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 3b4s_1_E DATA FIRST_RESID 63 DATA SEQUENCE DGRIFKXFIE HLEFEKGLDA FSQSWIKALE DSEFLAILRL LFHHIVTSES DATA SEQUENCE AHEFAANGID RLYKXVESQF GSGGDKELEW LIGRSLIQXS K 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.290 176.300 -0.016 0.000 2.045 63 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 63 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 64 G N -0.354 108.472 108.800 0.044 0.000 3.014 64 G HA2 0.210 4.170 3.960 -0.000 0.000 0.683 64 G HA3 0.210 4.170 3.960 -0.000 0.000 0.683 64 G C 0.110 175.082 174.900 0.119 0.000 1.271 64 G CA 0.009 45.147 45.100 0.063 0.000 0.843 64 G HN 0.703 nan 8.290 nan 0.000 0.612 65 R N 1.853 122.404 120.500 0.085 0.000 2.080 65 R HA 0.005 4.345 4.340 -0.000 0.000 0.236 65 R C 2.525 178.888 176.300 0.104 0.000 1.137 65 R CA 2.242 58.391 56.100 0.083 0.000 0.943 65 R CB -0.326 30.005 30.300 0.053 0.000 0.846 65 R HN 0.621 nan 8.270 nan 0.000 0.431 66 I N 0.283 120.914 120.570 0.101 0.000 2.179 66 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 66 I C 2.151 178.353 176.117 0.142 0.000 1.088 66 I CA 1.380 62.736 61.300 0.093 0.000 1.357 66 I CB -0.947 37.087 38.000 0.057 0.000 1.051 66 I HN 0.181 nan 8.210 nan 0.000 0.409 67 F N 1.676 121.651 119.950 0.040 0.000 2.154 67 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 67 F C 1.795 177.690 175.800 0.159 0.000 1.087 67 F CA 1.418 59.472 58.000 0.090 0.000 1.274 67 F CB -0.121 38.907 39.000 0.046 0.000 1.009 67 F HN -0.048 nan 8.300 nan 0.000 0.485 71 I N 2.508 122.989 120.570 -0.150 0.000 2.567 71 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 71 I C 1.806 177.939 176.117 0.026 0.000 1.184 71 I CA 2.406 63.654 61.300 -0.087 0.000 1.451 71 I CB -1.615 36.365 38.000 -0.033 0.000 1.089 71 I HN 0.713 nan 8.210 nan 0.000 0.441 72 E N 0.792 121.001 120.200 0.014 0.000 2.409 72 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 72 E C 1.192 177.737 176.600 -0.093 0.000 1.024 72 E CA 0.965 57.357 56.400 -0.014 0.000 0.861 72 E CB -0.842 28.836 29.700 -0.038 0.000 0.788 72 E HN 0.633 nan 8.360 nan 0.000 0.521 73 H N -0.287 118.691 119.070 -0.152 0.000 2.556 73 H HA 0.176 4.732 4.556 -0.000 0.000 0.268 73 H C -0.484 174.647 175.328 -0.327 0.000 0.996 73 H CA 0.271 56.152 56.048 -0.278 0.000 1.157 73 H CB 0.257 29.750 29.762 -0.449 0.000 1.355 73 H HN 0.050 nan 8.280 nan 0.000 0.597 74 L N 0.716 121.904 121.223 -0.058 0.000 2.362 74 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 74 L C -0.379 176.580 176.870 0.148 0.000 0.998 74 L CA -1.169 53.646 54.840 -0.043 0.000 0.820 74 L CB 1.883 44.011 42.059 0.115 0.000 1.270 74 L HN 0.034 nan 8.230 nan 0.000 0.415 75 E N 1.872 122.100 120.200 0.047 0.000 2.115 75 E HA 0.303 4.652 4.350 -0.000 0.000 0.282 75 E C -0.401 176.317 176.600 0.195 0.000 0.987 75 E CA 0.234 56.720 56.400 0.144 0.000 0.797 75 E CB 0.484 30.214 29.700 0.050 0.000 1.086 75 E HN 0.355 nan 8.360 nan 0.000 0.397 76 F N 2.299 122.359 119.950 0.182 0.000 2.678 76 F HA 0.222 4.749 4.527 -0.000 0.000 0.305 76 F C 1.156 177.006 175.800 0.084 0.000 1.090 76 F CA -0.081 58.012 58.000 0.155 0.000 1.272 76 F CB 0.748 39.819 39.000 0.119 0.000 1.060 76 F HN 0.463 nan 8.300 nan 0.000 0.576 77 E N 0.228 120.560 120.200 0.221 0.000 2.481 77 E HA 0.129 4.479 4.350 -0.000 0.000 0.198 77 E C 0.165 176.818 176.600 0.088 0.000 1.027 77 E CA 0.257 56.739 56.400 0.137 0.000 0.900 77 E CB 0.103 29.868 29.700 0.109 0.000 0.993 77 E HN 0.328 nan 8.360 nan 0.000 0.482 78 K N 0.462 120.909 120.400 0.080 0.000 3.309 78 K HA 0.395 4.715 4.320 -0.000 0.000 0.187 78 K C 0.002 176.628 176.600 0.044 0.000 1.085 78 K CA 0.012 56.330 56.287 0.053 0.000 0.867 78 K CB 1.449 33.976 32.500 0.044 0.000 0.846 78 K HN 0.133 nan 8.250 nan 0.000 0.522 79 G N 0.756 109.580 108.800 0.040 0.000 2.846 79 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.660 79 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.660 79 G C 0.369 175.290 174.900 0.035 0.000 1.464 79 G CA -0.606 44.511 45.100 0.028 0.000 0.891 79 G HN 0.302 nan 8.290 nan 0.000 0.552 80 L N 0.179 121.416 121.223 0.023 0.000 2.131 80 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 80 L C 2.476 179.403 176.870 0.095 0.000 1.092 80 L CA 2.873 57.736 54.840 0.039 0.000 0.759 80 L CB -0.424 41.644 42.059 0.015 0.000 0.903 80 L HN 0.760 nan 8.230 nan 0.000 0.435 81 D N -0.149 120.285 120.400 0.057 0.000 2.137 81 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 81 D C 2.264 178.587 176.300 0.039 0.000 0.970 81 D CA 1.070 55.096 54.000 0.044 0.000 0.837 81 D CB -0.127 40.686 40.800 0.023 0.000 0.981 81 D HN 0.323 nan 8.370 nan 0.000 0.475 82 A N 0.668 123.513 122.820 0.041 0.000 1.903 82 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 82 A C 2.078 179.679 177.584 0.028 0.000 1.191 82 A CA 1.507 53.562 52.037 0.029 0.000 0.638 82 A CB -1.237 17.785 19.000 0.037 0.000 0.823 82 A HN 0.333 nan 8.150 nan 0.000 0.451 83 F N 0.481 120.374 119.950 -0.094 0.000 2.102 83 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 83 F C 2.688 178.454 175.800 -0.057 0.000 1.105 83 F CA 1.942 59.850 58.000 -0.152 0.000 1.239 83 F CB -0.416 38.426 39.000 -0.262 0.000 0.991 83 F HN 0.205 nan 8.300 nan 0.000 0.474 84 S N -0.147 115.572 115.700 0.030 0.000 2.359 84 S HA -0.301 4.169 4.470 -0.000 0.000 0.224 84 S C 1.940 176.493 174.600 -0.079 0.000 1.035 84 S CA 1.710 59.886 58.200 -0.040 0.000 1.018 84 S CB -0.415 62.809 63.200 0.039 0.000 0.876 84 S HN 0.517 nan 8.310 nan 0.000 0.448 85 Q N 1.017 120.782 119.800 -0.058 0.000 2.050 85 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 85 Q C 2.395 178.330 176.000 -0.109 0.000 0.980 85 Q CA 2.106 57.873 55.803 -0.060 0.000 0.840 85 Q CB -0.390 28.321 28.738 -0.045 0.000 0.898 85 Q HN 0.687 nan 8.270 nan 0.000 0.424 86 S N -0.846 114.758 115.700 -0.161 0.000 2.419 86 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 86 S C 1.671 176.059 174.600 -0.354 0.000 1.016 86 S CA 0.803 58.865 58.200 -0.231 0.000 0.974 86 S CB -0.737 62.331 63.200 -0.221 0.000 0.786 86 S HN 0.613 nan 8.310 nan 0.000 0.492 87 W N 2.861 123.830 121.300 -0.552 0.000 2.379 87 W HA -0.045 4.615 4.660 -0.000 0.000 0.307 87 W C 1.786 178.083 176.519 -0.370 0.000 1.200 87 W CA 1.042 58.064 57.345 -0.538 0.000 1.297 87 W CB -0.353 28.815 29.460 -0.487 0.000 1.140 87 W HN 0.262 nan 8.180 nan 0.000 0.507 88 I N 0.769 121.368 120.570 0.048 0.000 2.226 88 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 88 I C 2.310 178.378 176.117 -0.082 0.000 1.100 88 I CA 1.772 63.098 61.300 0.043 0.000 1.374 88 I CB -1.538 36.480 38.000 0.030 0.000 1.057 88 I HN -0.027 nan 8.210 nan 0.000 0.413 89 K N 1.708 122.022 120.400 -0.143 0.000 2.057 89 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 89 K C 2.237 178.679 176.600 -0.262 0.000 1.049 89 K CA 1.591 57.783 56.287 -0.159 0.000 0.931 89 K CB -0.093 32.323 32.500 -0.141 0.000 0.714 89 K HN 0.243 nan 8.250 nan 0.000 0.440 90 A N 1.667 124.192 122.820 -0.492 0.000 2.070 90 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 90 A C 1.804 178.913 177.584 -0.791 0.000 1.159 90 A CA 1.260 52.780 52.037 -0.861 0.000 0.656 90 A CB -0.693 17.275 19.000 -1.721 0.000 0.800 90 A HN 0.530 nan 8.150 nan 0.000 0.453 91 L N -1.632 119.314 121.223 -0.462 0.000 2.805 91 L HA 0.340 4.680 4.340 -0.000 0.000 0.237 91 L C 0.528 177.391 176.870 -0.012 0.000 1.252 91 L CA 0.606 55.397 54.840 -0.082 0.000 1.064 91 L CB -0.225 41.916 42.059 0.136 0.000 1.361 91 L HN 0.501 nan 8.230 nan 0.000 0.474 92 E N -0.861 119.299 120.200 -0.067 0.000 2.801 92 E HA 0.079 4.429 4.350 -0.000 0.000 0.212 92 E C -0.761 175.820 176.600 -0.031 0.000 0.963 92 E CA -0.390 55.995 56.400 -0.025 0.000 1.247 92 E CB 0.227 29.915 29.700 -0.021 0.000 1.076 92 E HN 0.460 nan 8.360 nan 0.000 0.504 93 D N 1.476 121.844 120.400 -0.053 0.000 2.443 93 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 93 D C 0.901 177.199 176.300 -0.003 0.000 1.097 93 D CA -0.375 53.616 54.000 -0.015 0.000 0.865 93 D CB 1.539 42.353 40.800 0.022 0.000 1.034 93 D HN 0.054 nan 8.370 nan 0.000 0.511 94 S N 2.409 118.114 115.700 0.009 0.000 2.641 94 S HA -0.166 4.304 4.470 -0.000 0.000 0.239 94 S C 1.417 176.015 174.600 -0.003 0.000 0.972 94 S CA 0.278 58.482 58.200 0.007 0.000 0.954 94 S CB -0.193 63.012 63.200 0.008 0.000 0.767 94 S HN 0.690 nan 8.310 nan 0.000 0.539 95 E N 1.037 121.240 120.200 0.005 0.000 2.016 95 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 95 E C 1.665 178.230 176.600 -0.060 0.000 0.985 95 E CA 0.894 57.294 56.400 -0.000 0.000 0.802 95 E CB -0.330 29.412 29.700 0.070 0.000 0.762 95 E HN 0.529 nan 8.360 nan 0.000 0.448 96 F N 1.593 121.307 119.950 -0.393 0.000 2.085 96 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 96 F C 2.121 177.785 175.800 -0.228 0.000 1.096 96 F CA 1.721 59.435 58.000 -0.477 0.000 1.227 96 F CB -0.321 38.148 39.000 -0.886 0.000 0.983 96 F HN 0.062 nan 8.300 nan 0.000 0.482 97 L N -0.298 120.895 121.223 -0.051 0.000 1.989 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 97 L C 2.776 179.559 176.870 -0.145 0.000 1.071 97 L CA 1.569 56.358 54.840 -0.086 0.000 0.749 97 L CB -0.990 41.074 42.059 0.007 0.000 0.890 97 L HN 0.269 nan 8.230 nan 0.000 0.431 98 A N -0.270 122.489 122.820 -0.101 0.000 1.902 98 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 98 A C 2.184 179.675 177.584 -0.154 0.000 1.181 98 A CA 1.598 53.578 52.037 -0.096 0.000 0.623 98 A CB -0.751 18.214 19.000 -0.059 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 I N -0.537 119.920 120.570 -0.189 0.000 2.226 99 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 99 I C 2.490 178.337 176.117 -0.449 0.000 1.100 99 I CA 0.981 62.130 61.300 -0.252 0.000 1.374 99 I CB -0.218 37.670 38.000 -0.186 0.000 1.057 99 I HN 0.359 nan 8.210 nan 0.000 0.413 100 L N 1.221 122.102 121.223 -0.571 0.000 2.017 100 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 100 L C 2.925 179.322 176.870 -0.788 0.000 1.073 100 L CA 1.757 56.091 54.840 -0.844 0.000 0.745 100 L CB -0.405 41.182 42.059 -0.787 0.000 0.894 100 L HN 0.323 nan 8.230 nan 0.000 0.432 101 R N -0.308 119.948 120.500 -0.406 0.000 2.159 101 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 101 R C 2.156 178.423 176.300 -0.055 0.000 1.131 101 R CA 1.249 57.273 56.100 -0.126 0.000 0.982 101 R CB -0.550 29.762 30.300 0.019 0.000 0.868 101 R HN 0.310 nan 8.270 nan 0.000 0.453 102 L N 1.160 122.295 121.223 -0.147 0.000 2.027 102 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 102 L C 2.313 179.177 176.870 -0.012 0.000 1.074 102 L CA 1.670 56.464 54.840 -0.077 0.000 0.745 102 L CB -0.614 41.373 42.059 -0.119 0.000 0.898 102 L HN 0.380 nan 8.230 nan 0.000 0.433 103 L N -1.831 119.286 121.223 -0.177 0.000 2.131 103 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 103 L C 2.561 179.493 176.870 0.103 0.000 1.092 103 L CA 0.865 55.631 54.840 -0.123 0.000 0.759 103 L CB -0.739 41.098 42.059 -0.370 0.000 0.903 103 L HN 0.114 nan 8.230 nan 0.000 0.435 104 F N -0.128 119.841 119.950 0.031 0.000 2.060 104 F HA -0.187 4.340 4.527 -0.000 0.000 0.295 104 F C 2.858 178.725 175.800 0.111 0.000 1.120 104 F CA 1.418 59.457 58.000 0.065 0.000 1.205 104 F CB -1.363 37.673 39.000 0.059 0.000 0.986 104 F HN 0.185 nan 8.300 nan 0.000 0.470 105 H N -0.476 118.745 119.070 0.252 0.000 2.426 105 H HA -0.233 4.323 4.556 -0.000 0.000 0.298 105 H C 2.256 177.663 175.328 0.132 0.000 1.107 105 H CA 2.273 58.410 56.048 0.148 0.000 1.298 105 H CB -0.731 29.084 29.762 0.087 0.000 1.377 105 H HN 0.448 nan 8.280 nan 0.000 0.519 106 H N 0.631 119.852 119.070 0.251 0.000 2.265 106 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 106 H C 2.659 178.019 175.328 0.053 0.000 1.084 106 H CA 2.896 59.036 56.048 0.154 0.000 1.261 106 H CB -0.200 29.627 29.762 0.109 0.000 1.360 106 H HN 0.509 nan 8.280 nan 0.000 0.487 107 I N -1.842 118.903 120.570 0.291 0.000 2.928 107 I HA -0.032 4.138 4.170 -0.000 0.000 0.266 107 I C 1.705 177.866 176.117 0.073 0.000 1.234 107 I CA 0.480 61.889 61.300 0.182 0.000 1.483 107 I CB -0.074 38.014 38.000 0.147 0.000 1.097 107 I HN 0.105 nan 8.210 nan 0.000 0.455 108 V N 2.191 122.119 119.914 0.023 0.000 2.407 108 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 108 V C 2.678 178.714 176.094 -0.098 0.000 1.041 108 V CA 2.504 64.775 62.300 -0.047 0.000 1.040 108 V CB -0.661 31.121 31.823 -0.069 0.000 0.671 108 V HN 0.712 nan 8.190 nan 0.000 0.455 109 T N -3.293 111.147 114.554 -0.191 0.000 3.081 109 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 109 T C 0.848 175.479 174.700 -0.115 0.000 1.100 109 T CA 0.678 62.651 62.100 -0.212 0.000 1.038 109 T CB 0.238 68.866 68.868 -0.400 0.000 0.962 109 T HN 0.407 nan 8.240 nan 0.000 0.516 110 S N -0.238 115.424 115.700 -0.063 0.000 2.798 110 S HA 0.667 5.137 4.470 -0.000 0.000 0.312 110 S C -1.300 173.312 174.600 0.020 0.000 1.122 110 S CA -0.731 57.453 58.200 -0.026 0.000 0.949 110 S CB 2.314 65.494 63.200 -0.034 0.000 1.235 110 S HN 0.412 nan 8.310 nan 0.000 0.552 111 E N 0.036 120.255 120.200 0.031 0.000 2.366 111 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 111 E C -1.483 175.159 176.600 0.071 0.000 0.923 111 E CA -0.570 55.865 56.400 0.058 0.000 0.761 111 E CB 2.235 31.980 29.700 0.075 0.000 1.231 111 E HN 0.653 nan 8.360 nan 0.000 0.443 112 S N 1.925 117.682 115.700 0.094 0.000 2.533 112 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 112 S C 1.115 175.793 174.600 0.130 0.000 1.304 112 S CA 0.524 58.790 58.200 0.111 0.000 1.063 112 S CB 1.087 64.367 63.200 0.134 0.000 0.881 112 S HN 0.619 nan 8.310 nan 0.000 0.493 113 A N 5.014 127.902 122.820 0.113 0.000 1.859 113 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 113 A C 2.138 179.831 177.584 0.182 0.000 1.198 113 A CA 2.151 54.262 52.037 0.123 0.000 0.629 113 A CB -1.706 17.349 19.000 0.090 0.000 0.830 113 A HN 1.106 nan 8.150 nan 0.000 0.446 114 H N 0.584 119.703 119.070 0.082 0.000 2.292 114 H HA -0.228 4.328 4.556 -0.000 0.000 0.292 114 H C 2.093 177.467 175.328 0.077 0.000 1.100 114 H CA 2.343 58.432 56.048 0.070 0.000 1.238 114 H CB -0.073 29.717 29.762 0.046 0.000 1.355 114 H HN 0.798 nan 8.280 nan 0.000 0.484 115 E N -0.645 119.556 120.200 0.001 0.000 2.299 115 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 115 E C 2.166 178.762 176.600 -0.007 0.000 0.998 115 E CA 0.365 56.725 56.400 -0.067 0.000 0.851 115 E CB -0.672 29.041 29.700 0.022 0.000 0.795 115 E HN 0.478 nan 8.360 nan 0.000 0.492 116 F N 2.486 122.405 119.950 -0.051 0.000 2.146 116 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 116 F C 2.405 178.172 175.800 -0.056 0.000 1.096 116 F CA 1.475 59.450 58.000 -0.041 0.000 1.275 116 F CB -0.228 38.760 39.000 -0.020 0.000 1.008 116 F HN 0.095 nan 8.300 nan 0.000 0.480 117 A N 0.392 123.248 122.820 0.061 0.000 1.978 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 117 A C 2.077 179.560 177.584 -0.167 0.000 1.170 117 A CA 1.526 53.541 52.037 -0.037 0.000 0.636 117 A CB -1.449 17.562 19.000 0.018 0.000 0.810 117 A HN 0.463 nan 8.150 nan 0.000 0.448 118 A N 0.456 123.153 122.820 -0.207 0.000 2.359 118 A HA 0.293 4.613 4.320 -0.000 0.000 0.240 118 A C 0.543 178.014 177.584 -0.188 0.000 1.306 118 A CA 0.114 52.039 52.037 -0.186 0.000 0.898 118 A CB -1.242 17.640 19.000 -0.197 0.000 0.956 118 A HN 0.787 nan 8.150 nan 0.000 0.497 119 N N -0.986 117.547 118.700 -0.279 0.000 2.416 119 N HA 0.307 5.047 4.740 -0.000 0.000 0.246 119 N C 1.163 176.564 175.510 -0.181 0.000 1.260 119 N CA 0.450 53.335 53.050 -0.277 0.000 0.897 119 N CB 0.518 38.716 38.487 -0.482 0.000 1.110 119 N HN -0.049 nan 8.380 nan 0.000 0.439 120 G N 0.905 109.626 108.800 -0.132 0.000 2.402 120 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 120 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 120 G C 1.262 176.128 174.900 -0.057 0.000 1.162 120 G CA 0.494 45.547 45.100 -0.078 0.000 0.777 120 G HN 0.587 nan 8.290 nan 0.000 0.539 121 I N 1.737 122.265 120.570 -0.072 0.000 2.151 121 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 121 I C 2.309 178.427 176.117 0.001 0.000 1.080 121 I CA 1.883 63.161 61.300 -0.037 0.000 1.339 121 I CB -0.997 36.966 38.000 -0.062 0.000 1.039 121 I HN 0.240 nan 8.210 nan 0.000 0.409 122 D N 0.267 120.639 120.400 -0.046 0.000 2.117 122 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 122 D C 2.425 178.768 176.300 0.071 0.000 0.987 122 D CA 1.206 55.212 54.000 0.011 0.000 0.829 122 D CB 0.028 40.795 40.800 -0.055 0.000 0.961 122 D HN 0.104 nan 8.370 nan 0.000 0.460 123 R N -0.091 120.415 120.500 0.011 0.000 2.080 123 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 123 R C 2.461 178.782 176.300 0.034 0.000 1.137 123 R CA 1.077 57.185 56.100 0.012 0.000 0.943 123 R CB -0.559 29.732 30.300 -0.016 0.000 0.846 123 R HN 0.285 nan 8.270 nan 0.000 0.431 124 L N 0.111 121.360 121.223 0.043 0.000 2.051 124 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 124 L C 2.204 179.132 176.870 0.097 0.000 1.076 124 L CA 1.973 56.849 54.840 0.061 0.000 0.758 124 L CB -0.536 41.562 42.059 0.065 0.000 0.890 124 L HN 0.359 nan 8.230 nan 0.000 0.433 125 Y N 0.964 121.264 120.300 0.001 0.000 2.133 125 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 125 Y C 1.732 177.643 175.900 0.018 0.000 1.134 125 Y CA 1.052 59.161 58.100 0.015 0.000 1.133 125 Y CB -0.068 38.395 38.460 0.005 0.000 0.987 125 Y HN 0.062 nan 8.280 nan 0.000 0.502 129 E N 0.730 120.802 120.200 -0.212 0.000 2.028 129 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 129 E C 2.152 178.665 176.600 -0.146 0.000 0.988 129 E CA 1.728 58.004 56.400 -0.208 0.000 0.799 129 E CB -0.076 29.413 29.700 -0.351 0.000 0.755 129 E HN 0.467 nan 8.360 nan 0.000 0.447 130 S N -0.059 115.547 115.700 -0.156 0.000 2.389 130 S HA -0.320 4.150 4.470 -0.000 0.000 0.231 130 S C 2.021 176.504 174.600 -0.195 0.000 1.052 130 S CA 2.165 60.279 58.200 -0.143 0.000 1.053 130 S CB -0.309 62.814 63.200 -0.128 0.000 0.886 130 S HN 0.346 nan 8.310 nan 0.000 0.456 131 Q N -0.750 118.862 119.800 -0.312 0.000 2.089 131 Q HA 0.188 4.528 4.340 -0.000 0.000 0.195 131 Q C 0.956 176.579 176.000 -0.628 0.000 0.963 131 Q CA 1.614 57.065 55.803 -0.587 0.000 0.834 131 Q CB -0.173 27.983 28.738 -0.970 0.000 0.906 131 Q HN 0.637 nan 8.270 nan 0.000 0.452 132 F N -0.977 118.944 119.950 -0.047 0.000 2.746 132 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 132 F C 1.076 176.851 175.800 -0.041 0.000 1.097 132 F CA 0.268 58.246 58.000 -0.037 0.000 1.195 132 F CB 0.655 39.638 39.000 -0.029 0.000 1.056 132 F HN 0.203 nan 8.300 nan 0.000 0.562 133 G N 1.037 109.881 108.800 0.073 0.000 2.593 133 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.237 133 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.237 133 G C 1.014 175.932 174.900 0.030 0.000 1.312 133 G CA 0.128 45.247 45.100 0.032 0.000 0.896 133 G HN 0.452 nan 8.290 nan 0.000 0.574 134 S N -0.415 115.303 115.700 0.030 0.000 2.436 134 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 134 S C 2.540 177.172 174.600 0.053 0.000 1.014 134 S CA 1.559 59.783 58.200 0.040 0.000 0.950 134 S CB -0.350 62.878 63.200 0.046 0.000 0.784 134 S HN 2.132 nan 8.310 nan 0.000 0.504 135 G N 1.779 110.609 108.800 0.050 0.000 2.440 135 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 135 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 135 G C 1.409 176.333 174.900 0.040 0.000 1.154 135 G CA 0.708 45.831 45.100 0.039 0.000 0.767 135 G HN 0.644 nan 8.290 nan 0.000 0.552 136 G N 0.577 109.425 108.800 0.080 0.000 2.402 136 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 136 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 136 G C 1.452 176.402 174.900 0.085 0.000 1.162 136 G CA 1.183 46.334 45.100 0.084 0.000 0.777 136 G HN 0.308 nan 8.290 nan 0.000 0.539 137 D N 0.527 120.969 120.400 0.071 0.000 2.106 137 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 137 D C 2.216 178.623 176.300 0.180 0.000 0.997 137 D CA 1.117 55.194 54.000 0.128 0.000 0.834 137 D CB -0.206 40.677 40.800 0.138 0.000 0.956 137 D HN 0.315 nan 8.370 nan 0.000 0.448 138 K N 0.461 120.938 120.400 0.128 0.000 2.032 138 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 138 K C 2.016 178.701 176.600 0.142 0.000 1.048 138 K CA 1.449 57.807 56.287 0.118 0.000 0.927 138 K CB 0.017 32.559 32.500 0.071 0.000 0.712 138 K HN -0.077 nan 8.250 nan 0.000 0.441 139 E N 1.135 121.402 120.200 0.112 0.000 2.106 139 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 139 E C 1.924 178.655 176.600 0.218 0.000 0.984 139 E CA 0.826 57.314 56.400 0.146 0.000 0.806 139 E CB -0.257 29.466 29.700 0.038 0.000 0.750 139 E HN 0.322 nan 8.360 nan 0.000 0.458 140 L N 0.315 121.633 121.223 0.158 0.000 2.093 140 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 140 L C 1.941 178.897 176.870 0.143 0.000 1.085 140 L CA 1.798 56.726 54.840 0.147 0.000 0.755 140 L CB -0.297 41.858 42.059 0.160 0.000 0.904 140 L HN 0.239 nan 8.230 nan 0.000 0.435 141 E N -0.705 119.598 120.200 0.172 0.000 2.058 141 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 141 E C 1.693 178.371 176.600 0.129 0.000 0.997 141 E CA 2.046 58.527 56.400 0.135 0.000 0.801 141 E CB -0.363 29.421 29.700 0.141 0.000 0.746 141 E HN 0.636 nan 8.360 nan 0.000 0.450 142 W N 1.433 122.745 121.300 0.020 0.000 2.333 142 W HA -0.219 4.441 4.660 -0.000 0.000 0.316 142 W C 1.769 178.291 176.519 0.005 0.000 1.215 142 W CA 1.584 58.934 57.345 0.008 0.000 1.278 142 W CB -0.502 28.958 29.460 0.000 0.000 1.154 142 W HN -0.019 nan 8.180 nan 0.000 0.486 143 L N 0.153 121.289 121.223 -0.145 0.000 2.043 143 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 143 L C 2.537 179.230 176.870 -0.294 0.000 1.075 143 L CA 1.760 56.392 54.840 -0.347 0.000 0.752 143 L CB -0.976 41.044 42.059 -0.066 0.000 0.891 143 L HN 0.047 nan 8.230 nan 0.000 0.432 144 I N -0.326 120.157 120.570 -0.146 0.000 2.163 144 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 144 I C 2.645 178.670 176.117 -0.153 0.000 1.085 144 I CA 1.536 62.769 61.300 -0.111 0.000 1.347 144 I CB -0.867 37.106 38.000 -0.044 0.000 1.044 144 I HN 0.303 nan 8.210 nan 0.000 0.408 145 G N 0.271 108.967 108.800 -0.174 0.000 2.459 145 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 145 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 145 G C 1.813 176.560 174.900 -0.254 0.000 1.183 145 G CA 0.642 45.637 45.100 -0.174 0.000 0.776 145 G HN 0.251 nan 8.290 nan 0.000 0.552 146 R N 0.122 120.342 120.500 -0.466 0.000 2.091 146 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 146 R C 3.048 179.184 176.300 -0.272 0.000 1.136 146 R CA 1.601 57.427 56.100 -0.457 0.000 0.959 146 R CB -0.297 29.538 30.300 -0.775 0.000 0.856 146 R HN 0.385 nan 8.270 nan 0.000 0.437 147 S N 1.191 116.744 115.700 -0.245 0.000 2.359 147 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 147 S C 1.767 176.302 174.600 -0.110 0.000 1.035 147 S CA 0.937 59.044 58.200 -0.154 0.000 1.018 147 S CB -0.332 62.792 63.200 -0.127 0.000 0.876 147 S HN 0.291 nan 8.310 nan 0.000 0.448 148 L N 1.460 122.621 121.223 -0.103 0.000 2.042 148 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 148 L C 2.072 178.904 176.870 -0.064 0.000 1.076 148 L CA 1.770 56.567 54.840 -0.071 0.000 0.749 148 L CB -0.891 41.130 42.059 -0.063 0.000 0.893 148 L HN 0.313 nan 8.230 nan 0.000 0.432 149 I N -0.356 120.167 120.570 -0.078 0.000 2.226 149 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 149 I C 1.921 178.005 176.117 -0.055 0.000 1.100 149 I CA 0.583 61.847 61.300 -0.061 0.000 1.374 149 I CB -0.003 37.959 38.000 -0.064 0.000 1.057 149 I HN 0.441 nan 8.210 nan 0.000 0.413 153 K N 0.000 120.389 120.400 -0.019 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 153 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543