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 3n4r_1_D DATA FIRST_RESID 66 DATA SEQUENCE SNAENSEVIK DLYEYLCNVR VHKXXXXXXG LWFDISQGTX XXXXXXXXSI DATA SEQUENCE XDYKLGFXXX XXXXTEVIYA PVLKQRSTEE LYSLQSKLPE YXFETLSFPL DATA SEQUENCE SSLNQFYNKI AKSLN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.607 174.600 0.012 0.000 1.055 66 S CA 0.000 58.207 58.200 0.011 0.000 1.107 66 S CB 0.000 63.206 63.200 0.009 0.000 0.593 67 N N 2.305 121.012 118.700 0.012 0.000 2.166 67 N HA 0.062 4.802 4.740 -0.001 0.000 0.186 67 N C 1.900 177.421 175.510 0.018 0.000 1.019 67 N CA 1.683 54.741 53.050 0.014 0.000 0.856 67 N CB -0.506 37.989 38.487 0.013 0.000 0.993 67 N HN 0.736 nan 8.380 nan 0.000 0.426 68 A N 0.849 123.680 122.820 0.018 0.000 1.902 68 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 68 A C 2.199 179.798 177.584 0.024 0.000 1.181 68 A CA 1.770 53.820 52.037 0.021 0.000 0.623 68 A CB -0.544 18.469 19.000 0.021 0.000 0.818 68 A HN 0.299 nan 8.150 nan 0.000 0.443 69 E N 0.881 121.094 120.200 0.021 0.000 2.077 69 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 69 E C 1.718 178.333 176.600 0.024 0.000 0.989 69 E CA 1.756 58.169 56.400 0.022 0.000 0.800 69 E CB -0.337 29.373 29.700 0.018 0.000 0.746 69 E HN 0.566 nan 8.360 nan 0.000 0.452 70 N N -0.014 118.698 118.700 0.021 0.000 2.104 70 N HA -0.114 4.626 4.740 -0.001 0.000 0.190 70 N C 1.849 177.378 175.510 0.031 0.000 1.024 70 N CA 1.569 54.632 53.050 0.021 0.000 0.853 70 N CB -0.584 37.913 38.487 0.017 0.000 1.008 70 N HN 0.097 nan 8.380 nan 0.000 0.424 71 S N 0.569 116.290 115.700 0.035 0.000 2.402 71 S HA -0.093 4.376 4.470 -0.001 0.000 0.229 71 S C 1.799 176.432 174.600 0.056 0.000 1.021 71 S CA 0.768 58.996 58.200 0.047 0.000 0.974 71 S CB -0.033 63.190 63.200 0.038 0.000 0.800 71 S HN 0.323 nan 8.310 nan 0.000 0.484 72 E N 1.272 121.500 120.200 0.047 0.000 2.107 72 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 72 E C 1.854 178.490 176.600 0.061 0.000 0.982 72 E CA 0.690 57.121 56.400 0.051 0.000 0.809 72 E CB -0.252 29.473 29.700 0.042 0.000 0.756 72 E HN 0.238 nan 8.360 nan 0.000 0.459 73 V N 0.677 120.620 119.914 0.049 0.000 2.427 73 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 73 V C 2.282 178.407 176.094 0.052 0.000 1.051 73 V CA 1.458 63.783 62.300 0.042 0.000 1.048 73 V CB -0.365 31.470 31.823 0.020 0.000 0.666 73 V HN 0.323 nan 8.190 nan 0.000 0.456 74 I N 0.657 121.265 120.570 0.063 0.000 2.315 74 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 74 I C 2.573 178.800 176.117 0.184 0.000 1.117 74 I CA 1.955 63.303 61.300 0.078 0.000 1.404 74 I CB -0.320 37.740 38.000 0.099 0.000 1.071 74 I HN 0.428 nan 8.210 nan 0.000 0.419 75 K N 0.302 120.828 120.400 0.209 0.000 2.228 75 K HA -0.128 4.191 4.320 -0.001 0.000 0.202 75 K C 1.411 178.130 176.600 0.199 0.000 1.051 75 K CA 1.367 57.807 56.287 0.255 0.000 0.960 75 K CB -0.164 32.401 32.500 0.108 0.000 0.743 75 K HN 0.060 nan 8.250 nan 0.000 0.458 76 D N 1.242 121.738 120.400 0.160 0.000 2.123 76 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 76 D C 1.759 178.225 176.300 0.278 0.000 0.992 76 D CA 0.978 55.107 54.000 0.215 0.000 0.833 76 D CB -0.175 40.734 40.800 0.181 0.000 0.954 76 D HN 0.173 nan 8.370 nan 0.000 0.455 77 L N -0.316 120.996 121.223 0.148 0.000 1.994 77 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 77 L C 1.935 178.850 176.870 0.075 0.000 1.071 77 L CA 1.671 56.551 54.840 0.068 0.000 0.745 77 L CB -0.977 41.037 42.059 -0.074 0.000 0.892 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 Y N 0.658 120.988 120.300 0.051 0.000 2.151 78 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 78 Y C 2.617 178.528 175.900 0.018 0.000 1.166 78 Y CA 2.196 60.305 58.100 0.015 0.000 1.163 78 Y CB -0.436 38.010 38.460 -0.024 0.000 0.974 78 Y HN 0.387 nan 8.280 nan 0.000 0.511 79 E N -1.652 118.658 120.200 0.183 0.000 2.072 79 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 79 E C 1.876 178.463 176.600 -0.022 0.000 0.985 79 E CA 1.431 57.852 56.400 0.036 0.000 0.801 79 E CB -0.367 29.300 29.700 -0.054 0.000 0.750 79 E HN 0.539 nan 8.360 nan 0.000 0.452 80 Y N 0.178 120.506 120.300 0.047 0.000 2.337 80 Y HA -0.115 4.434 4.550 -0.001 0.000 0.293 80 Y C 2.143 178.064 175.900 0.035 0.000 1.123 80 Y CA 0.488 58.609 58.100 0.034 0.000 1.201 80 Y CB 0.004 38.474 38.460 0.018 0.000 1.011 80 Y HN 0.065 nan 8.280 nan 0.000 0.545 81 L N -1.256 120.071 121.223 0.173 0.000 2.156 81 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 81 L C 1.462 178.399 176.870 0.112 0.000 1.095 81 L CA 1.719 56.621 54.840 0.104 0.000 0.770 81 L CB -0.394 41.686 42.059 0.035 0.000 0.914 81 L HN 0.246 nan 8.230 nan 0.000 0.439 82 C N -0.647 118.731 119.300 0.129 0.000 3.392 82 C HA 0.363 4.823 4.460 -0.001 0.000 0.301 82 C C 1.009 176.115 174.990 0.194 0.000 1.354 82 C CA -0.348 58.774 59.018 0.173 0.000 1.732 82 C CB -0.925 26.891 27.740 0.126 0.000 2.269 82 C HN 0.666 nan 8.230 nan 0.000 0.673 83 N N 0.370 119.132 118.700 0.104 0.000 2.725 83 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 83 N C -0.682 174.884 175.510 0.094 0.000 1.103 83 N CA 1.082 54.169 53.050 0.062 0.000 0.707 83 N CB -1.058 37.470 38.487 0.067 0.000 1.043 83 N HN 0.497 nan 8.380 nan 0.000 0.553 84 V N -0.246 119.719 119.914 0.085 0.000 2.577 84 V HA 0.580 4.700 4.120 -0.001 0.000 0.303 84 V C -0.253 175.827 176.094 -0.023 0.000 1.042 84 V CA -0.901 61.444 62.300 0.074 0.000 0.872 84 V CB 1.863 33.761 31.823 0.124 0.000 0.998 84 V HN 0.212 nan 8.190 nan 0.000 0.423 85 R N 4.854 125.317 120.500 -0.061 0.000 2.387 85 R HA 0.769 5.109 4.340 -0.001 0.000 0.314 85 R C -1.608 174.552 176.300 -0.233 0.000 0.958 85 R CA -0.413 55.590 56.100 -0.161 0.000 0.846 85 R CB 1.911 32.106 30.300 -0.175 0.000 1.147 85 R HN 0.631 nan 8.270 nan 0.000 0.447 86 V N 4.909 124.668 119.914 -0.258 0.000 2.483 86 V HA 0.270 4.390 4.120 -0.001 0.000 0.295 86 V C 0.340 176.304 176.094 -0.216 0.000 1.035 86 V CA -0.471 61.725 62.300 -0.173 0.000 0.896 86 V CB 1.585 33.310 31.823 -0.163 0.000 0.986 86 V HN 0.893 nan 8.190 nan 0.000 0.447 87 H N 2.791 121.950 119.070 0.147 0.000 2.317 87 H HA 0.414 4.970 4.556 -0.000 0.000 0.291 87 H C 0.135 175.559 175.328 0.159 0.000 0.999 87 H CA 0.340 56.461 56.048 0.121 0.000 1.336 87 H CB 1.005 30.812 29.762 0.075 0.000 1.485 87 H HN 0.483 nan 8.280 nan 0.000 0.597 96 L N -0.508 120.758 121.223 0.072 0.000 2.433 96 L HA 0.710 5.049 4.340 -0.001 0.000 0.275 96 L C -0.588 176.284 176.870 0.004 0.000 1.128 96 L CA -0.181 54.684 54.840 0.042 0.000 0.875 96 L CB -0.795 41.331 42.059 0.111 0.000 1.171 96 L HN 0.508 nan 8.230 nan 0.000 0.463 97 W N 2.948 124.169 121.300 -0.132 0.000 2.785 97 W HA 0.783 5.443 4.660 -0.001 0.000 0.333 97 W C -0.932 175.428 176.519 -0.264 0.000 1.062 97 W CA -0.454 56.841 57.345 -0.084 0.000 1.233 97 W CB 2.289 31.700 29.460 -0.081 0.000 1.413 97 W HN 0.510 nan 8.180 nan 0.000 0.489 98 F N 2.886 123.035 119.950 0.332 0.000 2.529 98 F HA 0.288 4.815 4.527 -0.000 0.000 0.320 98 F C 0.079 175.985 175.800 0.177 0.000 1.118 98 F CA -0.983 57.153 58.000 0.226 0.000 0.915 98 F CB 1.383 40.507 39.000 0.207 0.000 1.161 98 F HN 0.051 nan 8.300 nan 0.000 0.445 99 D N 4.496 125.099 120.400 0.338 0.000 2.308 99 D HA 0.438 5.077 4.640 -0.001 0.000 0.251 99 D C -0.257 176.158 176.300 0.191 0.000 1.127 99 D CA 0.326 54.462 54.000 0.226 0.000 0.876 99 D CB 1.573 42.493 40.800 0.201 0.000 1.176 99 D HN 0.316 nan 8.370 nan 0.000 0.446 100 I N 1.277 121.834 120.570 -0.022 0.000 2.468 100 I HA 0.094 4.264 4.170 -0.001 0.000 0.285 100 I C -0.305 175.724 176.117 -0.147 0.000 1.039 100 I CA -0.501 60.675 61.300 -0.208 0.000 1.074 100 I CB 1.707 39.290 38.000 -0.696 0.000 1.228 100 I HN 0.010 nan 8.210 nan 0.000 0.436 101 S N 6.117 121.828 115.700 0.018 0.000 2.423 101 S HA 0.354 4.824 4.470 -0.001 0.000 0.317 101 S C -0.500 174.144 174.600 0.073 0.000 1.065 101 S CA -0.451 57.795 58.200 0.077 0.000 1.111 101 S CB 0.874 64.160 63.200 0.142 0.000 0.968 101 S HN 0.576 nan 8.310 nan 0.000 0.474 102 Q N 2.247 122.133 119.800 0.143 0.000 2.345 102 Q HA 0.724 5.064 4.340 -0.001 0.000 0.268 102 Q C -0.158 175.912 176.000 0.116 0.000 1.054 102 Q CA -0.476 55.429 55.803 0.170 0.000 0.835 102 Q CB 1.706 30.634 28.738 0.316 0.000 1.339 102 Q HN 0.868 nan 8.270 nan 0.000 0.447 103 G N 0.708 109.551 108.800 0.072 0.000 2.353 103 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.424 103 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.424 103 G C -0.449 174.461 174.900 0.017 0.000 1.320 103 G CA -0.391 44.729 45.100 0.033 0.000 0.995 103 G HN 0.809 nan 8.290 nan 0.000 0.580 118 Y N -1.852 118.532 120.300 0.139 0.000 2.895 118 Y HA 0.655 5.204 4.550 -0.001 0.000 0.339 118 Y C -1.572 174.427 175.900 0.164 0.000 1.363 118 Y CA -1.069 57.103 58.100 0.120 0.000 1.085 118 Y CB 1.420 40.010 38.460 0.216 0.000 1.500 118 Y HN 0.048 nan 8.280 nan 0.000 0.442 119 K N 1.332 121.898 120.400 0.277 0.000 2.426 119 K HA 0.692 5.012 4.320 -0.001 0.000 0.251 119 K C -1.827 174.981 176.600 0.347 0.000 0.941 119 K CA -0.838 55.632 56.287 0.304 0.000 0.808 119 K CB 2.779 35.503 32.500 0.374 0.000 1.265 119 K HN 0.630 nan 8.250 nan 0.000 0.432 120 L N 1.423 122.770 121.223 0.206 0.000 2.356 120 L HA 0.548 4.887 4.340 -0.001 0.000 0.277 120 L C 0.067 176.418 176.870 -0.864 0.000 0.996 120 L CA -0.841 53.863 54.840 -0.228 0.000 0.822 120 L CB 2.052 44.008 42.059 -0.171 0.000 1.256 120 L HN 0.751 nan 8.230 nan 0.000 0.413 121 G N 2.178 110.085 108.800 -1.489 0.000 2.415 121 G HA2 0.703 4.662 3.960 -0.001 0.000 0.327 121 G HA3 0.703 4.662 3.960 -0.001 0.000 0.327 121 G C -1.197 172.944 174.900 -1.264 0.000 1.182 121 G CA -0.231 43.680 45.100 -1.981 0.000 0.924 121 G HN 0.286 nan 8.290 nan 0.000 0.470 131 E N 1.515 121.722 120.200 0.012 0.000 2.175 131 E HA 0.609 4.959 4.350 -0.001 0.000 0.278 131 E C -0.455 176.065 176.600 -0.132 0.000 0.969 131 E CA -0.585 55.785 56.400 -0.051 0.000 0.796 131 E CB 1.999 31.656 29.700 -0.073 0.000 1.104 131 E HN 0.535 nan 8.360 nan 0.000 0.395 132 V N 3.742 123.494 119.914 -0.270 0.000 2.612 132 V HA 0.478 4.598 4.120 -0.001 0.000 0.301 132 V C 0.389 176.015 176.094 -0.779 0.000 1.046 132 V CA -0.737 61.238 62.300 -0.541 0.000 0.946 132 V CB 1.519 33.062 31.823 -0.466 0.000 1.003 132 V HN 0.536 nan 8.190 nan 0.000 0.459 133 I N 3.413 123.538 120.570 -0.743 0.000 2.411 133 I HA 0.343 4.513 4.170 -0.001 0.000 0.284 133 I C -1.276 174.609 176.117 -0.387 0.000 1.012 133 I CA -0.562 60.412 61.300 -0.544 0.000 1.119 133 I CB 1.451 39.230 38.000 -0.368 0.000 1.261 133 I HN 0.702 nan 8.210 nan 0.000 0.448 134 Y N 7.482 127.535 120.300 -0.412 0.000 2.320 134 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 134 Y C -0.528 175.404 175.900 0.053 0.000 1.055 134 Y CA -0.711 57.322 58.100 -0.112 0.000 1.143 134 Y CB 1.321 39.700 38.460 -0.134 0.000 1.193 134 Y HN 0.546 nan 8.280 nan 0.000 0.477 135 A N 8.093 130.569 122.820 -0.573 0.000 2.375 135 A HA 0.623 4.943 4.320 -0.001 0.000 0.295 135 A C -3.093 174.165 177.584 -0.543 0.000 1.066 135 A CA -1.980 49.773 52.037 -0.473 0.000 0.722 135 A CB 0.976 19.933 19.000 -0.072 0.000 1.206 135 A HN 0.590 nan 8.150 nan 0.000 0.435 136 P HA 0.240 nan 4.420 nan 0.000 0.268 136 P C -0.395 176.891 177.300 -0.023 0.000 1.205 136 P CA 0.056 63.049 63.100 -0.180 0.000 0.771 136 P CB 0.907 32.570 31.700 -0.060 0.000 0.858 137 V N 4.660 124.614 119.914 0.067 0.000 2.235 137 V HA 0.185 4.304 4.120 -0.001 0.000 0.266 137 V C 0.042 176.178 176.094 0.070 0.000 1.055 137 V CA -0.343 61.991 62.300 0.057 0.000 0.844 137 V CB -0.147 31.712 31.823 0.060 0.000 1.097 137 V HN 0.307 nan 8.190 nan 0.000 0.453 138 L N 2.810 124.076 121.223 0.071 0.000 2.371 138 L HA 0.641 4.981 4.340 -0.001 0.000 0.262 138 L C 0.627 177.534 176.870 0.061 0.000 1.054 138 L CA -0.111 54.781 54.840 0.087 0.000 0.924 138 L CB 0.115 42.261 42.059 0.145 0.000 1.295 138 L HN 0.533 nan 8.230 nan 0.000 0.441 139 K N -0.377 120.048 120.400 0.041 0.000 2.589 139 K HA 0.242 4.562 4.320 -0.001 0.000 0.218 139 K C 0.611 177.222 176.600 0.019 0.000 1.468 139 K CA -0.375 55.927 56.287 0.024 0.000 1.002 139 K CB 0.372 32.877 32.500 0.008 0.000 1.200 139 K HN 0.274 nan 8.250 nan 0.000 0.614 140 Q N 0.778 120.592 119.800 0.023 0.000 2.217 140 Q HA 0.247 4.586 4.340 -0.001 0.000 0.217 140 Q C -0.171 175.847 176.000 0.029 0.000 0.844 140 Q CA 0.101 55.915 55.803 0.019 0.000 0.957 140 Q CB 0.804 29.549 28.738 0.010 0.000 1.127 140 Q HN 0.107 nan 8.270 nan 0.000 0.503 141 R N 1.520 122.046 120.500 0.043 0.000 2.490 141 R HA 0.275 4.614 4.340 -0.001 0.000 0.280 141 R C 0.517 176.843 176.300 0.043 0.000 1.077 141 R CA -0.028 56.102 56.100 0.051 0.000 1.065 141 R CB 0.542 30.887 30.300 0.075 0.000 1.003 141 R HN 0.106 nan 8.270 nan 0.000 0.470 142 S N -0.468 115.255 115.700 0.038 0.000 2.646 142 S HA 0.067 4.537 4.470 -0.001 0.000 0.276 142 S C 1.534 176.153 174.600 0.031 0.000 1.222 142 S CA -0.143 58.075 58.200 0.029 0.000 1.014 142 S CB 1.282 64.496 63.200 0.023 0.000 0.991 142 S HN 0.668 nan 8.310 nan 0.000 0.533 143 T N -0.355 114.212 114.554 0.022 0.000 2.714 143 T HA -0.286 4.064 4.350 -0.001 0.000 0.268 143 T C 1.263 175.973 174.700 0.017 0.000 1.036 143 T CA 2.000 64.109 62.100 0.016 0.000 1.148 143 T CB -1.024 67.848 68.868 0.007 0.000 0.856 143 T HN 0.785 nan 8.240 nan 0.000 0.462 144 E N 1.253 121.463 120.200 0.018 0.000 2.015 144 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 144 E C 2.523 179.140 176.600 0.029 0.000 0.991 144 E CA 1.452 57.864 56.400 0.018 0.000 0.802 144 E CB -0.226 29.484 29.700 0.016 0.000 0.759 144 E HN 0.694 nan 8.360 nan 0.000 0.447 145 E N 0.867 121.089 120.200 0.036 0.000 2.085 145 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 145 E C 2.209 178.853 176.600 0.073 0.000 0.994 145 E CA 0.867 57.296 56.400 0.050 0.000 0.801 145 E CB -0.135 29.595 29.700 0.050 0.000 0.743 145 E HN 0.221 nan 8.360 nan 0.000 0.453 146 L N -0.266 121.001 121.223 0.074 0.000 2.141 146 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 146 L C 2.938 179.850 176.870 0.070 0.000 1.094 146 L CA 1.535 56.437 54.840 0.104 0.000 0.763 146 L CB -0.673 41.431 42.059 0.075 0.000 0.908 146 L HN 0.344 nan 8.230 nan 0.000 0.437 147 Y N -0.373 119.947 120.300 0.032 0.000 2.243 147 Y HA -0.188 4.361 4.550 -0.001 0.000 0.293 147 Y C 2.834 178.749 175.900 0.025 0.000 1.124 147 Y CA 1.331 59.434 58.100 0.005 0.000 1.159 147 Y CB -1.071 37.387 38.460 -0.003 0.000 1.008 147 Y HN 0.393 nan 8.280 nan 0.000 0.527 148 S N -0.109 115.615 115.700 0.039 0.000 2.368 148 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 148 S C 1.991 176.630 174.600 0.066 0.000 1.030 148 S CA 1.483 59.707 58.200 0.040 0.000 0.999 148 S CB -1.013 62.207 63.200 0.034 0.000 0.844 148 S HN 0.635 nan 8.310 nan 0.000 0.459 149 L N 1.264 122.555 121.223 0.112 0.000 2.093 149 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 149 L C 3.156 180.210 176.870 0.308 0.000 1.085 149 L CA 1.640 56.585 54.840 0.176 0.000 0.755 149 L CB -0.571 41.613 42.059 0.208 0.000 0.904 149 L HN 0.493 nan 8.230 nan 0.000 0.435 150 Q N -0.282 119.671 119.800 0.255 0.000 2.124 150 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 150 Q C 2.170 178.202 176.000 0.054 0.000 0.977 150 Q CA 1.998 57.837 55.803 0.061 0.000 0.850 150 Q CB 0.106 28.724 28.738 -0.199 0.000 0.901 150 Q HN 0.454 nan 8.270 nan 0.000 0.429 151 S N 0.798 116.522 115.700 0.041 0.000 2.338 151 S HA -0.141 4.328 4.470 -0.001 0.000 0.218 151 S C 1.732 176.347 174.600 0.025 0.000 1.032 151 S CA 1.537 59.748 58.200 0.019 0.000 0.999 151 S CB -0.156 63.050 63.200 0.011 0.000 0.905 151 S HN 0.396 nan 8.310 nan 0.000 0.439 152 K N 1.010 121.428 120.400 0.030 0.000 1.973 152 K HA 0.033 4.353 4.320 -0.001 0.000 0.212 152 K C 0.613 177.206 176.600 -0.011 0.000 1.047 152 K CA 0.639 56.927 56.287 0.001 0.000 0.937 152 K CB -0.608 31.885 32.500 -0.011 0.000 0.721 152 K HN 0.234 nan 8.250 nan 0.000 0.440 153 L N 3.122 124.352 121.223 0.012 0.000 2.485 153 L HA 0.063 4.403 4.340 -0.001 0.000 0.275 153 L C -2.062 174.795 176.870 -0.023 0.000 1.207 153 L CA -1.871 52.934 54.840 -0.059 0.000 0.855 153 L CB -0.226 41.754 42.059 -0.132 0.000 1.114 153 L HN -0.006 nan 8.230 nan 0.000 0.485 154 P HA -0.054 nan 4.420 nan 0.000 0.270 154 P C 0.583 177.811 177.300 -0.118 0.000 1.227 154 P CA -0.249 62.712 63.100 -0.230 0.000 0.788 154 P CB 0.525 31.866 31.700 -0.598 0.000 0.926 155 E N 0.804 121.005 120.200 0.003 0.000 2.085 155 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 155 E C 0.559 177.280 176.600 0.202 0.000 0.994 155 E CA 1.246 57.723 56.400 0.128 0.000 0.801 155 E CB -0.347 29.430 29.700 0.128 0.000 0.743 155 E HN 0.545 nan 8.360 nan 0.000 0.453 159 E N 0.220 120.618 120.200 0.330 0.000 2.232 159 E HA 0.549 4.899 4.350 -0.001 0.000 0.264 159 E C -0.574 176.156 176.600 0.217 0.000 0.973 159 E CA -0.929 55.612 56.400 0.236 0.000 0.849 159 E CB 1.500 31.332 29.700 0.219 0.000 1.198 159 E HN -0.166 nan 8.360 nan 0.000 0.407 160 T N 1.909 116.535 114.554 0.120 0.000 2.834 160 T HA 0.278 4.628 4.350 -0.001 0.000 0.298 160 T C -0.126 174.648 174.700 0.124 0.000 0.966 160 T CA -0.078 62.065 62.100 0.071 0.000 1.141 160 T CB -0.097 68.788 68.868 0.028 0.000 0.905 160 T HN 0.247 nan 8.240 nan 0.000 0.535 161 L N 2.576 123.897 121.223 0.162 0.000 2.286 161 L HA 0.790 5.130 4.340 -0.001 0.000 0.265 161 L C 0.098 176.894 176.870 -0.123 0.000 1.012 161 L CA -0.996 53.906 54.840 0.103 0.000 0.818 161 L CB 2.083 44.281 42.059 0.232 0.000 1.337 161 L HN 0.665 nan 8.230 nan 0.000 0.438 162 S N 0.652 116.243 115.700 -0.181 0.000 2.614 162 S HA 0.821 5.290 4.470 -0.001 0.000 0.275 162 S C -1.070 173.372 174.600 -0.263 0.000 1.161 162 S CA -0.669 57.302 58.200 -0.381 0.000 0.969 162 S CB 1.330 64.403 63.200 -0.211 0.000 1.059 162 S HN 0.481 nan 8.310 nan 0.000 0.482 163 F N -1.086 118.788 119.950 -0.128 0.000 2.662 163 F HA 0.889 5.416 4.527 0.000 0.000 0.312 163 F C -3.316 172.439 175.800 -0.076 0.000 1.113 163 F CA -2.858 55.076 58.000 -0.110 0.000 0.951 163 F CB -0.188 38.718 39.000 -0.157 0.000 1.344 163 F HN 0.311 nan 8.300 nan 0.000 0.462 164 P HA 0.020 nan 4.420 nan 0.000 0.267 164 P C 0.823 178.273 177.300 0.250 0.000 1.200 164 P CA -0.113 63.083 63.100 0.161 0.000 0.772 164 P CB 0.664 32.429 31.700 0.108 0.000 0.855 165 L N 3.000 124.327 121.223 0.173 0.000 2.131 165 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 165 L C 1.709 178.675 176.870 0.161 0.000 1.092 165 L CA 1.921 56.882 54.840 0.202 0.000 0.759 165 L CB -1.492 40.662 42.059 0.157 0.000 0.903 165 L HN 0.230 nan 8.230 nan 0.000 0.435 166 S N -1.755 114.010 115.700 0.109 0.000 2.537 166 S HA -0.109 4.361 4.470 -0.001 0.000 0.240 166 S C 1.833 176.465 174.600 0.054 0.000 0.981 166 S CA 1.065 59.306 58.200 0.069 0.000 0.948 166 S CB -0.371 62.857 63.200 0.047 0.000 0.759 166 S HN 0.575 nan 8.310 nan 0.000 0.531 167 S N 0.177 115.916 115.700 0.065 0.000 2.559 167 S HA 0.270 4.739 4.470 -0.001 0.000 0.226 167 S C 1.220 175.733 174.600 -0.146 0.000 1.000 167 S CA -0.415 57.757 58.200 -0.048 0.000 0.948 167 S CB -0.148 62.995 63.200 -0.097 0.000 0.870 167 S HN 0.319 nan 8.310 nan 0.000 0.497 168 L N 3.095 124.341 121.223 0.038 0.000 2.017 168 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 168 L C 2.067 179.020 176.870 0.138 0.000 1.073 168 L CA 2.075 56.992 54.840 0.128 0.000 0.745 168 L CB -1.215 41.017 42.059 0.287 0.000 0.894 168 L HN 0.475 nan 8.230 nan 0.000 0.432 169 N N -1.046 117.723 118.700 0.115 0.000 2.104 169 N HA -0.293 4.446 4.740 -0.001 0.000 0.190 169 N C 1.799 177.402 175.510 0.155 0.000 1.024 169 N CA 1.958 55.097 53.050 0.149 0.000 0.853 169 N CB 0.106 38.650 38.487 0.096 0.000 1.008 169 N HN 0.634 nan 8.380 nan 0.000 0.424 170 Q N 0.584 120.419 119.800 0.059 0.000 2.124 170 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 170 Q C 1.813 177.809 176.000 -0.007 0.000 0.977 170 Q CA 1.478 57.288 55.803 0.012 0.000 0.850 170 Q CB -1.136 27.587 28.738 -0.026 0.000 0.901 170 Q HN 0.574 nan 8.270 nan 0.000 0.429 171 F N -0.134 119.696 119.950 -0.200 0.000 2.051 171 F HA -0.126 4.401 4.527 0.000 0.000 0.296 171 F C 2.302 178.024 175.800 -0.130 0.000 1.122 171 F CA 1.778 59.623 58.000 -0.259 0.000 1.201 171 F CB -0.679 38.011 39.000 -0.517 0.000 0.978 171 F HN 0.432 nan 8.300 nan 0.000 0.472 172 Y N 1.659 121.920 120.300 -0.065 0.000 2.102 172 Y HA -0.356 4.194 4.550 -0.001 0.000 0.280 172 Y C 2.258 178.072 175.900 -0.144 0.000 1.178 172 Y CA 2.345 60.395 58.100 -0.084 0.000 1.146 172 Y CB -1.060 37.441 38.460 0.068 0.000 0.968 172 Y HN 0.110 nan 8.280 nan 0.000 0.504 173 N N 0.695 119.251 118.700 -0.241 0.000 2.104 173 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 173 N C 1.827 177.136 175.510 -0.335 0.000 1.024 173 N CA 1.763 54.622 53.050 -0.318 0.000 0.853 173 N CB -0.492 37.944 38.487 -0.085 0.000 1.008 173 N HN 0.367 nan 8.380 nan 0.000 0.424 174 K N 1.182 121.398 120.400 -0.307 0.000 2.097 174 K HA 0.072 4.392 4.320 -0.001 0.000 0.206 174 K C 1.928 178.294 176.600 -0.390 0.000 1.049 174 K CA 0.675 56.783 56.287 -0.298 0.000 0.933 174 K CB -0.161 32.184 32.500 -0.258 0.000 0.717 174 K HN 0.135 nan 8.250 nan 0.000 0.442 175 I N 0.328 120.574 120.570 -0.540 0.000 2.133 175 I HA -0.246 3.924 4.170 -0.001 0.000 0.238 175 I C 2.354 178.247 176.117 -0.372 0.000 1.074 175 I CA 1.235 62.235 61.300 -0.501 0.000 1.342 175 I CB -0.610 37.063 38.000 -0.545 0.000 1.053 175 I HN 0.250 nan 8.210 nan 0.000 0.404 176 A N 0.847 123.386 122.820 -0.469 0.000 1.917 176 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 176 A C 2.347 179.784 177.584 -0.246 0.000 1.182 176 A CA 1.838 53.646 52.037 -0.382 0.000 0.633 176 A CB -0.535 18.120 19.000 -0.574 0.000 0.819 176 A HN 0.340 nan 8.150 nan 0.000 0.448 177 K N -0.399 119.854 120.400 -0.246 0.000 2.057 177 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 177 K C 2.247 178.762 176.600 -0.141 0.000 1.050 177 K CA 1.490 57.679 56.287 -0.165 0.000 0.935 177 K CB -0.187 32.225 32.500 -0.148 0.000 0.715 177 K HN 0.439 nan 8.250 nan 0.000 0.439 178 S N 1.233 116.829 115.700 -0.173 0.000 2.453 178 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 178 S C 1.740 176.271 174.600 -0.115 0.000 1.005 178 S CA 0.686 58.799 58.200 -0.145 0.000 0.949 178 S CB -0.001 63.086 63.200 -0.189 0.000 0.774 178 S HN 0.207 nan 8.310 nan 0.000 0.510 179 L N 0.569 121.720 121.223 -0.121 0.000 2.375 179 L HA 0.117 4.457 4.340 -0.001 0.000 0.215 179 L C 0.349 177.184 176.870 -0.058 0.000 1.108 179 L CA 0.061 54.853 54.840 -0.081 0.000 0.830 179 L CB -0.430 41.582 42.059 -0.078 0.000 0.959 179 L HN 0.278 nan 8.230 nan 0.000 0.457 180 N N 0.000 118.659 118.700 -0.068 0.000 1.763 180 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 180 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 180 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667