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 1ha4_1_A DATA FIRST_RESID 86 DATA SEQUENCE GQYKIQIFEK GDFSGQMYET TEDCPSIMEQ FHMREIHSCK VLEGVWIFYE DATA SEQUENCE LPNYRGRQYL LDKKEYRKPI DWGAASPAVQ SFRRIVE 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 86 G C 0.000 174.889 174.900 -0.019 0.000 0.946 86 G CA 0.000 45.118 45.100 0.030 0.000 0.502 87 Q N -1.282 118.484 119.800 -0.057 0.000 2.302 87 Q HA 0.178 4.508 4.340 -0.018 0.000 0.202 87 Q C -0.503 175.154 176.000 -0.571 0.000 0.936 87 Q CA 0.954 56.566 55.803 -0.320 0.000 0.886 87 Q CB 0.408 28.905 28.738 -0.401 0.000 0.986 87 Q HN 0.464 nan 8.270 nan 0.000 0.487 88 Y N 0.148 120.499 120.300 0.085 0.000 2.338 88 Y HA 0.479 5.018 4.550 -0.018 0.000 0.333 88 Y C -0.501 175.635 175.900 0.393 0.000 0.968 88 Y CA -0.815 57.395 58.100 0.184 0.000 1.123 88 Y CB 1.663 40.099 38.460 -0.041 0.000 1.165 88 Y HN -0.279 nan 8.280 nan 0.000 0.452 89 K N 4.251 125.036 120.400 0.641 0.000 2.569 89 K HA 0.667 4.977 4.320 -0.018 0.000 0.259 89 K C -2.265 174.434 176.600 0.164 0.000 0.932 89 K CA -0.575 55.956 56.287 0.406 0.000 0.833 89 K CB 2.410 35.033 32.500 0.204 0.000 1.340 89 K HN 0.816 nan 8.250 nan 0.000 0.429 90 I N 2.415 122.909 120.570 -0.128 0.000 2.752 90 I HA 0.298 4.458 4.170 -0.018 0.000 0.295 90 I C -1.700 174.228 176.117 -0.315 0.000 1.219 90 I CA -0.485 60.566 61.300 -0.414 0.000 1.030 90 I CB 2.372 39.685 38.000 -1.144 0.000 1.259 90 I HN 0.693 nan 8.210 nan 0.000 0.423 91 Q N 7.133 126.785 119.800 -0.248 0.000 2.322 91 Q HA 0.607 4.937 4.340 -0.018 0.000 0.265 91 Q C -1.068 174.783 176.000 -0.248 0.000 0.985 91 Q CA -0.690 54.949 55.803 -0.273 0.000 0.849 91 Q CB 2.755 31.363 28.738 -0.217 0.000 1.274 91 Q HN 0.572 nan 8.270 nan 0.000 0.449 92 I N -1.376 118.974 120.570 -0.366 0.000 2.530 92 I HA 0.647 4.806 4.170 -0.018 0.000 0.297 92 I C -1.192 174.790 176.117 -0.224 0.000 1.011 92 I CA -0.961 60.244 61.300 -0.159 0.000 1.107 92 I CB 1.173 39.033 38.000 -0.233 0.000 1.285 92 I HN 0.329 nan 8.210 nan 0.000 0.436 93 F N 2.573 122.581 119.950 0.096 0.000 2.522 93 F HA 0.450 4.968 4.527 -0.015 0.000 0.324 93 F C 1.232 177.111 175.800 0.131 0.000 1.077 93 F CA -0.619 57.444 58.000 0.104 0.000 0.944 93 F CB 1.826 40.922 39.000 0.159 0.000 1.175 93 F HN 0.577 nan 8.300 nan 0.000 0.468 94 E N 0.691 121.043 120.200 0.253 0.000 2.274 94 E HA -0.023 4.316 4.350 -0.018 0.000 0.194 94 E C -0.158 176.407 176.600 -0.059 0.000 0.996 94 E CA 0.888 57.362 56.400 0.124 0.000 0.840 94 E CB 0.301 30.046 29.700 0.075 0.000 0.772 94 E HN 0.462 nan 8.360 nan 0.000 0.491 95 K N -0.372 120.062 120.400 0.056 0.000 2.444 95 K HA 0.405 4.714 4.320 -0.018 0.000 0.252 95 K C -0.002 176.641 176.600 0.071 0.000 0.993 95 K CA -0.728 55.539 56.287 -0.034 0.000 0.847 95 K CB 1.882 34.352 32.500 -0.048 0.000 1.340 95 K HN -0.038 nan 8.250 nan 0.000 0.446 96 G N 0.081 108.908 108.800 0.045 0.000 2.699 96 G HA2 0.012 3.961 3.960 -0.018 0.000 0.246 96 G HA3 0.012 3.961 3.960 -0.018 0.000 0.246 96 G C -0.306 174.444 174.900 -0.251 0.000 1.219 96 G CA -0.018 45.040 45.100 -0.070 0.000 0.866 96 G HN 0.830 nan 8.290 nan 0.000 0.572 97 D N -0.342 119.760 120.400 -0.496 0.000 2.701 97 D HA -0.192 4.437 4.640 -0.018 0.000 0.235 97 D C 0.235 176.116 176.300 -0.700 0.000 1.155 97 D CA 1.365 54.937 54.000 -0.714 0.000 0.649 97 D CB -1.046 39.546 40.800 -0.347 0.000 1.050 97 D HN 0.540 nan 8.370 nan 0.000 0.425 98 F N -1.975 117.688 119.950 -0.478 0.000 3.048 98 F HA -0.302 4.217 4.527 -0.014 0.000 0.269 98 F C 1.305 176.780 175.800 -0.543 0.000 0.960 98 F CA 0.889 58.194 58.000 -1.157 0.000 0.909 98 F CB -2.705 35.550 39.000 -1.241 0.000 0.837 98 F HN 0.167 nan 8.300 nan 0.000 0.768 99 S N -1.230 114.426 115.700 -0.074 0.000 2.766 99 S HA 0.952 5.411 4.470 -0.018 0.000 0.307 99 S C 0.538 175.238 174.600 0.166 0.000 1.121 99 S CA -0.150 58.093 58.200 0.073 0.000 0.980 99 S CB 2.337 65.538 63.200 0.001 0.000 1.159 99 S HN 1.983 nan 8.310 nan 0.000 0.546 100 G N 0.390 109.256 108.800 0.110 0.000 2.660 100 G HA2 -0.019 3.931 3.960 -0.018 0.000 0.215 100 G HA3 -0.019 3.931 3.960 -0.018 0.000 0.215 100 G C -0.629 174.314 174.900 0.071 0.000 1.345 100 G CA 0.068 45.214 45.100 0.077 0.000 0.877 100 G HN 1.094 nan 8.290 nan 0.000 0.549 101 Q N -0.367 119.426 119.800 -0.011 0.000 2.394 101 Q HA 0.668 4.998 4.340 -0.018 0.000 0.248 101 Q C 0.405 176.203 176.000 -0.336 0.000 0.992 101 Q CA 0.195 55.894 55.803 -0.174 0.000 0.888 101 Q CB 0.811 29.416 28.738 -0.222 0.000 1.257 101 Q HN 0.828 nan 8.270 nan 0.000 0.462 102 M N 3.531 122.788 119.600 -0.572 0.000 2.465 102 M HA 0.456 4.926 4.480 -0.018 0.000 0.316 102 M C -1.770 173.968 176.300 -0.935 0.000 1.121 102 M CA -0.748 54.070 55.300 -0.803 0.000 0.934 102 M CB 1.319 33.417 32.600 -0.835 0.000 1.692 102 M HN 0.759 nan 8.290 nan 0.000 0.444 103 Y N 1.357 121.394 120.300 -0.438 0.000 2.425 103 Y HA 0.484 5.023 4.550 -0.019 0.000 0.344 103 Y C -0.577 175.084 175.900 -0.398 0.000 0.969 103 Y CA -0.710 57.164 58.100 -0.376 0.000 1.052 103 Y CB 1.770 39.869 38.460 -0.602 0.000 1.215 103 Y HN 0.603 nan 8.280 nan 0.000 0.451 104 E N 1.307 121.459 120.200 -0.079 0.000 2.199 104 E HA 0.636 4.976 4.350 -0.018 0.000 0.269 104 E C -1.345 175.300 176.600 0.076 0.000 0.899 104 E CA -0.493 55.867 56.400 -0.067 0.000 0.772 104 E CB 1.952 31.624 29.700 -0.048 0.000 1.155 104 E HN 0.672 nan 8.360 nan 0.000 0.408 105 T N 0.683 115.293 114.554 0.094 0.000 2.843 105 T HA 0.331 4.671 4.350 -0.018 0.000 0.302 105 T C -0.091 174.804 174.700 0.325 0.000 1.232 105 T CA -0.049 62.210 62.100 0.265 0.000 1.009 105 T CB 1.541 70.687 68.868 0.464 0.000 1.254 105 T HN 0.557 nan 8.240 nan 0.000 0.504 106 T N -0.803 113.994 114.554 0.405 0.000 3.111 106 T HA 0.375 4.714 4.350 -0.018 0.000 0.284 106 T C 0.183 175.161 174.700 0.463 0.000 0.983 106 T CA -0.310 62.080 62.100 0.483 0.000 0.900 106 T CB -0.112 68.940 68.868 0.308 0.000 1.132 106 T HN 0.747 nan 8.240 nan 0.000 0.531 107 E N 0.567 121.045 120.200 0.464 0.000 2.378 107 E HA 0.520 4.859 4.350 -0.018 0.000 0.265 107 E C -1.526 175.308 176.600 0.390 0.000 0.932 107 E CA -1.017 55.557 56.400 0.291 0.000 0.795 107 E CB 1.052 30.854 29.700 0.170 0.000 1.296 107 E HN -0.073 nan 8.360 nan 0.000 0.438 108 D N 0.310 120.822 120.400 0.187 0.000 2.400 108 D HA 0.106 4.735 4.640 -0.018 0.000 0.238 108 D C -0.805 175.547 176.300 0.086 0.000 1.157 108 D CA -0.011 54.105 54.000 0.193 0.000 0.889 108 D CB 1.141 41.980 40.800 0.065 0.000 1.199 108 D HN 0.432 nan 8.370 nan 0.000 0.436 109 C N 3.733 122.973 119.300 -0.100 0.000 2.455 109 C HA 0.320 4.770 4.460 -0.018 0.000 0.321 109 C C -1.676 173.156 174.990 -0.264 0.000 1.102 109 C CA -1.757 57.055 59.018 -0.344 0.000 1.413 109 C CB 0.802 28.017 27.740 -0.874 0.000 1.952 109 C HN 0.442 nan 8.230 nan 0.000 0.428 110 P HA 0.006 nan 4.420 nan 0.000 0.226 110 P C 0.194 177.234 177.300 -0.434 0.000 1.153 110 P CA 1.104 63.891 63.100 -0.521 0.000 0.777 110 P CB 0.365 31.835 31.700 -0.383 0.000 0.794 111 S N -0.404 115.100 115.700 -0.326 0.000 2.599 111 S HA 0.262 4.722 4.470 -0.018 0.000 0.269 111 S C 0.639 175.097 174.600 -0.236 0.000 1.135 111 S CA -0.786 57.262 58.200 -0.254 0.000 1.027 111 S CB -0.017 63.042 63.200 -0.235 0.000 1.129 111 S HN 0.050 nan 8.310 nan 0.000 0.458 112 I N 3.401 123.892 120.570 -0.131 0.000 2.676 112 I HA 0.060 4.219 4.170 -0.018 0.000 0.259 112 I C 1.862 177.926 176.117 -0.088 0.000 1.194 112 I CA 1.031 62.331 61.300 -0.000 0.000 1.473 112 I CB -0.197 37.896 38.000 0.156 0.000 1.096 112 I HN 0.660 nan 8.210 nan 0.000 0.443 113 M N 1.920 121.443 119.600 -0.128 0.000 2.099 113 M HA -0.137 4.332 4.480 -0.018 0.000 0.262 113 M C 2.089 178.177 176.300 -0.354 0.000 1.067 113 M CA 1.979 57.183 55.300 -0.159 0.000 1.124 113 M CB -0.454 32.086 32.600 -0.101 0.000 1.353 113 M HN 0.227 nan 8.290 nan 0.000 0.410 114 E N -0.956 119.039 120.200 -0.342 0.000 2.072 114 E HA -0.248 4.092 4.350 -0.018 0.000 0.191 114 E C 2.046 178.294 176.600 -0.587 0.000 0.985 114 E CA 1.384 57.529 56.400 -0.424 0.000 0.801 114 E CB -0.134 29.398 29.700 -0.279 0.000 0.750 114 E HN 0.545 nan 8.360 nan 0.000 0.452 115 Q N -0.288 119.165 119.800 -0.577 0.000 2.062 115 Q HA -0.062 4.267 4.340 -0.018 0.000 0.196 115 Q C 1.055 176.538 176.000 -0.863 0.000 0.967 115 Q CA 1.422 56.762 55.803 -0.772 0.000 0.832 115 Q CB 0.130 28.232 28.738 -1.060 0.000 0.899 115 Q HN 0.188 nan 8.270 nan 0.000 0.442 116 F N -1.372 118.343 119.950 -0.391 0.000 2.682 116 F HA 0.297 4.814 4.527 -0.017 0.000 0.308 116 F C -0.377 175.230 175.800 -0.321 0.000 1.093 116 F CA -0.133 57.565 58.000 -0.505 0.000 1.244 116 F CB 0.044 38.594 39.000 -0.749 0.000 1.052 116 F HN 0.093 nan 8.300 nan 0.000 0.573 117 H N -0.032 118.990 119.070 -0.080 0.000 2.748 117 H HA -0.189 4.356 4.556 -0.018 0.000 0.322 117 H C -0.010 175.327 175.328 0.016 0.000 1.208 117 H CA 0.776 56.807 56.048 -0.027 0.000 1.151 117 H CB -1.350 28.409 29.762 -0.006 0.000 1.505 117 H HN 0.367 nan 8.280 nan 0.000 0.429 118 M N -0.217 119.419 119.600 0.060 0.000 2.446 118 M HA 0.374 4.843 4.480 -0.018 0.000 0.294 118 M C 0.419 176.764 176.300 0.076 0.000 1.158 118 M CA -0.654 54.705 55.300 0.098 0.000 0.899 118 M CB 1.244 33.909 32.600 0.108 0.000 1.687 118 M HN 0.230 nan 8.290 nan 0.000 0.455 119 R N 1.304 121.861 120.500 0.095 0.000 2.189 119 R HA 0.225 4.554 4.340 -0.018 0.000 0.203 119 R C -0.306 176.055 176.300 0.102 0.000 1.012 119 R CA 0.634 56.783 56.100 0.082 0.000 1.015 119 R CB 0.444 30.794 30.300 0.084 0.000 0.938 119 R HN 0.668 nan 8.270 nan 0.000 0.472 120 E N 0.197 120.489 120.200 0.153 0.000 2.446 120 E HA 0.471 4.810 4.350 -0.018 0.000 0.276 120 E C -1.104 175.639 176.600 0.239 0.000 0.969 120 E CA -0.758 55.750 56.400 0.180 0.000 0.800 120 E CB 2.580 32.415 29.700 0.226 0.000 1.341 120 E HN -0.093 nan 8.360 nan 0.000 0.460 121 I N 1.525 122.229 120.570 0.223 0.000 2.418 121 I HA 0.221 4.381 4.170 -0.018 0.000 0.287 121 I C 0.462 176.848 176.117 0.448 0.000 1.008 121 I CA -0.374 61.093 61.300 0.278 0.000 1.104 121 I CB 1.070 39.075 38.000 0.008 0.000 1.264 121 I HN 0.559 nan 8.210 nan 0.000 0.438 122 H N 3.480 122.728 119.070 0.296 0.000 2.592 122 H HA 0.194 4.739 4.556 -0.018 0.000 0.265 122 H C 0.287 175.765 175.328 0.250 0.000 0.955 122 H CA 0.110 56.292 56.048 0.224 0.000 1.175 122 H CB 0.866 30.693 29.762 0.108 0.000 1.433 122 H HN 0.660 nan 8.280 nan 0.000 0.537 123 S N 0.086 116.098 115.700 0.521 0.000 2.611 123 S HA 0.454 4.913 4.470 -0.018 0.000 0.270 123 S C -0.760 174.231 174.600 0.652 0.000 1.131 123 S CA -0.574 57.924 58.200 0.497 0.000 0.826 123 S CB 1.952 65.183 63.200 0.052 0.000 1.095 123 S HN 0.397 nan 8.310 nan 0.000 0.461 124 C N -0.115 119.604 119.300 0.699 0.000 3.295 124 C HA 0.879 5.329 4.460 -0.018 0.000 0.341 124 C C -2.131 173.150 174.990 0.484 0.000 1.418 124 C CA -0.781 58.583 59.018 0.577 0.000 1.240 124 C CB 0.640 28.500 27.740 0.200 0.000 1.562 124 C HN 1.192 nan 8.230 nan 0.000 0.457 125 K N 1.255 121.802 120.400 0.245 0.000 2.507 125 K HA 0.636 4.945 4.320 -0.018 0.000 0.251 125 K C -1.441 175.156 176.600 -0.005 0.000 0.943 125 K CA -0.465 55.879 56.287 0.095 0.000 0.794 125 K CB 2.402 34.867 32.500 -0.058 0.000 1.188 125 K HN 0.579 nan 8.250 nan 0.000 0.428 126 V N 5.714 125.647 119.914 0.031 0.000 2.334 126 V HA 0.127 4.236 4.120 -0.018 0.000 0.267 126 V C 1.079 177.197 176.094 0.041 0.000 1.040 126 V CA -0.266 62.023 62.300 -0.018 0.000 0.866 126 V CB 0.503 32.368 31.823 0.070 0.000 1.019 126 V HN 0.754 nan 8.190 nan 0.000 0.468 127 L N 2.513 123.754 121.223 0.031 0.000 2.307 127 L HA 0.302 4.632 4.340 -0.018 0.000 0.211 127 L C 0.590 177.501 176.870 0.068 0.000 1.099 127 L CA 0.822 55.685 54.840 0.039 0.000 0.816 127 L CB 0.121 42.193 42.059 0.023 0.000 0.952 127 L HN 0.552 nan 8.230 nan 0.000 0.455 128 E N -0.454 119.827 120.200 0.134 0.000 2.352 128 E HA 0.504 4.843 4.350 -0.018 0.000 0.280 128 E C -0.327 176.372 176.600 0.164 0.000 0.930 128 E CA 0.206 56.663 56.400 0.095 0.000 0.765 128 E CB 2.227 31.954 29.700 0.046 0.000 1.219 128 E HN 0.118 nan 8.360 nan 0.000 0.434 129 G N 0.229 109.011 108.800 -0.029 0.000 2.741 129 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.222 129 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.222 129 G C -0.921 174.070 174.900 0.152 0.000 1.364 129 G CA -0.383 44.651 45.100 -0.110 0.000 0.866 129 G HN 0.426 nan 8.290 nan 0.000 0.555 130 V N -0.175 119.807 119.914 0.115 0.000 2.656 130 V HA 0.834 4.943 4.120 -0.018 0.000 0.307 130 V C -0.456 175.697 176.094 0.098 0.000 1.051 130 V CA -0.441 61.962 62.300 0.171 0.000 0.893 130 V CB 1.779 33.653 31.823 0.085 0.000 0.999 130 V HN 0.811 nan 8.190 nan 0.000 0.426 131 W N 3.305 124.598 121.300 -0.011 0.000 2.967 131 W HA 0.827 5.477 4.660 -0.017 0.000 0.342 131 W C -0.618 175.820 176.519 -0.135 0.000 1.162 131 W CA -0.723 56.602 57.345 -0.034 0.000 1.085 131 W CB 1.566 30.987 29.460 -0.065 0.000 1.460 131 W HN 0.463 nan 8.180 nan 0.000 0.584 132 I N 1.657 122.347 120.570 0.199 0.000 2.569 132 I HA 0.450 4.610 4.170 -0.018 0.000 0.290 132 I C -1.613 174.584 176.117 0.134 0.000 1.088 132 I CA -0.832 60.456 61.300 -0.019 0.000 1.047 132 I CB 0.989 38.897 38.000 -0.153 0.000 1.237 132 I HN 0.084 nan 8.210 nan 0.000 0.421 133 F N 6.518 126.361 119.950 -0.178 0.000 2.399 133 F HA 0.505 5.021 4.527 -0.019 0.000 0.334 133 F C -0.536 175.209 175.800 -0.092 0.000 1.097 133 F CA -0.695 57.268 58.000 -0.062 0.000 1.076 133 F CB 1.149 40.024 39.000 -0.208 0.000 1.162 133 F HN 0.284 nan 8.300 nan 0.000 0.495 134 Y N 0.371 120.926 120.300 0.424 0.000 2.485 134 Y HA 0.208 4.748 4.550 -0.017 0.000 0.345 134 Y C 1.256 177.313 175.900 0.263 0.000 0.998 134 Y CA -0.871 57.412 58.100 0.306 0.000 1.059 134 Y CB 1.566 40.186 38.460 0.268 0.000 1.234 134 Y HN 0.679 nan 8.280 nan 0.000 0.461 135 E N 2.032 122.479 120.200 0.412 0.000 2.072 135 E HA -0.048 4.291 4.350 -0.018 0.000 0.191 135 E C -0.454 176.261 176.600 0.192 0.000 0.985 135 E CA 0.966 57.549 56.400 0.304 0.000 0.801 135 E CB 0.246 30.111 29.700 0.276 0.000 0.750 135 E HN 0.601 nan 8.360 nan 0.000 0.452 136 L N 0.693 122.011 121.223 0.158 0.000 2.331 136 L HA 0.463 4.792 4.340 -0.018 0.000 0.268 136 L C -2.230 174.637 176.870 -0.005 0.000 1.015 136 L CA -2.742 52.136 54.840 0.062 0.000 0.807 136 L CB 1.219 43.299 42.059 0.035 0.000 1.293 136 L HN -0.087 nan 8.230 nan 0.000 0.451 137 P HA 0.055 nan 4.420 nan 0.000 0.271 137 P C -0.564 176.550 177.300 -0.311 0.000 1.233 137 P CA -0.017 62.971 63.100 -0.187 0.000 0.789 137 P CB 0.247 31.852 31.700 -0.158 0.000 0.951 138 N N 0.274 118.642 118.700 -0.554 0.000 2.735 138 N HA -0.228 4.502 4.740 -0.018 0.000 0.248 138 N C -0.691 174.374 175.510 -0.742 0.000 1.083 138 N CA 0.829 53.421 53.050 -0.764 0.000 0.703 138 N CB -1.777 36.484 38.487 -0.378 0.000 1.005 138 N HN 0.521 nan 8.380 nan 0.000 0.550 139 Y N -2.783 117.281 120.300 -0.393 0.000 3.234 139 Y HA -0.309 4.230 4.550 -0.019 0.000 0.207 139 Y C 0.821 176.315 175.900 -0.676 0.000 1.316 139 Y CA 0.771 58.272 58.100 -0.998 0.000 1.309 139 Y CB -2.471 35.336 38.460 -1.088 0.000 1.408 139 Y HN 0.298 nan 8.280 nan 0.000 0.544 140 R N -0.231 120.159 120.500 -0.183 0.000 2.902 140 R HA 0.784 5.114 4.340 -0.018 0.000 0.258 140 R C 1.017 177.383 176.300 0.110 0.000 1.071 140 R CA -0.654 55.430 56.100 -0.027 0.000 1.024 140 R CB 1.807 32.083 30.300 -0.041 0.000 1.184 140 R HN 0.503 nan 8.270 nan 0.000 0.492 141 G N 0.751 109.616 108.800 0.109 0.000 2.632 141 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.224 141 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.224 141 G C -0.782 174.210 174.900 0.154 0.000 1.341 141 G CA -0.701 44.476 45.100 0.128 0.000 0.880 141 G HN 0.411 nan 8.290 nan 0.000 0.566 142 R N 0.923 121.493 120.500 0.116 0.000 2.640 142 R HA 0.158 4.487 4.340 -0.018 0.000 0.270 142 R C 0.557 176.784 176.300 -0.121 0.000 1.024 142 R CA 0.585 56.673 56.100 -0.020 0.000 1.085 142 R CB 0.029 30.337 30.300 0.012 0.000 0.963 142 R HN 0.633 nan 8.270 nan 0.000 0.426 143 Q N 2.710 122.296 119.800 -0.357 0.000 2.312 143 Q HA 0.376 4.705 4.340 -0.018 0.000 0.263 143 Q C -1.263 174.334 176.000 -0.672 0.000 0.995 143 Q CA -0.544 55.019 55.803 -0.401 0.000 0.853 143 Q CB 2.056 30.670 28.738 -0.206 0.000 1.300 143 Q HN 0.424 nan 8.270 nan 0.000 0.448 144 Y N 1.085 121.357 120.300 -0.047 0.000 2.329 144 Y HA 0.326 4.866 4.550 -0.017 0.000 0.328 144 Y C -0.658 175.167 175.900 -0.125 0.000 0.992 144 Y CA -0.972 57.128 58.100 -0.000 0.000 1.151 144 Y CB 1.210 39.750 38.460 0.133 0.000 1.150 144 Y HN 0.508 nan 8.280 nan 0.000 0.450 145 L N 4.783 126.028 121.223 0.037 0.000 2.367 145 L HA 0.389 4.719 4.340 -0.018 0.000 0.275 145 L C -1.070 175.775 176.870 -0.041 0.000 1.129 145 L CA -0.080 54.749 54.840 -0.018 0.000 0.839 145 L CB 0.370 42.440 42.059 0.019 0.000 1.133 145 L HN 0.521 nan 8.230 nan 0.000 0.453 146 L N 5.812 126.955 121.223 -0.134 0.000 2.335 146 L HA 0.330 4.659 4.340 -0.018 0.000 0.268 146 L C -0.342 176.569 176.870 0.069 0.000 1.037 146 L CA -0.229 54.501 54.840 -0.184 0.000 0.895 146 L CB 0.729 42.393 42.059 -0.657 0.000 1.266 146 L HN 0.757 nan 8.230 nan 0.000 0.439 147 D N -0.019 120.484 120.400 0.173 0.000 2.538 147 D HA 0.128 4.757 4.640 -0.018 0.000 0.231 147 D C 0.426 176.822 176.300 0.159 0.000 1.229 147 D CA -0.229 53.860 54.000 0.149 0.000 0.828 147 D CB 0.934 41.792 40.800 0.097 0.000 1.035 147 D HN 0.053 nan 8.370 nan 0.000 0.495 148 K N -0.035 120.513 120.400 0.247 0.000 2.401 148 K HA 0.385 4.695 4.320 -0.018 0.000 0.255 148 K C 0.943 177.628 176.600 0.142 0.000 1.062 148 K CA -0.754 55.598 56.287 0.108 0.000 0.999 148 K CB 0.980 33.419 32.500 -0.100 0.000 1.415 148 K HN -0.218 nan 8.250 nan 0.000 0.576 149 K N 1.175 121.583 120.400 0.014 0.000 2.216 149 K HA 0.047 4.357 4.320 -0.018 0.000 0.207 149 K C -0.123 176.527 176.600 0.083 0.000 1.041 149 K CA 0.935 57.252 56.287 0.050 0.000 0.966 149 K CB 0.628 33.125 32.500 -0.004 0.000 0.955 149 K HN 0.754 nan 8.250 nan 0.000 0.468 150 E N -0.682 119.492 120.200 -0.043 0.000 2.317 150 E HA 0.324 4.663 4.350 -0.018 0.000 0.270 150 E C -1.468 175.130 176.600 -0.003 0.000 0.885 150 E CA -0.893 55.575 56.400 0.115 0.000 0.760 150 E CB 1.385 31.138 29.700 0.088 0.000 1.227 150 E HN -0.115 nan 8.360 nan 0.000 0.434 151 Y N 1.196 121.710 120.300 0.357 0.000 2.327 151 Y HA 0.361 4.900 4.550 -0.018 0.000 0.325 151 Y C 0.820 176.845 175.900 0.208 0.000 0.999 151 Y CA -0.954 57.326 58.100 0.301 0.000 1.195 151 Y CB 1.813 40.545 38.460 0.454 0.000 1.132 151 Y HN 0.536 nan 8.280 nan 0.000 0.455 152 R N 1.306 121.810 120.500 0.006 0.000 2.153 152 R HA 0.134 4.464 4.340 -0.018 0.000 0.218 152 R C -0.053 176.095 176.300 -0.254 0.000 1.072 152 R CA 0.762 56.613 56.100 -0.415 0.000 0.990 152 R CB 0.330 30.380 30.300 -0.418 0.000 0.889 152 R HN 0.365 nan 8.270 nan 0.000 0.452 153 K N -1.133 119.167 120.400 -0.167 0.000 2.536 153 K HA 0.241 4.550 4.320 -0.018 0.000 0.269 153 K C -2.456 173.768 176.600 -0.628 0.000 0.965 153 K CA -2.066 54.048 56.287 -0.288 0.000 0.860 153 K CB 1.610 33.958 32.500 -0.255 0.000 1.423 153 K HN -0.369 nan 8.250 nan 0.000 0.438 154 P HA -0.122 nan 4.420 nan 0.000 0.218 154 P C 1.364 177.890 177.300 -1.290 0.000 1.148 154 P CA 0.650 62.618 63.100 -1.887 0.000 0.822 154 P CB 0.185 31.270 31.700 -1.024 0.000 0.784 155 I N 0.218 120.402 120.570 -0.644 0.000 2.423 155 I HA -0.212 3.947 4.170 -0.018 0.000 0.254 155 I C 1.163 177.127 176.117 -0.255 0.000 1.151 155 I CA 1.695 62.773 61.300 -0.371 0.000 1.421 155 I CB -0.917 36.948 38.000 -0.224 0.000 1.079 155 I HN -0.113 nan 8.210 nan 0.000 0.431 156 D N -0.322 119.943 120.400 -0.224 0.000 2.310 156 D HA -0.184 4.445 4.640 -0.018 0.000 0.212 156 D C 1.183 177.676 176.300 0.321 0.000 0.965 156 D CA 1.167 55.186 54.000 0.030 0.000 0.879 156 D CB -0.312 40.539 40.800 0.085 0.000 0.921 156 D HN 0.738 nan 8.370 nan 0.000 0.510 157 W N -0.335 121.085 121.300 0.199 0.000 2.926 157 W HA 0.533 5.189 4.660 -0.007 0.000 0.419 157 W C 0.903 177.467 176.519 0.075 0.000 0.993 157 W CA -0.572 56.851 57.345 0.130 0.000 2.025 157 W CB -0.450 28.891 29.460 -0.197 0.000 1.152 157 W HN -0.049 nan 8.180 nan 0.000 0.659 158 G N 0.715 109.578 108.800 0.104 0.000 2.176 158 G HA2 0.013 3.962 3.960 -0.018 0.000 0.252 158 G HA3 0.013 3.962 3.960 -0.018 0.000 0.252 158 G C 0.171 175.106 174.900 0.058 0.000 1.024 158 G CA -0.051 45.121 45.100 0.121 0.000 0.755 158 G HN 1.015 nan 8.290 nan 0.000 0.507 159 A N -0.717 121.925 122.820 -0.297 0.000 2.337 159 A HA 0.939 5.248 4.320 -0.018 0.000 0.329 159 A C 1.049 178.500 177.584 -0.222 0.000 1.146 159 A CA 0.529 52.376 52.037 -0.316 0.000 0.800 159 A CB 1.493 20.091 19.000 -0.670 0.000 1.220 159 A HN 1.689 nan 8.150 nan 0.000 0.472 160 A N 1.276 124.051 122.820 -0.075 0.000 2.238 160 A HA 0.448 4.758 4.320 -0.018 0.000 0.208 160 A C 0.989 178.521 177.584 -0.087 0.000 1.177 160 A CA 1.125 53.124 52.037 -0.063 0.000 0.804 160 A CB -0.553 18.448 19.000 0.002 0.000 0.823 160 A HN 1.908 nan 8.150 nan 0.000 0.482 161 S N -2.243 113.388 115.700 -0.114 0.000 2.570 161 S HA 0.545 5.004 4.470 -0.018 0.000 0.270 161 S C -2.863 171.651 174.600 -0.143 0.000 1.149 161 S CA -0.706 57.430 58.200 -0.108 0.000 0.837 161 S CB 1.581 64.764 63.200 -0.029 0.000 1.124 161 S HN -0.036 nan 8.310 nan 0.000 0.465 162 P HA 0.213 nan 4.420 nan 0.000 0.249 162 P C 0.363 177.665 177.300 0.002 0.000 1.241 162 P CA 0.194 63.186 63.100 -0.181 0.000 0.781 162 P CB -0.532 30.831 31.700 -0.561 0.000 1.088 163 A N 0.628 123.471 122.820 0.039 0.000 2.484 163 A HA 0.383 4.692 4.320 -0.018 0.000 0.268 163 A C 0.002 177.674 177.584 0.146 0.000 1.114 163 A CA 0.279 52.372 52.037 0.092 0.000 0.780 163 A CB -0.179 18.879 19.000 0.097 0.000 1.061 163 A HN 0.086 nan 8.150 nan 0.000 0.505 164 V N 3.205 123.182 119.914 0.105 0.000 2.817 164 V HA 0.293 4.402 4.120 -0.018 0.000 0.303 164 V C 0.163 176.284 176.094 0.045 0.000 1.151 164 V CA -0.421 61.919 62.300 0.067 0.000 0.929 164 V CB 1.610 33.337 31.823 -0.159 0.000 1.030 164 V HN 1.046 nan 8.190 nan 0.000 0.427 165 Q N 1.586 121.432 119.800 0.078 0.000 2.185 165 Q HA 0.336 4.666 4.340 -0.018 0.000 0.234 165 Q C 0.310 176.312 176.000 0.003 0.000 0.819 165 Q CA 0.364 56.187 55.803 0.033 0.000 0.961 165 Q CB 1.657 30.405 28.738 0.017 0.000 1.140 165 Q HN 0.924 nan 8.270 nan 0.000 0.492 166 S N -0.428 115.331 115.700 0.098 0.000 2.588 166 S HA 0.755 5.215 4.470 -0.018 0.000 0.269 166 S C -1.122 173.759 174.600 0.468 0.000 1.157 166 S CA -0.919 57.331 58.200 0.084 0.000 0.824 166 S CB 1.477 64.608 63.200 -0.115 0.000 1.126 166 S HN 0.223 nan 8.310 nan 0.000 0.464 167 F N -1.476 118.787 119.950 0.522 0.000 2.719 167 F HA 0.909 5.426 4.527 -0.017 0.000 0.309 167 F C -0.950 175.216 175.800 0.611 0.000 1.138 167 F CA -1.054 57.305 58.000 0.598 0.000 0.943 167 F CB 1.107 40.362 39.000 0.425 0.000 1.304 167 F HN 1.086 nan 8.300 nan 0.000 0.445 168 R N 0.629 121.612 120.500 0.805 0.000 2.733 168 R HA 0.689 5.019 4.340 -0.018 0.000 0.272 168 R C -1.695 174.687 176.300 0.137 0.000 1.029 168 R CA -1.374 54.974 56.100 0.413 0.000 0.888 168 R CB 1.655 31.902 30.300 -0.087 0.000 1.251 168 R HN 0.824 nan 8.270 nan 0.000 0.464 169 R N 0.739 120.980 120.500 -0.432 0.000 2.441 169 R HA 0.342 4.671 4.340 -0.018 0.000 0.284 169 R C -0.056 175.937 176.300 -0.512 0.000 1.070 169 R CA -0.607 54.929 56.100 -0.940 0.000 1.047 169 R CB 0.642 30.049 30.300 -1.489 0.000 1.016 169 R HN 0.372 nan 8.270 nan 0.000 0.477 170 I N 3.949 124.319 120.570 -0.334 0.000 2.281 170 I HA 0.087 4.246 4.170 -0.018 0.000 0.293 170 I C 0.011 176.062 176.117 -0.109 0.000 1.085 170 I CA -0.318 60.893 61.300 -0.149 0.000 1.257 170 I CB 0.679 38.654 38.000 -0.042 0.000 1.430 170 I HN 0.327 nan 8.210 nan 0.000 0.489 171 V N 7.602 127.405 119.914 -0.185 0.000 2.470 171 V HA 0.263 4.372 4.120 -0.018 0.000 0.276 171 V C 0.502 176.601 176.094 0.008 0.000 1.040 171 V CA 0.046 62.283 62.300 -0.104 0.000 1.008 171 V CB 0.622 32.334 31.823 -0.187 0.000 0.990 171 V HN 0.744 nan 8.190 nan 0.000 0.477 172 E N 0.000 120.254 120.200 0.090 0.000 2.725 172 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 172 E CA 0.000 56.430 56.400 0.050 0.000 0.976 172 E CB 0.000 29.720 29.700 0.034 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440