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 3o62_1_B DATA FIRST_RESID 23 DATA SEQUENCE RDNIQGITKP AIRRLARRGG VKRISGLIYE ETRGVLKVFL ENVIRDAVTY DATA SEQUENCE TEHAKRKTVT AMDVVYALKR QGRTLYGFGG 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.303 176.300 0.005 0.000 0.893 23 R CA 0.000 56.103 56.100 0.005 0.000 0.921 23 R CB 0.000 30.302 30.300 0.004 0.000 0.687 24 D N 1.645 122.049 120.400 0.007 0.000 2.699 24 D HA -0.144 4.496 4.640 0.000 0.000 0.239 24 D C 0.153 176.458 176.300 0.008 0.000 1.136 24 D CA 0.980 54.985 54.000 0.008 0.000 0.668 24 D CB -0.506 40.298 40.800 0.007 0.000 1.060 24 D HN 0.678 nan 8.370 nan 0.000 0.429 25 N N -0.052 118.653 118.700 0.008 0.000 2.453 25 N HA -0.072 4.668 4.740 0.000 0.000 0.183 25 N C 1.802 177.318 175.510 0.011 0.000 1.041 25 N CA 0.026 53.081 53.050 0.008 0.000 0.900 25 N CB 0.130 38.622 38.487 0.009 0.000 0.961 25 N HN 0.385 nan 8.380 nan 0.000 0.443 26 I N 1.492 122.071 120.570 0.014 0.000 2.394 26 I HA -0.142 4.028 4.170 0.000 0.000 0.251 26 I C 1.553 177.681 176.117 0.017 0.000 1.136 26 I CA 1.187 62.498 61.300 0.019 0.000 1.425 26 I CB -0.357 37.656 38.000 0.022 0.000 1.079 26 I HN 0.092 nan 8.210 nan 0.000 0.425 27 Q N -0.287 119.520 119.800 0.012 0.000 2.432 27 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 27 Q C 2.013 178.013 176.000 0.000 0.000 0.945 27 Q CA 0.820 56.627 55.803 0.008 0.000 0.924 27 Q CB -0.281 28.460 28.738 0.005 0.000 1.016 27 Q HN 0.515 nan 8.270 nan 0.000 0.503 28 G N 0.542 109.343 108.800 0.002 0.000 2.534 28 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 28 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 28 G C 0.770 175.668 174.900 -0.002 0.000 1.128 28 G CA -0.109 44.990 45.100 -0.001 0.000 0.784 28 G HN 0.170 nan 8.290 nan 0.000 0.542 29 I N 3.630 124.201 120.570 0.003 0.000 2.357 29 I HA 0.083 4.253 4.170 0.000 0.000 0.300 29 I C 1.018 177.132 176.117 -0.004 0.000 1.159 29 I CA -0.566 60.737 61.300 0.004 0.000 1.339 29 I CB -1.078 36.930 38.000 0.014 0.000 1.458 29 I HN -0.002 nan 8.210 nan 0.000 0.577 30 T N 2.363 116.906 114.554 -0.017 0.000 2.940 30 T HA 0.017 4.367 4.350 0.000 0.000 0.309 30 T C 1.334 175.994 174.700 -0.067 0.000 1.056 30 T CA -0.489 61.586 62.100 -0.042 0.000 1.137 30 T CB 1.502 70.346 68.868 -0.041 0.000 0.976 30 T HN 0.557 nan 8.240 nan 0.000 0.547 31 K N 2.690 123.006 120.400 -0.140 0.000 2.074 31 K HA -0.116 4.204 4.320 0.000 0.000 0.209 31 K C -0.724 175.741 176.600 -0.225 0.000 1.048 31 K CA 1.589 57.695 56.287 -0.302 0.000 0.926 31 K CB -1.210 30.973 32.500 -0.528 0.000 0.713 31 K HN 0.554 nan 8.250 nan 0.000 0.444 32 P HA -0.128 nan 4.420 nan 0.000 0.215 32 P C 1.274 178.561 177.300 -0.022 0.000 1.157 32 P CA 1.818 64.876 63.100 -0.070 0.000 0.863 32 P CB -0.251 31.415 31.700 -0.056 0.000 0.787 33 A N 0.002 122.810 122.820 -0.020 0.000 1.948 33 A HA -0.210 4.110 4.320 0.000 0.000 0.220 33 A C 2.390 179.985 177.584 0.019 0.000 1.177 33 A CA 1.783 53.819 52.037 -0.001 0.000 0.636 33 A CB -1.706 17.291 19.000 -0.004 0.000 0.815 33 A HN 0.141 nan 8.150 nan 0.000 0.449 34 I N -0.248 120.345 120.570 0.039 0.000 2.113 34 I HA -0.336 3.834 4.170 0.000 0.000 0.238 34 I C 2.768 178.954 176.117 0.115 0.000 1.070 34 I CA 2.041 63.400 61.300 0.097 0.000 1.332 34 I CB -0.396 37.731 38.000 0.212 0.000 1.044 34 I HN 0.530 nan 8.210 nan 0.000 0.402 35 R N 1.293 121.880 120.500 0.145 0.000 2.115 35 R HA -0.106 4.234 4.340 0.000 0.000 0.230 35 R C 2.249 178.587 176.300 0.063 0.000 1.111 35 R CA 1.024 57.206 56.100 0.138 0.000 0.976 35 R CB -0.530 29.872 30.300 0.169 0.000 0.870 35 R HN 0.278 nan 8.270 nan 0.000 0.445 36 R N 0.932 121.455 120.500 0.039 0.000 2.083 36 R HA -0.077 4.263 4.340 0.000 0.000 0.237 36 R C 2.441 178.750 176.300 0.015 0.000 1.137 36 R CA 1.826 57.938 56.100 0.020 0.000 0.951 36 R CB -0.653 29.654 30.300 0.011 0.000 0.851 36 R HN 0.268 nan 8.270 nan 0.000 0.434 37 L N 0.378 121.610 121.223 0.015 0.000 2.046 37 L HA -0.189 4.151 4.340 0.000 0.000 0.208 37 L C 2.763 179.633 176.870 0.001 0.000 1.077 37 L CA 1.301 56.142 54.840 0.002 0.000 0.747 37 L CB -0.607 41.448 42.059 -0.006 0.000 0.896 37 L HN 0.262 nan 8.230 nan 0.000 0.432 38 A N -0.236 122.592 122.820 0.014 0.000 1.877 38 A HA -0.195 4.125 4.320 0.000 0.000 0.216 38 A C 2.352 179.938 177.584 0.004 0.000 1.186 38 A CA 1.286 53.327 52.037 0.006 0.000 0.620 38 A CB -0.411 18.599 19.000 0.017 0.000 0.822 38 A HN 0.239 nan 8.150 nan 0.000 0.443 39 R N -0.469 120.039 120.500 0.012 0.000 2.096 39 R HA -0.170 4.170 4.340 0.000 0.000 0.240 39 R C 2.231 178.532 176.300 0.001 0.000 1.139 39 R CA 1.759 57.864 56.100 0.008 0.000 0.952 39 R CB -0.900 29.407 30.300 0.012 0.000 0.854 39 R HN 0.674 nan 8.270 nan 0.000 0.436 40 R N 0.246 120.746 120.500 -0.000 0.000 2.211 40 R HA -0.108 4.232 4.340 0.000 0.000 0.240 40 R C 1.939 178.234 176.300 -0.008 0.000 1.144 40 R CA 1.521 57.618 56.100 -0.004 0.000 0.992 40 R CB -0.398 29.899 30.300 -0.005 0.000 0.869 40 R HN 0.350 nan 8.270 nan 0.000 0.462 41 G N -1.249 107.545 108.800 -0.010 0.000 2.712 41 G HA2 0.101 4.061 3.960 0.000 0.000 0.212 41 G HA3 0.101 4.061 3.960 0.000 0.000 0.212 41 G C 0.665 175.558 174.900 -0.011 0.000 1.142 41 G CA 0.388 45.480 45.100 -0.014 0.000 0.789 41 G HN 0.517 nan 8.290 nan 0.000 0.535 42 G N -1.117 107.678 108.800 -0.008 0.000 2.270 42 G HA2 -0.117 3.843 3.960 0.000 0.000 0.224 42 G HA3 -0.117 3.843 3.960 0.000 0.000 0.224 42 G C -0.243 174.652 174.900 -0.007 0.000 1.079 42 G CA -0.156 44.940 45.100 -0.007 0.000 0.807 42 G HN 0.643 nan 8.290 nan 0.000 0.492 43 V N 1.213 121.124 119.914 -0.005 0.000 2.370 43 V HA 0.468 4.588 4.120 0.000 0.000 0.279 43 V C 1.297 177.390 176.094 -0.001 0.000 1.029 43 V CA -0.190 62.106 62.300 -0.007 0.000 0.870 43 V CB 1.645 33.462 31.823 -0.010 0.000 0.984 43 V HN 0.319 nan 8.190 nan 0.000 0.451 44 K N 4.175 124.573 120.400 -0.004 0.000 2.108 44 K HA 0.259 4.579 4.320 0.000 0.000 0.204 44 K C 0.541 177.143 176.600 0.002 0.000 1.036 44 K CA 0.702 56.989 56.287 0.000 0.000 0.965 44 K CB 0.424 32.923 32.500 -0.002 0.000 0.804 44 K HN 0.481 nan 8.250 nan 0.000 0.454 45 R N 0.796 121.293 120.500 -0.005 0.000 2.494 45 R HA 0.409 4.749 4.340 0.000 0.000 0.305 45 R C -0.898 175.388 176.300 -0.022 0.000 0.959 45 R CA -0.672 55.425 56.100 -0.005 0.000 0.864 45 R CB 1.442 31.737 30.300 -0.007 0.000 1.159 45 R HN -0.005 nan 8.270 nan 0.000 0.446 46 I N 0.841 121.400 120.570 -0.018 0.000 2.447 46 I HA 0.186 4.356 4.170 0.000 0.000 0.287 46 I C 0.448 176.508 176.117 -0.096 0.000 1.023 46 I CA -0.305 60.950 61.300 -0.075 0.000 1.083 46 I CB 1.897 39.873 38.000 -0.040 0.000 1.245 46 I HN 0.422 nan 8.210 nan 0.000 0.434 47 S N 3.206 118.804 115.700 -0.171 0.000 2.614 47 S HA 0.432 4.902 4.470 0.000 0.000 0.265 47 S C 1.453 175.923 174.600 -0.217 0.000 1.303 47 S CA 0.135 58.254 58.200 -0.136 0.000 1.000 47 S CB 1.092 64.226 63.200 -0.111 0.000 0.935 47 S HN 0.875 nan 8.310 nan 0.000 0.551 48 G N 2.001 110.791 108.800 -0.016 0.000 2.448 48 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 48 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 48 G C 1.203 176.143 174.900 0.066 0.000 1.135 48 G CA 0.434 45.622 45.100 0.147 0.000 0.784 48 G HN 0.662 nan 8.290 nan 0.000 0.543 49 L N 0.508 121.710 121.223 -0.036 0.000 2.141 49 L HA -0.017 4.323 4.340 0.000 0.000 0.209 49 L C 2.711 179.527 176.870 -0.091 0.000 1.094 49 L CA 0.109 54.928 54.840 -0.035 0.000 0.763 49 L CB -0.352 41.686 42.059 -0.036 0.000 0.908 49 L HN 0.085 nan 8.230 nan 0.000 0.437 50 I N -0.169 120.258 120.570 -0.238 0.000 2.087 50 I HA -0.356 3.814 4.170 0.000 0.000 0.240 50 I C 2.674 178.661 176.117 -0.216 0.000 1.054 50 I CA 2.091 63.212 61.300 -0.299 0.000 1.311 50 I CB -1.136 36.567 38.000 -0.495 0.000 1.024 50 I HN 0.216 nan 8.210 nan 0.000 0.402 51 Y N 1.134 121.430 120.300 -0.005 0.000 2.181 51 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 51 Y C 2.647 178.545 175.900 -0.004 0.000 1.179 51 Y CA 1.173 59.270 58.100 -0.006 0.000 1.179 51 Y CB -0.811 37.647 38.460 -0.005 0.000 0.973 51 Y HN 0.261 nan 8.280 nan 0.000 0.519 52 E N 0.105 120.379 120.200 0.123 0.000 2.016 52 E HA -0.181 4.169 4.350 0.000 0.000 0.190 52 E C 2.191 178.812 176.600 0.037 0.000 0.985 52 E CA 1.100 57.542 56.400 0.071 0.000 0.802 52 E CB -0.363 29.370 29.700 0.054 0.000 0.762 52 E HN 0.411 nan 8.360 nan 0.000 0.448 53 E N 0.625 120.831 120.200 0.009 0.000 2.086 53 E HA -0.194 4.156 4.350 0.000 0.000 0.205 53 E C 2.003 178.604 176.600 0.002 0.000 1.027 53 E CA 2.304 58.702 56.400 -0.003 0.000 0.830 53 E CB -0.488 29.196 29.700 -0.027 0.000 0.751 53 E HN 0.129 nan 8.360 nan 0.000 0.456 54 T N 0.339 114.891 114.554 -0.003 0.000 2.570 54 T HA -0.242 4.108 4.350 0.000 0.000 0.266 54 T C 1.881 176.592 174.700 0.019 0.000 1.071 54 T CA 1.965 64.067 62.100 0.003 0.000 1.172 54 T CB -0.387 68.490 68.868 0.015 0.000 0.864 54 T HN 0.223 nan 8.240 nan 0.000 0.421 55 R N 0.336 120.859 120.500 0.038 0.000 2.119 55 R HA -0.132 4.208 4.340 0.000 0.000 0.246 55 R C 2.793 179.115 176.300 0.036 0.000 1.146 55 R CA 1.491 57.614 56.100 0.039 0.000 0.962 55 R CB -0.933 29.395 30.300 0.046 0.000 0.863 55 R HN 0.514 nan 8.270 nan 0.000 0.442 56 G N 0.448 109.268 108.800 0.032 0.000 2.511 56 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 56 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 56 G C 1.468 176.393 174.900 0.042 0.000 1.218 56 G CA 1.156 46.275 45.100 0.033 0.000 0.788 56 G HN 0.168 nan 8.290 nan 0.000 0.560 57 V N 1.073 121.010 119.914 0.037 0.000 2.282 57 V HA -0.219 3.901 4.120 0.000 0.000 0.249 57 V C 2.740 178.885 176.094 0.086 0.000 1.057 57 V CA 1.924 64.255 62.300 0.052 0.000 1.032 57 V CB -0.750 31.088 31.823 0.025 0.000 0.645 57 V HN 0.365 nan 8.190 nan 0.000 0.447 58 L N 0.339 121.594 121.223 0.053 0.000 1.990 58 L HA -0.226 4.114 4.340 0.000 0.000 0.213 58 L C 2.469 179.421 176.870 0.137 0.000 1.072 58 L CA 2.452 57.333 54.840 0.068 0.000 0.755 58 L CB -0.832 41.240 42.059 0.023 0.000 0.889 58 L HN 0.280 nan 8.230 nan 0.000 0.432 59 K N -0.805 119.650 120.400 0.090 0.000 2.001 59 K HA -0.212 4.108 4.320 0.000 0.000 0.214 59 K C 1.933 178.590 176.600 0.094 0.000 1.050 59 K CA 2.606 58.941 56.287 0.080 0.000 0.934 59 K CB -0.433 32.098 32.500 0.052 0.000 0.718 59 K HN 0.306 nan 8.250 nan 0.000 0.443 60 V N 1.319 121.288 119.914 0.091 0.000 2.250 60 V HA -0.298 3.822 4.120 0.000 0.000 0.250 60 V C 2.143 178.300 176.094 0.105 0.000 1.060 60 V CA 2.334 64.683 62.300 0.081 0.000 1.030 60 V CB -0.691 31.178 31.823 0.075 0.000 0.643 60 V HN 0.370 nan 8.190 nan 0.000 0.445 61 F N 0.219 120.172 119.950 0.005 0.000 2.011 61 F HA -0.259 4.269 4.527 0.000 0.000 0.296 61 F C 2.195 177.998 175.800 0.005 0.000 1.144 61 F CA 2.134 60.138 58.000 0.006 0.000 1.185 61 F CB -0.503 38.500 39.000 0.006 0.000 0.961 61 F HN -0.001 nan 8.300 nan 0.000 0.485 62 L N 0.194 121.567 121.223 0.250 0.000 1.978 62 L HA -0.317 4.023 4.340 0.000 0.000 0.218 62 L C 2.447 179.313 176.870 -0.007 0.000 1.075 62 L CA 2.097 57.005 54.840 0.114 0.000 0.767 62 L CB -1.040 41.104 42.059 0.141 0.000 0.890 62 L HN 0.277 nan 8.230 nan 0.000 0.434 63 E N 0.052 120.258 120.200 0.010 0.000 2.055 63 E HA -0.302 4.048 4.350 0.000 0.000 0.209 63 E C 1.910 178.477 176.600 -0.054 0.000 1.036 63 E CA 2.128 58.520 56.400 -0.013 0.000 0.849 63 E CB -0.300 29.400 29.700 -0.000 0.000 0.767 63 E HN 0.481 nan 8.360 nan 0.000 0.461 64 N N 0.046 118.694 118.700 -0.086 0.000 2.061 64 N HA -0.158 4.582 4.740 0.000 0.000 0.193 64 N C 1.815 177.234 175.510 -0.152 0.000 1.030 64 N CA 1.203 54.181 53.050 -0.120 0.000 0.856 64 N CB -0.459 37.941 38.487 -0.145 0.000 1.023 64 N HN -0.012 nan 8.380 nan 0.000 0.424 65 V N 1.184 120.958 119.914 -0.234 0.000 2.229 65 V HA -0.177 3.943 4.120 0.000 0.000 0.243 65 V C 2.151 178.190 176.094 -0.092 0.000 1.042 65 V CA 1.439 63.614 62.300 -0.209 0.000 1.000 65 V CB -0.625 31.014 31.823 -0.307 0.000 0.637 65 V HN 0.232 nan 8.190 nan 0.000 0.446 66 I N -0.055 120.474 120.570 -0.068 0.000 2.185 66 I HA -0.350 3.820 4.170 0.000 0.000 0.246 66 I C 2.725 178.829 176.117 -0.022 0.000 1.088 66 I CA 2.219 63.502 61.300 -0.028 0.000 1.347 66 I CB -0.552 37.439 38.000 -0.015 0.000 1.041 66 I HN 0.288 nan 8.210 nan 0.000 0.415 67 R N 1.148 121.626 120.500 -0.037 0.000 2.115 67 R HA -0.259 4.081 4.340 0.000 0.000 0.239 67 R C 1.880 178.152 176.300 -0.047 0.000 1.133 67 R CA 2.621 58.698 56.100 -0.039 0.000 0.935 67 R CB -0.344 29.927 30.300 -0.047 0.000 0.853 67 R HN 0.299 nan 8.270 nan 0.000 0.433 68 D N -0.001 120.367 120.400 -0.054 0.000 2.144 68 D HA -0.074 4.566 4.640 0.000 0.000 0.200 68 D C 1.789 178.086 176.300 -0.004 0.000 0.978 68 D CA 1.436 55.392 54.000 -0.073 0.000 0.833 68 D CB -0.350 40.424 40.800 -0.043 0.000 0.961 68 D HN 0.453 nan 8.370 nan 0.000 0.470 69 A N 0.570 123.431 122.820 0.068 0.000 1.883 69 A HA -0.168 4.153 4.320 0.000 0.000 0.217 69 A C 2.494 180.164 177.584 0.142 0.000 1.186 69 A CA 1.445 53.571 52.037 0.148 0.000 0.624 69 A CB -0.854 18.181 19.000 0.058 0.000 0.822 69 A HN 0.155 nan 8.150 nan 0.000 0.444 70 V N -0.108 119.841 119.914 0.059 0.000 2.427 70 V HA -0.215 3.905 4.120 0.000 0.000 0.248 70 V C 2.697 178.819 176.094 0.046 0.000 1.051 70 V CA 2.362 64.691 62.300 0.050 0.000 1.048 70 V CB -1.279 30.555 31.823 0.019 0.000 0.666 70 V HN 0.636 nan 8.190 nan 0.000 0.456 71 T N -0.682 113.859 114.554 -0.022 0.000 2.760 71 T HA -0.256 4.094 4.350 0.000 0.000 0.269 71 T C 1.689 176.347 174.700 -0.070 0.000 1.047 71 T CA 2.061 64.105 62.100 -0.094 0.000 1.139 71 T CB -0.368 68.366 68.868 -0.223 0.000 0.855 71 T HN 0.480 nan 8.240 nan 0.000 0.471 72 Y N 1.613 121.956 120.300 0.071 0.000 2.153 72 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 72 Y C 3.025 179.002 175.900 0.127 0.000 1.127 72 Y CA 0.771 58.937 58.100 0.109 0.000 1.131 72 Y CB -1.250 37.295 38.460 0.140 0.000 0.995 72 Y HN 0.135 nan 8.280 nan 0.000 0.505 73 T N -0.111 114.595 114.554 0.253 0.000 2.624 73 T HA -0.307 4.043 4.350 0.000 0.000 0.268 73 T C 1.793 176.568 174.700 0.125 0.000 1.041 73 T CA 1.891 64.084 62.100 0.154 0.000 1.159 73 T CB -0.416 68.509 68.868 0.094 0.000 0.863 73 T HN 0.399 nan 8.240 nan 0.000 0.434 74 E N 0.000 120.263 120.200 0.104 0.000 2.070 74 E HA -0.271 4.079 4.350 0.000 0.000 0.197 74 E C 2.210 178.860 176.600 0.084 0.000 1.004 74 E CA 1.248 57.690 56.400 0.071 0.000 0.805 74 E CB -0.170 29.559 29.700 0.047 0.000 0.744 74 E HN 0.589 nan 8.360 nan 0.000 0.451 75 H N -0.361 118.740 119.070 0.052 0.000 2.387 75 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 75 H C 1.642 177.010 175.328 0.067 0.000 1.090 75 H CA 1.446 57.527 56.048 0.055 0.000 1.332 75 H CB 0.037 29.841 29.762 0.070 0.000 1.386 75 H HN 0.258 nan 8.280 nan 0.000 0.516 76 A N 0.883 123.815 122.820 0.187 0.000 2.216 76 A HA -0.060 4.260 4.320 0.000 0.000 0.214 76 A C 1.195 178.796 177.584 0.028 0.000 1.160 76 A CA 0.905 53.020 52.037 0.130 0.000 0.725 76 A CB -0.318 18.775 19.000 0.156 0.000 0.784 76 A HN 0.573 nan 8.150 nan 0.000 0.472 77 K N -1.612 118.783 120.400 -0.009 0.000 3.160 77 K HA -0.172 4.148 4.320 0.000 0.000 0.280 77 K C -0.242 176.362 176.600 0.007 0.000 1.154 77 K CA 0.970 57.245 56.287 -0.020 0.000 0.822 77 K CB -1.194 31.282 32.500 -0.041 0.000 1.239 77 K HN 0.642 nan 8.250 nan 0.000 0.489 78 R N 0.396 120.913 120.500 0.028 0.000 2.668 78 R HA 0.308 4.648 4.340 0.000 0.000 0.279 78 R C 0.845 177.162 176.300 0.028 0.000 0.976 78 R CA -0.729 55.389 56.100 0.030 0.000 0.978 78 R CB 1.107 31.434 30.300 0.044 0.000 1.133 78 R HN 0.021 nan 8.270 nan 0.000 0.484 79 K N 0.003 120.415 120.400 0.021 0.000 2.355 79 K HA 0.130 4.450 4.320 0.000 0.000 0.198 79 K C -0.476 176.134 176.600 0.017 0.000 1.039 79 K CA 0.472 56.770 56.287 0.017 0.000 1.075 79 K CB 0.834 33.340 32.500 0.011 0.000 0.870 79 K HN 0.443 nan 8.250 nan 0.000 0.540 80 T N 1.021 115.586 114.554 0.019 0.000 2.779 80 T HA 0.264 4.614 4.350 0.000 0.000 0.280 80 T C -0.606 174.104 174.700 0.017 0.000 0.987 80 T CA -0.606 61.503 62.100 0.014 0.000 0.966 80 T CB 2.033 70.908 68.868 0.011 0.000 0.933 80 T HN -0.235 nan 8.240 nan 0.000 0.442 81 V N 5.084 125.005 119.914 0.011 0.000 2.427 81 V HA 0.264 4.384 4.120 0.000 0.000 0.268 81 V C 1.234 177.319 176.094 -0.014 0.000 1.046 81 V CA -0.541 61.764 62.300 0.007 0.000 0.970 81 V CB 0.124 31.948 31.823 0.003 0.000 1.001 81 V HN 1.100 nan 8.190 nan 0.000 0.476 82 T N 2.601 117.142 114.554 -0.022 0.000 2.847 82 T HA 0.558 4.908 4.350 0.000 0.000 0.279 82 T C 1.371 176.011 174.700 -0.100 0.000 0.984 82 T CA -0.029 62.041 62.100 -0.050 0.000 0.988 82 T CB 1.721 70.561 68.868 -0.046 0.000 1.040 82 T HN 0.637 nan 8.240 nan 0.000 0.528 83 A N 1.528 124.283 122.820 -0.107 0.000 1.902 83 A HA -0.035 4.285 4.320 0.000 0.000 0.217 83 A C 2.451 179.890 177.584 -0.241 0.000 1.181 83 A CA 1.456 53.403 52.037 -0.150 0.000 0.623 83 A CB -0.903 18.059 19.000 -0.063 0.000 0.818 83 A HN 0.810 nan 8.150 nan 0.000 0.443 84 M N 0.281 119.689 119.600 -0.320 0.000 2.073 84 M HA -0.176 4.304 4.480 0.000 0.000 0.258 84 M C 1.620 177.294 176.300 -1.043 0.000 1.070 84 M CA 1.745 56.600 55.300 -0.742 0.000 1.103 84 M CB -1.761 30.446 32.600 -0.654 0.000 1.321 84 M HN 0.391 nan 8.290 nan 0.000 0.405 85 D N 0.275 120.368 120.400 -0.511 0.000 2.126 85 D HA -0.146 4.494 4.640 0.000 0.000 0.190 85 D C 2.280 178.498 176.300 -0.137 0.000 1.001 85 D CA 1.259 55.140 54.000 -0.199 0.000 0.841 85 D CB -0.644 40.162 40.800 0.011 0.000 0.949 85 D HN 0.172 nan 8.370 nan 0.000 0.446 86 V N 0.731 120.555 119.914 -0.151 0.000 2.332 86 V HA -0.223 3.897 4.120 0.000 0.000 0.248 86 V C 2.616 178.644 176.094 -0.109 0.000 1.055 86 V CA 1.201 63.436 62.300 -0.108 0.000 1.038 86 V CB -0.290 31.446 31.823 -0.145 0.000 0.651 86 V HN 0.062 nan 8.190 nan 0.000 0.450 87 V N -1.259 118.536 119.914 -0.198 0.000 2.323 87 V HA -0.210 3.910 4.120 0.000 0.000 0.244 87 V C 2.234 178.311 176.094 -0.029 0.000 1.041 87 V CA 1.728 63.958 62.300 -0.117 0.000 1.025 87 V CB -0.872 30.876 31.823 -0.126 0.000 0.656 87 V HN 0.506 nan 8.190 nan 0.000 0.451 88 Y N 1.089 121.319 120.300 -0.116 0.000 2.298 88 Y HA -0.184 4.367 4.550 0.001 0.000 0.287 88 Y C 2.502 178.394 175.900 -0.012 0.000 1.164 88 Y CA 0.766 58.746 58.100 -0.200 0.000 1.229 88 Y CB -1.440 36.632 38.460 -0.646 0.000 0.977 88 Y HN 0.221 nan 8.280 nan 0.000 0.538 89 A N -0.074 122.877 122.820 0.218 0.000 1.872 89 A HA -0.069 4.251 4.320 0.000 0.000 0.214 89 A C 2.307 179.955 177.584 0.107 0.000 1.187 89 A CA 1.188 53.369 52.037 0.241 0.000 0.614 89 A CB -1.034 18.074 19.000 0.179 0.000 0.826 89 A HN 0.418 nan 8.150 nan 0.000 0.442 90 L N -0.302 120.959 121.223 0.062 0.000 2.083 90 L HA -0.207 4.133 4.340 0.000 0.000 0.209 90 L C 2.590 179.505 176.870 0.075 0.000 1.083 90 L CA 1.929 56.796 54.840 0.045 0.000 0.752 90 L CB -0.388 41.705 42.059 0.056 0.000 0.899 90 L HN 0.485 nan 8.230 nan 0.000 0.433 91 K N 0.317 120.779 120.400 0.102 0.000 1.991 91 K HA -0.220 4.100 4.320 0.000 0.000 0.212 91 K C 2.339 178.993 176.600 0.090 0.000 1.049 91 K CA 1.462 57.813 56.287 0.107 0.000 0.932 91 K CB -0.091 32.484 32.500 0.125 0.000 0.717 91 K HN 0.127 nan 8.250 nan 0.000 0.441 92 R N 0.169 120.734 120.500 0.108 0.000 2.113 92 R HA -0.172 4.168 4.340 0.000 0.000 0.244 92 R C 2.394 178.723 176.300 0.049 0.000 1.142 92 R CA 1.856 58.009 56.100 0.089 0.000 0.953 92 R CB -0.289 30.087 30.300 0.126 0.000 0.860 92 R HN 0.432 nan 8.270 nan 0.000 0.438 93 Q N -0.791 119.029 119.800 0.034 0.000 2.364 93 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 93 Q C 0.933 176.947 176.000 0.023 0.000 0.977 93 Q CA 1.179 56.982 55.803 0.000 0.000 0.885 93 Q CB 0.133 28.839 28.738 -0.053 0.000 0.941 93 Q HN 0.630 nan 8.270 nan 0.000 0.464 94 G N 1.436 110.262 108.800 0.044 0.000 2.291 94 G HA2 -0.229 3.731 3.960 0.000 0.000 0.271 94 G HA3 -0.229 3.731 3.960 0.000 0.000 0.271 94 G C 0.218 175.156 174.900 0.063 0.000 1.099 94 G CA 0.051 45.181 45.100 0.051 0.000 0.919 94 G HN 0.185 nan 8.290 nan 0.000 0.496 95 R N -0.080 120.465 120.500 0.076 0.000 2.616 95 R HA 0.122 4.462 4.340 0.000 0.000 0.427 95 R C 0.758 177.119 176.300 0.101 0.000 1.030 95 R CA 0.341 56.498 56.100 0.096 0.000 1.133 95 R CB -0.015 30.363 30.300 0.130 0.000 1.444 95 R HN 0.485 nan 8.270 nan 0.000 0.578 96 T N 2.184 116.802 114.554 0.106 0.000 2.216 96 T HA -0.190 4.160 4.350 0.000 0.000 0.176 96 T C 0.163 174.981 174.700 0.197 0.000 1.068 96 T CA 0.684 62.879 62.100 0.158 0.000 1.433 96 T CB -0.034 68.937 68.868 0.173 0.000 0.984 96 T HN 0.046 nan 8.240 nan 0.000 0.431 97 L N 4.440 125.818 121.223 0.258 0.000 2.325 97 L HA 0.629 4.969 4.340 0.000 0.000 0.278 97 L C -1.178 175.985 176.870 0.489 0.000 1.023 97 L CA -0.806 54.221 54.840 0.311 0.000 0.811 97 L CB 1.116 43.321 42.059 0.243 0.000 1.249 97 L HN 0.521 nan 8.230 nan 0.000 0.431 98 Y N 3.182 123.551 120.300 0.116 0.000 2.364 98 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 98 Y C 0.930 176.829 175.900 -0.002 0.000 0.975 98 Y CA -0.987 57.147 58.100 0.056 0.000 1.089 98 Y CB 2.057 40.531 38.460 0.023 0.000 1.192 98 Y HN 0.689 nan 8.280 nan 0.000 0.454 99 G N 1.734 110.533 108.800 -0.002 0.000 2.164 99 G HA2 -0.210 3.750 3.960 0.000 0.000 0.154 99 G HA3 -0.210 3.750 3.960 0.000 0.000 0.154 99 G C -0.247 174.219 174.900 -0.724 0.000 1.014 99 G CA -0.363 44.535 45.100 -0.337 0.000 0.683 99 G HN 0.501 nan 8.290 nan 0.000 0.500 100 F N 0.457 120.403 119.950 -0.007 0.000 2.811 100 F HA 0.474 5.001 4.527 -0.000 0.000 0.342 100 F C 1.567 177.334 175.800 -0.056 0.000 1.203 100 F CA 0.273 58.255 58.000 -0.029 0.000 1.173 100 F CB 1.328 40.310 39.000 -0.029 0.000 1.094 100 F HN 0.754 nan 8.300 nan 0.000 0.510 101 G N 0.608 109.425 108.800 0.029 0.000 2.132 101 G HA2 -0.158 3.802 3.960 0.000 0.000 0.234 101 G HA3 -0.158 3.802 3.960 0.000 0.000 0.234 101 G C 0.617 175.513 174.900 -0.007 0.000 0.989 101 G CA -0.200 44.898 45.100 -0.003 0.000 0.676 101 G HN 0.763 nan 8.290 nan 0.000 0.522 102 G N 0.000 108.801 108.800 0.002 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 45.104 45.100 0.006 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925