.550 86 V N 2.144 122.063 119.914 0.009 0.000 3.020 86 V HA 0.387 4.507 4.120 0.000 0.000 0.275 86 V C -0.246 175.851 176.094 0.006 0.000 0.868 86 V CA -0.257 62.048 62.300 0.008 0.000 1.087 86 V CB 0.088 31.916 31.823 0.007 0.000 0.954 86 V HN 0.863 nan 8.190 nan 0.000 0.495 87 R N 1.523 122.026 120.500 0.006 0.000 3.976 87 R HA -0.122 4.218 4.340 0.000 0.000 0.448 87 R C -1.460 174.843 176.300 0.004 0.000 0.289 87 R CA 0.664 56.767 56.100 0.005 0.000 1.411 87 R CB -0.023 30.280 30.300 0.004 0.000 1.199 87 R HN 0.582 nan 8.270 nan 0.000 0.493 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543