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 1jyr_1_A DATA FIRST_RESID 56 DATA SEQUENCE GSMAWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 56 G C 0.000 174.846 174.900 -0.091 0.000 0.946 56 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 57 S N 0.092 115.724 115.700 -0.113 0.000 2.584 57 S HA 0.521 4.992 4.470 0.002 0.000 0.270 57 S C 0.734 175.196 174.600 -0.231 0.000 1.346 57 S CA -0.370 57.727 58.200 -0.172 0.000 1.018 57 S CB 0.646 63.746 63.200 -0.167 0.000 0.899 57 S HN 0.564 nan 8.310 nan 0.000 0.542 58 M N 1.808 121.176 119.600 -0.387 0.000 2.238 58 M HA 0.205 4.686 4.480 0.002 0.000 0.347 58 M C 1.275 177.274 176.300 -0.501 0.000 1.173 58 M CA -0.249 54.681 55.300 -0.617 0.000 1.147 58 M CB 0.406 32.194 32.600 -1.353 0.000 1.547 58 M HN 0.998 nan 8.290 nan 0.000 0.455 59 A N 4.129 126.754 122.820 -0.324 0.000 2.235 59 A HA -0.016 4.305 4.320 0.002 0.000 0.208 59 A C 1.289 178.872 177.584 -0.001 0.000 1.172 59 A CA 0.353 52.316 52.037 -0.124 0.000 0.786 59 A CB -0.424 18.594 19.000 0.030 0.000 0.804 59 A HN 0.951 nan 8.150 nan 0.000 0.479 60 W N -3.704 117.624 121.300 0.047 0.000 3.008 60 W HA 0.424 5.085 4.660 0.002 0.000 0.355 60 W C -0.324 176.336 176.519 0.235 0.000 1.095 60 W CA -0.915 56.439 57.345 0.015 0.000 1.738 60 W CB -0.599 28.689 29.460 -0.286 0.000 1.091 60 W HN 0.177 nan 8.180 nan 0.000 0.574 61 F N 1.881 121.855 119.950 0.039 0.000 2.391 61 F HA 0.391 4.918 4.527 0.001 0.000 0.359 61 F C -0.331 175.516 175.800 0.079 0.000 1.122 61 F CA -1.199 56.875 58.000 0.123 0.000 1.120 61 F CB 0.608 39.481 39.000 -0.212 0.000 1.142 61 F HN -0.262 nan 8.300 nan 0.000 0.483 62 F N 4.031 123.693 119.950 -0.479 0.000 2.654 62 F HA 0.390 4.918 4.527 0.001 0.000 0.303 62 F C 1.201 176.800 175.800 -0.335 0.000 1.099 62 F CA 0.149 57.977 58.000 -0.287 0.000 1.270 62 F CB -0.021 38.886 39.000 -0.154 0.000 1.024 62 F HN 0.761 nan 8.300 nan 0.000 0.548 63 G N 0.997 109.442 108.800 -0.592 0.000 2.552 63 G HA2 -0.346 3.615 3.960 0.002 0.000 0.265 63 G HA3 -0.346 3.615 3.960 0.002 0.000 0.265 63 G C 0.109 174.949 174.900 -0.099 0.000 1.234 63 G CA -0.366 44.594 45.100 -0.233 0.000 0.944 63 G HN 0.235 nan 8.290 nan 0.000 0.568 64 K N 0.733 121.131 120.400 -0.003 0.000 2.231 64 K HA 0.557 4.878 4.320 0.002 0.000 0.255 64 K C -0.070 176.536 176.600 0.011 0.000 1.108 64 K CA -0.425 55.864 56.287 0.004 0.000 0.997 64 K CB -0.188 32.322 32.500 0.017 0.000 1.549 64 K HN 0.550 nan 8.250 nan 0.000 0.419 65 I N 3.676 124.254 120.570 0.014 0.000 2.603 65 I HA 0.506 4.677 4.170 0.002 0.000 0.300 65 I C -2.580 173.539 176.117 0.004 0.000 1.017 65 I CA -2.864 58.453 61.300 0.027 0.000 1.098 65 I CB 2.144 40.184 38.000 0.066 0.000 1.279 65 I HN 0.383 nan 8.210 nan 0.000 0.437 66 P HA 0.202 nan 4.420 nan 0.000 0.272 66 P C -0.003 177.279 177.300 -0.030 0.000 1.223 66 P CA -0.217 62.870 63.100 -0.021 0.000 0.784 66 P CB 0.635 32.324 31.700 -0.018 0.000 0.923 67 R N 2.755 123.213 120.500 -0.070 0.000 2.113 67 R HA -0.244 4.097 4.340 0.002 0.000 0.244 67 R C 1.758 178.028 176.300 -0.049 0.000 1.142 67 R CA 2.305 58.334 56.100 -0.118 0.000 0.953 67 R CB -0.931 29.215 30.300 -0.256 0.000 0.860 67 R HN 0.542 nan 8.270 nan 0.000 0.438 68 A N 0.810 123.605 122.820 -0.043 0.000 1.969 68 A HA -0.167 4.154 4.320 0.002 0.000 0.218 68 A C 2.074 179.663 177.584 0.009 0.000 1.169 68 A CA 1.507 53.539 52.037 -0.008 0.000 0.635 68 A CB -0.416 18.575 19.000 -0.015 0.000 0.810 68 A HN 0.417 nan 8.150 nan 0.000 0.445 69 K N -0.316 120.086 120.400 0.003 0.000 2.155 69 K HA 0.005 4.326 4.320 0.002 0.000 0.203 69 K C 2.111 178.711 176.600 -0.000 0.000 1.052 69 K CA 0.964 57.255 56.287 0.006 0.000 0.948 69 K CB -0.269 32.238 32.500 0.012 0.000 0.728 69 K HN 0.364 nan 8.250 nan 0.000 0.448 70 A N 1.470 124.291 122.820 0.002 0.000 1.933 70 A HA -0.182 4.139 4.320 0.002 0.000 0.218 70 A C 1.793 179.380 177.584 0.005 0.000 1.175 70 A CA 1.565 53.587 52.037 -0.025 0.000 0.628 70 A CB -0.394 18.623 19.000 0.029 0.000 0.814 70 A HN 0.434 nan 8.150 nan 0.000 0.444 71 E N -0.621 119.623 120.200 0.073 0.000 2.077 71 E HA -0.220 4.131 4.350 0.002 0.000 0.193 71 E C 2.074 178.682 176.600 0.013 0.000 0.989 71 E CA 1.143 57.578 56.400 0.059 0.000 0.800 71 E CB -0.191 29.570 29.700 0.101 0.000 0.746 71 E HN 0.816 nan 8.360 nan 0.000 0.452 72 E N 0.986 121.192 120.200 0.009 0.000 2.070 72 E HA -0.267 4.084 4.350 0.002 0.000 0.197 72 E C 2.171 178.763 176.600 -0.012 0.000 1.004 72 E CA 1.413 57.813 56.400 -0.000 0.000 0.805 72 E CB -0.093 29.610 29.700 0.003 0.000 0.744 72 E HN 0.181 nan 8.360 nan 0.000 0.451 73 M N 0.309 119.894 119.600 -0.025 0.000 2.117 73 M HA -0.152 4.329 4.480 0.002 0.000 0.262 73 M C 2.018 178.285 176.300 -0.056 0.000 1.065 73 M CA 1.427 56.702 55.300 -0.041 0.000 1.114 73 M CB 0.030 32.583 32.600 -0.078 0.000 1.361 73 M HN 0.161 nan 8.290 nan 0.000 0.408 74 L N -0.149 121.034 121.223 -0.067 0.000 2.217 74 L HA -0.101 4.240 4.340 0.002 0.000 0.211 74 L C 2.687 179.539 176.870 -0.031 0.000 1.107 74 L CA 1.087 55.893 54.840 -0.056 0.000 0.783 74 L CB -0.758 41.267 42.059 -0.056 0.000 0.919 74 L HN 0.506 nan 8.230 nan 0.000 0.442 75 S N -0.106 115.579 115.700 -0.025 0.000 2.419 75 S HA -0.210 4.261 4.470 0.002 0.000 0.235 75 S C 1.825 176.409 174.600 -0.027 0.000 1.019 75 S CA 0.979 59.166 58.200 -0.021 0.000 0.982 75 S CB -0.289 62.903 63.200 -0.014 0.000 0.789 75 S HN 0.416 nan 8.310 nan 0.000 0.490 76 K N 0.582 120.966 120.400 -0.027 0.000 2.418 76 K HA 0.150 4.471 4.320 0.002 0.000 0.195 76 K C 0.425 177.000 176.600 -0.042 0.000 1.035 76 K CA 0.261 56.530 56.287 -0.029 0.000 1.003 76 K CB 0.061 32.549 32.500 -0.019 0.000 0.793 76 K HN 0.436 nan 8.250 nan 0.000 0.494 77 Q N 0.643 120.418 119.800 -0.043 0.000 2.306 77 Q HA 0.063 4.404 4.340 0.002 0.000 0.241 77 Q C 0.890 176.828 176.000 -0.104 0.000 0.948 77 Q CA 0.248 56.015 55.803 -0.058 0.000 0.886 77 Q CB 1.098 29.824 28.738 -0.019 0.000 1.227 77 Q HN 0.307 nan 8.270 nan 0.000 0.457 78 R N -0.130 120.238 120.500 -0.221 0.000 2.308 78 R HA 0.200 4.541 4.340 0.002 0.000 0.202 78 R C 0.058 176.199 176.300 -0.265 0.000 0.898 78 R CA 0.040 55.979 56.100 -0.268 0.000 1.046 78 R CB 0.361 30.470 30.300 -0.319 0.000 1.026 78 R HN 0.419 nan 8.270 nan 0.000 0.512 79 H N 1.333 120.420 119.070 0.028 0.000 2.463 79 H HA 0.258 4.814 4.556 0.000 0.000 0.332 79 H C -0.626 174.735 175.328 0.056 0.000 1.127 79 H CA -0.993 55.080 56.048 0.041 0.000 1.238 79 H CB 1.154 30.954 29.762 0.062 0.000 1.478 79 H HN -0.012 nan 8.280 nan 0.000 0.499 80 D N 0.609 121.120 120.400 0.185 0.000 2.424 80 D HA 0.205 4.846 4.640 0.002 0.000 0.244 80 D C 1.439 177.880 176.300 0.236 0.000 1.134 80 D CA 1.342 55.445 54.000 0.171 0.000 0.881 80 D CB 1.079 41.982 40.800 0.172 0.000 1.191 80 D HN 0.904 nan 8.370 nan 0.000 0.445 81 G N 1.209 110.152 108.800 0.237 0.000 2.213 81 G HA2 -0.189 3.772 3.960 0.002 0.000 0.226 81 G HA3 -0.189 3.772 3.960 0.002 0.000 0.226 81 G C 0.525 175.582 174.900 0.261 0.000 0.992 81 G CA 0.151 45.373 45.100 0.203 0.000 0.632 81 G HN 0.854 nan 8.290 nan 0.000 0.511 82 A N 0.327 123.295 122.820 0.247 0.000 2.540 82 A HA 0.631 4.952 4.320 0.002 0.000 0.239 82 A C 0.068 177.811 177.584 0.265 0.000 1.061 82 A CA 1.186 53.368 52.037 0.242 0.000 0.758 82 A CB -0.312 18.768 19.000 0.135 0.000 0.991 82 A HN 1.896 nan 8.150 nan 0.000 0.502 83 F N 0.410 120.370 119.950 0.017 0.000 2.711 83 F HA 0.771 5.299 4.527 0.002 0.000 0.313 83 F C -1.303 174.485 175.800 -0.020 0.000 1.141 83 F CA -1.468 56.517 58.000 -0.024 0.000 0.941 83 F CB 1.260 40.234 39.000 -0.042 0.000 1.349 83 F HN 0.654 nan 8.300 nan 0.000 0.464 84 L N 0.606 121.743 121.223 -0.143 0.000 2.518 84 L HA 0.722 5.063 4.340 0.002 0.000 0.257 84 L C -1.859 175.081 176.870 0.116 0.000 0.980 84 L CA -1.003 53.704 54.840 -0.222 0.000 0.837 84 L CB 1.870 43.571 42.059 -0.597 0.000 1.410 84 L HN 0.662 nan 8.230 nan 0.000 0.410 85 I N 2.064 122.796 120.570 0.271 0.000 2.392 85 I HA 0.609 4.780 4.170 0.002 0.000 0.295 85 I C -0.111 176.080 176.117 0.124 0.000 0.985 85 I CA -0.302 61.167 61.300 0.282 0.000 1.221 85 I CB 1.679 39.962 38.000 0.472 0.000 1.366 85 I HN 0.908 nan 8.210 nan 0.000 0.467 86 R N 3.966 124.539 120.500 0.123 0.000 2.837 86 R HA 0.625 4.966 4.340 0.002 0.000 0.271 86 R C -0.984 175.388 176.300 0.120 0.000 0.993 86 R CA -0.941 55.169 56.100 0.016 0.000 0.931 86 R CB 1.837 32.148 30.300 0.019 0.000 1.206 86 R HN 0.419 nan 8.270 nan 0.000 0.474 87 E N 1.241 121.462 120.200 0.034 0.000 2.229 87 E HA 0.077 4.428 4.350 0.002 0.000 0.283 87 E C -0.583 175.980 176.600 -0.061 0.000 1.030 87 E CA -0.376 56.009 56.400 -0.025 0.000 0.836 87 E CB 1.634 31.334 29.700 -0.000 0.000 1.068 87 E HN 0.466 nan 8.360 nan 0.000 0.401 88 S N 2.374 118.013 115.700 -0.103 0.000 2.549 88 S HA -0.052 4.419 4.470 0.002 0.000 0.286 88 S C 1.153 175.709 174.600 -0.073 0.000 1.314 88 S CA -0.169 57.986 58.200 -0.075 0.000 1.062 88 S CB 0.451 63.602 63.200 -0.082 0.000 0.865 88 S HN 0.602 nan 8.310 nan 0.000 0.498 89 E N 2.944 123.109 120.200 -0.058 0.000 2.318 89 E HA -0.032 4.319 4.350 0.002 0.000 0.193 89 E C 1.580 178.149 176.600 -0.051 0.000 0.998 89 E CA 0.887 57.257 56.400 -0.049 0.000 0.859 89 E CB -0.237 29.437 29.700 -0.043 0.000 0.812 89 E HN 0.678 nan 8.360 nan 0.000 0.492 90 S N 0.755 116.421 115.700 -0.058 0.000 2.478 90 S HA 0.262 4.733 4.470 0.002 0.000 0.222 90 S C 1.075 175.645 174.600 -0.051 0.000 1.008 90 S CA 0.060 58.228 58.200 -0.053 0.000 0.928 90 S CB 0.407 63.571 63.200 -0.059 0.000 0.781 90 S HN 0.323 nan 8.310 nan 0.000 0.518 91 A N 2.308 125.093 122.820 -0.059 0.000 2.815 91 A HA 0.684 5.005 4.320 0.002 0.000 0.318 91 A C -3.131 174.407 177.584 -0.076 0.000 1.186 91 A CA -1.626 50.376 52.037 -0.059 0.000 0.754 91 A CB 0.526 19.493 19.000 -0.055 0.000 1.151 91 A HN 0.215 nan 8.150 nan 0.000 0.452 92 P HA 0.286 nan 4.420 nan 0.000 0.262 92 P C 1.213 178.456 177.300 -0.094 0.000 1.182 92 P CA 2.097 65.150 63.100 -0.078 0.000 0.761 92 P CB 0.815 32.486 31.700 -0.049 0.000 0.795 93 G N 1.590 110.300 108.800 -0.150 0.000 2.195 93 G HA2 -0.171 3.790 3.960 0.002 0.000 0.246 93 G HA3 -0.171 3.790 3.960 0.002 0.000 0.246 93 G C -0.111 174.624 174.900 -0.275 0.000 0.984 93 G CA -0.264 44.734 45.100 -0.170 0.000 0.633 93 G HN 0.513 nan 8.290 nan 0.000 0.525 94 D N -0.198 120.033 120.400 -0.282 0.000 2.217 94 D HA 0.707 5.348 4.640 0.002 0.000 0.248 94 D C -0.010 176.024 176.300 -0.443 0.000 1.008 94 D CA -0.238 53.617 54.000 -0.242 0.000 0.914 94 D CB 0.930 41.679 40.800 -0.086 0.000 1.182 94 D HN 0.065 nan 8.370 nan 0.000 0.451 95 F N 0.044 120.062 119.950 0.113 0.000 2.470 95 F HA 0.486 5.014 4.527 0.002 0.000 0.329 95 F C 0.743 176.586 175.800 0.070 0.000 1.072 95 F CA -0.526 57.542 58.000 0.112 0.000 0.989 95 F CB 1.539 40.634 39.000 0.158 0.000 1.193 95 F HN -0.021 nan 8.300 nan 0.000 0.481 96 S N 2.492 118.338 115.700 0.243 0.000 2.536 96 S HA 0.581 5.052 4.470 0.002 0.000 0.298 96 S C -1.244 173.476 174.600 0.200 0.000 1.083 96 S CA -0.741 57.564 58.200 0.175 0.000 0.995 96 S CB 1.800 65.069 63.200 0.114 0.000 1.058 96 S HN 0.588 nan 8.310 nan 0.000 0.488 97 L N 2.412 123.753 121.223 0.196 0.000 2.305 97 L HA 0.634 4.975 4.340 0.002 0.000 0.284 97 L C -0.917 176.093 176.870 0.233 0.000 1.013 97 L CA -0.141 54.809 54.840 0.184 0.000 0.819 97 L CB 1.291 43.389 42.059 0.064 0.000 1.227 97 L HN 0.592 nan 8.230 nan 0.000 0.417 98 S N 4.268 120.078 115.700 0.184 0.000 2.482 98 S HA 0.721 5.192 4.470 0.002 0.000 0.303 98 S C -0.738 173.909 174.600 0.078 0.000 1.091 98 S CA -0.575 57.674 58.200 0.081 0.000 1.057 98 S CB 1.884 65.136 63.200 0.086 0.000 1.031 98 S HN 0.575 nan 8.310 nan 0.000 0.485 99 V N 1.155 121.090 119.914 0.035 0.000 2.888 99 V HA 0.720 4.841 4.120 0.002 0.000 0.309 99 V C -0.984 175.153 176.094 0.073 0.000 1.114 99 V CA -1.153 61.206 62.300 0.100 0.000 0.940 99 V CB 1.795 33.672 31.823 0.090 0.000 1.021 99 V HN 0.792 nan 8.190 nan 0.000 0.426 100 K N 3.646 124.108 120.400 0.102 0.000 2.172 100 K HA 0.722 5.043 4.320 0.002 0.000 0.276 100 K C -1.569 175.152 176.600 0.201 0.000 1.013 100 K CA -0.482 55.866 56.287 0.101 0.000 0.913 100 K CB 1.342 33.881 32.500 0.065 0.000 1.055 100 K HN 0.866 nan 8.250 nan 0.000 0.461 101 F N 2.809 122.765 119.950 0.010 0.000 2.605 101 F HA 0.374 4.902 4.527 0.002 0.000 0.320 101 F C 0.165 175.970 175.800 0.008 0.000 1.159 101 F CA 0.122 58.130 58.000 0.013 0.000 0.999 101 F CB 1.872 40.876 39.000 0.007 0.000 1.258 101 F HN 0.766 nan 8.300 nan 0.000 0.464 102 G N 4.438 112.751 108.800 -0.813 0.000 2.350 102 G HA2 -0.370 3.591 3.960 0.002 0.000 0.298 102 G HA3 -0.370 3.591 3.960 0.002 0.000 0.298 102 G C 0.234 175.011 174.900 -0.206 0.000 1.037 102 G CA 0.641 45.387 45.100 -0.590 0.000 1.074 102 G HN 1.307 nan 8.290 nan 0.000 0.511 103 N N -1.211 117.400 118.700 -0.147 0.000 2.725 103 N HA -0.164 4.577 4.740 0.002 0.000 0.249 103 N C -0.116 175.374 175.510 -0.034 0.000 1.103 103 N CA 2.073 55.078 53.050 -0.074 0.000 0.707 103 N CB -0.538 37.912 38.487 -0.061 0.000 1.043 103 N HN 0.996 nan 8.380 nan 0.000 0.553 104 D N -1.919 118.474 120.400 -0.011 0.000 2.583 104 D HA 0.630 5.271 4.640 0.002 0.000 0.248 104 D C -1.210 175.102 176.300 0.021 0.000 1.209 104 D CA -0.442 53.568 54.000 0.016 0.000 0.848 104 D CB 1.730 42.553 40.800 0.038 0.000 1.431 104 D HN -0.161 nan 8.370 nan 0.000 0.436 105 V N 1.981 121.890 119.914 -0.008 0.000 2.540 105 V HA 0.477 4.598 4.120 0.002 0.000 0.302 105 V C -0.415 175.576 176.094 -0.172 0.000 1.035 105 V CA -0.608 61.643 62.300 -0.081 0.000 0.873 105 V CB 1.656 33.416 31.823 -0.105 0.000 0.992 105 V HN 0.463 nan 8.190 nan 0.000 0.428 106 Q N 3.282 122.962 119.800 -0.201 0.000 2.348 106 Q HA 0.596 4.937 4.340 0.002 0.000 0.271 106 Q C -1.315 174.432 176.000 -0.421 0.000 1.067 106 Q CA -0.840 54.823 55.803 -0.235 0.000 0.839 106 Q CB 2.517 31.240 28.738 -0.025 0.000 1.354 106 Q HN 0.707 nan 8.270 nan 0.000 0.447 107 H N 1.251 120.249 119.070 -0.119 0.000 2.495 107 H HA 0.448 5.005 4.556 0.001 0.000 0.348 107 H C -1.123 174.024 175.328 -0.302 0.000 1.113 107 H CA -0.316 55.690 56.048 -0.069 0.000 1.195 107 H CB 0.947 30.669 29.762 -0.067 0.000 1.521 107 H HN 0.442 nan 8.280 nan 0.000 0.509 108 F N 0.939 120.905 119.950 0.026 0.000 2.546 108 F HA 0.304 4.832 4.527 0.002 0.000 0.320 108 F C 0.516 176.269 175.800 -0.078 0.000 1.076 108 F CA -0.913 57.036 58.000 -0.085 0.000 0.928 108 F CB 1.999 40.899 39.000 -0.166 0.000 1.189 108 F HN 0.269 nan 8.300 nan 0.000 0.465 109 K N 1.690 122.091 120.400 0.002 0.000 2.156 109 K HA 0.607 4.928 4.320 0.002 0.000 0.271 109 K C -1.290 175.283 176.600 -0.046 0.000 0.995 109 K CA -0.495 55.781 56.287 -0.017 0.000 0.890 109 K CB 1.290 33.744 32.500 -0.077 0.000 1.073 109 K HN 0.511 nan 8.250 nan 0.000 0.454 110 V N 6.403 126.337 119.914 0.034 0.000 2.427 110 V HA 0.142 4.262 4.120 0.002 0.000 0.268 110 V C 0.274 176.353 176.094 -0.024 0.000 1.046 110 V CA -0.428 61.888 62.300 0.027 0.000 0.970 110 V CB 0.427 32.357 31.823 0.179 0.000 1.001 110 V HN 0.686 nan 8.190 nan 0.000 0.476 111 L N 5.636 126.680 121.223 -0.298 0.000 2.399 111 L HA 0.623 4.964 4.340 0.002 0.000 0.266 111 L C 0.299 177.008 176.870 -0.268 0.000 1.114 111 L CA -0.387 54.151 54.840 -0.504 0.000 0.804 111 L CB 0.844 42.138 42.059 -1.274 0.000 1.146 111 L HN 0.561 nan 8.230 nan 0.000 0.451 112 R N 0.796 121.270 120.500 -0.045 0.000 2.628 112 R HA 0.303 4.644 4.340 0.002 0.000 0.288 112 R C -1.335 175.105 176.300 0.234 0.000 0.980 112 R CA -0.606 55.555 56.100 0.102 0.000 0.891 112 R CB 1.759 32.041 30.300 -0.030 0.000 1.188 112 R HN 0.779 nan 8.270 nan 0.000 0.450 113 D N 2.088 122.647 120.400 0.264 0.000 2.567 113 D HA 0.199 4.840 4.640 0.002 0.000 0.275 113 D C 0.996 177.330 176.300 0.057 0.000 1.195 113 D CA -0.432 53.677 54.000 0.182 0.000 1.087 113 D CB 0.071 40.915 40.800 0.072 0.000 1.165 113 D HN 0.529 nan 8.370 nan 0.000 0.609 114 G N -1.351 107.465 108.800 0.027 0.000 2.509 114 G HA2 0.076 4.037 3.960 0.002 0.000 0.218 114 G HA3 0.076 4.037 3.960 0.002 0.000 0.218 114 G C 1.093 175.987 174.900 -0.010 0.000 1.124 114 G CA 0.709 45.813 45.100 0.005 0.000 0.776 114 G HN 0.625 nan 8.290 nan 0.000 0.547 115 A N -0.615 122.192 122.820 -0.021 0.000 2.308 115 A HA 0.519 4.840 4.320 0.002 0.000 0.217 115 A C 1.859 179.422 177.584 -0.034 0.000 1.216 115 A CA 1.076 53.096 52.037 -0.028 0.000 0.864 115 A CB -0.209 18.768 19.000 -0.038 0.000 0.902 115 A HN 1.435 nan 8.150 nan 0.000 0.499 116 G N -0.346 108.428 108.800 -0.044 0.000 2.141 116 G HA2 -0.243 3.718 3.960 0.002 0.000 0.242 116 G HA3 -0.243 3.718 3.960 0.002 0.000 0.242 116 G C 0.162 174.951 174.900 -0.185 0.000 0.982 116 G CA 0.490 45.531 45.100 -0.099 0.000 0.662 116 G HN 0.564 nan 8.290 nan 0.000 0.527 117 K N -0.596 119.753 120.400 -0.084 0.000 2.098 117 K HA 0.604 4.925 4.320 0.002 0.000 0.257 117 K C -0.316 176.318 176.600 0.056 0.000 0.999 117 K CA -0.583 55.689 56.287 -0.025 0.000 0.924 117 K CB 0.786 33.300 32.500 0.022 0.000 1.028 117 K HN 0.212 nan 8.250 nan 0.000 0.466 118 Y N 1.308 121.778 120.300 0.284 0.000 2.387 118 Y HA 0.465 5.017 4.550 0.002 0.000 0.330 118 Y C -0.059 176.141 175.900 0.501 0.000 1.133 118 Y CA -0.558 57.733 58.100 0.319 0.000 1.152 118 Y CB 0.994 39.597 38.460 0.238 0.000 1.215 118 Y HN 0.507 nan 8.280 nan 0.000 0.466 119 F N -1.378 118.777 119.950 0.340 0.000 2.741 119 F HA 0.510 5.038 4.527 0.002 0.000 0.311 119 F C -1.331 174.554 175.800 0.142 0.000 1.149 119 F CA -1.153 57.021 58.000 0.289 0.000 0.930 119 F CB 0.886 39.971 39.000 0.142 0.000 1.312 119 F HN 0.283 nan 8.300 nan 0.000 0.450 120 L N -0.765 120.562 121.223 0.173 0.000 2.445 120 L HA 0.281 4.622 4.340 0.002 0.000 0.207 120 L C 0.695 177.361 176.870 -0.341 0.000 1.053 120 L CA 0.638 55.316 54.840 -0.271 0.000 0.841 120 L CB 0.310 42.149 42.059 -0.366 0.000 1.074 120 L HN 0.820 nan 8.230 nan 0.000 0.479 121 W N -1.730 119.802 121.300 0.387 0.000 4.366 121 W HA 0.157 4.818 4.660 0.001 0.000 0.201 121 W C 1.706 178.449 176.519 0.373 0.000 0.994 121 W CA 0.544 58.099 57.345 0.349 0.000 2.324 121 W CB 0.256 29.851 29.460 0.224 0.000 1.011 121 W HN -0.242 nan 8.180 nan 0.000 0.846 122 V N -3.406 116.801 119.914 0.490 0.000 3.229 122 V HA 0.334 4.455 4.120 0.002 0.000 0.239 122 V C 0.232 176.319 176.094 -0.013 0.000 1.390 122 V CA -0.209 62.183 62.300 0.153 0.000 1.231 122 V CB -0.363 31.536 31.823 0.127 0.000 1.025 122 V HN -0.188 nan 8.190 nan 0.000 0.461 123 V N 3.902 123.838 119.914 0.036 0.000 2.530 123 V HA 0.414 4.535 4.120 0.002 0.000 0.282 123 V C 0.008 175.802 176.094 -0.500 0.000 1.048 123 V CA -0.165 61.965 62.300 -0.283 0.000 0.997 123 V CB 0.921 32.528 31.823 -0.360 0.000 0.987 123 V HN 0.419 nan 8.190 nan 0.000 0.477 124 K N 4.677 124.647 120.400 -0.716 0.000 2.156 124 K HA 0.685 5.006 4.320 0.002 0.000 0.254 124 K C -1.116 174.936 176.600 -0.913 0.000 0.950 124 K CA -0.304 55.635 56.287 -0.580 0.000 0.849 124 K CB 2.048 34.360 32.500 -0.313 0.000 1.100 124 K HN 0.430 nan 8.250 nan 0.000 0.434 125 F N 0.242 120.250 119.950 0.096 0.000 2.588 125 F HA 0.321 4.849 4.527 0.002 0.000 0.314 125 F C 1.267 177.179 175.800 0.186 0.000 1.069 125 F CA -0.960 57.099 58.000 0.098 0.000 0.931 125 F CB 1.260 40.318 39.000 0.097 0.000 1.260 125 F HN 0.344 nan 8.300 nan 0.000 0.465 126 N N 0.209 119.107 118.700 0.330 0.000 2.467 126 N HA 0.012 4.753 4.740 0.002 0.000 0.184 126 N C -0.361 175.380 175.510 0.385 0.000 1.106 126 N CA 0.395 53.613 53.050 0.279 0.000 0.892 126 N CB 0.230 38.817 38.487 0.167 0.000 0.969 126 N HN 0.614 nan 8.380 nan 0.000 0.454 127 S N -1.797 114.134 115.700 0.386 0.000 2.596 127 S HA 0.409 4.880 4.470 0.002 0.000 0.270 127 S C 0.820 175.338 174.600 -0.135 0.000 1.155 127 S CA -0.795 57.522 58.200 0.196 0.000 0.827 127 S CB 1.046 64.311 63.200 0.110 0.000 1.130 127 S HN -0.084 nan 8.310 nan 0.000 0.467 128 L N 1.386 122.322 121.223 -0.479 0.000 2.046 128 L HA -0.080 4.261 4.340 0.002 0.000 0.208 128 L C 2.691 179.424 176.870 -0.229 0.000 1.077 128 L CA 1.814 56.354 54.840 -0.499 0.000 0.747 128 L CB -0.704 41.093 42.059 -0.438 0.000 0.896 128 L HN 0.902 nan 8.230 nan 0.000 0.432 129 N N -0.095 118.623 118.700 0.031 0.000 2.104 129 N HA -0.233 4.508 4.740 0.002 0.000 0.190 129 N C 1.757 177.248 175.510 -0.032 0.000 1.024 129 N CA 1.254 54.395 53.050 0.152 0.000 0.853 129 N CB 0.132 38.746 38.487 0.213 0.000 1.008 129 N HN 0.379 nan 8.380 nan 0.000 0.424 130 E N 0.033 120.207 120.200 -0.043 0.000 2.107 130 E HA -0.160 4.191 4.350 0.002 0.000 0.191 130 E C 1.917 178.250 176.600 -0.446 0.000 0.982 130 E CA 0.497 56.855 56.400 -0.070 0.000 0.809 130 E CB 0.007 29.779 29.700 0.121 0.000 0.756 130 E HN 0.302 nan 8.360 nan 0.000 0.459 131 L N 0.577 121.426 121.223 -0.624 0.000 2.027 131 L HA -0.143 4.198 4.340 0.002 0.000 0.206 131 L C 2.169 178.691 176.870 -0.579 0.000 1.074 131 L CA 1.354 55.536 54.840 -1.097 0.000 0.745 131 L CB -0.314 41.420 42.059 -0.541 0.000 0.898 131 L HN -0.056 nan 8.230 nan 0.000 0.433 132 V N 0.012 119.623 119.914 -0.505 0.000 2.295 132 V HA -0.290 3.831 4.120 0.002 0.000 0.246 132 V C 2.205 178.083 176.094 -0.360 0.000 1.049 132 V CA 2.086 64.058 62.300 -0.548 0.000 1.024 132 V CB -0.757 30.535 31.823 -0.884 0.000 0.648 132 V HN 0.477 nan 8.190 nan 0.000 0.447 133 D N -1.511 118.746 120.400 -0.238 0.000 2.183 133 D HA -0.145 4.496 4.640 0.002 0.000 0.203 133 D C 1.873 178.106 176.300 -0.113 0.000 0.969 133 D CA 1.016 54.945 54.000 -0.117 0.000 0.842 133 D CB -0.215 40.571 40.800 -0.023 0.000 0.957 133 D HN 0.579 nan 8.370 nan 0.000 0.484 134 Y N 1.262 121.375 120.300 -0.312 0.000 2.181 134 Y HA -0.208 4.343 4.550 0.002 0.000 0.288 134 Y C 1.953 177.634 175.900 -0.365 0.000 1.146 134 Y CA 1.629 59.541 58.100 -0.313 0.000 1.164 134 Y CB -0.163 38.035 38.460 -0.436 0.000 0.982 134 Y HN 0.124 nan 8.280 nan 0.000 0.515 135 H N 0.054 119.036 119.070 -0.145 0.000 2.543 135 H HA 0.138 4.695 4.556 0.001 0.000 0.269 135 H C 1.706 176.915 175.328 -0.199 0.000 1.005 135 H CA 0.457 56.388 56.048 -0.195 0.000 1.146 135 H CB 0.128 29.748 29.762 -0.237 0.000 1.353 135 H HN 0.453 nan 8.280 nan 0.000 0.595 136 R N 0.317 120.736 120.500 -0.135 0.000 2.236 136 R HA -0.034 4.307 4.340 0.002 0.000 0.208 136 R C 1.505 177.765 176.300 -0.067 0.000 1.036 136 R CA 1.218 57.267 56.100 -0.086 0.000 1.001 136 R CB 0.357 30.604 30.300 -0.089 0.000 0.896 136 R HN 0.181 nan 8.270 nan 0.000 0.464 137 S N -1.967 113.645 115.700 -0.146 0.000 2.847 137 S HA 0.173 4.644 4.470 0.002 0.000 0.254 137 S C 0.097 174.608 174.600 -0.148 0.000 1.039 137 S CA -0.583 57.463 58.200 -0.257 0.000 1.113 137 S CB 1.094 64.125 63.200 -0.282 0.000 1.092 137 S HN -0.129 nan 8.310 nan 0.000 0.620 138 T N 1.894 116.415 114.554 -0.055 0.000 2.881 138 T HA 0.539 4.890 4.350 0.002 0.000 0.290 138 T C -0.535 174.274 174.700 0.182 0.000 1.000 138 T CA -0.375 61.719 62.100 -0.010 0.000 0.978 138 T CB 1.833 70.416 68.868 -0.475 0.000 0.997 138 T HN 0.214 nan 8.240 nan 0.000 0.443 139 S N 1.194 116.938 115.700 0.074 0.000 2.568 139 S HA 0.107 4.578 4.470 0.002 0.000 0.282 139 S C 1.716 176.317 174.600 0.002 0.000 1.338 139 S CA -0.373 57.693 58.200 -0.224 0.000 1.045 139 S CB 0.306 63.273 63.200 -0.389 0.000 0.873 139 S HN 0.637 nan 8.310 nan 0.000 0.516 140 V N 2.265 122.056 119.914 -0.206 0.000 3.129 140 V HA 0.241 4.362 4.120 0.002 0.000 0.259 140 V C 0.915 176.966 176.094 -0.072 0.000 1.116 140 V CA 0.779 62.876 62.300 -0.338 0.000 1.127 140 V CB -0.520 30.813 31.823 -0.817 0.000 0.742 140 V HN 0.617 nan 8.190 nan 0.000 0.474 141 S N -0.272 115.378 115.700 -0.085 0.000 2.593 141 S HA 0.511 4.982 4.470 0.002 0.000 0.297 141 S C 0.782 175.288 174.600 -0.157 0.000 1.112 141 S CA -0.743 57.496 58.200 0.066 0.000 1.043 141 S CB 1.838 65.011 63.200 -0.045 0.000 1.054 141 S HN 0.433 nan 8.310 nan 0.000 0.516 142 R N 1.608 121.949 120.500 -0.264 0.000 2.246 142 R HA 0.101 4.442 4.340 0.002 0.000 0.199 142 R C 1.250 177.415 176.300 -0.225 0.000 0.984 142 R CA 1.116 56.983 56.100 -0.387 0.000 1.015 142 R CB -0.154 29.779 30.300 -0.611 0.000 0.930 142 R HN 0.879 nan 8.270 nan 0.000 0.475 143 N N -0.890 117.713 118.700 -0.162 0.000 2.197 143 N HA 0.031 4.772 4.740 0.002 0.000 0.201 143 N C -0.143 175.283 175.510 -0.140 0.000 1.148 143 N CA -0.229 52.748 53.050 -0.123 0.000 0.883 143 N CB 0.628 39.069 38.487 -0.075 0.000 1.012 143 N HN -0.142 nan 8.380 nan 0.000 0.507 144 Q N 0.651 120.314 119.800 -0.228 0.000 2.456 144 Q HA 0.267 4.607 4.340 0.002 0.000 0.283 144 Q C -1.317 174.399 176.000 -0.472 0.000 1.084 144 Q CA -0.463 55.123 55.803 -0.362 0.000 0.801 144 Q CB 2.104 30.474 28.738 -0.614 0.000 1.434 144 Q HN 0.236 nan 8.270 nan 0.000 0.419 145 Q N 1.419 120.916 119.800 -0.504 0.000 2.406 145 Q HA 0.496 4.837 4.340 0.002 0.000 0.242 145 Q C -0.503 175.005 176.000 -0.820 0.000 1.036 145 Q CA 0.105 55.544 55.803 -0.606 0.000 0.904 145 Q CB 0.558 29.129 28.738 -0.278 0.000 1.244 145 Q HN 0.366 nan 8.270 nan 0.000 0.478 146 I N 3.618 123.638 120.570 -0.917 0.000 2.448 146 I HA 0.335 4.506 4.170 0.002 0.000 0.281 146 I C -0.920 174.815 176.117 -0.638 0.000 1.027 146 I CA -0.556 60.364 61.300 -0.633 0.000 1.111 146 I CB 0.800 38.518 38.000 -0.471 0.000 1.236 146 I HN 0.419 nan 8.210 nan 0.000 0.452 147 F N 5.764 125.673 119.950 -0.069 0.000 2.436 147 F HA 0.476 5.003 4.527 0.001 0.000 0.340 147 F C 0.377 176.111 175.800 -0.111 0.000 1.113 147 F CA -0.861 57.080 58.000 -0.099 0.000 1.022 147 F CB 1.345 40.304 39.000 -0.069 0.000 1.128 147 F HN 0.145 nan 8.300 nan 0.000 0.466 148 L N 4.777 125.951 121.223 -0.081 0.000 2.453 148 L HA 0.330 4.671 4.340 0.002 0.000 0.272 148 L C 0.005 176.876 176.870 0.001 0.000 1.182 148 L CA -0.216 54.462 54.840 -0.270 0.000 0.858 148 L CB 0.198 41.710 42.059 -0.912 0.000 1.120 148 L HN 0.532 nan 8.230 nan 0.000 0.474 149 R N 1.701 122.349 120.500 0.247 0.000 2.574 149 R HA 0.339 4.680 4.340 0.002 0.000 0.288 149 R C -1.204 175.380 176.300 0.474 0.000 1.004 149 R CA -1.023 55.262 56.100 0.308 0.000 0.895 149 R CB 1.778 32.207 30.300 0.215 0.000 1.191 149 R HN 0.491 nan 8.270 nan 0.000 0.444 150 D N 2.208 122.839 120.400 0.384 0.000 2.382 150 D HA 0.214 4.855 4.640 0.002 0.000 0.240 150 D C 1.069 177.467 176.300 0.162 0.000 1.146 150 D CA 0.060 54.217 54.000 0.262 0.000 0.897 150 D CB 1.133 42.080 40.800 0.245 0.000 1.197 150 D HN 0.300 nan 8.370 nan 0.000 0.432 151 I N 0.000 120.618 120.570 0.081 0.000 2.984 151 I HA 0.000 4.171 4.170 0.002 0.000 0.288 151 I CA 0.000 61.356 61.300 0.094 0.000 1.566 151 I CB 0.000 38.041 38.000 0.069 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494