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 1fyr_1_A DATA FIRST_RESID 58 DATA SEQUENCE HPWFFGKIPR AKAEEMLSKQ RHDGAFLIRE SESAPGDFSL SVKFGNDVQH DATA SEQUENCE FKVLRDGAGK YFLWVVKFNS LNELVDYHRS TSVSRNQQIF LRDIE 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 58 H HA 0.000 nan 4.556 nan 0.000 0.296 58 H C 0.000 174.868 175.328 -0.767 0.000 0.993 58 H CA 0.000 55.575 56.048 -0.788 0.000 1.023 58 H CB 0.000 28.826 29.762 -1.561 0.000 1.292 59 P HA -0.042 nan 4.420 nan 0.000 0.237 59 P C 1.002 178.150 177.300 -0.253 0.000 1.178 59 P CA 0.805 63.719 63.100 -0.309 0.000 0.766 59 P CB 0.089 31.721 31.700 -0.114 0.000 0.876 60 W N -2.331 118.963 121.300 -0.010 0.000 3.177 60 W HA 0.308 4.968 4.660 -0.000 0.000 0.309 60 W C -0.079 176.521 176.519 0.135 0.000 1.224 60 W CA -0.685 56.640 57.345 -0.033 0.000 1.718 60 W CB -0.890 28.467 29.460 -0.172 0.000 1.078 60 W HN -0.238 nan 8.180 nan 0.000 0.618 61 F N 1.697 121.488 119.950 -0.264 0.000 2.410 61 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 61 F C -0.412 175.211 175.800 -0.294 0.000 1.106 61 F CA -1.209 56.739 58.000 -0.086 0.000 1.163 61 F CB 0.603 39.397 39.000 -0.344 0.000 1.129 61 F HN -0.238 nan 8.300 nan 0.000 0.516 62 F N 4.215 123.797 119.950 -0.614 0.000 2.814 62 F HA 0.334 4.861 4.527 0.000 0.000 0.326 62 F C 1.171 176.633 175.800 -0.563 0.000 1.159 62 F CA 0.192 57.930 58.000 -0.437 0.000 1.234 62 F CB 0.143 39.025 39.000 -0.197 0.000 1.016 62 F HN 0.810 nan 8.300 nan 0.000 0.510 63 G N 1.476 109.626 108.800 -1.083 0.000 2.672 63 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.324 63 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.324 63 G C 0.921 175.724 174.900 -0.163 0.000 1.286 63 G CA 0.494 45.288 45.100 -0.509 0.000 1.004 63 G HN 0.381 nan 8.290 nan 0.000 0.548 64 K N 0.460 120.839 120.400 -0.035 0.000 2.627 64 K HA 0.372 4.692 4.320 -0.000 0.000 0.212 64 K C 1.017 177.622 176.600 0.008 0.000 1.041 64 K CA -0.244 56.046 56.287 0.006 0.000 1.205 64 K CB 0.027 32.539 32.500 0.020 0.000 0.936 64 K HN 0.441 nan 8.250 nan 0.000 0.489 65 I N 2.580 123.157 120.570 0.012 0.000 2.598 65 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 65 I C -2.268 173.853 176.117 0.007 0.000 1.140 65 I CA -2.081 59.228 61.300 0.015 0.000 1.420 65 I CB 0.768 38.779 38.000 0.018 0.000 1.387 65 I HN 0.000 nan 8.210 nan 0.000 0.553 66 P HA 0.034 nan 4.420 nan 0.000 0.269 66 P C 0.116 177.409 177.300 -0.012 0.000 1.209 66 P CA -0.161 62.933 63.100 -0.010 0.000 0.776 66 P CB 0.492 32.184 31.700 -0.013 0.000 0.876 67 R N 2.911 123.389 120.500 -0.037 0.000 2.117 67 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 67 R C 1.727 178.022 176.300 -0.008 0.000 1.143 67 R CA 2.187 58.248 56.100 -0.065 0.000 0.968 67 R CB -0.868 29.301 30.300 -0.218 0.000 0.863 67 R HN 0.543 nan 8.270 nan 0.000 0.444 68 A N 0.835 123.644 122.820 -0.018 0.000 1.902 68 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 68 A C 2.014 179.602 177.584 0.007 0.000 1.181 68 A CA 1.586 53.624 52.037 0.001 0.000 0.623 68 A CB -0.271 18.723 19.000 -0.009 0.000 0.818 68 A HN 0.221 nan 8.150 nan 0.000 0.443 69 K N 0.028 120.425 120.400 -0.005 0.000 2.155 69 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 69 K C 2.076 178.655 176.600 -0.035 0.000 1.052 69 K CA 1.182 57.458 56.287 -0.019 0.000 0.948 69 K CB -0.565 31.921 32.500 -0.023 0.000 0.728 69 K HN 0.412 nan 8.250 nan 0.000 0.448 70 A N 0.979 123.790 122.820 -0.015 0.000 1.933 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 70 A C 1.916 179.502 177.584 0.003 0.000 1.175 70 A CA 1.578 53.599 52.037 -0.028 0.000 0.628 70 A CB -0.334 18.701 19.000 0.058 0.000 0.814 70 A HN 0.336 nan 8.150 nan 0.000 0.444 71 E N -0.223 120.015 120.200 0.063 0.000 2.047 71 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 71 E C 2.001 178.606 176.600 0.009 0.000 0.987 71 E CA 1.223 57.657 56.400 0.057 0.000 0.799 71 E CB -0.213 29.549 29.700 0.104 0.000 0.752 71 E HN 0.729 nan 8.360 nan 0.000 0.449 72 E N 0.771 120.970 120.200 -0.002 0.000 2.058 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 72 E C 2.125 178.704 176.600 -0.034 0.000 0.997 72 E CA 1.122 57.513 56.400 -0.015 0.000 0.801 72 E CB -0.189 29.501 29.700 -0.017 0.000 0.746 72 E HN 0.220 nan 8.360 nan 0.000 0.450 73 M N 0.773 120.336 119.600 -0.061 0.000 2.086 73 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 73 M C 2.137 178.386 176.300 -0.085 0.000 1.067 73 M CA 1.482 56.725 55.300 -0.095 0.000 1.116 73 M CB 0.036 32.530 32.600 -0.177 0.000 1.348 73 M HN 0.090 nan 8.290 nan 0.000 0.407 74 L N -0.146 121.033 121.223 -0.075 0.000 2.156 74 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 74 L C 2.613 179.472 176.870 -0.018 0.000 1.095 74 L CA 1.293 56.106 54.840 -0.045 0.000 0.770 74 L CB -0.690 41.353 42.059 -0.027 0.000 0.914 74 L HN 0.477 nan 8.230 nan 0.000 0.439 75 S N -0.640 115.051 115.700 -0.015 0.000 2.474 75 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 75 S C 1.653 176.244 174.600 -0.015 0.000 0.997 75 S CA 0.731 58.926 58.200 -0.007 0.000 0.949 75 S CB -0.233 62.965 63.200 -0.003 0.000 0.766 75 S HN 0.413 nan 8.310 nan 0.000 0.517 76 K N 0.485 120.871 120.400 -0.025 0.000 2.374 76 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 76 K C 0.184 176.761 176.600 -0.039 0.000 1.023 76 K CA -0.051 56.218 56.287 -0.030 0.000 1.103 76 K CB 0.225 32.706 32.500 -0.031 0.000 0.848 76 K HN 0.388 nan 8.250 nan 0.000 0.528 77 Q N 0.710 120.489 119.800 -0.036 0.000 2.259 77 Q HA 0.094 4.434 4.340 -0.000 0.000 0.246 77 Q C 1.023 176.988 176.000 -0.058 0.000 0.920 77 Q CA 0.114 55.888 55.803 -0.049 0.000 0.895 77 Q CB 1.468 30.195 28.738 -0.018 0.000 1.220 77 Q HN 0.302 nan 8.270 nan 0.000 0.439 78 R N 0.678 121.097 120.500 -0.135 0.000 2.189 78 R HA 0.111 4.450 4.340 -0.000 0.000 0.203 78 R C -0.049 176.250 176.300 -0.002 0.000 1.012 78 R CA 0.472 56.500 56.100 -0.120 0.000 1.015 78 R CB 0.057 30.234 30.300 -0.205 0.000 0.938 78 R HN 0.527 nan 8.270 nan 0.000 0.472 79 H N 1.535 120.628 119.070 0.038 0.000 2.562 79 H HA 0.185 4.741 4.556 -0.000 0.000 0.314 79 H C -0.764 174.614 175.328 0.083 0.000 1.079 79 H CA -1.286 54.795 56.048 0.055 0.000 1.349 79 H CB 1.140 30.942 29.762 0.067 0.000 1.432 79 H HN 0.054 nan 8.280 nan 0.000 0.479 80 D N 1.765 122.296 120.400 0.219 0.000 2.455 80 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 80 D C 1.409 177.871 176.300 0.270 0.000 1.138 80 D CA 1.420 55.567 54.000 0.245 0.000 0.877 80 D CB 1.266 42.220 40.800 0.258 0.000 1.187 80 D HN 0.982 nan 8.370 nan 0.000 0.451 81 G N 1.114 110.082 108.800 0.281 0.000 2.238 81 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 81 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 81 G C 0.499 175.569 174.900 0.284 0.000 0.996 81 G CA 0.113 45.344 45.100 0.218 0.000 0.632 81 G HN 0.855 nan 8.290 nan 0.000 0.503 82 A N 0.720 123.700 122.820 0.268 0.000 2.548 82 A HA 0.585 4.905 4.320 -0.000 0.000 0.247 82 A C 0.140 177.892 177.584 0.279 0.000 1.067 82 A CA 1.227 53.412 52.037 0.247 0.000 0.757 82 A CB -0.484 18.602 19.000 0.142 0.000 0.996 82 A HN 1.845 nan 8.150 nan 0.000 0.504 83 F N 1.155 121.160 119.950 0.092 0.000 2.790 83 F HA 0.850 5.377 4.527 -0.000 0.000 0.337 83 F C -1.170 174.724 175.800 0.156 0.000 1.163 83 F CA -1.887 56.166 58.000 0.089 0.000 0.997 83 F CB 1.098 40.129 39.000 0.052 0.000 1.437 83 F HN 0.718 nan 8.300 nan 0.000 0.512 84 L N 0.133 121.382 121.223 0.043 0.000 2.653 84 L HA 0.710 5.050 4.340 -0.000 0.000 0.257 84 L C -2.133 174.988 176.870 0.419 0.000 0.969 84 L CA -0.974 53.943 54.840 0.128 0.000 0.869 84 L CB 1.640 43.692 42.059 -0.011 0.000 1.439 84 L HN 0.645 nan 8.230 nan 0.000 0.414 85 I N 1.977 122.887 120.570 0.566 0.000 2.441 85 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 85 I C -0.144 176.216 176.117 0.405 0.000 0.994 85 I CA -0.263 61.369 61.300 0.552 0.000 1.144 85 I CB 1.831 40.270 38.000 0.731 0.000 1.314 85 I HN 0.967 nan 8.210 nan 0.000 0.445 86 R N 3.486 124.198 120.500 0.354 0.000 2.799 86 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 86 R C -1.070 175.434 176.300 0.341 0.000 1.010 86 R CA -0.924 55.291 56.100 0.191 0.000 0.916 86 R CB 1.755 32.130 30.300 0.125 0.000 1.228 86 R HN 0.415 nan 8.270 nan 0.000 0.469 87 E N 1.228 121.570 120.200 0.237 0.000 2.344 87 E HA 0.042 4.392 4.350 -0.000 0.000 0.270 87 E C -0.418 176.224 176.600 0.071 0.000 1.021 87 E CA -0.185 56.316 56.400 0.168 0.000 0.887 87 E CB 1.240 31.004 29.700 0.106 0.000 0.997 87 E HN 0.461 nan 8.360 nan 0.000 0.429 88 S N 1.971 117.680 115.700 0.015 0.000 2.549 88 S HA -0.075 4.395 4.470 -0.000 0.000 0.286 88 S C 1.093 175.678 174.600 -0.024 0.000 1.314 88 S CA 0.022 58.222 58.200 -0.001 0.000 1.062 88 S CB 0.463 63.646 63.200 -0.029 0.000 0.865 88 S HN 0.638 nan 8.310 nan 0.000 0.498 89 E N 3.006 123.189 120.200 -0.028 0.000 2.166 89 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 89 E C 1.673 178.249 176.600 -0.040 0.000 0.967 89 E CA 0.874 57.254 56.400 -0.033 0.000 0.840 89 E CB -0.423 29.256 29.700 -0.035 0.000 0.795 89 E HN 0.675 nan 8.360 nan 0.000 0.470 90 S N 0.625 116.296 115.700 -0.048 0.000 2.496 90 S HA 0.241 4.711 4.470 -0.000 0.000 0.224 90 S C 0.961 175.533 174.600 -0.045 0.000 0.996 90 S CA 0.053 58.225 58.200 -0.047 0.000 0.927 90 S CB 0.341 63.508 63.200 -0.055 0.000 0.774 90 S HN 0.371 nan 8.310 nan 0.000 0.524 91 A N 2.148 124.938 122.820 -0.049 0.000 2.702 91 A HA 0.690 5.010 4.320 -0.000 0.000 0.305 91 A C -3.130 174.412 177.584 -0.070 0.000 1.213 91 A CA -1.654 50.350 52.037 -0.055 0.000 0.745 91 A CB 0.649 19.615 19.000 -0.057 0.000 1.161 91 A HN 0.207 nan 8.150 nan 0.000 0.445 92 P HA 0.291 nan 4.420 nan 0.000 0.262 92 P C 1.270 178.509 177.300 -0.102 0.000 1.182 92 P CA 2.155 65.211 63.100 -0.072 0.000 0.761 92 P CB 0.914 32.585 31.700 -0.049 0.000 0.795 93 G N 2.057 110.766 108.800 -0.152 0.000 2.284 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.230 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.230 93 G C 0.133 174.817 174.900 -0.361 0.000 1.021 93 G CA -0.144 44.834 45.100 -0.204 0.000 0.619 93 G HN 0.506 nan 8.290 nan 0.000 0.510 94 D N 0.101 120.326 120.400 -0.291 0.000 2.411 94 D HA 0.678 5.318 4.640 -0.000 0.000 0.251 94 D C 0.053 176.100 176.300 -0.422 0.000 1.201 94 D CA 0.089 53.922 54.000 -0.278 0.000 0.996 94 D CB 0.418 41.153 40.800 -0.108 0.000 1.101 94 D HN 0.089 nan 8.370 nan 0.000 0.504 95 F N -0.449 119.574 119.950 0.121 0.000 2.561 95 F HA 0.486 5.013 4.527 0.000 0.000 0.321 95 F C 0.243 176.127 175.800 0.139 0.000 1.065 95 F CA -0.653 57.456 58.000 0.181 0.000 0.934 95 F CB 1.810 40.961 39.000 0.251 0.000 1.215 95 F HN -0.044 nan 8.300 nan 0.000 0.471 96 S N 2.241 118.166 115.700 0.374 0.000 2.538 96 S HA 0.616 5.086 4.470 -0.000 0.000 0.288 96 S C -1.583 173.206 174.600 0.315 0.000 1.108 96 S CA -0.534 57.828 58.200 0.272 0.000 0.971 96 S CB 1.909 65.227 63.200 0.196 0.000 1.041 96 S HN 0.502 nan 8.310 nan 0.000 0.483 97 L N 3.058 124.461 121.223 0.299 0.000 2.282 97 L HA 0.676 5.016 4.340 -0.000 0.000 0.288 97 L C -0.593 176.490 176.870 0.355 0.000 1.033 97 L CA 0.295 55.318 54.840 0.306 0.000 0.807 97 L CB 1.205 43.374 42.059 0.183 0.000 1.209 97 L HN 0.565 nan 8.230 nan 0.000 0.423 98 S N 3.971 119.858 115.700 0.312 0.000 2.473 98 S HA 0.850 5.320 4.470 -0.000 0.000 0.307 98 S C -0.933 173.782 174.600 0.191 0.000 1.094 98 S CA -0.582 57.724 58.200 0.176 0.000 1.070 98 S CB 1.686 64.980 63.200 0.156 0.000 1.019 98 S HN 0.454 nan 8.310 nan 0.000 0.480 99 V N 3.027 123.026 119.914 0.141 0.000 2.841 99 V HA 0.479 4.599 4.120 -0.000 0.000 0.310 99 V C -0.166 176.021 176.094 0.154 0.000 1.090 99 V CA -1.056 61.364 62.300 0.199 0.000 0.930 99 V CB 2.077 34.034 31.823 0.224 0.000 1.014 99 V HN 0.793 nan 8.190 nan 0.000 0.425 100 K N 2.700 123.203 120.400 0.171 0.000 2.218 100 K HA 0.574 4.894 4.320 -0.000 0.000 0.276 100 K C -1.836 174.946 176.600 0.304 0.000 1.022 100 K CA -0.222 56.165 56.287 0.167 0.000 0.946 100 K CB 0.868 33.440 32.500 0.119 0.000 1.000 100 K HN 0.553 nan 8.250 nan 0.000 0.468 101 F N 3.190 123.173 119.950 0.055 0.000 3.055 101 F HA 0.287 4.814 4.527 -0.000 0.000 0.358 101 F C -0.017 175.809 175.800 0.044 0.000 1.262 101 F CA 0.740 58.777 58.000 0.060 0.000 1.172 101 F CB 0.857 39.904 39.000 0.079 0.000 1.503 101 F HN 0.901 nan 8.300 nan 0.000 0.621 102 G N 5.103 113.679 108.800 -0.373 0.000 2.527 102 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 102 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 102 G C 0.338 175.180 174.900 -0.096 0.000 1.175 102 G CA 0.225 45.161 45.100 -0.273 0.000 0.962 102 G HN 0.661 nan 8.290 nan 0.000 0.560 103 N N 2.623 121.290 118.700 -0.056 0.000 2.276 103 N HA 0.185 4.925 4.740 -0.000 0.000 0.212 103 N C -0.277 175.237 175.510 0.007 0.000 1.127 103 N CA 0.659 53.697 53.050 -0.020 0.000 0.834 103 N CB 0.282 38.759 38.487 -0.018 0.000 1.014 103 N HN 0.561 nan 8.380 nan 0.000 0.491 104 D N -0.047 120.370 120.400 0.028 0.000 2.467 104 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 104 D C -0.320 176.014 176.300 0.057 0.000 1.038 104 D CA -0.487 53.544 54.000 0.051 0.000 1.038 104 D CB 2.794 43.641 40.800 0.079 0.000 1.278 104 D HN -0.317 nan 8.370 nan 0.000 0.564 105 V N 1.249 121.175 119.914 0.021 0.000 2.482 105 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 105 V C -0.451 175.542 176.094 -0.168 0.000 1.026 105 V CA -0.670 61.598 62.300 -0.053 0.000 0.856 105 V CB 1.768 33.545 31.823 -0.077 0.000 1.001 105 V HN 0.357 nan 8.190 nan 0.000 0.424 106 Q N 3.764 123.479 119.800 -0.141 0.000 2.230 106 Q HA 0.556 4.896 4.340 -0.000 0.000 0.253 106 Q C -1.053 174.712 176.000 -0.391 0.000 0.919 106 Q CA -0.686 54.993 55.803 -0.206 0.000 0.908 106 Q CB 1.879 30.598 28.738 -0.032 0.000 1.245 106 Q HN 0.679 nan 8.270 nan 0.000 0.437 107 H N 1.735 120.666 119.070 -0.231 0.000 2.495 107 H HA 0.418 4.974 4.556 -0.000 0.000 0.348 107 H C -1.107 173.975 175.328 -0.410 0.000 1.113 107 H CA -0.332 55.634 56.048 -0.136 0.000 1.195 107 H CB 0.879 30.596 29.762 -0.075 0.000 1.521 107 H HN 0.451 nan 8.280 nan 0.000 0.509 108 F N 1.018 121.014 119.950 0.076 0.000 2.551 108 F HA 0.276 4.803 4.527 0.000 0.000 0.316 108 F C 0.510 176.286 175.800 -0.039 0.000 1.089 108 F CA -0.943 57.031 58.000 -0.043 0.000 0.915 108 F CB 1.966 40.907 39.000 -0.098 0.000 1.186 108 F HN 0.260 nan 8.300 nan 0.000 0.456 109 K N 2.252 122.674 120.400 0.038 0.000 2.234 109 K HA 0.553 4.873 4.320 -0.000 0.000 0.282 109 K C -1.156 175.422 176.600 -0.036 0.000 1.039 109 K CA -0.436 55.851 56.287 0.000 0.000 0.928 109 K CB 1.035 33.493 32.500 -0.070 0.000 1.039 109 K HN 0.532 nan 8.250 nan 0.000 0.470 110 V N 6.782 126.714 119.914 0.030 0.000 2.405 110 V HA 0.122 4.242 4.120 -0.000 0.000 0.264 110 V C 0.355 176.367 176.094 -0.137 0.000 1.048 110 V CA -0.452 61.849 62.300 0.001 0.000 0.966 110 V CB 0.107 32.051 31.823 0.202 0.000 1.015 110 V HN 0.685 nan 8.190 nan 0.000 0.477 111 L N 6.293 127.270 121.223 -0.410 0.000 2.439 111 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 111 L C 0.426 176.791 176.870 -0.842 0.000 1.153 111 L CA -0.465 53.968 54.840 -0.677 0.000 0.808 111 L CB 0.481 41.943 42.059 -0.995 0.000 1.126 111 L HN 0.516 nan 8.230 nan 0.000 0.460 112 R N 0.735 120.921 120.500 -0.523 0.000 2.867 112 R HA 0.528 4.868 4.340 -0.000 0.000 0.268 112 R C -1.418 174.937 176.300 0.091 0.000 1.014 112 R CA -0.923 55.036 56.100 -0.235 0.000 0.946 112 R CB 1.868 32.044 30.300 -0.207 0.000 1.208 112 R HN 0.748 nan 8.270 nan 0.000 0.477 113 D N -1.928 118.589 120.400 0.195 0.000 2.614 113 D HA 0.304 4.944 4.640 -0.000 0.000 0.264 113 D C 1.018 177.352 176.300 0.057 0.000 1.092 113 D CA -0.584 53.519 54.000 0.172 0.000 1.071 113 D CB 0.108 41.018 40.800 0.183 0.000 1.443 113 D HN 0.396 nan 8.370 nan 0.000 0.528 114 G N -0.322 108.501 108.800 0.037 0.000 2.505 114 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 114 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 114 G C 1.273 176.178 174.900 0.009 0.000 1.145 114 G CA 1.332 46.441 45.100 0.015 0.000 0.761 114 G HN 0.746 nan 8.290 nan 0.000 0.571 115 A N 0.054 122.881 122.820 0.013 0.000 2.255 115 A HA 0.433 4.753 4.320 -0.000 0.000 0.206 115 A C 1.983 179.571 177.584 0.007 0.000 1.193 115 A CA 1.296 53.340 52.037 0.011 0.000 0.794 115 A CB -0.794 18.213 19.000 0.012 0.000 0.794 115 A HN 1.736 nan 8.150 nan 0.000 0.481 116 G N -0.430 108.361 108.800 -0.015 0.000 2.246 116 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.273 116 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.273 116 G C 0.091 174.901 174.900 -0.149 0.000 1.055 116 G CA 0.494 45.544 45.100 -0.083 0.000 0.851 116 G HN 0.403 nan 8.290 nan 0.000 0.500 117 K N -0.886 119.493 120.400 -0.034 0.000 2.098 117 K HA 0.614 4.934 4.320 -0.000 0.000 0.244 117 K C -0.104 176.515 176.600 0.031 0.000 1.014 117 K CA -0.512 55.819 56.287 0.073 0.000 0.917 117 K CB 0.620 33.221 32.500 0.169 0.000 1.072 117 K HN 0.268 nan 8.250 nan 0.000 0.477 118 Y N 0.871 121.330 120.300 0.264 0.000 2.364 118 Y HA 0.466 5.015 4.550 -0.000 0.000 0.340 118 Y C -0.233 175.849 175.900 0.304 0.000 0.975 118 Y CA -0.920 57.275 58.100 0.159 0.000 1.089 118 Y CB 1.157 39.645 38.460 0.047 0.000 1.192 118 Y HN 0.449 nan 8.280 nan 0.000 0.454 119 F N -0.590 119.439 119.950 0.132 0.000 2.719 119 F HA 0.504 5.031 4.527 -0.000 0.000 0.309 119 F C -1.176 174.634 175.800 0.017 0.000 1.138 119 F CA -1.423 56.618 58.000 0.067 0.000 0.943 119 F CB 0.709 39.745 39.000 0.059 0.000 1.304 119 F HN 0.296 nan 8.300 nan 0.000 0.445 120 L N -0.633 120.643 121.223 0.089 0.000 2.357 120 L HA 0.279 4.619 4.340 -0.000 0.000 0.211 120 L C -0.684 176.015 176.870 -0.285 0.000 1.075 120 L CA 0.654 55.391 54.840 -0.171 0.000 0.830 120 L CB 0.199 42.153 42.059 -0.175 0.000 0.996 120 L HN 0.616 nan 8.230 nan 0.000 0.467 121 W N -1.220 120.202 121.300 0.203 0.000 3.083 121 W HA 0.520 5.180 4.660 -0.000 0.000 0.333 121 W C -1.050 175.595 176.519 0.209 0.000 1.217 121 W CA -0.882 56.572 57.345 0.182 0.000 1.170 121 W CB 1.364 30.878 29.460 0.091 0.000 1.437 121 W HN -0.448 nan 8.180 nan 0.000 0.557 122 V N 0.476 120.622 119.914 0.388 0.000 2.326 122 V HA 0.658 4.778 4.120 -0.000 0.000 0.281 122 V C -0.934 175.175 176.094 0.025 0.000 1.015 122 V CA -0.993 61.392 62.300 0.141 0.000 0.823 122 V CB 0.602 32.483 31.823 0.097 0.000 1.009 122 V HN 0.331 nan 8.190 nan 0.000 0.436 123 V N 5.731 125.595 119.914 -0.083 0.000 2.333 123 V HA 0.562 4.682 4.120 -0.000 0.000 0.274 123 V C 0.264 176.045 176.094 -0.522 0.000 1.028 123 V CA -0.149 61.956 62.300 -0.324 0.000 0.851 123 V CB 0.698 32.348 31.823 -0.289 0.000 1.000 123 V HN 0.995 nan 8.190 nan 0.000 0.456 124 K N 3.810 123.753 120.400 -0.761 0.000 2.495 124 K HA 0.769 5.089 4.320 -0.000 0.000 0.268 124 K C -1.651 174.257 176.600 -1.153 0.000 1.008 124 K CA -0.728 55.105 56.287 -0.757 0.000 0.882 124 K CB 2.711 35.025 32.500 -0.310 0.000 1.443 124 K HN 0.367 nan 8.250 nan 0.000 0.447 125 F N 0.147 120.045 119.950 -0.085 0.000 2.588 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.314 125 F C 1.066 176.846 175.800 -0.033 0.000 1.069 125 F CA -0.966 56.993 58.000 -0.069 0.000 0.931 125 F CB 1.306 40.264 39.000 -0.070 0.000 1.260 125 F HN 0.390 nan 8.300 nan 0.000 0.465 126 N N 0.142 118.937 118.700 0.159 0.000 2.463 126 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 126 N C -0.178 175.386 175.510 0.089 0.000 1.078 126 N CA 0.508 53.612 53.050 0.090 0.000 0.902 126 N CB 0.255 38.780 38.487 0.064 0.000 0.970 126 N HN 0.611 nan 8.380 nan 0.000 0.451 127 S N -1.728 114.042 115.700 0.117 0.000 2.596 127 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 127 S C 0.670 175.302 174.600 0.054 0.000 1.155 127 S CA -0.789 57.453 58.200 0.070 0.000 0.827 127 S CB 0.827 64.055 63.200 0.046 0.000 1.130 127 S HN -0.071 nan 8.310 nan 0.000 0.467 128 L N 1.435 122.675 121.223 0.027 0.000 2.131 128 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 128 L C 2.623 179.476 176.870 -0.028 0.000 1.092 128 L CA 1.632 56.474 54.840 0.003 0.000 0.759 128 L CB -0.691 41.371 42.059 0.005 0.000 0.903 128 L HN 0.889 nan 8.230 nan 0.000 0.435 129 N N -0.033 118.657 118.700 -0.016 0.000 2.069 129 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 129 N C 1.741 177.217 175.510 -0.056 0.000 1.031 129 N CA 1.312 54.348 53.050 -0.024 0.000 0.852 129 N CB 0.142 38.627 38.487 -0.004 0.000 1.018 129 N HN 0.346 nan 8.380 nan 0.000 0.423 130 E N 0.357 120.520 120.200 -0.061 0.000 2.152 130 E HA -0.125 4.224 4.350 -0.000 0.000 0.192 130 E C 2.029 178.339 176.600 -0.483 0.000 0.983 130 E CA 0.374 56.704 56.400 -0.116 0.000 0.818 130 E CB 0.019 29.753 29.700 0.056 0.000 0.758 130 E HN 0.399 nan 8.360 nan 0.000 0.467 131 L N 0.551 121.433 121.223 -0.569 0.000 2.017 131 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 131 L C 2.224 178.891 176.870 -0.339 0.000 1.073 131 L CA 0.987 55.289 54.840 -0.898 0.000 0.745 131 L CB -0.104 41.782 42.059 -0.289 0.000 0.894 131 L HN -0.010 nan 8.230 nan 0.000 0.432 132 V N 0.448 120.273 119.914 -0.148 0.000 2.233 132 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 132 V C 2.253 178.331 176.094 -0.027 0.000 1.050 132 V CA 2.250 64.528 62.300 -0.036 0.000 1.010 132 V CB -0.714 31.091 31.823 -0.028 0.000 0.637 132 V HN 0.526 nan 8.190 nan 0.000 0.444 133 D N -1.246 119.118 120.400 -0.061 0.000 2.149 133 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 133 D C 1.911 178.188 176.300 -0.038 0.000 0.990 133 D CA 1.694 55.672 54.000 -0.037 0.000 0.839 133 D CB -0.328 40.454 40.800 -0.029 0.000 0.948 133 D HN 0.609 nan 8.370 nan 0.000 0.460 134 Y N 1.068 121.213 120.300 -0.258 0.000 2.128 134 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 134 Y C 1.753 177.504 175.900 -0.248 0.000 1.154 134 Y CA 1.814 59.743 58.100 -0.286 0.000 1.149 134 Y CB -0.475 37.668 38.460 -0.528 0.000 0.976 134 Y HN 0.113 nan 8.280 nan 0.000 0.505 135 H N -0.407 118.667 119.070 0.006 0.000 2.572 135 H HA 0.163 4.719 4.556 0.000 0.000 0.278 135 H C 1.725 177.069 175.328 0.026 0.000 1.050 135 H CA 0.143 56.191 56.048 -0.001 0.000 1.168 135 H CB 0.041 29.833 29.762 0.050 0.000 1.316 135 H HN 0.270 nan 8.280 nan 0.000 0.610 136 R N -0.556 119.975 120.500 0.052 0.000 2.246 136 R HA 0.004 4.344 4.340 -0.000 0.000 0.199 136 R C 1.341 177.657 176.300 0.025 0.000 0.984 136 R CA 1.206 57.340 56.100 0.057 0.000 1.015 136 R CB 0.494 30.792 30.300 -0.003 0.000 0.930 136 R HN 0.301 nan 8.270 nan 0.000 0.475 137 S N -2.143 113.522 115.700 -0.057 0.000 2.649 137 S HA 0.157 4.627 4.470 -0.000 0.000 0.246 137 S C 0.387 174.943 174.600 -0.075 0.000 1.057 137 S CA -0.457 57.630 58.200 -0.187 0.000 1.051 137 S CB 1.070 64.127 63.200 -0.238 0.000 1.018 137 S HN -0.136 nan 8.310 nan 0.000 0.569 138 T N 2.422 116.959 114.554 -0.029 0.000 2.812 138 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 138 T C -0.383 174.461 174.700 0.240 0.000 0.990 138 T CA -0.320 61.785 62.100 0.009 0.000 0.960 138 T CB 1.695 70.217 68.868 -0.578 0.000 0.948 138 T HN 0.276 nan 8.240 nan 0.000 0.438 139 S N 1.693 117.467 115.700 0.124 0.000 2.558 139 S HA 0.022 4.492 4.470 -0.000 0.000 0.291 139 S C 1.721 176.354 174.600 0.054 0.000 1.306 139 S CA -0.188 57.862 58.200 -0.250 0.000 1.056 139 S CB 0.211 63.146 63.200 -0.442 0.000 0.836 139 S HN 0.634 nan 8.310 nan 0.000 0.504 140 V N 2.463 122.309 119.914 -0.113 0.000 2.878 140 V HA 0.245 4.365 4.120 -0.000 0.000 0.250 140 V C 1.024 177.025 176.094 -0.154 0.000 1.075 140 V CA 0.879 63.037 62.300 -0.237 0.000 1.096 140 V CB -0.525 31.121 31.823 -0.296 0.000 0.724 140 V HN 0.664 nan 8.190 nan 0.000 0.467 141 S N -0.296 115.316 115.700 -0.147 0.000 2.578 141 S HA 0.458 4.928 4.470 -0.000 0.000 0.283 141 S C 0.958 175.510 174.600 -0.079 0.000 1.195 141 S CA -0.643 57.491 58.200 -0.110 0.000 1.050 141 S CB 1.560 64.687 63.200 -0.122 0.000 1.012 141 S HN 0.438 nan 8.310 nan 0.000 0.511 142 R N 1.801 122.271 120.500 -0.049 0.000 2.100 142 R HA 0.013 4.353 4.340 -0.000 0.000 0.220 142 R C 1.314 177.592 176.300 -0.037 0.000 1.091 142 R CA 1.099 57.181 56.100 -0.030 0.000 0.986 142 R CB -0.204 30.086 30.300 -0.016 0.000 0.888 142 R HN 0.808 nan 8.270 nan 0.000 0.444 143 N N 0.353 119.027 118.700 -0.043 0.000 2.254 143 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 143 N C -0.039 175.441 175.510 -0.050 0.000 1.107 143 N CA 0.142 53.169 53.050 -0.039 0.000 0.869 143 N CB 0.613 39.081 38.487 -0.031 0.000 0.983 143 N HN 0.170 nan 8.380 nan 0.000 0.487 144 Q N -0.232 119.523 119.800 -0.075 0.000 2.495 144 Q HA 0.337 4.677 4.340 -0.000 0.000 0.287 144 Q C -1.056 174.848 176.000 -0.160 0.000 1.078 144 Q CA -0.832 54.915 55.803 -0.092 0.000 0.793 144 Q CB 1.700 30.387 28.738 -0.085 0.000 1.459 144 Q HN 0.035 nan 8.270 nan 0.000 0.422 145 Q N 1.737 121.433 119.800 -0.173 0.000 2.566 145 Q HA 0.373 4.713 4.340 -0.000 0.000 0.221 145 Q C -0.760 174.961 176.000 -0.466 0.000 1.195 145 Q CA 0.215 55.818 55.803 -0.334 0.000 0.967 145 Q CB -0.044 28.632 28.738 -0.103 0.000 1.337 145 Q HN 0.479 nan 8.270 nan 0.000 0.553 146 I N 2.567 122.779 120.570 -0.596 0.000 2.390 146 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 146 I C -0.674 175.127 176.117 -0.527 0.000 1.016 146 I CA -0.687 60.361 61.300 -0.419 0.000 1.151 146 I CB 0.468 38.332 38.000 -0.227 0.000 1.293 146 I HN 0.170 nan 8.210 nan 0.000 0.458 147 F N 5.813 125.757 119.950 -0.010 0.000 2.427 147 F HA 0.448 4.975 4.527 -0.000 0.000 0.346 147 F C 0.394 176.188 175.800 -0.009 0.000 1.120 147 F CA -0.781 57.214 58.000 -0.008 0.000 1.033 147 F CB 1.153 40.139 39.000 -0.025 0.000 1.126 147 F HN 0.194 nan 8.300 nan 0.000 0.462 148 L N 4.556 125.870 121.223 0.152 0.000 2.540 148 L HA 0.227 4.567 4.340 -0.000 0.000 0.276 148 L C 0.399 177.314 176.870 0.075 0.000 1.212 148 L CA 0.328 55.217 54.840 0.081 0.000 0.893 148 L CB 0.249 42.348 42.059 0.066 0.000 1.138 148 L HN 0.649 nan 8.230 nan 0.000 0.491 149 R N 2.340 122.868 120.500 0.047 0.000 2.621 149 R HA 0.242 4.582 4.340 -0.000 0.000 0.284 149 R C -1.251 175.059 176.300 0.017 0.000 0.998 149 R CA -0.859 55.261 56.100 0.033 0.000 0.895 149 R CB 1.723 32.045 30.300 0.037 0.000 1.195 149 R HN 0.564 nan 8.270 nan 0.000 0.450 150 D N 4.005 124.411 120.400 0.010 0.000 2.443 150 D HA 0.061 4.701 4.640 -0.000 0.000 0.239 150 D C 0.711 177.013 176.300 0.003 0.000 1.136 150 D CA 0.454 54.457 54.000 0.004 0.000 0.879 150 D CB 0.828 41.629 40.800 0.001 0.000 1.195 150 D HN 0.411 nan 8.370 nan 0.000 0.443 151 I N 1.629 122.200 120.570 0.001 0.000 2.813 151 I HA -0.070 4.099 4.170 -0.000 0.000 0.287 151 I C 1.301 177.418 176.117 -0.000 0.000 1.196 151 I CA 0.529 61.829 61.300 0.000 0.000 1.421 151 I CB 0.334 38.333 38.000 -0.001 0.000 1.365 151 I HN 0.418 nan 8.210 nan 0.000 0.591 152 E N 0.000 120.200 120.200 -0.000 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 152 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440