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 1a7h_1_A DATA FIRST_RESID 87 DATA SEQUENCE MYKIQIFEKG DFNGQMHETT EDCPSIMEQF HMREVHSCKV LEGAWIFYEL DATA SEQUENCE PNYRGRQYLL DKKEYRKPVD WGAASPAVQS FRRIVE 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 87 M HA 0.000 nan 4.480 nan 0.000 0.227 87 M C 0.000 176.288 176.300 -0.021 0.000 1.140 87 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 87 M CB 0.000 32.336 32.600 -0.440 0.000 1.302 88 Y N 0.109 120.464 120.300 0.092 0.000 2.740 88 Y HA 0.036 4.586 4.550 0.000 0.000 0.042 88 Y C -0.687 175.469 175.900 0.427 0.000 1.950 88 Y CA 0.870 59.099 58.100 0.214 0.000 1.238 88 Y CB -1.050 37.361 38.460 -0.081 0.000 1.901 88 Y HN 0.705 nan 8.280 nan 0.000 0.287 89 K N 3.460 124.244 120.400 0.641 0.000 2.550 89 K HA 0.851 5.171 4.320 0.000 0.000 0.252 89 K C -1.590 175.081 176.600 0.118 0.000 0.943 89 K CA -0.879 55.614 56.287 0.344 0.000 0.806 89 K CB 2.131 34.739 32.500 0.180 0.000 1.289 89 K HN 0.562 nan 8.250 nan 0.000 0.435 90 I N 2.209 122.669 120.570 -0.184 0.000 2.827 90 I HA 0.321 4.491 4.170 0.000 0.000 0.298 90 I C -1.859 174.023 176.117 -0.391 0.000 1.235 90 I CA -0.489 60.511 61.300 -0.500 0.000 1.021 90 I CB 2.405 39.610 38.000 -1.325 0.000 1.259 90 I HN 0.724 nan 8.210 nan 0.000 0.427 91 Q N 6.953 126.559 119.800 -0.325 0.000 2.330 91 Q HA 0.599 4.939 4.340 0.000 0.000 0.269 91 Q C -1.082 174.701 176.000 -0.361 0.000 1.022 91 Q CA -0.723 54.863 55.803 -0.361 0.000 0.796 91 Q CB 3.024 31.576 28.738 -0.311 0.000 1.271 91 Q HN 0.601 nan 8.270 nan 0.000 0.450 92 I N -1.430 118.857 120.570 -0.471 0.000 2.493 92 I HA 0.666 4.836 4.170 0.000 0.000 0.298 92 I C -1.099 174.803 176.117 -0.358 0.000 0.998 92 I CA -0.914 60.234 61.300 -0.254 0.000 1.137 92 I CB 1.164 39.013 38.000 -0.251 0.000 1.310 92 I HN 0.332 nan 8.210 nan 0.000 0.445 93 F N 2.184 122.198 119.950 0.107 0.000 2.561 93 F HA 0.406 4.933 4.527 0.000 0.000 0.321 93 F C 1.180 177.080 175.800 0.167 0.000 1.065 93 F CA -0.609 57.469 58.000 0.129 0.000 0.934 93 F CB 1.948 41.055 39.000 0.179 0.000 1.215 93 F HN 0.598 nan 8.300 nan 0.000 0.471 94 E N 0.824 121.213 120.200 0.316 0.000 2.152 94 E HA -0.013 4.337 4.350 0.000 0.000 0.192 94 E C -0.203 176.499 176.600 0.170 0.000 0.983 94 E CA 1.265 57.808 56.400 0.239 0.000 0.818 94 E CB 0.339 30.130 29.700 0.151 0.000 0.758 94 E HN 0.476 nan 8.360 nan 0.000 0.467 95 K N -1.190 119.296 120.400 0.144 0.000 2.352 95 K HA 0.497 4.817 4.320 0.000 0.000 0.240 95 K C -0.069 176.568 176.600 0.061 0.000 1.017 95 K CA -0.571 55.703 56.287 -0.021 0.000 0.851 95 K CB 1.744 34.203 32.500 -0.068 0.000 1.261 95 K HN 0.075 nan 8.250 nan 0.000 0.451 96 G N -0.244 108.548 108.800 -0.014 0.000 2.684 96 G HA2 0.007 3.967 3.960 0.000 0.000 0.255 96 G HA3 0.007 3.967 3.960 0.000 0.000 0.255 96 G C -0.319 174.424 174.900 -0.262 0.000 1.219 96 G CA -0.097 44.956 45.100 -0.078 0.000 0.901 96 G HN 0.845 nan 8.290 nan 0.000 0.548 97 D N -0.599 119.518 120.400 -0.472 0.000 2.782 97 D HA -0.199 4.442 4.640 0.000 0.000 0.231 97 D C 0.172 176.002 176.300 -0.783 0.000 1.163 97 D CA 1.515 55.080 54.000 -0.725 0.000 0.680 97 D CB -0.646 39.934 40.800 -0.366 0.000 1.062 97 D HN 0.504 nan 8.370 nan 0.000 0.425 98 F N -2.949 116.710 119.950 -0.486 0.000 2.988 98 F HA -0.293 4.234 4.527 0.000 0.000 0.287 98 F C 0.880 176.289 175.800 -0.651 0.000 0.781 98 F CA 0.263 57.591 58.000 -1.121 0.000 1.221 98 F CB -2.145 36.284 39.000 -0.952 0.000 1.392 98 F HN 0.077 nan 8.300 nan 0.000 0.425 99 N N 0.525 119.126 118.700 -0.164 0.000 2.502 99 N HA 0.715 5.455 4.740 0.000 0.000 0.280 99 N C 0.895 176.493 175.510 0.148 0.000 1.223 99 N CA 0.509 53.569 53.050 0.017 0.000 0.966 99 N CB 1.393 39.866 38.487 -0.023 0.000 1.203 99 N HN 0.501 nan 8.380 nan 0.000 0.565 100 G N -0.055 108.822 108.800 0.129 0.000 2.725 100 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 100 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 100 G C -0.718 174.274 174.900 0.153 0.000 1.357 100 G CA -0.651 44.523 45.100 0.125 0.000 0.866 100 G HN 0.489 nan 8.290 nan 0.000 0.548 101 Q N -0.087 119.762 119.800 0.082 0.000 2.286 101 Q HA 0.273 4.613 4.340 0.000 0.000 0.290 101 Q C 0.559 176.490 176.000 -0.115 0.000 1.049 101 Q CA 0.443 56.229 55.803 -0.029 0.000 0.923 101 Q CB 0.885 29.615 28.738 -0.014 0.000 1.183 101 Q HN 0.619 nan 8.270 nan 0.000 0.383 102 M N 3.600 123.010 119.600 -0.318 0.000 2.528 102 M HA 0.328 4.808 4.480 0.000 0.000 0.321 102 M C -1.421 174.458 176.300 -0.701 0.000 1.153 102 M CA -0.447 54.509 55.300 -0.572 0.000 0.951 102 M CB 1.494 33.778 32.600 -0.526 0.000 1.705 102 M HN 0.595 nan 8.290 nan 0.000 0.451 103 H N 1.893 120.690 119.070 -0.454 0.000 2.877 103 H HA 0.327 4.883 4.556 0.000 0.000 0.347 103 H C -1.481 173.599 175.328 -0.413 0.000 1.042 103 H CA -0.476 55.341 56.048 -0.385 0.000 1.276 103 H CB 1.868 31.266 29.762 -0.606 0.000 1.681 103 H HN 0.695 nan 8.280 nan 0.000 0.521 104 E N 1.969 122.109 120.200 -0.100 0.000 2.171 104 E HA 0.443 4.793 4.350 0.000 0.000 0.271 104 E C -0.938 175.682 176.600 0.035 0.000 0.916 104 E CA -0.498 55.847 56.400 -0.092 0.000 0.774 104 E CB 1.839 31.508 29.700 -0.051 0.000 1.128 104 E HN 0.515 nan 8.360 nan 0.000 0.403 105 T N 1.030 115.605 114.554 0.035 0.000 2.868 105 T HA 0.318 4.668 4.350 0.000 0.000 0.306 105 T C 0.052 174.915 174.700 0.272 0.000 1.224 105 T CA -0.210 62.021 62.100 0.217 0.000 1.012 105 T CB 1.518 70.638 68.868 0.419 0.000 1.221 105 T HN 0.535 nan 8.240 nan 0.000 0.499 106 T N -0.614 114.164 114.554 0.375 0.000 3.058 106 T HA 0.371 4.721 4.350 0.000 0.000 0.278 106 T C 0.266 175.253 174.700 0.477 0.000 0.974 106 T CA -0.356 62.020 62.100 0.461 0.000 0.893 106 T CB -0.068 68.975 68.868 0.290 0.000 1.138 106 T HN 0.743 nan 8.240 nan 0.000 0.529 107 E N 0.613 121.109 120.200 0.494 0.000 2.378 107 E HA 0.512 4.862 4.350 0.000 0.000 0.265 107 E C -1.549 175.344 176.600 0.488 0.000 0.932 107 E CA -1.012 55.585 56.400 0.329 0.000 0.795 107 E CB 0.990 30.808 29.700 0.196 0.000 1.296 107 E HN -0.086 nan 8.360 nan 0.000 0.438 108 D N 0.199 120.754 120.400 0.259 0.000 2.368 108 D HA 0.140 4.780 4.640 0.000 0.000 0.240 108 D C -0.805 175.585 176.300 0.151 0.000 1.169 108 D CA -0.045 54.126 54.000 0.286 0.000 0.906 108 D CB 1.127 41.989 40.800 0.103 0.000 1.187 108 D HN 0.428 nan 8.370 nan 0.000 0.435 109 C N 3.459 122.707 119.300 -0.088 0.000 2.407 109 C HA 0.342 4.802 4.460 0.000 0.000 0.328 109 C C -1.757 173.021 174.990 -0.352 0.000 1.137 109 C CA -1.736 57.051 59.018 -0.386 0.000 1.390 109 C CB 0.998 28.183 27.740 -0.924 0.000 1.989 109 C HN 0.447 nan 8.230 nan 0.000 0.432 110 P HA 0.030 nan 4.420 nan 0.000 0.229 110 P C 0.147 177.141 177.300 -0.510 0.000 1.160 110 P CA 1.007 63.748 63.100 -0.598 0.000 0.777 110 P CB 0.393 31.858 31.700 -0.391 0.000 0.814 111 S N -0.872 114.595 115.700 -0.388 0.000 2.545 111 S HA 0.294 4.764 4.470 0.000 0.000 0.259 111 S C 0.623 175.059 174.600 -0.275 0.000 1.092 111 S CA -0.656 57.362 58.200 -0.302 0.000 1.054 111 S CB -0.147 62.899 63.200 -0.257 0.000 1.146 111 S HN -0.172 nan 8.310 nan 0.000 0.447 112 I N 3.635 124.092 120.570 -0.189 0.000 2.394 112 I HA -0.128 4.042 4.170 0.000 0.000 0.251 112 I C 2.469 178.538 176.117 -0.080 0.000 1.136 112 I CA 1.047 62.320 61.300 -0.045 0.000 1.425 112 I CB -0.212 37.821 38.000 0.055 0.000 1.079 112 I HN 0.647 nan 8.210 nan 0.000 0.425 113 M N 0.863 120.399 119.600 -0.107 0.000 2.132 113 M HA -0.161 4.319 4.480 0.000 0.000 0.263 113 M C 2.150 178.306 176.300 -0.240 0.000 1.065 113 M CA 1.827 57.066 55.300 -0.101 0.000 1.122 113 M CB -0.380 32.187 32.600 -0.054 0.000 1.365 113 M HN 0.048 nan 8.290 nan 0.000 0.411 114 E N -0.500 119.537 120.200 -0.271 0.000 2.072 114 E HA -0.234 4.116 4.350 0.000 0.000 0.191 114 E C 2.033 178.300 176.600 -0.556 0.000 0.985 114 E CA 1.474 57.673 56.400 -0.335 0.000 0.801 114 E CB -0.386 29.163 29.700 -0.252 0.000 0.750 114 E HN 0.628 nan 8.360 nan 0.000 0.452 115 Q N -0.247 119.201 119.800 -0.587 0.000 2.033 115 Q HA -0.045 4.295 4.340 0.000 0.000 0.196 115 Q C 1.450 176.871 176.000 -0.965 0.000 0.970 115 Q CA 1.338 56.655 55.803 -0.809 0.000 0.828 115 Q CB -0.067 28.083 28.738 -0.980 0.000 0.895 115 Q HN 0.168 nan 8.270 nan 0.000 0.440 116 F N -1.029 118.658 119.950 -0.438 0.000 2.721 116 F HA 0.277 4.804 4.527 0.000 0.000 0.301 116 F C -0.288 175.399 175.800 -0.189 0.000 1.096 116 F CA 0.123 57.851 58.000 -0.454 0.000 1.308 116 F CB -0.005 38.656 39.000 -0.566 0.000 1.086 116 F HN 0.162 nan 8.300 nan 0.000 0.587 117 H N -0.567 118.511 119.070 0.014 0.000 2.819 117 H HA -0.162 4.394 4.556 0.000 0.000 0.315 117 H C -0.292 175.092 175.328 0.094 0.000 1.242 117 H CA 0.424 56.497 56.048 0.040 0.000 1.157 117 H CB -1.916 27.872 29.762 0.044 0.000 1.451 117 H HN 0.238 nan 8.280 nan 0.000 0.430 118 M N -0.415 119.284 119.600 0.165 0.000 2.395 118 M HA 0.339 4.819 4.480 0.000 0.000 0.307 118 M C 1.019 177.389 176.300 0.117 0.000 1.091 118 M CA -0.537 54.863 55.300 0.168 0.000 0.919 118 M CB 2.034 34.747 32.600 0.189 0.000 1.662 118 M HN 0.186 nan 8.290 nan 0.000 0.440 119 R N 0.611 121.181 120.500 0.116 0.000 2.173 119 R HA 0.142 4.482 4.340 0.000 0.000 0.208 119 R C -0.214 176.138 176.300 0.086 0.000 1.035 119 R CA 0.833 56.985 56.100 0.086 0.000 1.004 119 R CB 0.538 30.889 30.300 0.084 0.000 0.917 119 R HN 0.676 nan 8.270 nan 0.000 0.462 120 E N -0.329 119.945 120.200 0.124 0.000 2.416 120 E HA 0.371 4.721 4.350 0.000 0.000 0.273 120 E C -1.477 175.207 176.600 0.140 0.000 0.935 120 E CA -0.794 55.664 56.400 0.096 0.000 0.784 120 E CB 3.163 32.908 29.700 0.075 0.000 1.301 120 E HN -0.237 nan 8.360 nan 0.000 0.454 121 V N 2.179 122.150 119.914 0.094 0.000 2.376 121 V HA 0.157 4.277 4.120 0.000 0.000 0.287 121 V C 0.281 176.544 176.094 0.281 0.000 1.015 121 V CA -0.519 61.897 62.300 0.194 0.000 0.834 121 V CB 0.904 32.762 31.823 0.058 0.000 1.001 121 V HN 0.753 nan 8.190 nan 0.000 0.428 122 H N 2.467 121.723 119.070 0.310 0.000 2.544 122 H HA 0.200 4.756 4.556 0.000 0.000 0.269 122 H C 0.821 176.318 175.328 0.281 0.000 0.970 122 H CA 0.822 57.017 56.048 0.244 0.000 1.219 122 H CB 1.055 30.889 29.762 0.119 0.000 1.421 122 H HN 0.701 nan 8.280 nan 0.000 0.555 123 S N -0.112 115.920 115.700 0.553 0.000 2.578 123 S HA 0.461 4.931 4.470 0.000 0.000 0.272 123 S C -0.714 174.314 174.600 0.713 0.000 1.145 123 S CA -0.608 57.912 58.200 0.533 0.000 0.835 123 S CB 2.025 65.254 63.200 0.049 0.000 1.104 123 S HN 0.391 nan 8.310 nan 0.000 0.458 124 C N 0.017 119.759 119.300 0.737 0.000 3.312 124 C HA 0.872 5.332 4.460 0.000 0.000 0.332 124 C C -2.061 173.255 174.990 0.544 0.000 1.340 124 C CA -0.756 58.611 59.018 0.582 0.000 1.265 124 C CB 0.689 28.517 27.740 0.147 0.000 1.563 124 C HN 1.163 nan 8.230 nan 0.000 0.471 125 K N 1.611 122.183 120.400 0.287 0.000 2.507 125 K HA 0.614 4.934 4.320 0.000 0.000 0.252 125 K C -1.308 175.290 176.600 -0.004 0.000 0.943 125 K CA -0.491 55.878 56.287 0.137 0.000 0.808 125 K CB 2.355 34.854 32.500 -0.002 0.000 1.142 125 K HN 0.554 nan 8.250 nan 0.000 0.426 126 V N 5.941 125.878 119.914 0.038 0.000 2.284 126 V HA 0.080 4.200 4.120 0.000 0.000 0.260 126 V C 1.281 177.404 176.094 0.048 0.000 1.084 126 V CA -0.165 62.127 62.300 -0.013 0.000 0.894 126 V CB -0.048 31.823 31.823 0.080 0.000 1.119 126 V HN 0.779 nan 8.190 nan 0.000 0.484 127 L N 1.827 123.063 121.223 0.023 0.000 2.141 127 L HA 0.090 4.431 4.340 0.000 0.000 0.209 127 L C 0.863 177.773 176.870 0.067 0.000 1.094 127 L CA 1.210 56.069 54.840 0.032 0.000 0.763 127 L CB 0.025 42.094 42.059 0.016 0.000 0.908 127 L HN 0.544 nan 8.230 nan 0.000 0.437 128 E N -1.624 118.656 120.200 0.134 0.000 2.354 128 E HA 0.535 4.885 4.350 0.000 0.000 0.283 128 E C -0.340 176.387 176.600 0.213 0.000 0.938 128 E CA 0.391 56.860 56.400 0.116 0.000 0.777 128 E CB 1.804 31.551 29.700 0.079 0.000 1.222 128 E HN 0.179 nan 8.360 nan 0.000 0.423 129 G N 1.340 110.168 108.800 0.046 0.000 2.660 129 G HA2 0.386 4.346 3.960 0.000 0.000 0.247 129 G HA3 0.386 4.346 3.960 0.000 0.000 0.247 129 G C -0.878 174.135 174.900 0.189 0.000 1.328 129 G CA -0.266 44.806 45.100 -0.046 0.000 0.884 129 G HN 1.053 nan 8.290 nan 0.000 0.531 130 A N -1.122 121.796 122.820 0.164 0.000 2.414 130 A HA 0.871 5.192 4.320 0.000 0.000 0.306 130 A C -1.008 176.636 177.584 0.099 0.000 1.054 130 A CA -0.179 51.984 52.037 0.211 0.000 0.724 130 A CB 1.191 20.258 19.000 0.110 0.000 1.267 130 A HN 1.454 nan 8.150 nan 0.000 0.418 131 W N 0.302 121.618 121.300 0.027 0.000 2.992 131 W HA 0.732 5.392 4.660 0.000 0.000 0.342 131 W C -0.647 175.845 176.519 -0.045 0.000 1.176 131 W CA -0.535 56.816 57.345 0.010 0.000 1.118 131 W CB 1.363 30.802 29.460 -0.035 0.000 1.457 131 W HN 0.487 nan 8.180 nan 0.000 0.573 132 I N 2.379 123.125 120.570 0.293 0.000 2.418 132 I HA 0.297 4.467 4.170 0.000 0.000 0.287 132 I C -1.047 175.221 176.117 0.252 0.000 1.008 132 I CA -0.884 60.457 61.300 0.068 0.000 1.104 132 I CB 0.939 38.859 38.000 -0.133 0.000 1.264 132 I HN 0.003 nan 8.210 nan 0.000 0.438 133 F N 5.484 125.348 119.950 -0.142 0.000 2.399 133 F HA 0.516 5.043 4.527 0.000 0.000 0.334 133 F C -0.309 175.451 175.800 -0.067 0.000 1.097 133 F CA -0.964 57.028 58.000 -0.014 0.000 1.076 133 F CB 0.990 39.886 39.000 -0.173 0.000 1.162 133 F HN 0.219 nan 8.300 nan 0.000 0.495 134 Y N 0.912 121.383 120.300 0.285 0.000 2.462 134 Y HA 0.204 4.754 4.550 0.000 0.000 0.346 134 Y C 1.163 177.156 175.900 0.154 0.000 0.976 134 Y CA -0.841 57.373 58.100 0.191 0.000 1.044 134 Y CB 1.673 40.229 38.460 0.161 0.000 1.230 134 Y HN 0.671 nan 8.280 nan 0.000 0.455 135 E N 2.003 122.402 120.200 0.333 0.000 2.047 135 E HA -0.068 4.282 4.350 0.000 0.000 0.191 135 E C -0.474 176.211 176.600 0.140 0.000 0.987 135 E CA 1.020 57.571 56.400 0.251 0.000 0.799 135 E CB 0.242 30.079 29.700 0.228 0.000 0.752 135 E HN 0.582 nan 8.360 nan 0.000 0.449 136 L N 1.462 122.749 121.223 0.108 0.000 2.334 136 L HA 0.438 4.778 4.340 0.000 0.000 0.270 136 L C -2.147 174.680 176.870 -0.071 0.000 1.018 136 L CA -2.716 52.133 54.840 0.015 0.000 0.811 136 L CB 1.469 43.530 42.059 0.003 0.000 1.271 136 L HN 0.018 nan 8.230 nan 0.000 0.443 137 P HA -0.021 nan 4.420 nan 0.000 0.271 137 P C -0.650 176.436 177.300 -0.357 0.000 1.233 137 P CA 0.009 62.958 63.100 -0.252 0.000 0.789 137 P CB 0.286 31.864 31.700 -0.204 0.000 0.951 138 N N -0.773 117.567 118.700 -0.600 0.000 2.754 138 N HA -0.221 4.519 4.740 0.000 0.000 0.248 138 N C -0.595 174.501 175.510 -0.689 0.000 1.093 138 N CA 0.817 53.432 53.050 -0.725 0.000 0.699 138 N CB -2.301 35.974 38.487 -0.353 0.000 1.016 138 N HN 0.519 nan 8.380 nan 0.000 0.552 139 Y N -3.003 116.998 120.300 -0.499 0.000 3.078 139 Y HA -0.307 4.243 4.550 0.000 0.000 0.202 139 Y C 0.830 176.290 175.900 -0.734 0.000 1.322 139 Y CA 0.635 58.052 58.100 -1.139 0.000 1.118 139 Y CB -1.639 36.220 38.460 -1.001 0.000 1.343 139 Y HN 0.236 nan 8.280 nan 0.000 0.499 140 R N -0.196 120.152 120.500 -0.254 0.000 2.888 140 R HA 0.828 5.168 4.340 0.000 0.000 0.264 140 R C 0.899 177.266 176.300 0.111 0.000 1.045 140 R CA -0.494 55.592 56.100 -0.024 0.000 0.962 140 R CB 1.644 31.912 30.300 -0.053 0.000 1.210 140 R HN 0.696 nan 8.270 nan 0.000 0.479 141 G N 1.036 109.898 108.800 0.105 0.000 2.632 141 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 141 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 141 G C -0.918 174.049 174.900 0.111 0.000 1.341 141 G CA -0.549 44.612 45.100 0.103 0.000 0.880 141 G HN 0.509 nan 8.290 nan 0.000 0.566 142 R N 0.698 121.230 120.500 0.053 0.000 2.537 142 R HA 0.349 4.689 4.340 0.000 0.000 0.280 142 R C 0.525 176.633 176.300 -0.320 0.000 1.058 142 R CA 0.368 56.398 56.100 -0.117 0.000 1.057 142 R CB 0.315 30.552 30.300 -0.105 0.000 0.973 142 R HN 0.597 nan 8.270 nan 0.000 0.438 143 Q N 2.178 121.683 119.800 -0.493 0.000 2.266 143 Q HA 0.401 4.741 4.340 0.000 0.000 0.261 143 Q C -1.275 174.260 176.000 -0.775 0.000 0.985 143 Q CA -0.647 54.817 55.803 -0.564 0.000 0.873 143 Q CB 1.885 30.410 28.738 -0.355 0.000 1.306 143 Q HN 0.449 nan 8.270 nan 0.000 0.447 144 Y N 0.314 120.597 120.300 -0.029 0.000 2.492 144 Y HA 0.428 4.978 4.550 0.000 0.000 0.346 144 Y C -0.950 174.903 175.900 -0.078 0.000 0.997 144 Y CA -0.934 57.186 58.100 0.034 0.000 1.025 144 Y CB 1.303 39.876 38.460 0.188 0.000 1.263 144 Y HN 0.460 nan 8.280 nan 0.000 0.454 145 L N 3.992 125.275 121.223 0.100 0.000 2.264 145 L HA 0.428 4.768 4.340 0.000 0.000 0.289 145 L C -1.035 175.792 176.870 -0.071 0.000 1.044 145 L CA -0.219 54.626 54.840 0.008 0.000 0.807 145 L CB 0.625 42.714 42.059 0.050 0.000 1.192 145 L HN 0.514 nan 8.230 nan 0.000 0.425 146 L N 5.221 126.309 121.223 -0.225 0.000 2.371 146 L HA 0.307 4.647 4.340 0.000 0.000 0.262 146 L C -0.032 176.848 176.870 0.018 0.000 1.054 146 L CA -0.122 54.473 54.840 -0.407 0.000 0.924 146 L CB 0.676 42.144 42.059 -0.984 0.000 1.295 146 L HN 0.683 nan 8.230 nan 0.000 0.441 147 D N 0.071 120.595 120.400 0.206 0.000 2.479 147 D HA 0.015 4.655 4.640 0.000 0.000 0.221 147 D C 0.487 176.914 176.300 0.212 0.000 1.104 147 D CA 0.001 54.124 54.000 0.204 0.000 0.849 147 D CB 0.594 41.477 40.800 0.139 0.000 1.072 147 D HN 0.201 nan 8.370 nan 0.000 0.502 148 K N 1.030 121.596 120.400 0.277 0.000 2.180 148 K HA 0.217 4.537 4.320 0.000 0.000 0.251 148 K C 1.087 177.730 176.600 0.072 0.000 1.014 148 K CA -0.373 55.951 56.287 0.062 0.000 0.913 148 K CB 1.457 33.834 32.500 -0.204 0.000 1.008 148 K HN -0.153 nan 8.250 nan 0.000 0.490 149 K N 1.271 121.660 120.400 -0.018 0.000 2.026 149 K HA -0.141 4.179 4.320 0.000 0.000 0.208 149 K C 0.146 176.751 176.600 0.009 0.000 1.048 149 K CA 1.462 57.750 56.287 0.001 0.000 0.929 149 K CB 0.070 32.556 32.500 -0.024 0.000 0.713 149 K HN 0.508 nan 8.250 nan 0.000 0.439 150 E N -0.723 119.433 120.200 -0.073 0.000 2.314 150 E HA 0.294 4.645 4.350 0.000 0.000 0.272 150 E C -1.596 174.982 176.600 -0.037 0.000 0.884 150 E CA -0.626 55.819 56.400 0.075 0.000 0.753 150 E CB 1.814 31.602 29.700 0.146 0.000 1.213 150 E HN -0.011 nan 8.360 nan 0.000 0.432 151 Y N 1.262 121.783 120.300 0.369 0.000 2.402 151 Y HA 0.291 4.841 4.550 0.000 0.000 0.325 151 Y C 0.970 176.992 175.900 0.204 0.000 1.009 151 Y CA -0.622 57.663 58.100 0.308 0.000 1.278 151 Y CB 1.189 39.929 38.460 0.468 0.000 1.105 151 Y HN 0.390 nan 8.280 nan 0.000 0.476 152 R N 1.092 121.588 120.500 -0.006 0.000 2.090 152 R HA 0.083 4.423 4.340 0.000 0.000 0.228 152 R C 0.121 176.253 176.300 -0.279 0.000 1.110 152 R CA 0.893 56.722 56.100 -0.452 0.000 0.973 152 R CB 0.285 30.336 30.300 -0.415 0.000 0.869 152 R HN 0.329 nan 8.270 nan 0.000 0.440 153 K N -1.116 119.172 120.400 -0.187 0.000 2.480 153 K HA 0.255 4.575 4.320 0.000 0.000 0.258 153 K C -2.317 173.921 176.600 -0.602 0.000 0.990 153 K CA -2.113 54.009 56.287 -0.275 0.000 0.857 153 K CB 1.709 34.069 32.500 -0.233 0.000 1.384 153 K HN -0.359 nan 8.250 nan 0.000 0.446 154 P HA -0.148 nan 4.420 nan 0.000 0.219 154 P C 1.381 177.947 177.300 -1.223 0.000 1.146 154 P CA 0.876 62.973 63.100 -1.672 0.000 0.808 154 P CB 0.204 31.360 31.700 -0.907 0.000 0.779 155 V N -2.933 116.612 119.914 -0.615 0.000 2.759 155 V HA -0.170 3.950 4.120 0.000 0.000 0.256 155 V C 1.514 177.457 176.094 -0.252 0.000 1.080 155 V CA 1.926 64.009 62.300 -0.362 0.000 1.101 155 V CB -1.301 30.396 31.823 -0.210 0.000 0.698 155 V HN 0.039 nan 8.190 nan 0.000 0.477 156 D N 0.598 120.860 120.400 -0.231 0.000 2.312 156 D HA -0.082 4.558 4.640 0.000 0.000 0.211 156 D C 1.479 177.992 176.300 0.355 0.000 0.964 156 D CA 1.680 55.714 54.000 0.058 0.000 0.877 156 D CB -0.127 40.746 40.800 0.121 0.000 0.924 156 D HN 0.984 nan 8.370 nan 0.000 0.515 157 W N -0.252 121.133 121.300 0.142 0.000 3.102 157 W HA 0.513 5.173 4.660 0.000 0.000 0.401 157 W C 0.952 177.470 176.519 -0.001 0.000 1.070 157 W CA -0.371 56.978 57.345 0.006 0.000 1.921 157 W CB -0.335 28.895 29.460 -0.383 0.000 1.118 157 W HN -0.052 nan 8.180 nan 0.000 0.647 158 G N 0.645 109.469 108.800 0.041 0.000 2.147 158 G HA2 -0.003 3.957 3.960 0.000 0.000 0.244 158 G HA3 -0.003 3.957 3.960 0.000 0.000 0.244 158 G C 0.206 175.096 174.900 -0.016 0.000 1.005 158 G CA -0.125 45.018 45.100 0.073 0.000 0.713 158 G HN 0.956 nan 8.290 nan 0.000 0.515 159 A N -0.616 121.965 122.820 -0.399 0.000 2.324 159 A HA 0.936 5.256 4.320 0.000 0.000 0.330 159 A C 1.115 178.538 177.584 -0.269 0.000 1.165 159 A CA 0.564 52.336 52.037 -0.442 0.000 0.813 159 A CB 1.454 19.970 19.000 -0.806 0.000 1.197 159 A HN 1.661 nan 8.150 nan 0.000 0.484 160 A N 1.283 124.044 122.820 -0.098 0.000 2.208 160 A HA 0.443 4.763 4.320 0.000 0.000 0.209 160 A C 1.079 178.615 177.584 -0.079 0.000 1.161 160 A CA 1.175 53.171 52.037 -0.068 0.000 0.782 160 A CB -0.457 18.544 19.000 0.003 0.000 0.816 160 A HN 1.757 nan 8.150 nan 0.000 0.477 161 S N -2.061 113.582 115.700 -0.094 0.000 2.671 161 S HA 0.611 5.081 4.470 0.000 0.000 0.277 161 S C -2.973 171.557 174.600 -0.116 0.000 1.165 161 S CA -0.787 57.366 58.200 -0.079 0.000 0.822 161 S CB 1.623 64.819 63.200 -0.006 0.000 1.150 161 S HN -0.023 nan 8.310 nan 0.000 0.479 162 P HA 0.335 nan 4.420 nan 0.000 0.254 162 P C -0.046 177.242 177.300 -0.019 0.000 1.494 162 P CA 0.015 63.011 63.100 -0.172 0.000 0.961 162 P CB -0.264 31.023 31.700 -0.689 0.000 1.493 163 A N 0.622 123.468 122.820 0.043 0.000 2.410 163 A HA 0.427 4.747 4.320 0.000 0.000 0.292 163 A C -0.069 177.599 177.584 0.140 0.000 1.232 163 A CA 0.047 52.134 52.037 0.083 0.000 0.893 163 A CB -0.152 18.904 19.000 0.094 0.000 1.131 163 A HN 0.088 nan 8.150 nan 0.000 0.530 164 V N 3.671 123.630 119.914 0.075 0.000 2.612 164 V HA 0.329 4.450 4.120 0.000 0.000 0.301 164 V C -0.089 175.993 176.094 -0.021 0.000 1.059 164 V CA -0.445 61.862 62.300 0.011 0.000 0.886 164 V CB 1.786 33.471 31.823 -0.229 0.000 1.007 164 V HN 0.936 nan 8.190 nan 0.000 0.426 165 Q N 1.879 121.678 119.800 -0.002 0.000 2.164 165 Q HA 0.316 4.656 4.340 0.000 0.000 0.226 165 Q C 0.266 176.198 176.000 -0.113 0.000 0.813 165 Q CA 0.291 56.067 55.803 -0.045 0.000 0.978 165 Q CB 1.666 30.381 28.738 -0.039 0.000 1.149 165 Q HN 0.939 nan 8.270 nan 0.000 0.489 166 S N -0.355 115.308 115.700 -0.061 0.000 2.567 166 S HA 0.791 5.261 4.470 0.000 0.000 0.270 166 S C -0.892 173.852 174.600 0.240 0.000 1.152 166 S CA -0.865 57.259 58.200 -0.127 0.000 0.835 166 S CB 1.510 64.495 63.200 -0.359 0.000 1.115 166 S HN 0.145 nan 8.310 nan 0.000 0.459 167 F N -1.187 118.997 119.950 0.390 0.000 2.668 167 F HA 0.925 5.452 4.527 0.000 0.000 0.309 167 F C -0.901 175.286 175.800 0.645 0.000 1.117 167 F CA -1.013 57.329 58.000 0.571 0.000 0.951 167 F CB 1.288 40.513 39.000 0.375 0.000 1.323 167 F HN 1.093 nan 8.300 nan 0.000 0.451 168 R N 0.849 121.876 120.500 0.878 0.000 2.663 168 R HA 0.631 4.971 4.340 0.000 0.000 0.267 168 R C -1.754 174.613 176.300 0.111 0.000 1.038 168 R CA -1.217 55.124 56.100 0.403 0.000 0.886 168 R CB 1.636 31.880 30.300 -0.095 0.000 1.249 168 R HN 0.860 nan 8.270 nan 0.000 0.463 169 R N 1.514 121.727 120.500 -0.478 0.000 2.543 169 R HA 0.273 4.613 4.340 0.000 0.000 0.277 169 R C -0.086 175.898 176.300 -0.527 0.000 1.074 169 R CA -0.155 55.323 56.100 -1.036 0.000 1.076 169 R CB 0.510 29.759 30.300 -1.752 0.000 0.993 169 R HN 0.433 nan 8.270 nan 0.000 0.459 170 I N 3.380 123.762 120.570 -0.313 0.000 2.294 170 I HA 0.080 4.250 4.170 0.000 0.000 0.295 170 I C -0.346 175.750 176.117 -0.035 0.000 1.098 170 I CA -0.398 60.840 61.300 -0.104 0.000 1.277 170 I CB 0.840 38.836 38.000 -0.007 0.000 1.434 170 I HN 0.230 nan 8.210 nan 0.000 0.498 171 V N 7.514 127.378 119.914 -0.082 0.000 2.364 171 V HA 0.207 4.327 4.120 0.000 0.000 0.272 171 V C 0.431 176.524 176.094 -0.002 0.000 1.036 171 V CA -0.490 61.799 62.300 -0.019 0.000 0.880 171 V CB 0.983 32.751 31.823 -0.091 0.000 0.991 171 V HN 0.779 nan 8.190 nan 0.000 0.460 172 E N 0.000 120.214 120.200 0.023 0.000 2.725 172 E HA 0.000 4.350 4.350 0.000 0.000 0.291 172 E CA 0.000 56.405 56.400 0.008 0.000 0.976 172 E CB 0.000 29.706 29.700 0.010 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440