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 3ma5_1_A DATA FIRST_RESID 59 DATA SEQUENCE EDPFTRYALA QEHLKHDNAS RALALFEELV ETDPDYVGTY YHLGKLYERL DATA SEQUENCE DRTDDAIDTY AQGIEVAREE GTQKDLSELQ DAKLKAEGLE 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 59 E HA 0.000 nan 4.350 nan 0.000 0.291 59 E C 0.000 176.592 176.600 -0.014 0.000 1.382 59 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 59 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 60 D N -0.139 120.257 120.400 -0.007 0.000 2.177 60 D HA 0.484 5.121 4.640 -0.005 0.000 0.247 60 D C -1.524 174.762 176.300 -0.023 0.000 1.063 60 D CA -1.900 52.106 54.000 0.011 0.000 0.867 60 D CB 2.122 42.955 40.800 0.054 0.000 1.168 60 D HN -0.063 nan 8.370 nan 0.000 0.445 61 P HA -0.226 nan 4.420 nan 0.000 0.216 61 P C 1.183 178.333 177.300 -0.249 0.000 1.167 61 P CA 1.220 64.177 63.100 -0.237 0.000 0.933 61 P CB -0.085 31.473 31.700 -0.237 0.000 0.793 62 F N -0.345 119.523 119.950 -0.138 0.000 2.134 62 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 62 F C 2.116 177.967 175.800 0.084 0.000 1.097 62 F CA 1.873 59.894 58.000 0.034 0.000 1.264 62 F CB -1.213 37.858 39.000 0.118 0.000 1.001 62 F HN -0.120 nan 8.300 nan 0.000 0.479 63 T N 2.057 116.577 114.554 -0.057 0.000 2.607 63 T HA -0.268 4.079 4.350 -0.005 0.000 0.267 63 T C 2.006 176.562 174.700 -0.239 0.000 1.049 63 T CA 2.299 64.310 62.100 -0.148 0.000 1.162 63 T CB -0.398 68.461 68.868 -0.016 0.000 0.863 63 T HN 0.388 nan 8.240 nan 0.000 0.424 64 R N 0.063 120.463 120.500 -0.167 0.000 2.148 64 R HA -0.057 4.280 4.340 -0.005 0.000 0.227 64 R C 2.307 178.476 176.300 -0.218 0.000 1.103 64 R CA 1.288 57.281 56.100 -0.178 0.000 0.983 64 R CB -0.969 29.252 30.300 -0.133 0.000 0.874 64 R HN 0.521 nan 8.270 nan 0.000 0.451 65 Y N 2.484 122.594 120.300 -0.317 0.000 2.070 65 Y HA -0.220 4.327 4.550 -0.005 0.000 0.280 65 Y C 2.691 178.425 175.900 -0.278 0.000 1.148 65 Y CA 1.929 59.900 58.100 -0.215 0.000 1.125 65 Y CB -0.482 37.898 38.460 -0.132 0.000 0.975 65 Y HN 0.107 nan 8.280 nan 0.000 0.492 66 A N 0.883 123.479 122.820 -0.374 0.000 1.940 66 A HA -0.191 4.126 4.320 -0.005 0.000 0.219 66 A C 2.200 179.556 177.584 -0.380 0.000 1.176 66 A CA 1.713 53.489 52.037 -0.435 0.000 0.631 66 A CB -1.225 17.360 19.000 -0.692 0.000 0.814 66 A HN 0.577 nan 8.150 nan 0.000 0.446 67 L N 0.044 121.050 121.223 -0.361 0.000 1.956 67 L HA -0.184 4.153 4.340 -0.005 0.000 0.216 67 L C 2.777 179.433 176.870 -0.357 0.000 1.073 67 L CA 2.664 57.308 54.840 -0.327 0.000 0.762 67 L CB -1.643 40.272 42.059 -0.241 0.000 0.889 67 L HN 0.418 nan 8.230 nan 0.000 0.433 68 A N -1.003 121.583 122.820 -0.390 0.000 1.997 68 A HA -0.275 4.042 4.320 -0.005 0.000 0.221 68 A C 2.103 179.394 177.584 -0.488 0.000 1.172 68 A CA 1.853 53.566 52.037 -0.540 0.000 0.645 68 A CB -0.516 17.787 19.000 -1.162 0.000 0.813 68 A HN 0.712 nan 8.150 nan 0.000 0.454 69 Q N -0.956 118.566 119.800 -0.464 0.000 2.172 69 Q HA -0.126 4.210 4.340 -0.005 0.000 0.200 69 Q C 1.866 177.748 176.000 -0.196 0.000 0.964 69 Q CA 1.181 56.786 55.803 -0.330 0.000 0.855 69 Q CB -0.170 28.346 28.738 -0.370 0.000 0.918 69 Q HN 0.684 nan 8.270 nan 0.000 0.444 70 E N -0.106 119.952 120.200 -0.237 0.000 2.072 70 E HA -0.141 4.206 4.350 -0.005 0.000 0.190 70 E C 1.950 178.473 176.600 -0.129 0.000 0.982 70 E CA 0.734 57.021 56.400 -0.189 0.000 0.803 70 E CB -0.306 29.198 29.700 -0.328 0.000 0.755 70 E HN 0.437 nan 8.360 nan 0.000 0.453 71 H N 1.239 120.215 119.070 -0.157 0.000 2.252 71 H HA -0.140 4.412 4.556 -0.007 0.000 0.292 71 H C 2.501 177.811 175.328 -0.030 0.000 1.082 71 H CA 1.237 57.215 56.048 -0.116 0.000 1.229 71 H CB -0.760 28.895 29.762 -0.178 0.000 1.353 71 H HN 0.105 nan 8.280 nan 0.000 0.488 72 L N 0.546 121.815 121.223 0.077 0.000 2.054 72 L HA -0.319 4.018 4.340 -0.005 0.000 0.220 72 L C 2.592 179.505 176.870 0.071 0.000 1.081 72 L CA 1.801 56.676 54.840 0.058 0.000 0.780 72 L CB -0.337 41.740 42.059 0.031 0.000 0.893 72 L HN 0.320 nan 8.230 nan 0.000 0.438 73 K N -1.267 119.184 120.400 0.085 0.000 2.097 73 K HA -0.152 4.165 4.320 -0.005 0.000 0.205 73 K C 1.320 177.949 176.600 0.049 0.000 1.050 73 K CA 1.123 57.456 56.287 0.078 0.000 0.938 73 K CB -0.150 32.413 32.500 0.105 0.000 0.718 73 K HN 0.365 nan 8.250 nan 0.000 0.442 74 H N 1.143 120.210 119.070 -0.005 0.000 2.645 74 H HA 0.066 4.619 4.556 -0.004 0.000 0.300 74 H C -0.635 174.704 175.328 0.017 0.000 1.065 74 H CA 0.035 56.086 56.048 0.004 0.000 1.173 74 H CB -0.361 29.402 29.762 0.002 0.000 1.383 74 H HN 0.167 nan 8.280 nan 0.000 0.566 75 D N -0.295 120.159 120.400 0.089 0.000 2.882 75 D HA -0.214 4.423 4.640 -0.005 0.000 0.229 75 D C -0.628 175.705 176.300 0.055 0.000 1.167 75 D CA 0.597 54.631 54.000 0.057 0.000 0.759 75 D CB -1.618 39.201 40.800 0.032 0.000 1.088 75 D HN 0.497 nan 8.370 nan 0.000 0.425 76 N N -0.080 118.664 118.700 0.074 0.000 3.301 76 N HA 0.427 5.164 4.740 -0.005 0.000 0.289 76 N C 1.122 176.608 175.510 -0.039 0.000 1.343 76 N CA 0.375 53.433 53.050 0.015 0.000 1.136 76 N CB 0.909 39.420 38.487 0.039 0.000 1.402 76 N HN 0.225 nan 8.380 nan 0.000 0.516 77 A N 0.083 122.893 122.820 -0.017 0.000 1.933 77 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 77 A C 2.299 179.853 177.584 -0.051 0.000 1.175 77 A CA 1.663 53.691 52.037 -0.015 0.000 0.628 77 A CB -0.451 18.557 19.000 0.013 0.000 0.814 77 A HN 0.467 nan 8.150 nan 0.000 0.444 78 S N -0.663 114.997 115.700 -0.066 0.000 2.382 78 S HA -0.212 4.255 4.470 -0.005 0.000 0.228 78 S C 2.237 176.754 174.600 -0.137 0.000 1.027 78 S CA 1.766 59.922 58.200 -0.075 0.000 0.991 78 S CB -0.316 62.846 63.200 -0.064 0.000 0.823 78 S HN 0.513 nan 8.310 nan 0.000 0.469 79 R N 1.506 121.863 120.500 -0.237 0.000 2.073 79 R HA 0.271 4.608 4.340 -0.005 0.000 0.229 79 R C 2.365 178.436 176.300 -0.382 0.000 1.120 79 R CA 1.729 57.596 56.100 -0.389 0.000 0.967 79 R CB -1.446 28.404 30.300 -0.749 0.000 0.862 79 R HN 0.410 nan 8.270 nan 0.000 0.436 80 A N 0.903 123.525 122.820 -0.329 0.000 1.883 80 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 80 A C 2.233 179.625 177.584 -0.319 0.000 1.186 80 A CA 1.736 53.558 52.037 -0.358 0.000 0.624 80 A CB -0.900 17.999 19.000 -0.168 0.000 0.822 80 A HN 0.419 nan 8.150 nan 0.000 0.444 81 L N -0.601 120.570 121.223 -0.087 0.000 2.046 81 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 81 L C 2.705 179.559 176.870 -0.027 0.000 1.077 81 L CA 1.982 56.831 54.840 0.014 0.000 0.747 81 L CB -0.483 41.581 42.059 0.007 0.000 0.896 81 L HN 0.382 nan 8.230 nan 0.000 0.432 82 A N 0.186 122.954 122.820 -0.086 0.000 1.849 82 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 82 A C 2.211 179.742 177.584 -0.087 0.000 1.202 82 A CA 2.351 54.341 52.037 -0.077 0.000 0.629 82 A CB -1.218 17.717 19.000 -0.108 0.000 0.834 82 A HN 0.503 nan 8.150 nan 0.000 0.447 83 L N -1.992 119.128 121.223 -0.172 0.000 1.990 83 L HA -0.251 4.086 4.340 -0.005 0.000 0.213 83 L C 2.611 179.413 176.870 -0.113 0.000 1.072 83 L CA 1.728 56.452 54.840 -0.193 0.000 0.755 83 L CB -0.720 41.143 42.059 -0.326 0.000 0.889 83 L HN 0.377 nan 8.230 nan 0.000 0.432 84 F N 0.376 120.267 119.950 -0.099 0.000 2.091 84 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 84 F C 2.625 178.359 175.800 -0.111 0.000 1.103 84 F CA 1.563 59.500 58.000 -0.106 0.000 1.228 84 F CB -0.764 38.152 39.000 -0.140 0.000 0.984 84 F HN 0.119 nan 8.300 nan 0.000 0.477 85 E N -0.347 119.914 120.200 0.101 0.000 2.077 85 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 85 E C 2.252 178.870 176.600 0.030 0.000 0.989 85 E CA 1.252 57.679 56.400 0.046 0.000 0.800 85 E CB -0.187 29.548 29.700 0.058 0.000 0.746 85 E HN 0.467 nan 8.360 nan 0.000 0.452 86 E N 0.660 120.872 120.200 0.019 0.000 2.031 86 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 86 E C 2.198 178.806 176.600 0.013 0.000 0.994 86 E CA 0.798 57.203 56.400 0.007 0.000 0.800 86 E CB -0.084 29.606 29.700 -0.016 0.000 0.752 86 E HN 0.233 nan 8.360 nan 0.000 0.447 87 L N 0.545 121.779 121.223 0.019 0.000 2.043 87 L HA -0.208 4.129 4.340 -0.005 0.000 0.212 87 L C 2.576 179.466 176.870 0.033 0.000 1.075 87 L CA 0.936 55.791 54.840 0.026 0.000 0.752 87 L CB -0.226 41.875 42.059 0.070 0.000 0.891 87 L HN 0.151 nan 8.230 nan 0.000 0.432 88 V N 0.310 120.223 119.914 -0.002 0.000 2.594 88 V HA -0.240 3.877 4.120 -0.005 0.000 0.253 88 V C 2.309 178.426 176.094 0.038 0.000 1.069 88 V CA 2.064 64.329 62.300 -0.059 0.000 1.082 88 V CB -0.509 31.201 31.823 -0.188 0.000 0.680 88 V HN 0.655 nan 8.190 nan 0.000 0.469 89 E N -0.182 120.042 120.200 0.041 0.000 2.307 89 E HA -0.084 4.263 4.350 -0.005 0.000 0.195 89 E C 2.033 178.666 176.600 0.056 0.000 0.975 89 E CA 1.115 57.548 56.400 0.055 0.000 0.878 89 E CB -0.422 29.304 29.700 0.043 0.000 0.845 89 E HN 0.660 nan 8.360 nan 0.000 0.488 90 T N -0.289 114.292 114.554 0.045 0.000 2.809 90 T HA -0.069 4.278 4.350 -0.005 0.000 0.260 90 T C 0.415 175.152 174.700 0.061 0.000 1.039 90 T CA 1.121 63.245 62.100 0.042 0.000 1.141 90 T CB -0.430 68.452 68.868 0.022 0.000 0.869 90 T HN -0.004 nan 8.240 nan 0.000 0.437 91 D N 2.829 123.275 120.400 0.077 0.000 2.456 91 D HA 0.285 4.922 4.640 -0.005 0.000 0.287 91 D C -1.830 174.583 176.300 0.188 0.000 1.186 91 D CA -1.678 52.395 54.000 0.121 0.000 0.916 91 D CB 1.696 42.559 40.800 0.105 0.000 1.029 91 D HN 0.232 nan 8.370 nan 0.000 0.498 92 P HA -0.135 nan 4.420 nan 0.000 0.220 92 P C -0.111 177.393 177.300 0.339 0.000 1.148 92 P CA 1.052 64.311 63.100 0.265 0.000 0.803 92 P CB 0.240 32.059 31.700 0.198 0.000 0.782 93 D N -1.706 118.838 120.400 0.241 0.000 2.587 93 D HA 0.026 4.663 4.640 -0.005 0.000 0.233 93 D C -0.302 176.124 176.300 0.210 0.000 1.213 93 D CA -0.598 53.514 54.000 0.187 0.000 0.827 93 D CB -1.319 39.538 40.800 0.095 0.000 1.006 93 D HN 0.219 nan 8.370 nan 0.000 0.490 94 Y N 1.257 121.678 120.300 0.201 0.000 2.717 94 Y HA 0.222 4.769 4.550 -0.004 0.000 0.329 94 Y C 1.197 177.253 175.900 0.259 0.000 1.017 94 Y CA -0.817 57.380 58.100 0.163 0.000 1.275 94 Y CB 0.710 39.256 38.460 0.143 0.000 1.109 94 Y HN -0.104 nan 8.280 nan 0.000 0.511 95 V N 3.350 123.274 119.914 0.017 0.000 2.370 95 V HA -0.322 3.795 4.120 -0.005 0.000 0.252 95 V C 2.301 178.536 176.094 0.235 0.000 1.068 95 V CA 2.266 64.633 62.300 0.111 0.000 1.061 95 V CB -1.339 30.441 31.823 -0.072 0.000 0.656 95 V HN 0.916 nan 8.190 nan 0.000 0.455 96 G N 0.165 108.993 108.800 0.047 0.000 2.462 96 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.220 96 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.220 96 G C 1.577 176.810 174.900 0.554 0.000 1.121 96 G CA 1.544 46.775 45.100 0.218 0.000 0.758 96 G HN 0.528 nan 8.290 nan 0.000 0.559 97 T N 0.408 115.306 114.554 0.574 0.000 2.821 97 T HA -0.130 4.217 4.350 -0.005 0.000 0.267 97 T C 2.038 176.692 174.700 -0.075 0.000 1.046 97 T CA 1.244 63.516 62.100 0.286 0.000 1.139 97 T CB -0.374 68.588 68.868 0.158 0.000 0.871 97 T HN 0.407 nan 8.240 nan 0.000 0.454 98 Y N 0.033 120.390 120.300 0.096 0.000 2.207 98 Y HA -0.122 4.426 4.550 -0.004 0.000 0.287 98 Y C 2.306 178.247 175.900 0.068 0.000 1.156 98 Y CA 0.815 58.951 58.100 0.061 0.000 1.182 98 Y CB -0.723 37.806 38.460 0.114 0.000 0.979 98 Y HN 0.292 nan 8.280 nan 0.000 0.521 99 Y N -0.214 120.124 120.300 0.062 0.000 2.220 99 Y HA -0.208 4.338 4.550 -0.006 0.000 0.291 99 Y C 2.439 178.246 175.900 -0.156 0.000 1.129 99 Y CA 1.706 59.781 58.100 -0.042 0.000 1.161 99 Y CB -0.442 37.878 38.460 -0.234 0.000 0.997 99 Y HN 0.131 nan 8.280 nan 0.000 0.522 100 H N -0.778 118.240 119.070 -0.087 0.000 2.428 100 H HA -0.086 4.467 4.556 -0.004 0.000 0.296 100 H C 2.141 177.100 175.328 -0.614 0.000 1.062 100 H CA 1.338 57.168 56.048 -0.363 0.000 1.350 100 H CB -0.311 29.167 29.762 -0.474 0.000 1.403 100 H HN 0.380 nan 8.280 nan 0.000 0.533 101 L N 0.755 121.583 121.223 -0.658 0.000 2.056 101 L HA 0.027 4.364 4.340 -0.005 0.000 0.207 101 L C 2.479 179.004 176.870 -0.576 0.000 1.078 101 L CA 1.867 56.312 54.840 -0.659 0.000 0.749 101 L CB -0.994 40.711 42.059 -0.590 0.000 0.901 101 L HN 0.225 nan 8.230 nan 0.000 0.433 102 G N -0.999 107.573 108.800 -0.379 0.000 2.408 102 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.217 102 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.217 102 G C 1.622 176.379 174.900 -0.240 0.000 1.150 102 G CA 0.293 45.105 45.100 -0.480 0.000 0.776 102 G HN 0.246 nan 8.290 nan 0.000 0.542 103 K N -0.327 119.998 120.400 -0.124 0.000 2.283 103 K HA 0.085 4.402 4.320 -0.005 0.000 0.202 103 K C 2.227 178.797 176.600 -0.050 0.000 1.048 103 K CA 0.339 56.582 56.287 -0.074 0.000 0.948 103 K CB -0.152 32.215 32.500 -0.222 0.000 0.742 103 K HN 0.317 nan 8.250 nan 0.000 0.458 104 L N -0.204 120.952 121.223 -0.112 0.000 2.162 104 L HA -0.044 4.293 4.340 -0.005 0.000 0.205 104 L C 1.885 178.751 176.870 -0.007 0.000 1.086 104 L CA 1.412 56.212 54.840 -0.067 0.000 0.778 104 L CB -0.509 41.483 42.059 -0.110 0.000 0.928 104 L HN 0.033 nan 8.230 nan 0.000 0.446 105 Y N 0.663 120.916 120.300 -0.077 0.000 2.224 105 Y HA -0.199 4.348 4.550 -0.005 0.000 0.289 105 Y C 2.571 178.430 175.900 -0.068 0.000 1.146 105 Y CA 1.309 59.359 58.100 -0.085 0.000 1.182 105 Y CB -0.554 37.820 38.460 -0.143 0.000 0.983 105 Y HN 0.357 nan 8.280 nan 0.000 0.524 106 E N -0.285 119.974 120.200 0.098 0.000 2.051 106 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 106 E C 2.267 178.899 176.600 0.053 0.000 0.991 106 E CA 1.164 57.599 56.400 0.057 0.000 0.799 106 E CB -0.188 29.546 29.700 0.056 0.000 0.748 106 E HN 0.446 nan 8.360 nan 0.000 0.449 107 R N 0.422 120.953 120.500 0.051 0.000 2.120 107 R HA -0.072 4.265 4.340 -0.005 0.000 0.234 107 R C 2.076 178.404 176.300 0.047 0.000 1.123 107 R CA 0.754 56.881 56.100 0.044 0.000 0.975 107 R CB -0.211 30.114 30.300 0.041 0.000 0.866 107 R HN 0.181 nan 8.270 nan 0.000 0.446 108 L N 0.734 121.998 121.223 0.068 0.000 2.645 108 L HA 0.004 4.341 4.340 -0.005 0.000 0.235 108 L C 0.073 176.969 176.870 0.044 0.000 1.150 108 L CA 0.141 55.022 54.840 0.068 0.000 0.911 108 L CB -0.212 41.921 42.059 0.123 0.000 1.077 108 L HN 0.206 nan 8.230 nan 0.000 0.438 109 D N 0.836 121.256 120.400 0.033 0.000 3.077 109 D HA -0.236 4.401 4.640 -0.005 0.000 0.217 109 D C 0.682 176.976 176.300 -0.010 0.000 1.162 109 D CA 0.999 55.006 54.000 0.012 0.000 0.943 109 D CB -0.355 40.449 40.800 0.007 0.000 1.122 109 D HN 0.322 nan 8.370 nan 0.000 0.413 110 R N -0.390 120.101 120.500 -0.016 0.000 3.863 110 R HA 0.217 4.554 4.340 -0.005 0.000 0.304 110 R C 1.686 177.924 176.300 -0.103 0.000 1.485 110 R CA 0.535 56.578 56.100 -0.095 0.000 1.355 110 R CB 0.315 30.499 30.300 -0.193 0.000 1.457 110 R HN 0.141 nan 8.270 nan 0.000 0.669 111 T N 0.502 115.027 114.554 -0.048 0.000 2.653 111 T HA -0.229 4.118 4.350 -0.005 0.000 0.268 111 T C 0.982 175.640 174.700 -0.071 0.000 1.035 111 T CA 2.335 64.413 62.100 -0.036 0.000 1.154 111 T CB 0.001 68.865 68.868 -0.008 0.000 0.862 111 T HN 0.410 nan 8.240 nan 0.000 0.441 112 D N 0.822 121.175 120.400 -0.079 0.000 2.182 112 D HA -0.075 4.562 4.640 -0.005 0.000 0.201 112 D C 1.844 178.067 176.300 -0.128 0.000 0.986 112 D CA 1.292 55.243 54.000 -0.081 0.000 0.847 112 D CB -0.320 40.438 40.800 -0.069 0.000 0.942 112 D HN 0.472 nan 8.370 nan 0.000 0.467 113 D N 0.108 120.377 120.400 -0.218 0.000 2.144 113 D HA -0.049 4.588 4.640 -0.005 0.000 0.200 113 D C 2.071 178.240 176.300 -0.218 0.000 0.978 113 D CA 1.128 54.918 54.000 -0.350 0.000 0.833 113 D CB -0.356 39.968 40.800 -0.794 0.000 0.961 113 D HN 0.212 nan 8.370 nan 0.000 0.470 114 A N 0.564 123.292 122.820 -0.154 0.000 1.902 114 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 114 A C 2.237 179.511 177.584 -0.517 0.000 1.181 114 A CA 0.897 52.788 52.037 -0.243 0.000 0.623 114 A CB -0.655 18.187 19.000 -0.263 0.000 0.818 114 A HN 0.228 nan 8.150 nan 0.000 0.443 115 I N -0.093 120.335 120.570 -0.237 0.000 2.394 115 I HA -0.177 3.990 4.170 -0.005 0.000 0.251 115 I C 1.265 177.376 176.117 -0.010 0.000 1.136 115 I CA 1.220 62.480 61.300 -0.066 0.000 1.425 115 I CB -0.555 37.456 38.000 0.019 0.000 1.079 115 I HN 0.250 nan 8.210 nan 0.000 0.425 116 D N 0.464 120.845 120.400 -0.033 0.000 2.269 116 D HA -0.080 4.557 4.640 -0.005 0.000 0.208 116 D C 2.083 178.421 176.300 0.065 0.000 0.963 116 D CA 1.124 55.134 54.000 0.017 0.000 0.864 116 D CB -0.025 40.773 40.800 -0.002 0.000 0.936 116 D HN 0.301 nan 8.370 nan 0.000 0.505 117 T N 0.166 114.742 114.554 0.037 0.000 2.894 117 T HA -0.079 4.268 4.350 -0.005 0.000 0.258 117 T C 1.671 176.515 174.700 0.239 0.000 1.043 117 T CA 0.425 62.610 62.100 0.141 0.000 1.141 117 T CB -0.211 68.701 68.868 0.073 0.000 0.873 117 T HN 0.074 nan 8.240 nan 0.000 0.449 118 Y N 1.854 122.230 120.300 0.127 0.000 2.224 118 Y HA 0.087 4.634 4.550 -0.005 0.000 0.289 118 Y C 2.699 178.632 175.900 0.055 0.000 1.146 118 Y CA -0.031 58.121 58.100 0.087 0.000 1.182 118 Y CB -1.205 37.283 38.460 0.047 0.000 0.983 118 Y HN 0.215 nan 8.280 nan 0.000 0.524 119 A N -0.270 122.668 122.820 0.197 0.000 1.929 119 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 119 A C 2.156 179.771 177.584 0.051 0.000 1.176 119 A CA 1.331 53.428 52.037 0.102 0.000 0.628 119 A CB -0.562 18.485 19.000 0.077 0.000 0.816 119 A HN 0.501 nan 8.150 nan 0.000 0.444 120 Q N -0.668 119.182 119.800 0.084 0.000 2.119 120 Q HA -0.091 4.246 4.340 -0.005 0.000 0.201 120 Q C 2.192 178.029 176.000 -0.273 0.000 0.972 120 Q CA 1.141 56.962 55.803 0.029 0.000 0.847 120 Q CB -0.385 28.500 28.738 0.244 0.000 0.903 120 Q HN 0.675 nan 8.270 nan 0.000 0.433 121 G N 1.166 109.804 108.800 -0.270 0.000 2.402 121 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.216 121 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.216 121 G C 1.403 176.131 174.900 -0.287 0.000 1.162 121 G CA 0.461 45.211 45.100 -0.583 0.000 0.777 121 G HN 0.228 nan 8.290 nan 0.000 0.539 122 I N 0.597 121.104 120.570 -0.105 0.000 2.567 122 I HA -0.085 4.082 4.170 -0.005 0.000 0.257 122 I C 2.519 178.581 176.117 -0.090 0.000 1.184 122 I CA 0.690 61.948 61.300 -0.071 0.000 1.451 122 I CB -0.054 37.936 38.000 -0.016 0.000 1.089 122 I HN 0.095 nan 8.210 nan 0.000 0.441 123 E N 0.525 120.658 120.200 -0.111 0.000 2.051 123 E HA -0.131 4.216 4.350 -0.005 0.000 0.189 123 E C 2.405 178.938 176.600 -0.111 0.000 0.979 123 E CA 1.465 57.812 56.400 -0.088 0.000 0.803 123 E CB -0.594 29.067 29.700 -0.065 0.000 0.761 123 E HN 0.478 nan 8.360 nan 0.000 0.451 124 V N -0.407 119.394 119.914 -0.189 0.000 2.453 124 V HA -0.000 4.116 4.120 -0.005 0.000 0.247 124 V C 2.216 178.231 176.094 -0.133 0.000 1.048 124 V CA 1.797 63.998 62.300 -0.165 0.000 1.049 124 V CB -0.769 30.916 31.823 -0.230 0.000 0.672 124 V HN 0.129 nan 8.190 nan 0.000 0.457 125 A N 1.100 123.829 122.820 -0.151 0.000 1.972 125 A HA -0.115 4.202 4.320 -0.005 0.000 0.219 125 A C 2.386 179.925 177.584 -0.075 0.000 1.169 125 A CA 1.740 53.714 52.037 -0.105 0.000 0.635 125 A CB -0.514 18.428 19.000 -0.096 0.000 0.810 125 A HN 0.648 nan 8.150 nan 0.000 0.446 126 R N -0.173 120.286 120.500 -0.068 0.000 2.075 126 R HA -0.109 4.228 4.340 -0.005 0.000 0.230 126 R C 1.952 178.225 176.300 -0.045 0.000 1.140 126 R CA 1.406 57.476 56.100 -0.049 0.000 0.928 126 R CB -0.622 29.654 30.300 -0.041 0.000 0.834 126 R HN 0.512 nan 8.270 nan 0.000 0.429 127 E N 0.925 121.098 120.200 -0.046 0.000 2.051 127 E HA -0.145 4.202 4.350 -0.005 0.000 0.192 127 E C 1.198 177.776 176.600 -0.037 0.000 0.991 127 E CA 1.170 57.548 56.400 -0.036 0.000 0.799 127 E CB 0.037 29.718 29.700 -0.031 0.000 0.748 127 E HN 0.429 nan 8.360 nan 0.000 0.449 128 E N -0.050 120.121 120.200 -0.048 0.000 2.758 128 E HA 0.285 4.632 4.350 -0.005 0.000 0.215 128 E C 0.593 177.153 176.600 -0.065 0.000 0.985 128 E CA -0.032 56.340 56.400 -0.047 0.000 1.102 128 E CB 1.228 30.908 29.700 -0.033 0.000 1.042 128 E HN 0.070 nan 8.360 nan 0.000 0.480 129 G N 0.150 108.907 108.800 -0.071 0.000 3.075 129 G HA2 0.450 4.407 3.960 -0.005 0.000 0.253 129 G HA3 0.450 4.407 3.960 -0.005 0.000 0.253 129 G C -0.746 174.111 174.900 -0.071 0.000 1.353 129 G CA -0.268 44.783 45.100 -0.083 0.000 1.051 129 G HN -0.021 nan 8.290 nan 0.000 0.553 130 T N -1.223 113.286 114.554 -0.074 0.000 2.908 130 T HA 0.270 4.617 4.350 -0.005 0.000 0.290 130 T C 0.928 175.592 174.700 -0.060 0.000 1.034 130 T CA -0.396 61.666 62.100 -0.064 0.000 1.010 130 T CB 1.733 70.560 68.868 -0.068 0.000 1.068 130 T HN 0.321 nan 8.240 nan 0.000 0.481 131 Q N 2.127 121.896 119.800 -0.051 0.000 2.133 131 Q HA -0.182 4.155 4.340 -0.005 0.000 0.208 131 Q C 1.959 177.926 176.000 -0.056 0.000 0.991 131 Q CA 1.979 57.753 55.803 -0.048 0.000 0.867 131 Q CB -0.181 28.533 28.738 -0.040 0.000 0.911 131 Q HN 0.772 nan 8.270 nan 0.000 0.417 132 K N 0.130 120.494 120.400 -0.060 0.000 2.032 132 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 132 K C 1.465 178.010 176.600 -0.090 0.000 1.048 132 K CA 1.818 58.062 56.287 -0.072 0.000 0.927 132 K CB 0.001 32.460 32.500 -0.068 0.000 0.712 132 K HN 0.114 nan 8.250 nan 0.000 0.441 133 D N 0.897 121.245 120.400 -0.086 0.000 2.097 133 D HA -0.172 4.465 4.640 -0.005 0.000 0.195 133 D C 1.941 178.197 176.300 -0.073 0.000 0.989 133 D CA 0.873 54.821 54.000 -0.088 0.000 0.827 133 D CB -0.327 40.424 40.800 -0.081 0.000 0.966 133 D HN 0.178 nan 8.370 nan 0.000 0.456 134 L N 0.977 122.161 121.223 -0.065 0.000 2.042 134 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 134 L C 2.144 178.983 176.870 -0.053 0.000 1.076 134 L CA 1.618 56.426 54.840 -0.055 0.000 0.749 134 L CB -0.646 41.383 42.059 -0.050 0.000 0.893 134 L HN -0.155 nan 8.230 nan 0.000 0.432 135 S N -0.488 115.176 115.700 -0.060 0.000 2.356 135 S HA -0.142 4.325 4.470 -0.005 0.000 0.223 135 S C 1.793 176.351 174.600 -0.069 0.000 1.032 135 S CA 1.226 59.391 58.200 -0.059 0.000 1.005 135 S CB -0.322 62.842 63.200 -0.059 0.000 0.867 135 S HN 0.502 nan 8.310 nan 0.000 0.449 136 E N 1.131 121.270 120.200 -0.103 0.000 2.110 136 E HA -0.058 4.289 4.350 -0.005 0.000 0.193 136 E C 2.080 178.666 176.600 -0.023 0.000 0.988 136 E CA 0.630 56.952 56.400 -0.130 0.000 0.804 136 E CB -0.376 29.103 29.700 -0.368 0.000 0.745 136 E HN 0.452 nan 8.360 nan 0.000 0.458 137 L N 0.644 121.854 121.223 -0.021 0.000 2.005 137 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 137 L C 2.694 179.488 176.870 -0.126 0.000 1.072 137 L CA 1.216 56.024 54.840 -0.054 0.000 0.744 137 L CB -0.396 41.669 42.059 0.011 0.000 0.895 137 L HN 0.101 nan 8.230 nan 0.000 0.433 138 Q N -0.163 119.598 119.800 -0.066 0.000 2.077 138 Q HA -0.262 4.075 4.340 -0.005 0.000 0.206 138 Q C 1.841 177.802 176.000 -0.065 0.000 0.989 138 Q CA 1.929 57.701 55.803 -0.051 0.000 0.853 138 Q CB -0.213 28.504 28.738 -0.035 0.000 0.907 138 Q HN 0.475 nan 8.270 nan 0.000 0.418 139 D N 0.135 120.495 120.400 -0.067 0.000 2.117 139 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 139 D C 1.746 177.993 176.300 -0.088 0.000 0.987 139 D CA 1.372 55.340 54.000 -0.054 0.000 0.829 139 D CB -0.247 40.533 40.800 -0.033 0.000 0.961 139 D HN 0.279 nan 8.370 nan 0.000 0.460 140 A N 0.783 123.492 122.820 -0.184 0.000 1.877 140 A HA -0.222 4.095 4.320 -0.005 0.000 0.216 140 A C 2.061 179.441 177.584 -0.339 0.000 1.186 140 A CA 1.878 53.690 52.037 -0.375 0.000 0.620 140 A CB -0.534 17.945 19.000 -0.869 0.000 0.822 140 A HN 0.172 nan 8.150 nan 0.000 0.443 141 K N -0.827 119.381 120.400 -0.320 0.000 2.009 141 K HA -0.162 4.155 4.320 -0.005 0.000 0.210 141 K C 1.773 178.410 176.600 0.061 0.000 1.049 141 K CA 1.653 57.971 56.287 0.052 0.000 0.929 141 K CB -0.331 32.218 32.500 0.081 0.000 0.714 141 K HN 0.273 nan 8.250 nan 0.000 0.440 142 L N 1.611 122.839 121.223 0.009 0.000 2.187 142 L HA -0.147 4.190 4.340 -0.005 0.000 0.213 142 L C 2.379 179.263 176.870 0.023 0.000 1.100 142 L CA 1.655 56.506 54.840 0.017 0.000 0.765 142 L CB -0.474 41.587 42.059 0.002 0.000 0.904 142 L HN 0.232 nan 8.230 nan 0.000 0.437 143 K N -0.764 119.646 120.400 0.017 0.000 2.137 143 K HA -0.047 4.270 4.320 -0.005 0.000 0.202 143 K C 2.135 178.765 176.600 0.051 0.000 1.052 143 K CA 0.912 57.215 56.287 0.027 0.000 0.961 143 K CB -0.002 32.508 32.500 0.017 0.000 0.741 143 K HN 0.217 nan 8.250 nan 0.000 0.452 144 A N 1.535 124.407 122.820 0.086 0.000 1.883 144 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 144 A C 1.858 179.486 177.584 0.074 0.000 1.186 144 A CA 1.867 53.972 52.037 0.113 0.000 0.624 144 A CB -0.564 18.563 19.000 0.212 0.000 0.822 144 A HN 0.475 nan 8.150 nan 0.000 0.444 145 E N -0.744 119.498 120.200 0.070 0.000 2.110 145 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 145 E C 1.608 178.229 176.600 0.034 0.000 0.988 145 E CA 0.768 57.197 56.400 0.048 0.000 0.804 145 E CB -0.316 29.411 29.700 0.046 0.000 0.745 145 E HN 0.566 nan 8.360 nan 0.000 0.458 146 G N 0.057 108.877 108.800 0.032 0.000 3.375 146 G HA2 0.073 4.030 3.960 -0.005 0.000 0.247 146 G HA3 0.073 4.030 3.960 -0.005 0.000 0.247 146 G C 0.777 175.691 174.900 0.024 0.000 1.343 146 G CA -0.036 45.078 45.100 0.024 0.000 1.368 146 G HN 0.078 nan 8.290 nan 0.000 0.549 147 L N -1.294 119.945 121.223 0.026 0.000 2.515 147 L HA 0.314 4.651 4.340 -0.005 0.000 0.202 147 L C 0.847 177.728 176.870 0.017 0.000 1.056 147 L CA 0.429 55.283 54.840 0.023 0.000 0.847 147 L CB 0.238 42.315 42.059 0.028 0.000 1.131 147 L HN 0.251 nan 8.230 nan 0.000 0.484 148 E N 0.000 120.210 120.200 0.016 0.000 2.725 148 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 148 E CA 0.000 56.407 56.400 0.011 0.000 0.976 148 E CB 0.000 29.705 29.700 0.009 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440