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 2va0_1_F DATA FIRST_RESID 49 DATA SEQUENCE SPAKRLLFQM VGNAINRNTQ QLTQDLRAMP NWSLRFVYIV DRNNQDLLKR DATA SEQUENCE PLPPGIMVLA PRLTAKHPYD KVQDRNRKLY GRHITLNDGN SVKVVTISA 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.520 174.600 -0.133 0.000 1.055 49 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 49 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 50 P HA 0.134 nan 4.420 nan 0.000 0.216 50 P C 1.584 178.813 177.300 -0.118 0.000 1.153 50 P CA 1.656 64.696 63.100 -0.100 0.000 0.844 50 P CB -0.048 31.598 31.700 -0.090 0.000 0.787 51 A N 0.172 122.913 122.820 -0.132 0.000 1.933 51 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 51 A C 2.311 179.747 177.584 -0.246 0.000 1.175 51 A CA 1.955 53.932 52.037 -0.100 0.000 0.628 51 A CB -1.160 17.883 19.000 0.072 0.000 0.814 51 A HN 0.143 nan 8.150 nan 0.000 0.444 52 K N -0.614 119.447 120.400 -0.565 0.000 2.062 52 K HA -0.077 4.240 4.320 -0.004 0.000 0.205 52 K C 2.258 178.747 176.600 -0.185 0.000 1.051 52 K CA 1.141 57.066 56.287 -0.603 0.000 0.941 52 K CB -0.156 31.896 32.500 -0.746 0.000 0.719 52 K HN 0.396 nan 8.250 nan 0.000 0.440 53 R N 0.354 120.759 120.500 -0.157 0.000 2.148 53 R HA -0.108 4.229 4.340 -0.004 0.000 0.227 53 R C 2.292 178.613 176.300 0.035 0.000 1.103 53 R CA 0.869 56.922 56.100 -0.077 0.000 0.983 53 R CB -0.234 29.988 30.300 -0.131 0.000 0.874 53 R HN 0.173 nan 8.270 nan 0.000 0.451 54 L N 0.761 121.992 121.223 0.012 0.000 2.017 54 L HA -0.154 4.183 4.340 -0.004 0.000 0.208 54 L C 2.032 178.959 176.870 0.095 0.000 1.073 54 L CA 1.433 56.309 54.840 0.060 0.000 0.745 54 L CB -0.557 41.537 42.059 0.058 0.000 0.894 54 L HN 0.108 nan 8.230 nan 0.000 0.432 55 L N -0.967 120.312 121.223 0.093 0.000 1.997 55 L HA -0.291 4.046 4.340 -0.004 0.000 0.216 55 L C 2.355 179.311 176.870 0.143 0.000 1.074 55 L CA 2.239 57.157 54.840 0.130 0.000 0.763 55 L CB -0.990 41.171 42.059 0.169 0.000 0.890 55 L HN 0.393 nan 8.230 nan 0.000 0.434 56 F N -0.131 119.813 119.950 -0.009 0.000 2.043 56 F HA -0.357 4.168 4.527 -0.002 0.000 0.297 56 F C 2.667 178.461 175.800 -0.010 0.000 1.121 56 F CA 2.228 60.217 58.000 -0.019 0.000 1.199 56 F CB -0.289 38.684 39.000 -0.045 0.000 0.968 56 F HN 0.214 nan 8.300 nan 0.000 0.478 57 Q N -0.136 119.859 119.800 0.324 0.000 2.124 57 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 57 Q C 2.117 178.144 176.000 0.045 0.000 0.977 57 Q CA 2.006 57.921 55.803 0.186 0.000 0.850 57 Q CB -0.327 28.515 28.738 0.173 0.000 0.901 57 Q HN 0.515 nan 8.270 nan 0.000 0.429 58 M N -1.344 118.285 119.600 0.048 0.000 2.086 58 M HA -0.132 4.345 4.480 -0.004 0.000 0.261 58 M C 1.781 178.071 176.300 -0.016 0.000 1.067 58 M CA 1.205 56.516 55.300 0.018 0.000 1.116 58 M CB -0.205 32.418 32.600 0.038 0.000 1.348 58 M HN 0.109 nan 8.290 nan 0.000 0.407 59 V N -0.488 119.406 119.914 -0.034 0.000 2.307 59 V HA -0.180 3.937 4.120 -0.004 0.000 0.245 59 V C 2.407 178.434 176.094 -0.113 0.000 1.045 59 V CA 2.009 64.269 62.300 -0.066 0.000 1.024 59 V CB -1.740 30.041 31.823 -0.070 0.000 0.651 59 V HN 0.658 nan 8.190 nan 0.000 0.449 60 G N 0.192 108.884 108.800 -0.180 0.000 2.450 60 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.220 60 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.220 60 G C 1.484 176.328 174.900 -0.094 0.000 1.130 60 G CA 1.141 46.130 45.100 -0.184 0.000 0.760 60 G HN 0.584 nan 8.290 nan 0.000 0.557 61 N N 0.906 119.570 118.700 -0.060 0.000 2.305 61 N HA 0.051 4.788 4.740 -0.004 0.000 0.179 61 N C 2.483 177.969 175.510 -0.039 0.000 1.019 61 N CA 1.019 54.046 53.050 -0.038 0.000 0.869 61 N CB -0.203 38.270 38.487 -0.022 0.000 1.000 61 N HN 0.193 nan 8.380 nan 0.000 0.431 62 A N 1.262 124.057 122.820 -0.041 0.000 1.969 62 A HA -0.049 4.268 4.320 -0.004 0.000 0.218 62 A C 2.130 179.688 177.584 -0.043 0.000 1.169 62 A CA 0.617 52.631 52.037 -0.038 0.000 0.635 62 A CB -0.632 18.348 19.000 -0.033 0.000 0.810 62 A HN 0.375 nan 8.150 nan 0.000 0.445 63 I N 0.313 120.853 120.570 -0.051 0.000 2.423 63 I HA -0.186 3.982 4.170 -0.004 0.000 0.254 63 I C 0.805 176.897 176.117 -0.041 0.000 1.151 63 I CA 1.284 62.554 61.300 -0.050 0.000 1.421 63 I CB -0.229 37.736 38.000 -0.058 0.000 1.079 63 I HN 0.207 nan 8.210 nan 0.000 0.431 64 N N 1.336 120.013 118.700 -0.037 0.000 2.327 64 N HA 0.162 4.900 4.740 -0.004 0.000 0.231 64 N C -0.382 175.113 175.510 -0.026 0.000 1.130 64 N CA 0.134 53.166 53.050 -0.030 0.000 0.845 64 N CB 0.204 38.674 38.487 -0.028 0.000 1.073 64 N HN 0.384 nan 8.380 nan 0.000 0.496 65 R N 0.217 120.700 120.500 -0.028 0.000 2.837 65 R HA 0.300 4.638 4.340 -0.004 0.000 0.271 65 R C -0.369 175.916 176.300 -0.025 0.000 0.993 65 R CA -0.816 55.269 56.100 -0.025 0.000 0.931 65 R CB 1.326 31.610 30.300 -0.026 0.000 1.206 65 R HN 0.128 nan 8.270 nan 0.000 0.474 66 N N -1.356 117.331 118.700 -0.022 0.000 2.491 66 N HA 0.188 4.926 4.740 -0.004 0.000 0.279 66 N C 0.425 175.922 175.510 -0.022 0.000 1.236 66 N CA -0.558 52.479 53.050 -0.021 0.000 0.982 66 N CB 0.404 38.881 38.487 -0.017 0.000 1.194 66 N HN 0.281 nan 8.380 nan 0.000 0.582 67 T N -0.593 113.948 114.554 -0.020 0.000 2.652 67 T HA -0.215 4.132 4.350 -0.004 0.000 0.267 67 T C 1.498 176.187 174.700 -0.018 0.000 1.039 67 T CA 1.884 63.973 62.100 -0.019 0.000 1.153 67 T CB -0.433 68.426 68.868 -0.016 0.000 0.863 67 T HN 0.641 nan 8.240 nan 0.000 0.428 68 Q N 0.994 120.784 119.800 -0.016 0.000 2.050 68 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 68 Q C 2.307 178.296 176.000 -0.019 0.000 0.980 68 Q CA 1.733 57.526 55.803 -0.016 0.000 0.840 68 Q CB -0.245 28.485 28.738 -0.014 0.000 0.898 68 Q HN 0.595 nan 8.270 nan 0.000 0.424 69 Q N -0.647 119.142 119.800 -0.019 0.000 2.084 69 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 69 Q C 1.986 177.971 176.000 -0.024 0.000 0.978 69 Q CA 1.281 57.072 55.803 -0.021 0.000 0.844 69 Q CB -0.225 28.501 28.738 -0.020 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 L N 0.549 121.757 121.223 -0.025 0.000 2.093 70 L HA -0.124 4.213 4.340 -0.004 0.000 0.208 70 L C 2.044 178.895 176.870 -0.031 0.000 1.085 70 L CA 1.874 56.697 54.840 -0.028 0.000 0.755 70 L CB -0.745 41.297 42.059 -0.028 0.000 0.904 70 L HN 0.121 nan 8.230 nan 0.000 0.435 71 T N 0.068 114.606 114.554 -0.028 0.000 2.708 71 T HA -0.229 4.118 4.350 -0.004 0.000 0.266 71 T C 1.695 176.374 174.700 -0.036 0.000 1.037 71 T CA 1.789 63.871 62.100 -0.030 0.000 1.146 71 T CB -0.212 68.642 68.868 -0.023 0.000 0.865 71 T HN 0.654 nan 8.240 nan 0.000 0.435 72 Q N 0.814 120.595 119.800 -0.032 0.000 2.230 72 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 72 Q C 1.326 177.302 176.000 -0.040 0.000 0.963 72 Q CA 1.253 57.036 55.803 -0.034 0.000 0.866 72 Q CB -0.309 28.413 28.738 -0.027 0.000 0.931 72 Q HN 0.372 nan 8.270 nan 0.000 0.452 73 D N 1.360 121.736 120.400 -0.039 0.000 2.117 73 D HA -0.128 4.509 4.640 -0.004 0.000 0.197 73 D C 1.978 178.243 176.300 -0.059 0.000 0.987 73 D CA 0.771 54.745 54.000 -0.044 0.000 0.829 73 D CB -0.091 40.685 40.800 -0.039 0.000 0.961 73 D HN 0.187 nan 8.370 nan 0.000 0.460 74 L N 1.099 122.285 121.223 -0.061 0.000 2.046 74 L HA -0.086 4.251 4.340 -0.004 0.000 0.208 74 L C 2.278 179.090 176.870 -0.097 0.000 1.077 74 L CA 1.517 56.308 54.840 -0.082 0.000 0.747 74 L CB -0.438 41.576 42.059 -0.075 0.000 0.896 74 L HN -0.128 nan 8.230 nan 0.000 0.432 75 R N -0.856 119.597 120.500 -0.079 0.000 2.115 75 R HA -0.091 4.247 4.340 -0.004 0.000 0.230 75 R C 1.977 178.228 176.300 -0.083 0.000 1.111 75 R CA 1.082 57.135 56.100 -0.079 0.000 0.976 75 R CB -0.205 30.061 30.300 -0.058 0.000 0.870 75 R HN 0.451 nan 8.270 nan 0.000 0.445 76 A N 0.543 123.318 122.820 -0.075 0.000 2.168 76 A HA 0.034 4.351 4.320 -0.004 0.000 0.215 76 A C 0.943 178.468 177.584 -0.099 0.000 1.152 76 A CA 0.336 52.330 52.037 -0.072 0.000 0.716 76 A CB -0.198 18.770 19.000 -0.054 0.000 0.794 76 A HN 0.249 nan 8.150 nan 0.000 0.465 77 M N 1.198 120.719 119.600 -0.131 0.000 2.240 77 M HA 0.192 4.670 4.480 -0.004 0.000 0.333 77 M C -2.091 174.061 176.300 -0.247 0.000 1.110 77 M CA -1.565 53.620 55.300 -0.192 0.000 1.173 77 M CB 0.214 32.687 32.600 -0.212 0.000 1.458 77 M HN 0.020 nan 8.290 nan 0.000 0.458 78 P HA 0.096 nan 4.420 nan 0.000 0.271 78 P C -0.448 176.539 177.300 -0.522 0.000 1.218 78 P CA -0.131 62.708 63.100 -0.434 0.000 0.780 78 P CB 0.433 31.765 31.700 -0.615 0.000 0.901 79 N N 1.889 120.408 118.700 -0.302 0.000 2.104 79 N HA -0.142 4.596 4.740 -0.004 0.000 0.190 79 N C 1.742 177.128 175.510 -0.207 0.000 1.024 79 N CA 1.302 54.229 53.050 -0.206 0.000 0.853 79 N CB -0.610 37.831 38.487 -0.076 0.000 1.008 79 N HN 0.667 nan 8.380 nan 0.000 0.424 80 W N 1.244 122.498 121.300 -0.076 0.000 2.364 80 W HA -0.069 4.590 4.660 -0.003 0.000 0.281 80 W C 1.623 178.063 176.519 -0.132 0.000 1.219 80 W CA 1.281 58.570 57.345 -0.093 0.000 1.220 80 W CB -1.218 28.242 29.460 -0.000 0.000 1.127 80 W HN 0.108 nan 8.180 nan 0.000 0.556 81 S N 0.848 116.172 115.700 -0.627 0.000 2.458 81 S HA -0.025 4.442 4.470 -0.004 0.000 0.223 81 S C 1.973 176.413 174.600 -0.267 0.000 1.019 81 S CA 0.457 58.418 58.200 -0.397 0.000 0.937 81 S CB -0.863 61.874 63.200 -0.771 0.000 0.788 81 S HN 0.292 nan 8.310 nan 0.000 0.511 82 L N 1.314 122.325 121.223 -0.354 0.000 2.131 82 L HA -0.016 4.321 4.340 -0.004 0.000 0.210 82 L C 2.919 179.561 176.870 -0.380 0.000 1.092 82 L CA 1.079 55.722 54.840 -0.329 0.000 0.759 82 L CB -0.475 41.401 42.059 -0.306 0.000 0.903 82 L HN 0.327 nan 8.230 nan 0.000 0.435 83 R N -0.389 119.849 120.500 -0.436 0.000 2.228 83 R HA -0.227 4.111 4.340 -0.004 0.000 0.259 83 R C 1.542 177.639 176.300 -0.338 0.000 1.183 83 R CA 1.669 57.467 56.100 -0.504 0.000 1.002 83 R CB -0.446 29.294 30.300 -0.934 0.000 0.879 83 R HN 0.381 nan 8.270 nan 0.000 0.467 84 F N -0.764 119.213 119.950 0.045 0.000 2.682 84 F HA 0.212 4.735 4.527 -0.005 0.000 0.308 84 F C 0.028 175.891 175.800 0.104 0.000 1.093 84 F CA -0.721 57.348 58.000 0.114 0.000 1.244 84 F CB 1.088 40.152 39.000 0.107 0.000 1.052 84 F HN -0.277 nan 8.300 nan 0.000 0.573 85 V N -0.796 119.172 119.914 0.090 0.000 2.709 85 V HA 0.452 4.569 4.120 -0.004 0.000 0.308 85 V C -1.281 174.702 176.094 -0.184 0.000 1.062 85 V CA -1.238 61.096 62.300 0.058 0.000 0.901 85 V CB 1.582 33.401 31.823 -0.008 0.000 1.003 85 V HN -0.049 nan 8.190 nan 0.000 0.425 86 Y N 3.006 123.336 120.300 0.049 0.000 2.512 86 Y HA 0.725 5.272 4.550 -0.005 0.000 0.348 86 Y C -0.150 175.765 175.900 0.025 0.000 0.990 86 Y CA -1.008 57.108 58.100 0.026 0.000 1.033 86 Y CB 2.358 40.834 38.460 0.028 0.000 1.259 86 Y HN 0.489 nan 8.280 nan 0.000 0.461 87 I N 3.726 124.375 120.570 0.132 0.000 2.448 87 I HA 0.357 4.525 4.170 -0.004 0.000 0.281 87 I C -1.191 174.974 176.117 0.080 0.000 1.027 87 I CA -0.854 60.495 61.300 0.081 0.000 1.111 87 I CB 1.287 39.303 38.000 0.027 0.000 1.236 87 I HN 0.216 nan 8.210 nan 0.000 0.452 88 V N 5.363 125.324 119.914 0.078 0.000 2.370 88 V HA 0.167 4.284 4.120 -0.004 0.000 0.279 88 V C 0.074 176.191 176.094 0.038 0.000 1.029 88 V CA -0.588 61.750 62.300 0.064 0.000 0.870 88 V CB 1.479 33.340 31.823 0.062 0.000 0.984 88 V HN 0.776 nan 8.190 nan 0.000 0.451 89 D N 4.644 125.062 120.400 0.029 0.000 2.447 89 D HA 0.091 4.728 4.640 -0.004 0.000 0.265 89 D C 1.347 177.662 176.300 0.025 0.000 1.250 89 D CA -0.637 53.374 54.000 0.017 0.000 1.046 89 D CB 0.553 41.361 40.800 0.012 0.000 1.095 89 D HN 0.359 nan 8.370 nan 0.000 0.555 90 R N -0.368 120.145 120.500 0.023 0.000 2.200 90 R HA -0.114 4.223 4.340 -0.004 0.000 0.234 90 R C 0.178 176.493 176.300 0.025 0.000 1.127 90 R CA 0.965 57.084 56.100 0.031 0.000 0.989 90 R CB -0.338 29.979 30.300 0.029 0.000 0.869 90 R HN 0.411 nan 8.270 nan 0.000 0.459 91 N N 1.442 120.154 118.700 0.020 0.000 2.313 91 N HA -0.016 4.722 4.740 -0.004 0.000 0.207 91 N C -0.451 175.068 175.510 0.016 0.000 1.141 91 N CA 0.094 53.154 53.050 0.016 0.000 0.830 91 N CB 0.217 38.712 38.487 0.013 0.000 1.008 91 N HN 0.192 nan 8.380 nan 0.000 0.481 92 N N 1.183 119.895 118.700 0.020 0.000 2.725 92 N HA -0.180 4.557 4.740 -0.004 0.000 0.249 92 N C -0.814 174.708 175.510 0.019 0.000 1.103 92 N CA 0.854 53.915 53.050 0.018 0.000 0.707 92 N CB -1.183 37.310 38.487 0.010 0.000 1.043 92 N HN 0.551 nan 8.380 nan 0.000 0.553 93 Q N 0.113 119.928 119.800 0.025 0.000 2.316 93 Q HA 0.328 4.666 4.340 -0.004 0.000 0.264 93 Q C -0.480 175.548 176.000 0.047 0.000 0.987 93 Q CA -0.800 55.022 55.803 0.031 0.000 0.852 93 Q CB 1.802 30.553 28.738 0.023 0.000 1.287 93 Q HN 0.154 nan 8.270 nan 0.000 0.448 94 D N 1.342 121.786 120.400 0.073 0.000 2.399 94 D HA -0.026 4.612 4.640 -0.004 0.000 0.241 94 D C 0.782 177.114 176.300 0.053 0.000 1.133 94 D CA 0.167 54.228 54.000 0.102 0.000 0.890 94 D CB 0.878 41.788 40.800 0.183 0.000 1.201 94 D HN 0.511 nan 8.370 nan 0.000 0.432 95 L N 2.451 123.695 121.223 0.034 0.000 2.191 95 L HA -0.116 4.221 4.340 -0.004 0.000 0.212 95 L C 1.485 178.353 176.870 -0.003 0.000 1.103 95 L CA 0.703 55.547 54.840 0.007 0.000 0.769 95 L CB -0.307 41.749 42.059 -0.006 0.000 0.908 95 L HN 0.563 nan 8.230 nan 0.000 0.438 96 L N -0.471 120.747 121.223 -0.007 0.000 2.741 96 L HA 0.114 4.451 4.340 -0.004 0.000 0.237 96 L C 0.338 177.210 176.870 0.002 0.000 1.178 96 L CA -0.288 54.542 54.840 -0.017 0.000 0.973 96 L CB -0.059 41.972 42.059 -0.046 0.000 1.255 96 L HN 0.127 nan 8.230 nan 0.000 0.498 97 K N -0.037 120.375 120.400 0.020 0.000 3.088 97 K HA -0.183 4.134 4.320 -0.004 0.000 0.273 97 K C 0.088 176.713 176.600 0.041 0.000 1.111 97 K CA 0.832 57.136 56.287 0.027 0.000 0.803 97 K CB -1.821 30.688 32.500 0.014 0.000 1.226 97 K HN 0.460 nan 8.250 nan 0.000 0.485 98 R N 1.268 121.810 120.500 0.069 0.000 2.539 98 R HA 0.208 4.545 4.340 -0.004 0.000 0.275 98 R C -1.838 174.535 176.300 0.121 0.000 1.077 98 R CA -1.536 54.626 56.100 0.103 0.000 1.097 98 R CB 0.316 30.708 30.300 0.154 0.000 1.018 98 R HN -0.033 nan 8.270 nan 0.000 0.483 99 P HA 0.004 nan 4.420 nan 0.000 0.268 99 P C -0.669 176.644 177.300 0.023 0.000 1.205 99 P CA 0.165 63.293 63.100 0.045 0.000 0.771 99 P CB 0.560 32.277 31.700 0.028 0.000 0.858 100 L N 5.235 126.426 121.223 -0.054 0.000 2.315 100 L HA 0.278 4.616 4.340 -0.004 0.000 0.283 100 L C -1.746 174.995 176.870 -0.216 0.000 1.089 100 L CA -1.981 52.733 54.840 -0.211 0.000 0.833 100 L CB -0.012 41.951 42.059 -0.159 0.000 1.170 100 L HN 0.215 nan 8.230 nan 0.000 0.442 101 P HA 0.084 nan 4.420 nan 0.000 0.268 101 P C -2.421 174.793 177.300 -0.143 0.000 1.208 101 P CA -0.847 62.145 63.100 -0.179 0.000 0.777 101 P CB -0.262 31.332 31.700 -0.177 0.000 0.875 102 P HA 0.109 nan 4.420 nan 0.000 0.271 102 P C 0.819 178.079 177.300 -0.066 0.000 1.218 102 P CA 0.599 63.661 63.100 -0.064 0.000 0.780 102 P CB 0.605 32.282 31.700 -0.039 0.000 0.901 103 G N 2.242 111.004 108.800 -0.063 0.000 2.493 103 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.206 103 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.206 103 G C 1.034 175.893 174.900 -0.069 0.000 1.109 103 G CA 0.146 45.212 45.100 -0.058 0.000 0.689 103 G HN 0.418 nan 8.290 nan 0.000 0.516 104 I N 1.549 122.059 120.570 -0.100 0.000 2.194 104 I HA -0.107 4.060 4.170 -0.004 0.000 0.246 104 I C 2.734 178.810 176.117 -0.068 0.000 1.093 104 I CA 1.626 62.865 61.300 -0.101 0.000 1.355 104 I CB -0.821 37.070 38.000 -0.182 0.000 1.046 104 I HN 0.242 nan 8.210 nan 0.000 0.413 105 M N -0.182 119.378 119.600 -0.067 0.000 2.619 105 M HA -0.015 4.463 4.480 -0.004 0.000 0.251 105 M C 2.200 178.476 176.300 -0.039 0.000 1.106 105 M CA 0.614 55.887 55.300 -0.045 0.000 1.086 105 M CB -0.917 31.657 32.600 -0.043 0.000 1.465 105 M HN 0.033 nan 8.290 nan 0.000 0.506 106 V N -0.251 119.636 119.914 -0.045 0.000 2.407 106 V HA -0.180 3.938 4.120 -0.004 0.000 0.245 106 V C 2.231 178.297 176.094 -0.047 0.000 1.041 106 V CA 1.006 63.279 62.300 -0.044 0.000 1.040 106 V CB -0.571 31.222 31.823 -0.049 0.000 0.671 106 V HN 0.322 nan 8.190 nan 0.000 0.455 107 L N 0.675 121.867 121.223 -0.051 0.000 2.095 107 L HA 0.143 4.481 4.340 -0.004 0.000 0.204 107 L C 2.459 179.309 176.870 -0.033 0.000 1.080 107 L CA 2.093 56.900 54.840 -0.055 0.000 0.759 107 L CB -0.907 41.117 42.059 -0.058 0.000 0.914 107 L HN 0.189 nan 8.230 nan 0.000 0.439 108 A N 0.559 123.369 122.820 -0.017 0.000 1.873 108 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 108 A C -0.013 177.578 177.584 0.011 0.000 1.193 108 A CA 2.139 54.180 52.037 0.007 0.000 0.629 108 A CB -2.238 16.767 19.000 0.009 0.000 0.826 108 A HN 0.442 nan 8.150 nan 0.000 0.447 109 P HA -0.140 nan 4.420 nan 0.000 0.223 109 P C 1.113 178.411 177.300 -0.003 0.000 1.144 109 P CA 1.199 64.299 63.100 0.000 0.000 0.783 109 P CB -0.152 31.543 31.700 -0.009 0.000 0.771 110 R N -1.214 119.279 120.500 -0.013 0.000 2.200 110 R HA 0.119 4.456 4.340 -0.004 0.000 0.208 110 R C 0.726 177.028 176.300 0.002 0.000 1.033 110 R CA 0.189 56.278 56.100 -0.018 0.000 1.000 110 R CB -0.398 29.874 30.300 -0.046 0.000 0.906 110 R HN 0.230 nan 8.270 nan 0.000 0.462 111 L N 1.411 122.641 121.223 0.012 0.000 2.313 111 L HA 0.211 4.549 4.340 -0.004 0.000 0.282 111 L C 0.081 176.943 176.870 -0.013 0.000 1.092 111 L CA 0.139 55.002 54.840 0.038 0.000 0.831 111 L CB 1.303 43.413 42.059 0.086 0.000 1.159 111 L HN -0.064 nan 8.230 nan 0.000 0.442 112 T N 0.909 115.393 114.554 -0.116 0.000 2.883 112 T HA 0.445 4.793 4.350 -0.004 0.000 0.301 112 T C 0.819 175.214 174.700 -0.507 0.000 1.158 112 T CA 0.168 62.094 62.100 -0.290 0.000 1.007 112 T CB 1.946 70.764 68.868 -0.083 0.000 1.186 112 T HN 0.585 nan 8.240 nan 0.000 0.499 113 A N 1.695 124.166 122.820 -0.582 0.000 1.908 113 A HA -0.069 4.249 4.320 -0.004 0.000 0.218 113 A C 1.959 179.417 177.584 -0.210 0.000 1.181 113 A CA 1.645 53.466 52.037 -0.361 0.000 0.627 113 A CB -0.392 18.498 19.000 -0.184 0.000 0.818 113 A HN 0.782 nan 8.150 nan 0.000 0.445 114 K N -1.418 118.831 120.400 -0.250 0.000 2.228 114 K HA -0.025 4.293 4.320 -0.004 0.000 0.202 114 K C -0.307 175.957 176.600 -0.561 0.000 1.051 114 K CA 0.919 56.975 56.287 -0.386 0.000 0.960 114 K CB -0.044 32.169 32.500 -0.478 0.000 0.743 114 K HN 0.723 nan 8.250 nan 0.000 0.458 115 H N -0.157 118.887 119.070 -0.044 0.000 2.488 115 H HA 0.111 4.667 4.556 -0.000 0.000 0.237 115 H C -2.080 173.249 175.328 0.002 0.000 1.395 115 H CA -1.543 54.502 56.048 -0.006 0.000 1.491 115 H CB 1.231 30.986 29.762 -0.011 0.000 1.567 115 H HN -0.008 nan 8.280 nan 0.000 0.508 116 P HA -0.135 nan 4.420 nan 0.000 0.227 116 P C -0.214 177.217 177.300 0.219 0.000 1.161 116 P CA 0.840 64.029 63.100 0.148 0.000 0.788 116 P CB 0.567 32.369 31.700 0.170 0.000 0.822 117 Y N 0.587 120.949 120.300 0.105 0.000 2.429 117 Y HA 0.667 5.213 4.550 -0.006 0.000 0.342 117 Y C -1.049 174.903 175.900 0.088 0.000 1.004 117 Y CA -0.817 57.345 58.100 0.103 0.000 1.075 117 Y CB 1.510 40.032 38.460 0.103 0.000 1.214 117 Y HN -0.273 nan 8.280 nan 0.000 0.455 118 D N 2.809 122.603 120.400 -1.010 0.000 2.653 118 D HA 0.289 4.927 4.640 -0.004 0.000 0.258 118 D C -2.098 173.745 176.300 -0.760 0.000 1.252 118 D CA -0.728 52.818 54.000 -0.755 0.000 0.777 118 D CB 1.616 42.234 40.800 -0.303 0.000 1.339 118 D HN 0.597 nan 8.370 nan 0.000 0.422 119 K N 1.589 121.716 120.400 -0.455 0.000 2.427 119 K HA 0.706 5.023 4.320 -0.004 0.000 0.252 119 K C -1.981 174.447 176.600 -0.286 0.000 0.931 119 K CA -0.831 55.218 56.287 -0.395 0.000 0.793 119 K CB 2.078 34.385 32.500 -0.321 0.000 1.211 119 K HN 0.234 nan 8.250 nan 0.000 0.426 120 V N 3.381 123.120 119.914 -0.293 0.000 2.789 120 V HA 0.376 4.493 4.120 -0.004 0.000 0.311 120 V C -1.443 174.542 176.094 -0.182 0.000 1.073 120 V CA -0.546 61.639 62.300 -0.192 0.000 0.921 120 V CB 2.158 33.898 31.823 -0.139 0.000 1.009 120 V HN 0.901 nan 8.190 nan 0.000 0.426 121 Q N 3.720 123.446 119.800 -0.124 0.000 2.274 121 Q HA 0.459 4.797 4.340 -0.004 0.000 0.256 121 Q C -1.453 174.510 176.000 -0.062 0.000 0.927 121 Q CA -0.149 55.602 55.803 -0.087 0.000 0.939 121 Q CB 1.758 30.459 28.738 -0.061 0.000 1.201 121 Q HN 0.846 nan 8.270 nan 0.000 0.426 122 D N 1.273 121.645 120.400 -0.047 0.000 2.970 122 D HA 0.210 4.848 4.640 -0.004 0.000 0.230 122 D C -0.992 175.299 176.300 -0.016 0.000 1.276 122 D CA -0.452 53.528 54.000 -0.033 0.000 0.910 122 D CB 0.773 41.550 40.800 -0.039 0.000 1.590 122 D HN 0.465 nan 8.370 nan 0.000 0.551 123 R N 2.998 123.492 120.500 -0.011 0.000 3.333 123 R HA -0.273 4.065 4.340 -0.004 0.000 0.256 123 R C 0.095 176.400 176.300 0.008 0.000 1.010 123 R CA 0.681 56.780 56.100 -0.001 0.000 0.680 123 R CB -1.856 28.445 30.300 0.001 0.000 1.102 123 R HN 0.721 nan 8.270 nan 0.000 0.440 124 N N -1.381 117.322 118.700 0.006 0.000 2.828 124 N HA -0.187 4.551 4.740 -0.004 0.000 0.248 124 N C -0.934 174.590 175.510 0.024 0.000 1.044 124 N CA 2.030 55.088 53.050 0.014 0.000 0.851 124 N CB -0.169 38.330 38.487 0.019 0.000 1.136 124 N HN 0.494 nan 8.380 nan 0.000 0.572 125 R N 0.067 120.580 120.500 0.022 0.000 2.803 125 R HA 0.539 4.877 4.340 -0.004 0.000 0.276 125 R C -0.332 175.972 176.300 0.006 0.000 0.978 125 R CA -0.649 55.472 56.100 0.036 0.000 0.939 125 R CB 1.320 31.657 30.300 0.061 0.000 1.179 125 R HN 0.030 nan 8.270 nan 0.000 0.472 126 K N 1.667 122.077 120.400 0.016 0.000 2.183 126 K HA 0.431 4.749 4.320 -0.004 0.000 0.274 126 K C -0.943 175.612 176.600 -0.075 0.000 1.009 126 K CA -0.613 55.629 56.287 -0.074 0.000 0.888 126 K CB 1.019 33.495 32.500 -0.041 0.000 1.078 126 K HN 0.122 nan 8.250 nan 0.000 0.459 127 L N 3.518 124.610 121.223 -0.218 0.000 2.341 127 L HA 0.440 4.777 4.340 -0.004 0.000 0.278 127 L C -1.117 175.561 176.870 -0.321 0.000 1.005 127 L CA -0.525 54.246 54.840 -0.115 0.000 0.818 127 L CB 0.763 42.785 42.059 -0.061 0.000 1.259 127 L HN 0.460 nan 8.230 nan 0.000 0.418 128 Y N 0.736 121.062 120.300 0.044 0.000 2.409 128 Y HA 0.817 5.364 4.550 -0.006 0.000 0.343 128 Y C 0.594 176.522 175.900 0.046 0.000 0.973 128 Y CA -1.006 57.120 58.100 0.044 0.000 1.064 128 Y CB 2.453 41.011 38.460 0.165 0.000 1.207 128 Y HN 0.591 nan 8.280 nan 0.000 0.452 129 G N 1.764 110.621 108.800 0.094 0.000 2.667 129 G HA2 0.670 4.627 3.960 -0.004 0.000 0.298 129 G HA3 0.670 4.627 3.960 -0.004 0.000 0.298 129 G C -2.033 172.953 174.900 0.143 0.000 1.377 129 G CA -1.019 44.137 45.100 0.093 0.000 0.964 129 G HN 0.475 nan 8.290 nan 0.000 0.493 130 R N 0.314 120.924 120.500 0.184 0.000 2.515 130 R HA 0.341 4.679 4.340 -0.004 0.000 0.291 130 R C -1.180 175.226 176.300 0.176 0.000 1.046 130 R CA -0.789 55.443 56.100 0.220 0.000 0.914 130 R CB 0.745 31.182 30.300 0.228 0.000 1.191 130 R HN 0.677 nan 8.270 nan 0.000 0.435 131 H N 6.410 125.530 119.070 0.083 0.000 2.580 131 H HA 0.457 5.013 4.556 -0.001 0.000 0.322 131 H C -0.461 174.895 175.328 0.045 0.000 1.082 131 H CA 0.049 56.130 56.048 0.055 0.000 1.383 131 H CB 0.633 30.423 29.762 0.047 0.000 1.450 131 H HN 0.665 nan 8.280 nan 0.000 0.505 132 I N 1.305 121.678 120.570 -0.329 0.000 3.095 132 I HA 0.416 4.583 4.170 -0.004 0.000 0.310 132 I C -1.122 174.784 176.117 -0.352 0.000 1.196 132 I CA -0.927 60.248 61.300 -0.207 0.000 0.985 132 I CB 2.591 40.537 38.000 -0.089 0.000 1.250 132 I HN 0.329 nan 8.210 nan 0.000 0.446 133 T N 4.547 119.003 114.554 -0.163 0.000 2.779 133 T HA 0.573 4.920 4.350 -0.004 0.000 0.280 133 T C 0.106 174.762 174.700 -0.072 0.000 0.987 133 T CA -0.458 61.572 62.100 -0.117 0.000 0.966 133 T CB 1.224 70.070 68.868 -0.037 0.000 0.933 133 T HN 0.366 nan 8.240 nan 0.000 0.442 134 L N 2.918 124.101 121.223 -0.067 0.000 2.479 134 L HA 0.261 4.599 4.340 -0.004 0.000 0.248 134 L C 1.928 178.779 176.870 -0.032 0.000 1.205 134 L CA -0.731 54.081 54.840 -0.047 0.000 0.817 134 L CB 0.252 42.285 42.059 -0.043 0.000 1.162 134 L HN 0.690 nan 8.230 nan 0.000 0.486 135 N N -1.242 117.443 118.700 -0.026 0.000 2.459 135 N HA -0.185 4.553 4.740 -0.004 0.000 0.181 135 N C 0.979 176.480 175.510 -0.015 0.000 1.046 135 N CA 0.808 53.846 53.050 -0.019 0.000 0.904 135 N CB -0.328 38.148 38.487 -0.018 0.000 0.964 135 N HN 0.491 nan 8.380 nan 0.000 0.444 136 D N 0.192 120.582 120.400 -0.017 0.000 2.172 136 D HA -0.099 4.539 4.640 -0.004 0.000 0.196 136 D C 1.590 177.883 176.300 -0.012 0.000 0.999 136 D CA 2.184 56.175 54.000 -0.015 0.000 0.856 136 D CB -0.650 40.139 40.800 -0.018 0.000 0.934 136 D HN 0.575 nan 8.370 nan 0.000 0.453 137 G N -0.174 108.618 108.800 -0.013 0.000 2.195 137 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.246 137 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.246 137 G C 0.350 175.244 174.900 -0.010 0.000 0.984 137 G CA 0.317 45.413 45.100 -0.008 0.000 0.633 137 G HN 0.486 nan 8.290 nan 0.000 0.525 138 N N 1.039 119.727 118.700 -0.019 0.000 2.444 138 N HA 0.542 5.280 4.740 -0.004 0.000 0.271 138 N C -0.032 175.449 175.510 -0.049 0.000 1.069 138 N CA 0.205 53.241 53.050 -0.023 0.000 0.965 138 N CB 0.998 39.473 38.487 -0.020 0.000 1.092 138 N HN 0.122 nan 8.380 nan 0.000 0.476 139 S N 1.699 117.368 115.700 -0.052 0.000 2.537 139 S HA 0.537 5.004 4.470 -0.004 0.000 0.275 139 S C -0.267 174.256 174.600 -0.128 0.000 1.272 139 S CA -0.675 57.443 58.200 -0.137 0.000 1.050 139 S CB 0.489 63.660 63.200 -0.048 0.000 0.961 139 S HN 0.463 nan 8.310 nan 0.000 0.496 140 V N 1.134 120.927 119.914 -0.203 0.000 3.078 140 V HA 0.695 4.813 4.120 -0.004 0.000 0.311 140 V C -1.271 174.760 176.094 -0.106 0.000 1.138 140 V CA -1.200 61.040 62.300 -0.101 0.000 1.007 140 V CB 1.904 33.689 31.823 -0.062 0.000 1.045 140 V HN 0.719 nan 8.190 nan 0.000 0.432 141 K N 1.898 122.296 120.400 -0.004 0.000 2.483 141 K HA 0.668 4.986 4.320 -0.004 0.000 0.256 141 K C -1.237 175.401 176.600 0.064 0.000 0.961 141 K CA -0.610 55.706 56.287 0.048 0.000 0.873 141 K CB 2.117 34.669 32.500 0.086 0.000 1.107 141 K HN 0.618 nan 8.250 nan 0.000 0.432 142 V N 3.918 123.873 119.914 0.069 0.000 2.455 142 V HA 0.200 4.317 4.120 -0.004 0.000 0.273 142 V C -0.057 176.114 176.094 0.128 0.000 1.045 142 V CA -0.599 61.754 62.300 0.089 0.000 0.976 142 V CB 1.116 32.982 31.823 0.071 0.000 0.993 142 V HN 0.410 nan 8.190 nan 0.000 0.475 143 V N 4.541 124.548 119.914 0.155 0.000 2.588 143 V HA 0.629 4.746 4.120 -0.004 0.000 0.304 143 V C 0.160 176.390 176.094 0.228 0.000 1.042 143 V CA -0.446 61.960 62.300 0.176 0.000 0.877 143 V CB 2.339 34.248 31.823 0.143 0.000 0.996 143 V HN 0.996 nan 8.190 nan 0.000 0.425 144 T N 2.870 117.571 114.554 0.245 0.000 2.912 144 T HA 0.874 5.221 4.350 -0.004 0.000 0.288 144 T C -0.744 174.135 174.700 0.299 0.000 1.030 144 T CA -0.653 61.611 62.100 0.273 0.000 1.020 144 T CB 1.804 70.810 68.868 0.230 0.000 1.056 144 T HN 0.388 nan 8.240 nan 0.000 0.480 145 I N 1.897 122.654 120.570 0.313 0.000 2.608 145 I HA 0.492 4.660 4.170 -0.004 0.000 0.295 145 I C 0.617 176.866 176.117 0.221 0.000 1.049 145 I CA -1.124 60.343 61.300 0.278 0.000 1.063 145 I CB 2.495 40.683 38.000 0.313 0.000 1.248 145 I HN 0.936 nan 8.210 nan 0.000 0.424 146 S N 4.291 120.082 115.700 0.151 0.000 2.671 146 S HA 0.847 5.315 4.470 -0.004 0.000 0.272 146 S C 0.492 175.086 174.600 -0.011 0.000 1.174 146 S CA 0.072 58.284 58.200 0.020 0.000 1.004 146 S CB 1.347 64.597 63.200 0.084 0.000 1.077 146 S HN 1.543 nan 8.310 nan 0.000 0.553 147 A N 0.000 122.770 122.820 -0.083 0.000 2.254 147 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 147 A CA 0.000 52.044 52.037 0.012 0.000 0.836 147 A CB 0.000 19.026 19.000 0.043 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486