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 2p04_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPPHLTLSP ELLAKAFPFH FAFSRNREIV QTGEVLERIS PEPLVGKLIE DATA SEQUENCE QHFQINRPKI LIDFDAISKQ PRALFILEFL HNGMQLKGQM MYQPEEEVIF DATA SEQUENCE FLGSP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 A N 3.721 126.537 122.820 -0.007 0.000 3.165 2 A HA 0.689 5.010 4.320 0.002 0.000 0.331 2 A C -2.099 175.486 177.584 0.002 0.000 1.034 2 A CA -0.934 51.097 52.037 -0.009 0.000 0.906 2 A CB -0.478 18.516 19.000 -0.010 0.000 1.054 2 A HN 0.503 nan 8.150 nan 0.000 0.484 3 P HA 0.355 nan 4.420 nan 0.000 0.270 3 P C -2.576 174.754 177.300 0.049 0.000 1.223 3 P CA -0.666 62.445 63.100 0.017 0.000 0.785 3 P CB -0.025 31.683 31.700 0.013 0.000 0.923 4 P HA 0.103 nan 4.420 nan 0.000 0.275 4 P C 0.196 177.564 177.300 0.114 0.000 1.228 4 P CA 0.125 63.271 63.100 0.076 0.000 0.786 4 P CB 0.497 32.203 31.700 0.010 0.000 0.927 5 H N 0.757 119.811 119.070 -0.026 0.000 3.360 5 H HA 0.358 4.916 4.556 0.003 0.000 0.262 5 H C -0.378 174.934 175.328 -0.027 0.000 1.149 5 H CA -0.160 55.873 56.048 -0.025 0.000 1.181 5 H CB 0.120 29.871 29.762 -0.019 0.000 1.564 5 H HN 0.190 nan 8.280 nan 0.000 0.565 6 L N 1.136 122.120 121.223 -0.399 0.000 2.342 6 L HA 0.587 4.929 4.340 0.002 0.000 0.271 6 L C -0.122 176.639 176.870 -0.181 0.000 1.008 6 L CA -0.608 54.031 54.840 -0.335 0.000 0.818 6 L CB 2.498 44.311 42.059 -0.410 0.000 1.296 6 L HN 0.084 nan 8.230 nan 0.000 0.427 7 T N 1.129 115.600 114.554 -0.138 0.000 2.816 7 T HA 0.583 4.935 4.350 0.002 0.000 0.299 7 T C -1.271 173.373 174.700 -0.094 0.000 1.230 7 T CA -0.546 61.486 62.100 -0.114 0.000 1.007 7 T CB 1.149 69.948 68.868 -0.116 0.000 1.289 7 T HN 0.186 nan 8.240 nan 0.000 0.508 8 L N 3.334 124.505 121.223 -0.087 0.000 2.416 8 L HA 0.364 4.706 4.340 0.002 0.000 0.272 8 L C 1.138 177.975 176.870 -0.055 0.000 1.161 8 L CA 0.217 55.020 54.840 -0.062 0.000 0.845 8 L CB 0.585 42.617 42.059 -0.045 0.000 1.119 8 L HN 0.798 nan 8.230 nan 0.000 0.464 9 S N 3.341 119.021 115.700 -0.034 0.000 2.573 9 S HA 0.171 4.642 4.470 0.002 0.000 0.277 9 S C -1.660 172.940 174.600 0.001 0.000 1.346 9 S CA -0.828 57.363 58.200 -0.015 0.000 1.034 9 S CB 0.343 63.539 63.200 -0.006 0.000 0.879 9 S HN 0.539 nan 8.310 nan 0.000 0.528 10 P HA -0.177 nan 4.420 nan 0.000 0.217 10 P C 1.395 178.743 177.300 0.080 0.000 1.151 10 P CA 1.652 64.791 63.100 0.065 0.000 0.849 10 P CB 0.045 31.795 31.700 0.083 0.000 0.787 11 E N -0.919 119.314 120.200 0.055 0.000 2.107 11 E HA -0.162 4.190 4.350 0.002 0.000 0.191 11 E C 1.814 178.441 176.600 0.045 0.000 0.982 11 E CA 0.625 57.057 56.400 0.053 0.000 0.809 11 E CB -0.473 29.247 29.700 0.033 0.000 0.756 11 E HN 0.041 nan 8.360 nan 0.000 0.459 12 L N 0.756 121.994 121.223 0.024 0.000 2.156 12 L HA -0.055 4.286 4.340 0.002 0.000 0.208 12 L C 2.193 179.077 176.870 0.024 0.000 1.095 12 L CA 0.943 55.788 54.840 0.009 0.000 0.770 12 L CB -0.332 41.720 42.059 -0.011 0.000 0.914 12 L HN 0.253 nan 8.230 nan 0.000 0.439 13 L N -0.452 120.797 121.223 0.042 0.000 2.093 13 L HA -0.049 4.293 4.340 0.002 0.000 0.208 13 L C 2.435 179.401 176.870 0.159 0.000 1.085 13 L CA 1.916 56.798 54.840 0.070 0.000 0.755 13 L CB -0.781 41.239 42.059 -0.065 0.000 0.904 13 L HN 0.226 nan 8.230 nan 0.000 0.435 14 A N -0.997 121.952 122.820 0.214 0.000 2.015 14 A HA -0.174 4.148 4.320 0.002 0.000 0.219 14 A C 2.307 179.990 177.584 0.165 0.000 1.163 14 A CA 1.656 53.884 52.037 0.319 0.000 0.646 14 A CB -0.393 18.754 19.000 0.244 0.000 0.806 14 A HN 0.495 nan 8.150 nan 0.000 0.448 15 K N -0.567 119.880 120.400 0.078 0.000 2.098 15 K HA 0.138 4.459 4.320 0.002 0.000 0.203 15 K C 2.290 178.859 176.600 -0.051 0.000 1.051 15 K CA 0.846 57.138 56.287 0.009 0.000 0.957 15 K CB -0.187 32.307 32.500 -0.011 0.000 0.738 15 K HN 0.387 nan 8.250 nan 0.000 0.447 16 A N 0.775 123.532 122.820 -0.105 0.000 1.930 16 A HA -0.038 4.284 4.320 0.002 0.000 0.217 16 A C 0.531 177.737 177.584 -0.631 0.000 1.175 16 A CA 1.022 52.826 52.037 -0.388 0.000 0.627 16 A CB -0.127 18.585 19.000 -0.480 0.000 0.815 16 A HN 0.198 nan 8.150 nan 0.000 0.443 17 F N -0.502 119.476 119.950 0.047 0.000 2.453 17 F HA 0.340 4.869 4.527 0.003 0.000 0.358 17 F C -1.880 174.055 175.800 0.226 0.000 1.129 17 F CA -2.103 55.970 58.000 0.121 0.000 1.200 17 F CB 1.513 40.547 39.000 0.055 0.000 1.431 17 F HN 0.048 nan 8.300 nan 0.000 0.503 18 P HA -0.066 nan 4.420 nan 0.000 0.237 18 P C 0.720 177.922 177.300 -0.165 0.000 1.178 18 P CA 1.131 64.223 63.100 -0.013 0.000 0.766 18 P CB -0.033 31.553 31.700 -0.190 0.000 0.876 19 F N -1.094 118.983 119.950 0.210 0.000 2.653 19 F HA 0.117 4.646 4.527 0.002 0.000 0.304 19 F C 1.731 177.710 175.800 0.298 0.000 1.092 19 F CA -0.690 57.434 58.000 0.207 0.000 1.279 19 F CB -0.503 38.615 39.000 0.196 0.000 1.044 19 F HN 0.002 nan 8.300 nan 0.000 0.564 20 H N 0.628 119.919 119.070 0.368 0.000 2.757 20 H HA 0.278 4.835 4.556 0.002 0.000 0.370 20 H C -0.674 174.904 175.328 0.416 0.000 1.172 20 H CA -0.128 56.095 56.048 0.292 0.000 1.426 20 H CB 0.797 30.655 29.762 0.159 0.000 1.438 20 H HN 0.161 nan 8.280 nan 0.000 0.612 21 F N -0.302 119.788 119.950 0.235 0.000 2.643 21 F HA 0.790 5.318 4.527 0.002 0.000 0.314 21 F C -1.503 174.471 175.800 0.291 0.000 1.096 21 F CA -1.104 56.971 58.000 0.125 0.000 0.953 21 F CB 1.297 40.346 39.000 0.082 0.000 1.345 21 F HN 0.760 nan 8.300 nan 0.000 0.468 22 A N 1.808 124.801 122.820 0.287 0.000 2.374 22 A HA 0.916 5.237 4.320 0.002 0.000 0.317 22 A C -1.515 176.222 177.584 0.254 0.000 1.094 22 A CA -0.744 51.263 52.037 -0.050 0.000 0.765 22 A CB 1.061 19.742 19.000 -0.532 0.000 1.268 22 A HN 1.092 nan 8.150 nan 0.000 0.438 23 F N -0.185 119.780 119.950 0.026 0.000 2.626 23 F HA 0.787 5.315 4.527 0.002 0.000 0.311 23 F C 0.194 176.101 175.800 0.179 0.000 1.088 23 F CA -0.671 57.409 58.000 0.134 0.000 0.949 23 F CB 1.244 40.382 39.000 0.230 0.000 1.322 23 F HN 0.566 nan 8.300 nan 0.000 0.461 24 S N 0.559 116.433 115.700 0.290 0.000 2.738 24 S HA 0.504 4.976 4.470 0.002 0.000 0.284 24 S C 0.773 175.433 174.600 0.100 0.000 1.146 24 S CA -1.037 57.244 58.200 0.135 0.000 0.997 24 S CB 1.465 64.684 63.200 0.031 0.000 1.081 24 S HN 0.790 nan 8.310 nan 0.000 0.553 25 R N 1.434 121.693 120.500 -0.403 0.000 2.159 25 R HA -0.092 4.249 4.340 0.002 0.000 0.237 25 R C 1.267 177.487 176.300 -0.133 0.000 1.131 25 R CA 1.449 57.166 56.100 -0.638 0.000 0.982 25 R CB -0.672 29.219 30.300 -0.682 0.000 0.868 25 R HN 0.807 nan 8.270 nan 0.000 0.453 26 N N 0.956 119.634 118.700 -0.036 0.000 2.515 26 N HA -0.091 4.650 4.740 0.002 0.000 0.191 26 N C 0.067 175.638 175.510 0.102 0.000 1.182 26 N CA 0.286 53.353 53.050 0.030 0.000 0.879 26 N CB -0.036 38.460 38.487 0.015 0.000 0.984 26 N HN 0.115 nan 8.380 nan 0.000 0.453 27 R N -0.755 119.869 120.500 0.207 0.000 3.994 27 R HA -0.197 4.145 4.340 0.002 0.000 0.403 27 R C -0.698 175.711 176.300 0.182 0.000 1.126 27 R CA 1.391 57.639 56.100 0.246 0.000 1.143 27 R CB -1.897 28.483 30.300 0.133 0.000 1.695 27 R HN 0.802 nan 8.270 nan 0.000 0.555 28 E N 1.378 121.680 120.200 0.170 0.000 2.331 28 E HA 0.335 4.686 4.350 0.002 0.000 0.272 28 E C -0.204 176.514 176.600 0.195 0.000 1.036 28 E CA -0.554 55.927 56.400 0.134 0.000 0.864 28 E CB 0.831 30.582 29.700 0.085 0.000 1.035 28 E HN 0.195 nan 8.360 nan 0.000 0.408 29 I N 3.753 124.413 120.570 0.149 0.000 2.471 29 I HA -0.054 4.118 4.170 0.002 0.000 0.286 29 I C 1.123 177.324 176.117 0.140 0.000 1.079 29 I CA -0.201 61.213 61.300 0.190 0.000 1.398 29 I CB 1.268 39.319 38.000 0.085 0.000 1.403 29 I HN 0.640 nan 8.210 nan 0.000 0.530 30 V N 2.488 122.496 119.914 0.155 0.000 3.379 30 V HA 0.205 4.326 4.120 0.002 0.000 0.249 30 V C 0.237 176.380 176.094 0.083 0.000 1.184 30 V CA 0.396 62.749 62.300 0.090 0.000 1.106 30 V CB -0.372 31.484 31.823 0.056 0.000 0.826 30 V HN 0.886 nan 8.190 nan 0.000 0.465 31 Q N 0.693 120.562 119.800 0.114 0.000 2.522 31 Q HA 0.663 5.004 4.340 0.002 0.000 0.285 31 Q C -0.998 175.057 176.000 0.093 0.000 0.982 31 Q CA -0.158 55.709 55.803 0.107 0.000 0.805 31 Q CB 2.137 30.963 28.738 0.147 0.000 1.457 31 Q HN 0.431 nan 8.270 nan 0.000 0.394 32 T N -2.022 112.522 114.554 -0.017 0.000 2.883 32 T HA 0.786 5.137 4.350 0.002 0.000 0.296 32 T C 0.281 174.784 174.700 -0.328 0.000 1.117 32 T CA -0.292 61.720 62.100 -0.146 0.000 1.006 32 T CB 1.357 70.228 68.868 0.005 0.000 1.191 32 T HN 0.889 nan 8.240 nan 0.000 0.508 33 G N -0.073 108.465 108.800 -0.436 0.000 2.599 33 G HA2 0.366 4.327 3.960 0.002 0.000 0.264 33 G HA3 0.366 4.327 3.960 0.002 0.000 0.264 33 G C 0.498 175.345 174.900 -0.089 0.000 1.200 33 G CA -0.532 44.481 45.100 -0.144 0.000 0.896 33 G HN 0.908 nan 8.290 nan 0.000 0.536 34 E N -0.689 119.476 120.200 -0.059 0.000 2.023 34 E HA -0.166 4.186 4.350 0.002 0.000 0.196 34 E C 2.683 179.198 176.600 -0.141 0.000 1.003 34 E CA 1.272 57.626 56.400 -0.076 0.000 0.809 34 E CB -0.208 29.458 29.700 -0.057 0.000 0.755 34 E HN 0.219 nan 8.360 nan 0.000 0.449 35 V N 1.443 121.199 119.914 -0.264 0.000 2.407 35 V HA -0.232 3.889 4.120 0.002 0.000 0.248 35 V C 2.303 178.201 176.094 -0.326 0.000 1.055 35 V CA 1.235 63.311 62.300 -0.373 0.000 1.049 35 V CB -0.404 30.980 31.823 -0.732 0.000 0.662 35 V HN 0.213 nan 8.190 nan 0.000 0.455 36 L N 0.171 121.208 121.223 -0.309 0.000 2.012 36 L HA -0.161 4.181 4.340 0.002 0.000 0.210 36 L C 2.478 179.316 176.870 -0.053 0.000 1.073 36 L CA 1.968 56.738 54.840 -0.116 0.000 0.748 36 L CB -0.773 41.300 42.059 0.024 0.000 0.891 36 L HN 0.277 nan 8.230 nan 0.000 0.431 37 E N -0.623 119.548 120.200 -0.048 0.000 2.204 37 E HA -0.219 4.132 4.350 0.002 0.000 0.194 37 E C 2.338 178.927 176.600 -0.017 0.000 0.989 37 E CA 0.674 57.061 56.400 -0.021 0.000 0.824 37 E CB -0.155 29.530 29.700 -0.024 0.000 0.756 37 E HN 0.493 nan 8.360 nan 0.000 0.477 38 R N 0.897 121.376 120.500 -0.035 0.000 2.090 38 R HA -0.041 4.301 4.340 0.002 0.000 0.228 38 R C 2.277 178.585 176.300 0.013 0.000 1.110 38 R CA 0.987 57.076 56.100 -0.019 0.000 0.973 38 R CB -0.079 30.198 30.300 -0.039 0.000 0.869 38 R HN 0.206 nan 8.270 nan 0.000 0.440 39 I N -1.986 118.599 120.570 0.025 0.000 3.861 39 I HA 0.215 4.386 4.170 0.002 0.000 0.329 39 I C 0.141 176.354 176.117 0.160 0.000 1.321 39 I CA -0.229 61.129 61.300 0.097 0.000 1.126 39 I CB 0.766 38.837 38.000 0.119 0.000 1.018 39 I HN -0.134 nan 8.210 nan 0.000 0.407 40 S N 2.711 118.473 115.700 0.104 0.000 2.429 40 S HA 0.447 4.918 4.470 0.002 0.000 0.302 40 S C -0.996 173.555 174.600 -0.081 0.000 1.115 40 S CA -1.395 56.871 58.200 0.109 0.000 1.095 40 S CB 0.943 64.263 63.200 0.200 0.000 0.987 40 S HN 0.118 nan 8.310 nan 0.000 0.474 41 P HA -0.127 nan 4.420 nan 0.000 0.216 41 P C -0.104 177.138 177.300 -0.097 0.000 1.150 41 P CA 1.229 64.211 63.100 -0.197 0.000 0.843 41 P CB -0.022 31.500 31.700 -0.297 0.000 0.787 42 E N -0.345 119.805 120.200 -0.083 0.000 2.288 42 E HA 0.504 4.855 4.350 0.002 0.000 0.268 42 E C -2.986 173.582 176.600 -0.053 0.000 0.885 42 E CA -3.394 52.983 56.400 -0.038 0.000 0.767 42 E CB 0.949 30.651 29.700 0.004 0.000 1.220 42 E HN -0.133 nan 8.360 nan 0.000 0.427 43 P HA -0.061 nan 4.420 nan 0.000 0.261 43 P C 0.043 177.265 177.300 -0.130 0.000 1.173 43 P CA 0.404 63.467 63.100 -0.062 0.000 0.760 43 P CB 0.514 32.192 31.700 -0.036 0.000 0.783 44 L N 2.451 123.585 121.223 -0.149 0.000 2.316 44 L HA 0.052 4.393 4.340 0.002 0.000 0.207 44 L C 0.680 177.467 176.870 -0.139 0.000 1.070 44 L CA 0.234 54.921 54.840 -0.255 0.000 0.820 44 L CB -0.108 41.841 42.059 -0.183 0.000 0.992 44 L HN 0.122 nan 8.230 nan 0.000 0.466 45 V N 1.406 121.286 119.914 -0.057 0.000 2.617 45 V HA 0.131 4.253 4.120 0.002 0.000 0.304 45 V C 1.343 177.431 176.094 -0.010 0.000 1.040 45 V CA 1.371 63.665 62.300 -0.009 0.000 1.149 45 V CB 0.264 32.093 31.823 0.011 0.000 0.914 45 V HN 0.681 nan 8.190 nan 0.000 0.487 46 G N 3.748 112.556 108.800 0.013 0.000 2.199 46 G HA2 -0.197 3.764 3.960 0.002 0.000 0.254 46 G HA3 -0.197 3.764 3.960 0.002 0.000 0.254 46 G C 0.226 175.136 174.900 0.017 0.000 0.982 46 G CA -0.010 45.100 45.100 0.018 0.000 0.632 46 G HN 0.551 nan 8.290 nan 0.000 0.529 47 K N 0.351 120.749 120.400 -0.004 0.000 2.098 47 K HA 0.634 4.956 4.320 0.002 0.000 0.258 47 K C 0.813 177.442 176.600 0.048 0.000 0.973 47 K CA -0.773 55.526 56.287 0.020 0.000 0.898 47 K CB 1.334 33.821 32.500 -0.021 0.000 1.057 47 K HN 0.260 nan 8.250 nan 0.000 0.447 48 L N 3.349 124.621 121.223 0.080 0.000 2.416 48 L HA 0.135 4.477 4.340 0.002 0.000 0.272 48 L C 2.173 179.098 176.870 0.093 0.000 1.161 48 L CA -0.269 54.613 54.840 0.071 0.000 0.845 48 L CB 0.238 42.327 42.059 0.050 0.000 1.119 48 L HN 0.653 nan 8.230 nan 0.000 0.464 49 I N 0.157 120.745 120.570 0.030 0.000 2.208 49 I HA -0.239 3.933 4.170 0.002 0.000 0.245 49 I C 2.028 178.192 176.117 0.078 0.000 1.097 49 I CA 1.486 62.796 61.300 0.016 0.000 1.363 49 I CB -0.524 37.342 38.000 -0.222 0.000 1.051 49 I HN 0.843 nan 8.210 nan 0.000 0.413 50 E N 1.936 122.148 120.200 0.020 0.000 2.516 50 E HA -0.210 4.141 4.350 0.002 0.000 0.199 50 E C 1.569 178.139 176.600 -0.049 0.000 1.069 50 E CA 0.776 57.177 56.400 0.001 0.000 0.876 50 E CB -0.320 29.376 29.700 -0.006 0.000 0.843 50 E HN 0.727 nan 8.360 nan 0.000 0.530 51 Q N -0.592 119.175 119.800 -0.056 0.000 2.425 51 Q HA 0.066 4.407 4.340 0.002 0.000 0.204 51 Q C 0.958 176.599 176.000 -0.599 0.000 0.933 51 Q CA 0.528 56.182 55.803 -0.249 0.000 0.939 51 Q CB 0.304 28.922 28.738 -0.201 0.000 1.044 51 Q HN 0.499 nan 8.270 nan 0.000 0.513 52 H N -2.524 116.379 119.070 -0.279 0.000 3.734 52 H HA 0.197 4.754 4.556 0.002 0.000 0.253 52 H C -0.471 174.357 175.328 -0.833 0.000 1.072 52 H CA 0.203 55.884 56.048 -0.612 0.000 1.147 52 H CB 1.050 30.394 29.762 -0.697 0.000 1.495 52 H HN 0.002 nan 8.280 nan 0.000 0.588 53 F N 1.873 121.784 119.950 -0.065 0.000 2.588 53 F HA 0.342 4.870 4.527 0.002 0.000 0.314 53 F C -0.176 175.596 175.800 -0.047 0.000 1.069 53 F CA -0.955 57.024 58.000 -0.035 0.000 0.931 53 F CB 2.114 41.077 39.000 -0.062 0.000 1.260 53 F HN -0.089 nan 8.300 nan 0.000 0.465 54 Q N 1.718 121.624 119.800 0.177 0.000 2.433 54 Q HA 0.686 5.027 4.340 0.002 0.000 0.279 54 Q C -1.669 174.399 176.000 0.114 0.000 1.105 54 Q CA -1.024 54.841 55.803 0.103 0.000 0.815 54 Q CB 2.700 31.467 28.738 0.049 0.000 1.403 54 Q HN 0.505 nan 8.270 nan 0.000 0.435 55 I N 2.885 123.510 120.570 0.091 0.000 2.325 55 I HA 0.137 4.309 4.170 0.002 0.000 0.291 55 I C 0.038 176.201 176.117 0.076 0.000 1.019 55 I CA -0.509 60.856 61.300 0.108 0.000 1.302 55 I CB 0.747 38.830 38.000 0.139 0.000 1.401 55 I HN 0.757 nan 8.210 nan 0.000 0.485 56 N N 4.830 123.575 118.700 0.074 0.000 2.387 56 N HA 0.068 4.809 4.740 0.002 0.000 0.176 56 N C 0.557 176.075 175.510 0.014 0.000 1.022 56 N CA 0.631 53.708 53.050 0.045 0.000 0.883 56 N CB 0.516 39.035 38.487 0.053 0.000 1.019 56 N HN 0.568 nan 8.380 nan 0.000 0.435 57 R N 0.407 120.905 120.500 -0.003 0.000 2.584 57 R HA 0.319 4.661 4.340 0.002 0.000 0.276 57 R C -2.892 173.255 176.300 -0.256 0.000 1.046 57 R CA -1.504 54.543 56.100 -0.088 0.000 0.906 57 R CB 2.450 32.709 30.300 -0.068 0.000 1.215 57 R HN -0.108 nan 8.270 nan 0.000 0.449 58 P HA 0.078 nan 4.420 nan 0.000 0.275 58 P C -1.083 176.149 177.300 -0.113 0.000 1.266 58 P CA -0.384 62.572 63.100 -0.241 0.000 0.793 58 P CB 0.567 32.091 31.700 -0.294 0.000 1.074 59 K N 1.888 122.250 120.400 -0.063 0.000 2.171 59 K HA 0.314 4.635 4.320 0.002 0.000 0.274 59 K C 0.418 177.016 176.600 -0.003 0.000 1.110 59 K CA 0.101 56.375 56.287 -0.021 0.000 0.952 59 K CB -1.172 31.319 32.500 -0.015 0.000 1.309 59 K HN 0.497 nan 8.250 nan 0.000 0.414 60 I N -1.309 119.274 120.570 0.023 0.000 3.095 60 I HA 0.449 4.620 4.170 0.002 0.000 0.310 60 I C -0.342 175.812 176.117 0.062 0.000 1.196 60 I CA -1.480 59.849 61.300 0.049 0.000 0.985 60 I CB 1.275 39.324 38.000 0.081 0.000 1.250 60 I HN 0.057 nan 8.210 nan 0.000 0.446 61 L N 2.306 123.565 121.223 0.060 0.000 2.472 61 L HA 0.322 4.663 4.340 0.002 0.000 0.260 61 L C 0.403 177.318 176.870 0.076 0.000 1.209 61 L CA -0.274 54.601 54.840 0.058 0.000 0.817 61 L CB 1.110 43.199 42.059 0.049 0.000 1.106 61 L HN 0.603 nan 8.230 nan 0.000 0.479 62 I N 2.421 123.028 120.570 0.061 0.000 2.293 62 I HA 0.046 4.218 4.170 0.002 0.000 0.280 62 I C -0.284 175.875 176.117 0.070 0.000 1.075 62 I CA -0.026 61.306 61.300 0.054 0.000 1.702 62 I CB -0.639 37.375 38.000 0.023 0.000 1.477 62 I HN 0.555 nan 8.210 nan 0.000 0.733 63 D N 2.142 122.606 120.400 0.105 0.000 2.457 63 D HA 0.022 4.663 4.640 0.002 0.000 0.240 63 D C 0.674 177.107 176.300 0.222 0.000 1.041 63 D CA -0.686 53.407 54.000 0.155 0.000 0.861 63 D CB 1.364 42.239 40.800 0.124 0.000 1.394 63 D HN 0.262 nan 8.370 nan 0.000 0.473 64 F N 1.690 121.721 119.950 0.135 0.000 2.154 64 F HA -0.236 4.292 4.527 0.002 0.000 0.301 64 F C 1.748 177.568 175.800 0.035 0.000 1.087 64 F CA 1.963 60.057 58.000 0.157 0.000 1.274 64 F CB 0.201 39.283 39.000 0.137 0.000 1.009 64 F HN 0.426 nan 8.300 nan 0.000 0.485 65 D N -0.090 120.479 120.400 0.281 0.000 2.149 65 D HA -0.097 4.544 4.640 0.002 0.000 0.201 65 D C 2.232 178.552 176.300 0.034 0.000 0.972 65 D CA 1.229 55.306 54.000 0.128 0.000 0.835 65 D CB -0.226 40.641 40.800 0.112 0.000 0.966 65 D HN 0.307 nan 8.370 nan 0.000 0.476 66 A N 0.174 123.034 122.820 0.065 0.000 1.877 66 A HA -0.120 4.201 4.320 0.002 0.000 0.216 66 A C 2.343 179.974 177.584 0.078 0.000 1.186 66 A CA 1.176 53.253 52.037 0.068 0.000 0.620 66 A CB -0.834 18.218 19.000 0.086 0.000 0.822 66 A HN 0.323 nan 8.150 nan 0.000 0.443 67 I N -0.628 119.981 120.570 0.065 0.000 2.226 67 I HA -0.226 3.945 4.170 0.002 0.000 0.245 67 I C 2.726 178.799 176.117 -0.073 0.000 1.100 67 I CA 1.524 62.849 61.300 0.042 0.000 1.374 67 I CB -0.234 37.736 38.000 -0.050 0.000 1.057 67 I HN 0.354 nan 8.210 nan 0.000 0.413 68 S N 0.349 115.917 115.700 -0.220 0.000 2.440 68 S HA -0.172 4.299 4.470 0.002 0.000 0.238 68 S C 1.772 176.307 174.600 -0.109 0.000 1.010 68 S CA 1.426 59.456 58.200 -0.282 0.000 0.972 68 S CB -0.181 62.735 63.200 -0.474 0.000 0.774 68 S HN 0.374 nan 8.310 nan 0.000 0.501 69 K N 0.101 120.485 120.400 -0.027 0.000 2.374 69 K HA 0.197 4.519 4.320 0.002 0.000 0.196 69 K C 0.200 176.836 176.600 0.060 0.000 1.023 69 K CA 0.127 56.422 56.287 0.013 0.000 1.103 69 K CB 0.382 32.892 32.500 0.016 0.000 0.848 69 K HN 0.331 nan 8.250 nan 0.000 0.528 70 Q N 0.914 120.787 119.800 0.121 0.000 2.824 70 Q HA 0.124 4.466 4.340 0.002 0.000 0.371 70 Q C -2.106 174.018 176.000 0.208 0.000 1.071 70 Q CA -1.373 54.537 55.803 0.178 0.000 1.064 70 Q CB 0.987 29.896 28.738 0.286 0.000 1.332 70 Q HN 0.129 nan 8.270 nan 0.000 0.445 71 P HA -0.117 nan 4.420 nan 0.000 0.218 71 P C 0.909 178.268 177.300 0.099 0.000 1.149 71 P CA 0.982 64.137 63.100 0.092 0.000 0.817 71 P CB 0.471 32.207 31.700 0.059 0.000 0.785 72 R N -0.817 119.736 120.500 0.088 0.000 2.334 72 R HA 0.335 4.677 4.340 0.002 0.000 0.212 72 R C 1.064 177.408 176.300 0.072 0.000 0.897 72 R CA -0.210 55.929 56.100 0.065 0.000 1.056 72 R CB -0.449 29.872 30.300 0.036 0.000 1.046 72 R HN 0.117 nan 8.270 nan 0.000 0.513 73 A N 1.503 124.379 122.820 0.093 0.000 2.425 73 A HA 0.221 4.542 4.320 0.002 0.000 0.242 73 A C -0.060 177.556 177.584 0.054 0.000 1.077 73 A CA -0.365 51.672 52.037 0.000 0.000 0.781 73 A CB 0.184 19.088 19.000 -0.160 0.000 1.020 73 A HN 0.246 nan 8.150 nan 0.000 0.494 74 L N 1.941 123.146 121.223 -0.029 0.000 2.281 74 L HA 0.590 4.931 4.340 0.002 0.000 0.285 74 L C -1.023 175.822 176.870 -0.041 0.000 1.074 74 L CA 0.126 54.995 54.840 0.049 0.000 0.817 74 L CB -0.050 42.028 42.059 0.031 0.000 1.168 74 L HN 0.517 nan 8.230 nan 0.000 0.434 75 F N 5.670 125.703 119.950 0.139 0.000 2.404 75 F HA 0.531 5.060 4.527 0.002 0.000 0.339 75 F C 0.155 176.081 175.800 0.209 0.000 1.105 75 F CA -0.341 57.767 58.000 0.179 0.000 1.087 75 F CB 1.253 40.408 39.000 0.259 0.000 1.143 75 F HN 0.272 nan 8.300 nan 0.000 0.491 76 I N 4.865 125.583 120.570 0.247 0.000 2.439 76 I HA 0.313 4.484 4.170 0.002 0.000 0.285 76 I C -1.211 175.005 176.117 0.165 0.000 1.021 76 I CA -0.685 60.736 61.300 0.202 0.000 1.091 76 I CB 1.586 39.655 38.000 0.115 0.000 1.242 76 I HN 0.286 nan 8.210 nan 0.000 0.439 77 L N 5.933 127.241 121.223 0.142 0.000 2.342 77 L HA 0.482 4.824 4.340 0.002 0.000 0.271 77 L C -0.131 176.855 176.870 0.195 0.000 1.008 77 L CA -0.360 54.538 54.840 0.098 0.000 0.818 77 L CB 1.795 43.769 42.059 -0.143 0.000 1.296 77 L HN 0.525 nan 8.230 nan 0.000 0.427 78 E N 1.864 122.203 120.200 0.232 0.000 2.165 78 E HA 0.242 4.593 4.350 0.002 0.000 0.266 78 E C -1.319 175.484 176.600 0.338 0.000 0.889 78 E CA -0.770 55.775 56.400 0.243 0.000 0.756 78 E CB 0.937 30.719 29.700 0.137 0.000 1.131 78 E HN 0.361 nan 8.360 nan 0.000 0.411 79 F N 6.003 126.055 119.950 0.170 0.000 2.519 79 F HA 0.062 4.591 4.527 0.002 0.000 0.375 79 F C 0.933 176.700 175.800 -0.054 0.000 1.084 79 F CA -0.014 57.981 58.000 -0.008 0.000 1.147 79 F CB 0.353 39.402 39.000 0.081 0.000 1.088 79 F HN 0.660 nan 8.300 nan 0.000 0.555 80 L N 4.587 125.605 121.223 -0.342 0.000 2.349 80 L HA -0.255 4.086 4.340 0.002 0.000 0.220 80 L C 2.090 178.815 176.870 -0.242 0.000 1.130 80 L CA 1.290 55.977 54.840 -0.254 0.000 0.791 80 L CB -0.760 41.120 42.059 -0.298 0.000 0.918 80 L HN 0.726 nan 8.230 nan 0.000 0.444 81 H N 1.267 120.044 119.070 -0.489 0.000 2.294 81 H HA -0.095 4.462 4.556 0.002 0.000 0.306 81 H C 1.944 177.205 175.328 -0.112 0.000 1.065 81 H CA 1.932 57.767 56.048 -0.356 0.000 1.343 81 H CB 0.040 29.464 29.762 -0.563 0.000 1.396 81 H HN 0.338 nan 8.280 nan 0.000 0.506 82 N N -0.838 117.655 118.700 -0.345 0.000 2.250 82 N HA 0.143 4.884 4.740 0.002 0.000 0.190 82 N C 1.353 176.837 175.510 -0.043 0.000 1.116 82 N CA 0.750 53.640 53.050 -0.267 0.000 0.881 82 N CB 0.506 38.911 38.487 -0.136 0.000 1.006 82 N HN 0.658 nan 8.380 nan 0.000 0.491 83 G N 0.404 109.224 108.800 0.033 0.000 2.176 83 G HA2 -0.324 3.637 3.960 0.002 0.000 0.253 83 G HA3 -0.324 3.637 3.960 0.002 0.000 0.253 83 G C -0.026 174.938 174.900 0.107 0.000 0.979 83 G CA 0.308 45.440 45.100 0.054 0.000 0.641 83 G HN 0.526 nan 8.290 nan 0.000 0.530 84 M N 0.852 120.552 119.600 0.166 0.000 2.250 84 M HA 0.325 4.807 4.480 0.002 0.000 0.337 84 M C 0.248 176.651 176.300 0.172 0.000 1.161 84 M CA 0.718 56.108 55.300 0.149 0.000 1.088 84 M CB 0.284 32.974 32.600 0.151 0.000 1.639 84 M HN 0.336 nan 8.290 nan 0.000 0.447 85 Q N 4.742 124.609 119.800 0.113 0.000 2.316 85 Q HA 0.584 4.926 4.340 0.002 0.000 0.264 85 Q C -1.456 174.612 176.000 0.115 0.000 0.987 85 Q CA -0.605 55.275 55.803 0.128 0.000 0.852 85 Q CB 2.337 31.134 28.738 0.097 0.000 1.287 85 Q HN 0.713 nan 8.270 nan 0.000 0.448 86 L N 2.884 124.222 121.223 0.190 0.000 2.313 86 L HA 0.544 4.885 4.340 0.002 0.000 0.283 86 L C -0.537 176.560 176.870 0.379 0.000 1.013 86 L CA -0.693 54.308 54.840 0.267 0.000 0.816 86 L CB 1.336 43.644 42.059 0.415 0.000 1.236 86 L HN 0.417 nan 8.230 nan 0.000 0.419 87 K N 2.514 123.091 120.400 0.296 0.000 2.270 87 K HA 0.869 5.190 4.320 0.002 0.000 0.255 87 K C -0.180 176.525 176.600 0.175 0.000 0.936 87 K CA -0.678 55.772 56.287 0.272 0.000 0.809 87 K CB 2.752 35.333 32.500 0.135 0.000 1.131 87 K HN 0.784 nan 8.250 nan 0.000 0.427 88 G N 1.025 109.928 108.800 0.171 0.000 2.335 88 G HA2 0.060 4.021 3.960 0.002 0.000 0.291 88 G HA3 0.060 4.021 3.960 0.002 0.000 0.291 88 G C -1.879 173.015 174.900 -0.012 0.000 1.261 88 G CA -0.660 44.359 45.100 -0.135 0.000 0.871 88 G HN 0.458 nan 8.290 nan 0.000 0.491 89 Q N -0.198 119.482 119.800 -0.199 0.000 2.266 89 Q HA 0.666 5.008 4.340 0.002 0.000 0.261 89 Q C -0.600 175.322 176.000 -0.131 0.000 0.985 89 Q CA -0.855 54.918 55.803 -0.049 0.000 0.873 89 Q CB 1.328 30.008 28.738 -0.098 0.000 1.306 89 Q HN 0.422 nan 8.270 nan 0.000 0.447 90 M N 3.525 123.075 119.600 -0.083 0.000 2.149 90 M HA 0.388 4.869 4.480 0.002 0.000 0.342 90 M C -1.099 175.123 176.300 -0.130 0.000 1.068 90 M CA -0.146 55.030 55.300 -0.207 0.000 0.991 90 M CB 1.220 33.487 32.600 -0.555 0.000 1.596 90 M HN 0.667 nan 8.290 nan 0.000 0.439 91 M N 3.540 123.073 119.600 -0.111 0.000 2.142 91 M HA 0.305 4.787 4.480 0.002 0.000 0.299 91 M C -1.106 175.199 176.300 0.008 0.000 0.960 91 M CA -0.559 54.710 55.300 -0.051 0.000 0.920 91 M CB 2.151 34.697 32.600 -0.091 0.000 1.541 91 M HN 0.464 nan 8.290 nan 0.000 0.429 92 Y N 2.735 122.962 120.300 -0.120 0.000 2.316 92 Y HA 0.461 5.012 4.550 0.002 0.000 0.331 92 Y C -0.571 175.325 175.900 -0.006 0.000 1.083 92 Y CA -0.328 57.701 58.100 -0.118 0.000 1.206 92 Y CB 0.857 39.232 38.460 -0.142 0.000 1.195 92 Y HN 0.615 nan 8.280 nan 0.000 0.497 93 Q N 9.096 128.590 119.800 -0.510 0.000 2.413 93 Q HA 0.433 4.774 4.340 0.002 0.000 0.258 93 Q C -2.389 173.227 176.000 -0.641 0.000 1.037 93 Q CA -2.428 53.128 55.803 -0.411 0.000 0.764 93 Q CB 1.743 30.490 28.738 0.016 0.000 1.217 93 Q HN 0.445 nan 8.270 nan 0.000 0.490 94 P HA -0.248 nan 4.420 nan 0.000 0.216 94 P C 0.244 177.457 177.300 -0.145 0.000 1.150 94 P CA 1.714 64.552 63.100 -0.436 0.000 0.843 94 P CB 0.331 31.903 31.700 -0.214 0.000 0.787 95 E N 0.306 120.437 120.200 -0.116 0.000 2.033 95 E HA -0.148 4.204 4.350 0.002 0.000 0.189 95 E C 1.609 178.193 176.600 -0.027 0.000 0.979 95 E CA 0.855 57.227 56.400 -0.047 0.000 0.802 95 E CB -1.002 28.677 29.700 -0.034 0.000 0.763 95 E HN 0.293 nan 8.360 nan 0.000 0.449 96 E N 1.304 121.488 120.200 -0.027 0.000 2.482 96 E HA -0.113 4.238 4.350 0.002 0.000 0.196 96 E C -0.001 176.590 176.600 -0.015 0.000 1.047 96 E CA 0.703 57.095 56.400 -0.013 0.000 0.869 96 E CB -0.179 29.522 29.700 0.002 0.000 0.836 96 E HN 0.261 nan 8.360 nan 0.000 0.520 97 E N 0.061 120.258 120.200 -0.005 0.000 2.320 97 E HA -0.176 4.176 4.350 0.002 0.000 0.234 97 E C -0.777 175.908 176.600 0.143 0.000 1.183 97 E CA 0.719 57.176 56.400 0.095 0.000 0.713 97 E CB -1.715 28.002 29.700 0.029 0.000 1.226 97 E HN 0.376 nan 8.360 nan 0.000 0.382 98 V N -2.042 117.930 119.914 0.097 0.000 3.074 98 V HA 0.770 4.892 4.120 0.002 0.000 0.314 98 V C 0.403 176.431 176.094 -0.111 0.000 1.117 98 V CA -1.020 61.281 62.300 0.001 0.000 1.014 98 V CB 2.263 33.902 31.823 -0.308 0.000 1.057 98 V HN 0.171 nan 8.190 nan 0.000 0.438 99 I N 2.025 122.291 120.570 -0.508 0.000 2.406 99 I HA 0.475 4.646 4.170 0.002 0.000 0.290 99 I C -1.089 174.611 176.117 -0.696 0.000 0.999 99 I CA -0.223 60.679 61.300 -0.662 0.000 1.124 99 I CB 1.647 38.962 38.000 -1.140 0.000 1.289 99 I HN 0.557 nan 8.210 nan 0.000 0.441 100 F N 6.004 125.750 119.950 -0.339 0.000 2.411 100 F HA 0.272 4.800 4.527 0.002 0.000 0.350 100 F C 0.028 175.658 175.800 -0.283 0.000 1.114 100 F CA -0.578 57.264 58.000 -0.263 0.000 1.135 100 F CB 0.865 39.710 39.000 -0.258 0.000 1.120 100 F HN 0.309 nan 8.300 nan 0.000 0.495 101 F N 5.655 125.396 119.950 -0.348 0.000 2.375 101 F HA 0.436 4.964 4.527 0.002 0.000 0.362 101 F C -0.777 174.877 175.800 -0.244 0.000 1.129 101 F CA -0.821 56.923 58.000 -0.426 0.000 1.154 101 F CB 0.264 38.749 39.000 -0.859 0.000 1.205 101 F HN 0.254 nan 8.300 nan 0.000 0.513 102 L N 7.655 128.422 121.223 -0.761 0.000 2.353 102 L HA 0.519 4.861 4.340 0.002 0.000 0.269 102 L C 0.484 176.883 176.870 -0.785 0.000 1.085 102 L CA -0.410 54.023 54.840 -0.679 0.000 0.938 102 L CB -0.019 41.562 42.059 -0.798 0.000 1.312 102 L HN 0.800 nan 8.230 nan 0.000 0.429 103 G N 0.878 109.206 108.800 -0.787 0.000 2.818 103 G HA2 0.834 4.796 3.960 0.002 0.000 0.286 103 G HA3 0.834 4.796 3.960 0.002 0.000 0.286 103 G C -1.000 173.919 174.900 0.033 0.000 1.364 103 G CA -0.385 44.399 45.100 -0.527 0.000 0.938 103 G HN 0.440 nan 8.290 nan 0.000 0.490 104 S N -1.040 114.684 115.700 0.040 0.000 2.636 104 S HA 0.757 5.228 4.470 0.002 0.000 0.268 104 S C -3.294 171.196 174.600 -0.183 0.000 1.159 104 S CA -1.048 57.085 58.200 -0.112 0.000 0.815 104 S CB 1.579 64.770 63.200 -0.014 0.000 1.130 104 S HN 0.506 nan 8.310 nan 0.000 0.471 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 62.966 63.100 -0.224 0.000 0.800 105 P CB 0.000 31.516 31.700 -0.307 0.000 0.726