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 3ff7_1_D DATA FIRST_RESID 75 DATA SEQUENCE cPDRWMKYGN HcYYFSVEEK DWNSSLEFcL ARDSHLLVIT DNQEMSLLQV DATA SEQUENCE FLSEAFSWIG LRNNSGWRWE DGSPLNFSRI SSNSFVQTcG AINKNGLQAS DATA SEQUENCE ScEVPLHWVc KK 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 75 c HA 0.000 nan 4.570 nan 0.000 0.325 75 c C 0.000 174.031 174.090 -0.098 0.000 1.270 75 c CA 0.000 56.279 56.329 -0.082 0.000 1.963 75 c CB 0.000 42.545 42.510 0.059 0.000 2.134 76 P HA 0.176 nan 4.420 nan 0.000 0.269 76 P C -0.496 176.859 177.300 0.092 0.000 1.217 76 P CA 0.079 63.057 63.100 -0.203 0.000 0.783 76 P CB 0.461 31.851 31.700 -0.517 0.000 0.898 77 D N 2.052 122.539 120.400 0.144 0.000 2.525 77 D HA -0.047 4.618 4.640 0.042 0.000 0.235 77 D C 1.004 177.542 176.300 0.397 0.000 1.137 77 D CA 0.625 54.756 54.000 0.218 0.000 0.868 77 D CB 0.239 41.132 40.800 0.156 0.000 1.180 77 D HN 0.420 nan 8.370 nan 0.000 0.465 78 R N -0.272 120.421 120.500 0.322 0.000 3.785 78 R HA -0.200 4.165 4.340 0.042 0.000 0.476 78 R C -0.416 176.091 176.300 0.345 0.000 0.905 78 R CA 0.891 57.173 56.100 0.303 0.000 1.412 78 R CB -1.426 29.061 30.300 0.312 0.000 2.077 78 R HN 0.431 nan 8.270 nan 0.000 0.504 79 W N 1.506 122.927 121.300 0.202 0.000 2.375 79 W HA 0.496 5.187 4.660 0.052 0.000 0.336 79 W C 0.848 177.456 176.519 0.149 0.000 1.160 79 W CA -0.700 56.776 57.345 0.219 0.000 1.266 79 W CB 0.428 30.014 29.460 0.209 0.000 1.195 79 W HN -0.014 nan 8.180 nan 0.000 0.599 80 M N 3.897 123.729 119.600 0.387 0.000 2.238 80 M HA 0.275 4.780 4.480 0.042 0.000 0.350 80 M C -0.209 176.281 176.300 0.318 0.000 1.138 80 M CA -0.551 54.909 55.300 0.267 0.000 1.040 80 M CB 0.890 33.595 32.600 0.176 0.000 1.639 80 M HN 0.217 nan 8.290 nan 0.000 0.451 81 K N 4.472 125.013 120.400 0.234 0.000 2.183 81 K HA 0.234 4.579 4.320 0.042 0.000 0.274 81 K C -2.454 174.323 176.600 0.297 0.000 1.009 81 K CA -0.191 56.227 56.287 0.217 0.000 0.888 81 K CB 1.097 33.670 32.500 0.121 0.000 1.078 81 K HN 0.819 nan 8.250 nan 0.000 0.459 82 Y N 3.492 123.905 120.300 0.188 0.000 2.307 82 Y HA 0.325 4.902 4.550 0.044 0.000 0.323 82 Y C 0.150 176.165 175.900 0.192 0.000 1.100 82 Y CA 0.670 58.901 58.100 0.220 0.000 1.140 82 Y CB 0.978 39.650 38.460 0.355 0.000 1.159 82 Y HN 1.000 nan 8.280 nan 0.000 0.436 83 G N 4.795 113.347 108.800 -0.413 0.000 2.556 83 G HA2 -0.358 3.627 3.960 0.042 0.000 0.283 83 G HA3 -0.358 3.627 3.960 0.042 0.000 0.283 83 G C 0.158 174.924 174.900 -0.224 0.000 1.177 83 G CA 0.440 45.338 45.100 -0.337 0.000 0.978 83 G HN 0.790 nan 8.290 nan 0.000 0.554 84 N N 1.108 119.594 118.700 -0.357 0.000 2.376 84 N HA 0.327 5.092 4.740 0.042 0.000 0.249 84 N C -0.305 174.858 175.510 -0.578 0.000 1.140 84 N CA -0.047 52.758 53.050 -0.407 0.000 0.870 84 N CB 0.228 38.481 38.487 -0.390 0.000 1.124 84 N HN 0.564 nan 8.380 nan 0.000 0.505 85 H N -0.954 118.076 119.070 -0.066 0.000 2.679 85 H HA 0.470 5.051 4.556 0.042 0.000 0.367 85 H C -0.808 174.421 175.328 -0.165 0.000 1.162 85 H CA -0.713 55.240 56.048 -0.158 0.000 1.181 85 H CB 1.594 31.197 29.762 -0.265 0.000 1.693 85 H HN 0.041 nan 8.280 nan 0.000 0.538 86 c N 2.796 121.349 118.600 -0.078 0.000 2.340 86 c HA 0.404 4.999 4.570 0.042 0.000 0.323 86 c C -0.920 173.266 174.090 0.160 0.000 1.260 86 c CA -0.926 55.455 56.329 0.086 0.000 1.464 86 c CB -1.042 41.505 42.510 0.061 0.000 2.156 86 c HN 0.685 nan 8.230 nan 0.000 0.476 87 Y N 0.879 121.427 120.300 0.414 0.000 2.409 87 Y HA 0.493 5.068 4.550 0.042 0.000 0.339 87 Y C -0.254 175.593 175.900 -0.089 0.000 1.033 87 Y CA -0.682 57.496 58.100 0.130 0.000 1.094 87 Y CB 1.145 39.499 38.460 -0.176 0.000 1.210 87 Y HN 0.692 nan 8.280 nan 0.000 0.456 88 Y N 3.327 123.292 120.300 -0.559 0.000 2.328 88 Y HA 0.523 5.097 4.550 0.040 0.000 0.333 88 Y C -1.717 173.723 175.900 -0.767 0.000 0.958 88 Y CA -1.343 56.145 58.100 -1.019 0.000 1.167 88 Y CB 0.530 37.925 38.460 -1.775 0.000 1.151 88 Y HN 0.503 nan 8.280 nan 0.000 0.470 89 F N 4.757 124.120 119.950 -0.979 0.000 2.361 89 F HA 0.299 4.847 4.527 0.034 0.000 0.364 89 F C 0.588 175.702 175.800 -1.144 0.000 1.117 89 F CA -0.755 56.781 58.000 -0.773 0.000 1.071 89 F CB 1.203 39.905 39.000 -0.497 0.000 1.188 89 F HN 0.523 nan 8.300 nan 0.000 0.464 90 S N 1.891 116.981 115.700 -1.017 0.000 2.573 90 S HA 0.169 4.665 4.470 0.042 0.000 0.277 90 S C 0.696 174.996 174.600 -0.499 0.000 1.346 90 S CA -0.740 56.808 58.200 -1.086 0.000 1.034 90 S CB 1.262 63.198 63.200 -2.107 0.000 0.879 90 S HN 0.417 nan 8.310 nan 0.000 0.528 91 V N 1.867 121.587 119.914 -0.322 0.000 2.672 91 V HA 0.150 4.295 4.120 0.042 0.000 0.242 91 V C 1.306 177.425 176.094 0.041 0.000 1.059 91 V CA 1.120 63.366 62.300 -0.090 0.000 1.081 91 V CB -0.727 31.076 31.823 -0.034 0.000 0.752 91 V HN 0.869 nan 8.190 nan 0.000 0.472 92 E N -0.255 119.911 120.200 -0.056 0.000 2.518 92 E HA 0.487 4.862 4.350 0.042 0.000 0.248 92 E C -0.815 175.689 176.600 -0.161 0.000 1.028 92 E CA -0.666 55.706 56.400 -0.046 0.000 0.922 92 E CB 1.070 30.810 29.700 0.067 0.000 1.299 92 E HN 0.378 nan 8.360 nan 0.000 0.457 93 E N 0.426 120.595 120.200 -0.053 0.000 2.227 93 E HA 0.452 4.828 4.350 0.042 0.000 0.268 93 E C -0.964 175.780 176.600 0.240 0.000 0.907 93 E CA -0.557 55.869 56.400 0.044 0.000 0.786 93 E CB 2.106 31.721 29.700 -0.142 0.000 1.191 93 E HN 0.139 nan 8.360 nan 0.000 0.411 94 K N 1.220 121.804 120.400 0.307 0.000 2.512 94 K HA 0.183 4.528 4.320 0.042 0.000 0.263 94 K C -1.217 175.534 176.600 0.252 0.000 0.966 94 K CA -0.976 55.373 56.287 0.104 0.000 0.851 94 K CB 1.578 33.894 32.500 -0.307 0.000 1.395 94 K HN 0.581 nan 8.250 nan 0.000 0.440 95 D N -0.513 119.974 120.400 0.145 0.000 2.393 95 D HA -0.047 4.618 4.640 0.042 0.000 0.246 95 D C 0.855 177.068 176.300 -0.145 0.000 1.275 95 D CA -0.301 53.831 54.000 0.220 0.000 0.979 95 D CB 0.333 41.206 40.800 0.123 0.000 1.101 95 D HN 0.604 nan 8.370 nan 0.000 0.505 96 W N 0.339 121.189 121.300 -0.750 0.000 2.355 96 W HA -0.160 4.519 4.660 0.032 0.000 0.309 96 W C 1.759 177.951 176.519 -0.545 0.000 1.206 96 W CA 1.694 58.336 57.345 -1.172 0.000 1.284 96 W CB -0.177 28.468 29.460 -1.358 0.000 1.145 96 W HN 0.286 nan 8.180 nan 0.000 0.502 97 N N -0.213 118.470 118.700 -0.028 0.000 2.166 97 N HA -0.150 4.615 4.740 0.042 0.000 0.186 97 N C 1.750 177.109 175.510 -0.252 0.000 1.019 97 N CA 1.860 54.872 53.050 -0.063 0.000 0.856 97 N CB -0.916 37.607 38.487 0.060 0.000 0.993 97 N HN 0.103 nan 8.380 nan 0.000 0.426 98 S N 0.571 116.129 115.700 -0.237 0.000 2.383 98 S HA -0.008 4.487 4.470 0.042 0.000 0.227 98 S C 2.177 176.512 174.600 -0.442 0.000 1.026 98 S CA 0.664 58.710 58.200 -0.257 0.000 0.981 98 S CB -0.079 63.008 63.200 -0.188 0.000 0.818 98 S HN 0.293 nan 8.310 nan 0.000 0.472 99 S N 1.617 116.939 115.700 -0.629 0.000 2.368 99 S HA -0.022 4.473 4.470 0.042 0.000 0.225 99 S C 1.808 176.013 174.600 -0.659 0.000 1.030 99 S CA 0.838 58.477 58.200 -0.936 0.000 0.999 99 S CB -0.389 62.374 63.200 -0.728 0.000 0.844 99 S HN 0.358 nan 8.310 nan 0.000 0.459 100 L N 2.019 122.839 121.223 -0.672 0.000 2.017 100 L HA -0.113 4.253 4.340 0.042 0.000 0.208 100 L C 2.155 178.871 176.870 -0.257 0.000 1.073 100 L CA 1.794 56.320 54.840 -0.524 0.000 0.745 100 L CB -0.551 41.071 42.059 -0.729 0.000 0.894 100 L HN 0.264 nan 8.230 nan 0.000 0.432 101 E N -1.074 118.989 120.200 -0.229 0.000 2.085 101 E HA -0.283 4.092 4.350 0.042 0.000 0.194 101 E C 2.070 178.621 176.600 -0.082 0.000 0.994 101 E CA 1.610 57.934 56.400 -0.127 0.000 0.801 101 E CB -0.429 29.206 29.700 -0.107 0.000 0.743 101 E HN 0.543 nan 8.360 nan 0.000 0.453 102 F N 1.475 121.259 119.950 -0.277 0.000 2.069 102 F HA -0.270 4.291 4.527 0.056 0.000 0.298 102 F C 2.242 177.972 175.800 -0.116 0.000 1.113 102 F CA 1.403 59.271 58.000 -0.219 0.000 1.214 102 F CB -0.521 38.257 39.000 -0.370 0.000 0.978 102 F HN 0.020 nan 8.300 nan 0.000 0.474 103 c N 0.738 119.484 118.600 0.243 0.000 2.425 103 c HA -0.148 4.447 4.570 0.042 0.000 0.277 103 c C 2.850 176.926 174.090 -0.024 0.000 1.280 103 c CA 1.009 57.458 56.329 0.201 0.000 1.744 103 c CB -1.523 41.121 42.510 0.224 0.000 1.989 103 c HN 0.542 nan 8.230 nan 0.000 0.491 104 L N 0.922 122.093 121.223 -0.087 0.000 2.141 104 L HA -0.102 4.263 4.340 0.042 0.000 0.209 104 L C 2.775 179.554 176.870 -0.151 0.000 1.094 104 L CA 1.374 56.127 54.840 -0.145 0.000 0.763 104 L CB -0.587 41.410 42.059 -0.104 0.000 0.908 104 L HN 0.321 nan 8.230 nan 0.000 0.437 105 A N -0.301 122.416 122.820 -0.172 0.000 2.119 105 A HA -0.076 4.269 4.320 0.042 0.000 0.217 105 A C 1.906 179.356 177.584 -0.224 0.000 1.153 105 A CA 0.845 52.766 52.037 -0.193 0.000 0.692 105 A CB -0.241 18.625 19.000 -0.223 0.000 0.799 105 A HN 0.327 nan 8.150 nan 0.000 0.458 106 R N -0.450 119.906 120.500 -0.241 0.000 2.694 106 R HA 0.120 4.485 4.340 0.042 0.000 0.334 106 R C -0.456 175.760 176.300 -0.140 0.000 1.143 106 R CA 0.194 56.179 56.100 -0.192 0.000 1.073 106 R CB -0.095 30.097 30.300 -0.180 0.000 1.366 106 R HN 0.371 nan 8.270 nan 0.000 0.577 107 D N 0.982 121.289 120.400 -0.155 0.000 2.701 107 D HA -0.174 4.491 4.640 0.042 0.000 0.235 107 D C -0.567 175.636 176.300 -0.162 0.000 1.155 107 D CA 1.314 55.217 54.000 -0.162 0.000 0.649 107 D CB -0.688 40.018 40.800 -0.157 0.000 1.050 107 D HN 0.465 nan 8.370 nan 0.000 0.425 108 S N -1.490 114.118 115.700 -0.154 0.000 2.903 108 S HA 0.737 5.233 4.470 0.042 0.000 0.314 108 S C -0.680 173.754 174.600 -0.277 0.000 1.177 108 S CA -1.022 57.125 58.200 -0.088 0.000 0.859 108 S CB 2.119 65.451 63.200 0.220 0.000 1.265 108 S HN 0.168 nan 8.310 nan 0.000 0.584 109 H N -0.150 119.011 119.070 0.152 0.000 2.771 109 H HA 0.406 4.987 4.556 0.041 0.000 0.361 109 H C -0.959 174.466 175.328 0.162 0.000 1.108 109 H CA -0.644 55.479 56.048 0.125 0.000 1.201 109 H CB 1.630 31.455 29.762 0.106 0.000 1.681 109 H HN 0.574 nan 8.280 nan 0.000 0.534 110 L N 3.648 125.018 121.223 0.246 0.000 2.601 110 L HA -0.057 4.309 4.340 0.042 0.000 0.277 110 L C 0.578 177.617 176.870 0.282 0.000 1.219 110 L CA 0.125 55.087 54.840 0.203 0.000 0.915 110 L CB 0.137 42.195 42.059 -0.002 0.000 1.160 110 L HN 0.499 nan 8.230 nan 0.000 0.494 111 L N 5.742 127.143 121.223 0.296 0.000 2.822 111 L HA -0.123 4.242 4.340 0.042 0.000 0.288 111 L C -0.477 176.573 176.870 0.301 0.000 1.182 111 L CA 0.268 55.276 54.840 0.281 0.000 0.936 111 L CB 0.293 42.512 42.059 0.267 0.000 1.269 111 L HN 0.369 nan 8.230 nan 0.000 0.476 112 V N 7.696 127.682 119.914 0.120 0.000 2.328 112 V HA 0.284 4.429 4.120 0.042 0.000 0.278 112 V C 0.537 176.344 176.094 -0.479 0.000 1.021 112 V CA -0.496 61.702 62.300 -0.171 0.000 0.838 112 V CB 1.507 33.247 31.823 -0.139 0.000 0.999 112 V HN 0.485 nan 8.190 nan 0.000 0.447 113 I N 4.997 125.062 120.570 -0.842 0.000 2.452 113 I HA 0.093 4.288 4.170 0.042 0.000 0.287 113 I C 1.831 177.685 176.117 -0.439 0.000 1.079 113 I CA 0.123 61.207 61.300 -0.360 0.000 1.387 113 I CB 1.550 39.613 38.000 0.106 0.000 1.404 113 I HN 0.791 nan 8.210 nan 0.000 0.522 114 T N 1.246 115.624 114.554 -0.293 0.000 2.896 114 T HA -0.008 4.368 4.350 0.042 0.000 0.263 114 T C 0.209 174.678 174.700 -0.385 0.000 1.050 114 T CA 0.742 62.676 62.100 -0.277 0.000 1.140 114 T CB -0.161 68.596 68.868 -0.186 0.000 0.877 114 T HN 0.749 nan 8.240 nan 0.000 0.457 115 D N -1.330 118.700 120.400 -0.618 0.000 2.692 115 D HA 0.240 4.905 4.640 0.042 0.000 0.303 115 D C 0.359 176.040 176.300 -1.032 0.000 1.278 115 D CA -0.891 52.503 54.000 -1.010 0.000 0.852 115 D CB -0.056 40.479 40.800 -0.442 0.000 1.375 115 D HN -0.149 nan 8.370 nan 0.000 0.453 116 N N -0.925 117.287 118.700 -0.814 0.000 2.289 116 N HA -0.189 4.576 4.740 0.042 0.000 0.184 116 N C 1.241 176.672 175.510 -0.131 0.000 1.016 116 N CA 1.081 53.964 53.050 -0.278 0.000 0.872 116 N CB 0.176 38.631 38.487 -0.053 0.000 0.973 116 N HN 0.383 nan 8.380 nan 0.000 0.433 117 Q N 1.310 121.023 119.800 -0.145 0.000 2.050 117 Q HA -0.105 4.260 4.340 0.042 0.000 0.202 117 Q C 1.757 177.737 176.000 -0.033 0.000 0.980 117 Q CA 1.548 57.319 55.803 -0.054 0.000 0.840 117 Q CB -0.286 28.436 28.738 -0.027 0.000 0.898 117 Q HN 0.413 nan 8.270 nan 0.000 0.424 118 E N -0.826 119.338 120.200 -0.060 0.000 2.150 118 E HA -0.181 4.194 4.350 0.042 0.000 0.193 118 E C 1.910 178.501 176.600 -0.015 0.000 0.985 118 E CA 0.948 57.336 56.400 -0.020 0.000 0.814 118 E CB -0.119 29.566 29.700 -0.025 0.000 0.752 118 E HN 0.461 nan 8.360 nan 0.000 0.466 119 M N -0.024 119.582 119.600 0.010 0.000 2.132 119 M HA -0.131 4.374 4.480 0.042 0.000 0.263 119 M C 2.074 178.400 176.300 0.044 0.000 1.065 119 M CA 1.446 56.806 55.300 0.100 0.000 1.122 119 M CB 0.117 32.866 32.600 0.248 0.000 1.365 119 M HN 0.010 nan 8.290 nan 0.000 0.411 120 S N 1.158 116.865 115.700 0.012 0.000 2.368 120 S HA -0.105 4.390 4.470 0.042 0.000 0.224 120 S C 1.797 176.360 174.600 -0.060 0.000 1.029 120 S CA 1.130 59.318 58.200 -0.019 0.000 0.988 120 S CB -0.529 62.661 63.200 -0.018 0.000 0.838 120 S HN 0.546 nan 8.310 nan 0.000 0.462 121 L N 1.733 122.916 121.223 -0.067 0.000 2.012 121 L HA -0.070 4.295 4.340 0.042 0.000 0.210 121 L C 2.044 178.881 176.870 -0.055 0.000 1.073 121 L CA 1.797 56.563 54.840 -0.123 0.000 0.748 121 L CB -1.035 40.897 42.059 -0.213 0.000 0.891 121 L HN 0.297 nan 8.230 nan 0.000 0.431 122 L N 0.076 121.280 121.223 -0.032 0.000 2.042 122 L HA -0.252 4.114 4.340 0.042 0.000 0.210 122 L C 2.713 179.623 176.870 0.067 0.000 1.076 122 L CA 1.747 56.623 54.840 0.060 0.000 0.749 122 L CB -0.999 41.074 42.059 0.023 0.000 0.893 122 L HN 0.487 nan 8.230 nan 0.000 0.432 123 Q N -1.217 118.569 119.800 -0.023 0.000 2.291 123 Q HA -0.137 4.228 4.340 0.042 0.000 0.206 123 Q C 2.149 178.029 176.000 -0.200 0.000 0.976 123 Q CA 0.761 56.516 55.803 -0.080 0.000 0.875 123 Q CB -0.002 28.697 28.738 -0.065 0.000 0.927 123 Q HN 0.355 nan 8.270 nan 0.000 0.450 124 V N -0.096 119.621 119.914 -0.327 0.000 2.594 124 V HA -0.202 3.943 4.120 0.042 0.000 0.253 124 V C 1.170 176.787 176.094 -0.794 0.000 1.069 124 V CA 1.552 63.490 62.300 -0.604 0.000 1.082 124 V CB -0.349 30.944 31.823 -0.884 0.000 0.680 124 V HN 0.310 nan 8.190 nan 0.000 0.469 125 F N -1.309 118.476 119.950 -0.274 0.000 2.695 125 F HA 0.367 4.917 4.527 0.038 0.000 0.303 125 F C 0.471 175.998 175.800 -0.455 0.000 1.091 125 F CA -0.414 57.322 58.000 -0.440 0.000 1.300 125 F CB -0.046 38.526 39.000 -0.712 0.000 1.071 125 F HN 0.041 nan 8.300 nan 0.000 0.578 126 L N -0.585 120.523 121.223 -0.192 0.000 2.358 126 L HA 0.476 4.842 4.340 0.042 0.000 0.268 126 L C 0.719 177.462 176.870 -0.212 0.000 1.032 126 L CA -0.740 53.994 54.840 -0.177 0.000 0.805 126 L CB 1.428 43.423 42.059 -0.105 0.000 1.253 126 L HN 0.054 nan 8.230 nan 0.000 0.452 127 S N -0.493 115.070 115.700 -0.227 0.000 2.721 127 S HA 0.408 4.904 4.470 0.042 0.000 0.296 127 S C 0.671 175.115 174.600 -0.261 0.000 1.093 127 S CA -0.556 57.509 58.200 -0.225 0.000 0.959 127 S CB 0.550 63.617 63.200 -0.221 0.000 1.301 127 S HN 0.555 nan 8.310 nan 0.000 0.550 128 E N 0.416 120.470 120.200 -0.243 0.000 2.427 128 E HA 0.167 4.543 4.350 0.042 0.000 0.196 128 E C 0.704 177.063 176.600 -0.403 0.000 1.028 128 E CA 0.380 56.604 56.400 -0.294 0.000 0.864 128 E CB -0.070 29.519 29.700 -0.185 0.000 0.813 128 E HN 0.654 nan 8.360 nan 0.000 0.514 129 A N 0.896 123.536 122.820 -0.301 0.000 2.407 129 A HA 0.302 4.648 4.320 0.042 0.000 0.248 129 A C -0.415 176.972 177.584 -0.328 0.000 1.082 129 A CA -0.186 51.717 52.037 -0.224 0.000 0.785 129 A CB 0.034 18.958 19.000 -0.127 0.000 1.020 129 A HN 0.000 nan 8.150 nan 0.000 0.489 130 F N 1.024 120.935 119.950 -0.065 0.000 2.375 130 F HA 0.442 4.976 4.527 0.012 0.000 0.333 130 F C 0.978 176.727 175.800 -0.086 0.000 1.104 130 F CA 0.591 58.535 58.000 -0.094 0.000 1.149 130 F CB 1.704 40.603 39.000 -0.167 0.000 1.190 130 F HN 0.423 nan 8.300 nan 0.000 0.533 131 S N 1.479 117.262 115.700 0.139 0.000 2.500 131 S HA 0.347 4.842 4.470 0.042 0.000 0.301 131 S C -1.163 173.587 174.600 0.251 0.000 1.092 131 S CA -0.866 57.428 58.200 0.158 0.000 1.030 131 S CB 0.778 64.084 63.200 0.175 0.000 1.031 131 S HN 0.510 nan 8.310 nan 0.000 0.483 132 W N 3.780 125.278 121.300 0.330 0.000 2.158 132 W HA 0.475 5.177 4.660 0.071 0.000 0.339 132 W C 0.493 177.203 176.519 0.318 0.000 1.294 132 W CA -0.574 56.974 57.345 0.339 0.000 1.231 132 W CB 0.350 29.983 29.460 0.289 0.000 1.143 132 W HN 0.513 nan 8.180 nan 0.000 0.571 133 I N -0.601 120.382 120.570 0.689 0.000 3.174 133 I HA 0.703 4.899 4.170 0.042 0.000 0.313 133 I C 0.569 177.060 176.117 0.623 0.000 1.155 133 I CA -1.540 60.093 61.300 0.556 0.000 0.977 133 I CB 1.666 40.000 38.000 0.557 0.000 1.248 133 I HN 0.484 nan 8.210 nan 0.000 0.453 134 G N 2.646 111.806 108.800 0.600 0.000 3.284 134 G HA2 0.424 4.409 3.960 0.042 0.000 0.251 134 G HA3 0.424 4.409 3.960 0.042 0.000 0.251 134 G C -0.739 174.558 174.900 0.662 0.000 0.913 134 G CA 0.105 45.586 45.100 0.635 0.000 1.947 134 G HN 0.408 nan 8.290 nan 0.000 0.635 135 L N 0.307 121.831 121.223 0.502 0.000 2.385 135 L HA 0.757 5.123 4.340 0.042 0.000 0.273 135 L C -0.422 176.538 176.870 0.150 0.000 0.990 135 L CA -0.894 53.992 54.840 0.078 0.000 0.821 135 L CB 1.673 43.543 42.059 -0.315 0.000 1.279 135 L HN 0.232 nan 8.230 nan 0.000 0.412 136 R N 2.549 123.077 120.500 0.047 0.000 2.774 136 R HA 0.414 4.779 4.340 0.042 0.000 0.272 136 R C -1.342 174.756 176.300 -0.337 0.000 1.000 136 R CA -1.073 54.934 56.100 -0.154 0.000 0.906 136 R CB 1.773 31.824 30.300 -0.415 0.000 1.227 136 R HN 0.576 nan 8.270 nan 0.000 0.468 137 N N 1.730 119.934 118.700 -0.827 0.000 2.462 137 N HA 0.088 4.853 4.740 0.042 0.000 0.242 137 N C -1.332 173.826 175.510 -0.587 0.000 1.010 137 N CA 0.001 52.378 53.050 -1.122 0.000 0.939 137 N CB 0.540 37.970 38.487 -1.762 0.000 1.127 137 N HN 0.617 nan 8.380 nan 0.000 0.509 138 N N 2.353 120.811 118.700 -0.403 0.000 2.664 138 N HA 0.052 4.817 4.740 0.042 0.000 0.257 138 N C -0.975 174.411 175.510 -0.208 0.000 1.108 138 N CA -0.136 52.759 53.050 -0.259 0.000 0.822 138 N CB 0.223 38.598 38.487 -0.187 0.000 1.199 138 N HN 0.419 nan 8.380 nan 0.000 0.529 139 S N 2.123 117.699 115.700 -0.206 0.000 3.682 139 S HA -0.134 4.361 4.470 0.042 0.000 0.354 139 S C 0.034 174.541 174.600 -0.156 0.000 1.034 139 S CA 1.016 59.125 58.200 -0.151 0.000 1.084 139 S CB -1.638 61.502 63.200 -0.099 0.000 0.903 139 S HN 1.295 nan 8.310 nan 0.000 0.470 140 G N -0.599 108.052 108.800 -0.249 0.000 2.525 140 G HA2 -0.045 3.940 3.960 0.042 0.000 0.685 140 G HA3 -0.045 3.940 3.960 0.042 0.000 0.685 140 G C -0.725 174.009 174.900 -0.277 0.000 1.285 140 G CA -0.299 44.674 45.100 -0.212 0.000 0.849 140 G HN 0.602 nan 8.290 nan 0.000 0.653 141 W N 1.575 122.798 121.300 -0.129 0.000 2.303 141 W HA 0.615 5.298 4.660 0.039 0.000 0.318 141 W C 1.278 177.656 176.519 -0.235 0.000 1.362 141 W CA 0.137 57.359 57.345 -0.204 0.000 1.234 141 W CB 0.776 30.093 29.460 -0.238 0.000 1.248 141 W HN 0.781 nan 8.180 nan 0.000 0.546 142 R N 2.269 122.741 120.500 -0.046 0.000 2.680 142 R HA 0.533 4.898 4.340 0.042 0.000 0.269 142 R C -1.259 174.956 176.300 -0.142 0.000 1.026 142 R CA -1.103 54.941 56.100 -0.095 0.000 0.889 142 R CB 0.920 31.225 30.300 0.009 0.000 1.241 142 R HN 0.429 nan 8.270 nan 0.000 0.463 143 W N 1.286 122.673 121.300 0.146 0.000 2.129 143 W HA 0.224 4.908 4.660 0.039 0.000 0.349 143 W C 1.276 177.880 176.519 0.142 0.000 1.279 143 W CA -0.348 57.095 57.345 0.163 0.000 1.306 143 W CB 0.400 29.951 29.460 0.151 0.000 1.140 143 W HN 0.579 nan 8.180 nan 0.000 0.613 144 E N 1.023 121.482 120.200 0.431 0.000 2.401 144 E HA -0.171 4.205 4.350 0.042 0.000 0.199 144 E C 1.158 177.877 176.600 0.198 0.000 1.023 144 E CA 1.125 57.700 56.400 0.291 0.000 0.859 144 E CB -0.465 29.420 29.700 0.309 0.000 0.780 144 E HN 0.519 nan 8.360 nan 0.000 0.523 145 D N -1.270 119.257 120.400 0.211 0.000 2.339 145 D HA 0.083 4.748 4.640 0.042 0.000 0.217 145 D C 1.318 177.697 176.300 0.132 0.000 1.050 145 D CA 0.642 54.716 54.000 0.123 0.000 0.856 145 D CB 0.125 40.975 40.800 0.082 0.000 0.922 145 D HN 0.114 nan 8.370 nan 0.000 0.518 146 G N -0.385 108.513 108.800 0.163 0.000 2.217 146 G HA2 -0.279 3.706 3.960 0.042 0.000 0.246 146 G HA3 -0.279 3.706 3.960 0.042 0.000 0.246 146 G C 0.371 175.360 174.900 0.148 0.000 0.990 146 G CA 0.223 45.398 45.100 0.125 0.000 0.627 146 G HN 0.600 nan 8.290 nan 0.000 0.522 147 S N 2.945 118.777 115.700 0.220 0.000 2.528 147 S HA 0.570 5.066 4.470 0.042 0.000 0.277 147 S C -1.574 173.205 174.600 0.299 0.000 1.297 147 S CA -0.733 57.618 58.200 0.251 0.000 1.052 147 S CB 1.145 64.513 63.200 0.280 0.000 0.917 147 S HN 0.330 nan 8.310 nan 0.000 0.492 148 P HA 0.065 nan 4.420 nan 0.000 0.272 148 P C -0.264 177.161 177.300 0.207 0.000 1.230 148 P CA -0.540 62.649 63.100 0.148 0.000 0.788 148 P CB 0.405 32.169 31.700 0.107 0.000 0.949 149 L N 3.548 124.810 121.223 0.065 0.000 2.477 149 L HA 0.037 4.402 4.340 0.042 0.000 0.272 149 L C 1.174 178.093 176.870 0.082 0.000 1.157 149 L CA 0.322 55.178 54.840 0.026 0.000 0.889 149 L CB -0.098 41.835 42.059 -0.210 0.000 1.158 149 L HN 0.547 nan 8.230 nan 0.000 0.473 150 N N 5.093 123.907 118.700 0.189 0.000 2.238 150 N HA 0.066 4.831 4.740 0.042 0.000 0.235 150 N C -0.764 174.924 175.510 0.298 0.000 1.209 150 N CA -0.305 52.877 53.050 0.220 0.000 0.879 150 N CB 0.344 38.988 38.487 0.261 0.000 1.136 150 N HN 0.390 nan 8.380 nan 0.000 0.517 151 F N -2.402 117.640 119.950 0.152 0.000 2.662 151 F HA 0.762 5.313 4.527 0.041 0.000 0.312 151 F C 0.586 176.445 175.800 0.099 0.000 1.113 151 F CA -0.802 57.266 58.000 0.113 0.000 0.951 151 F CB 0.981 40.049 39.000 0.113 0.000 1.344 151 F HN -0.024 nan 8.300 nan 0.000 0.462 152 S N 0.842 116.653 115.700 0.185 0.000 3.368 152 S HA -0.186 4.310 4.470 0.042 0.000 0.632 152 S C -0.580 173.998 174.600 -0.036 0.000 2.690 152 S CA 1.004 59.247 58.200 0.072 0.000 3.124 152 S CB -0.531 62.711 63.200 0.070 0.000 0.317 152 S HN 1.316 nan 8.310 nan 0.000 1.617 153 R N -0.156 120.299 120.500 -0.075 0.000 2.643 153 R HA 0.786 5.151 4.340 0.042 0.000 0.269 153 R C -1.418 174.780 176.300 -0.169 0.000 1.037 153 R CA -0.110 55.928 56.100 -0.103 0.000 0.894 153 R CB 1.149 31.421 30.300 -0.047 0.000 1.238 153 R HN 0.722 nan 8.270 nan 0.000 0.459 154 I N 2.488 122.909 120.570 -0.250 0.000 2.509 154 I HA 0.553 4.748 4.170 0.042 0.000 0.293 154 I C -0.762 175.219 176.117 -0.226 0.000 1.020 154 I CA -0.323 60.768 61.300 -0.349 0.000 1.088 154 I CB 1.843 39.382 38.000 -0.769 0.000 1.267 154 I HN 0.863 nan 8.210 nan 0.000 0.430 155 S N 4.701 120.302 115.700 -0.166 0.000 2.681 155 S HA 0.774 5.269 4.470 0.042 0.000 0.299 155 S C -0.503 174.046 174.600 -0.085 0.000 1.113 155 S CA -0.599 57.550 58.200 -0.086 0.000 1.013 155 S CB 1.836 65.008 63.200 -0.046 0.000 1.076 155 S HN 0.665 nan 8.310 nan 0.000 0.534 156 S N -0.233 115.454 115.700 -0.023 0.000 2.541 156 S HA 0.468 4.963 4.470 0.042 0.000 0.271 156 S C -0.154 174.448 174.600 0.003 0.000 1.133 156 S CA -0.831 57.372 58.200 0.005 0.000 0.876 156 S CB 1.241 64.503 63.200 0.104 0.000 1.105 156 S HN 0.748 nan 8.310 nan 0.000 0.470 157 N N 1.272 119.963 118.700 -0.014 0.000 2.439 157 N HA 0.187 4.952 4.740 0.042 0.000 0.176 157 N C -0.307 175.212 175.510 0.015 0.000 1.029 157 N CA 0.341 53.386 53.050 -0.008 0.000 0.886 157 N CB 0.325 38.791 38.487 -0.034 0.000 1.057 157 N HN 0.477 nan 8.380 nan 0.000 0.437 158 S N 0.188 115.893 115.700 0.008 0.000 2.546 158 S HA 0.252 4.747 4.470 0.042 0.000 0.274 158 S C 0.490 175.095 174.600 0.008 0.000 1.121 158 S CA -0.801 57.402 58.200 0.005 0.000 0.887 158 S CB 1.456 64.601 63.200 -0.091 0.000 1.094 158 S HN 0.288 nan 8.310 nan 0.000 0.474 159 F N 1.472 121.422 119.950 -0.000 0.000 2.333 159 F HA -0.055 4.501 4.527 0.048 0.000 0.300 159 F C 1.653 177.435 175.800 -0.030 0.000 1.083 159 F CA 1.116 59.108 58.000 -0.014 0.000 1.395 159 F CB -0.784 38.201 39.000 -0.025 0.000 1.056 159 F HN 0.357 nan 8.300 nan 0.000 0.529 160 V N -1.277 118.167 119.914 -0.782 0.000 3.380 160 V HA 0.012 4.157 4.120 0.042 0.000 0.268 160 V C 0.755 176.709 176.094 -0.233 0.000 1.168 160 V CA 0.335 62.299 62.300 -0.561 0.000 1.156 160 V CB -1.410 30.048 31.823 -0.608 0.000 0.785 160 V HN 0.468 nan 8.190 nan 0.000 0.487 161 Q N 2.056 121.779 119.800 -0.128 0.000 2.452 161 Q HA 0.261 4.627 4.340 0.042 0.000 0.230 161 Q C 0.988 177.014 176.000 0.043 0.000 1.180 161 Q CA 0.572 56.372 55.803 -0.006 0.000 0.914 161 Q CB 0.670 29.429 28.738 0.035 0.000 1.408 161 Q HN 0.763 nan 8.270 nan 0.000 0.520 162 T N -2.893 111.632 114.554 -0.048 0.000 3.092 162 T HA 0.225 4.600 4.350 0.042 0.000 0.258 162 T C 0.467 175.051 174.700 -0.194 0.000 1.031 162 T CA -0.349 61.630 62.100 -0.201 0.000 0.925 162 T CB 0.158 68.855 68.868 -0.285 0.000 1.036 162 T HN 0.366 nan 8.240 nan 0.000 0.544 163 c N 1.363 119.976 118.600 0.023 0.000 2.435 163 c HA 0.880 5.475 4.570 0.042 0.000 0.333 163 c C 1.091 175.462 174.090 0.469 0.000 1.202 163 c CA -0.845 55.473 56.329 -0.020 0.000 1.830 163 c CB 1.016 43.267 42.510 -0.433 0.000 2.326 163 c HN 0.686 nan 8.230 nan 0.000 0.507 164 G N 0.893 109.969 108.800 0.460 0.000 2.371 164 G HA2 0.719 4.704 3.960 0.042 0.000 0.326 164 G HA3 0.719 4.704 3.960 0.042 0.000 0.326 164 G C -0.746 174.447 174.900 0.490 0.000 1.127 164 G CA 0.009 45.293 45.100 0.307 0.000 0.885 164 G HN 1.198 nan 8.290 nan 0.000 0.477 165 A N 1.247 124.211 122.820 0.241 0.000 2.530 165 A HA 0.876 5.222 4.320 0.042 0.000 0.288 165 A C -1.204 176.539 177.584 0.265 0.000 1.172 165 A CA -0.757 51.433 52.037 0.256 0.000 0.733 165 A CB 1.707 20.702 19.000 -0.009 0.000 1.320 165 A HN 1.119 nan 8.150 nan 0.000 0.419 166 I N 0.430 121.206 120.570 0.342 0.000 2.827 166 I HA 0.474 4.670 4.170 0.042 0.000 0.298 166 I C -1.512 174.672 176.117 0.112 0.000 1.235 166 I CA -0.662 60.804 61.300 0.277 0.000 1.021 166 I CB 2.214 40.336 38.000 0.203 0.000 1.259 166 I HN 1.034 nan 8.210 nan 0.000 0.427 167 N N 4.960 123.592 118.700 -0.114 0.000 3.283 167 N HA 0.323 5.088 4.740 0.042 0.000 0.338 167 N C -0.164 175.217 175.510 -0.215 0.000 1.517 167 N CA -0.626 52.188 53.050 -0.395 0.000 0.733 167 N CB 0.566 38.412 38.487 -1.068 0.000 1.797 167 N HN 0.626 nan 8.380 nan 0.000 0.637 168 K N -1.104 119.152 120.400 -0.239 0.000 2.362 168 K HA 0.081 4.426 4.320 0.042 0.000 0.200 168 K C 0.084 176.612 176.600 -0.120 0.000 1.046 168 K CA 1.052 57.241 56.287 -0.162 0.000 0.952 168 K CB -0.219 32.174 32.500 -0.177 0.000 0.753 168 K HN 0.315 nan 8.250 nan 0.000 0.466 169 N N 0.501 119.128 118.700 -0.122 0.000 2.282 169 N HA 0.130 4.896 4.740 0.042 0.000 0.185 169 N C 0.428 175.930 175.510 -0.013 0.000 1.099 169 N CA 0.848 53.861 53.050 -0.062 0.000 0.878 169 N CB 1.487 39.940 38.487 -0.057 0.000 0.993 169 N HN 0.436 nan 8.380 nan 0.000 0.481 170 G N -0.119 108.685 108.800 0.006 0.000 2.356 170 G HA2 0.186 4.171 3.960 0.042 0.000 0.288 170 G HA3 0.186 4.171 3.960 0.042 0.000 0.288 170 G C -1.845 173.121 174.900 0.110 0.000 1.302 170 G CA -0.916 44.215 45.100 0.052 0.000 0.887 170 G HN -0.004 nan 8.290 nan 0.000 0.521 171 L N 0.752 122.007 121.223 0.054 0.000 2.312 171 L HA 0.631 4.996 4.340 0.042 0.000 0.281 171 L C 0.397 177.237 176.870 -0.049 0.000 1.070 171 L CA -0.357 54.487 54.840 0.006 0.000 0.805 171 L CB 1.378 43.355 42.059 -0.136 0.000 1.174 171 L HN 0.516 nan 8.230 nan 0.000 0.434 172 Q N 1.725 121.476 119.800 -0.081 0.000 2.379 172 Q HA 0.622 4.987 4.340 0.042 0.000 0.278 172 Q C -1.038 174.785 176.000 -0.295 0.000 1.068 172 Q CA -0.844 54.814 55.803 -0.242 0.000 0.816 172 Q CB 2.850 31.341 28.738 -0.411 0.000 1.387 172 Q HN 0.755 nan 8.270 nan 0.000 0.413 173 A N 1.208 123.891 122.820 -0.229 0.000 2.322 173 A HA 0.700 5.046 4.320 0.042 0.000 0.269 173 A C -0.315 177.238 177.584 -0.052 0.000 1.094 173 A CA -0.096 51.926 52.037 -0.024 0.000 0.807 173 A CB 1.262 20.389 19.000 0.211 0.000 1.047 173 A HN 0.502 nan 8.150 nan 0.000 0.487 174 S N 0.078 115.842 115.700 0.106 0.000 2.550 174 S HA 0.547 5.042 4.470 0.042 0.000 0.270 174 S C -0.354 174.389 174.600 0.238 0.000 1.145 174 S CA -0.473 57.771 58.200 0.074 0.000 0.852 174 S CB 1.302 64.444 63.200 -0.097 0.000 1.119 174 S HN 0.895 nan 8.310 nan 0.000 0.465 175 S N 2.050 117.839 115.700 0.147 0.000 2.549 175 S HA 0.069 4.564 4.470 0.042 0.000 0.286 175 S C 1.343 176.116 174.600 0.288 0.000 1.314 175 S CA -0.426 57.847 58.200 0.121 0.000 1.062 175 S CB 0.070 63.298 63.200 0.048 0.000 0.865 175 S HN 0.801 nan 8.310 nan 0.000 0.498 176 c N 2.582 121.248 118.600 0.110 0.000 2.419 176 c HA -0.046 4.549 4.570 0.042 0.000 0.283 176 c C 2.078 176.237 174.090 0.115 0.000 1.373 176 c CA 0.230 56.555 56.329 -0.008 0.000 1.781 176 c CB -1.441 40.940 42.510 -0.215 0.000 1.886 176 c HN 0.873 nan 8.230 nan 0.000 0.520 177 E N 0.531 120.812 120.200 0.135 0.000 2.482 177 E HA 0.026 4.401 4.350 0.042 0.000 0.196 177 E C 0.549 177.277 176.600 0.213 0.000 1.047 177 E CA 0.115 56.594 56.400 0.131 0.000 0.869 177 E CB -0.059 29.682 29.700 0.069 0.000 0.836 177 E HN 0.380 nan 8.360 nan 0.000 0.520 178 V N 3.962 124.078 119.914 0.337 0.000 2.572 178 V HA 0.097 4.242 4.120 0.042 0.000 0.291 178 V C -2.060 174.274 176.094 0.399 0.000 1.039 178 V CA -1.500 60.981 62.300 0.301 0.000 1.055 178 V CB 0.619 32.572 31.823 0.217 0.000 0.969 178 V HN 0.060 nan 8.190 nan 0.000 0.482 179 P HA 0.412 nan 4.420 nan 0.000 0.282 179 P C -0.969 176.411 177.300 0.132 0.000 1.262 179 P CA -0.028 63.214 63.100 0.235 0.000 0.773 179 P CB 1.070 32.845 31.700 0.124 0.000 0.879 180 L N 2.446 123.765 121.223 0.159 0.000 2.341 180 L HA 0.452 4.817 4.340 0.042 0.000 0.254 180 L C 0.966 177.878 176.870 0.071 0.000 1.040 180 L CA -1.233 53.552 54.840 -0.092 0.000 0.837 180 L CB 1.593 43.283 42.059 -0.615 0.000 1.425 180 L HN 0.399 nan 8.230 nan 0.000 0.414 181 H N -0.329 118.790 119.070 0.082 0.000 2.730 181 H HA 0.174 4.742 4.556 0.020 0.000 0.376 181 H C -1.111 174.357 175.328 0.233 0.000 1.299 181 H CA 0.426 56.503 56.048 0.049 0.000 1.447 181 H CB 1.029 30.730 29.762 -0.101 0.000 1.493 181 H HN 0.599 nan 8.280 nan 0.000 0.619 182 W N -1.000 120.389 121.300 0.148 0.000 3.042 182 W HA 0.550 5.222 4.660 0.021 0.000 0.342 182 W C -2.172 174.380 176.519 0.056 0.000 1.240 182 W CA -0.880 56.558 57.345 0.156 0.000 1.166 182 W CB 0.365 29.918 29.460 0.155 0.000 1.469 182 W HN 0.210 nan 8.180 nan 0.000 0.579 183 V N 2.083 122.130 119.914 0.221 0.000 2.638 183 V HA 0.512 4.657 4.120 0.042 0.000 0.306 183 V C -0.508 175.706 176.094 0.201 0.000 1.052 183 V CA -0.617 61.663 62.300 -0.033 0.000 0.885 183 V CB 1.017 32.754 31.823 -0.144 0.000 0.999 183 V HN 0.859 nan 8.190 nan 0.000 0.424 184 c N 3.921 122.614 118.600 0.155 0.000 2.470 184 c HA 0.793 5.389 4.570 0.042 0.000 0.341 184 c C -0.011 174.255 174.090 0.294 0.000 1.190 184 c CA -0.886 55.622 56.329 0.297 0.000 1.904 184 c CB 1.523 44.267 42.510 0.390 0.000 2.354 184 c HN 0.954 nan 8.230 nan 0.000 0.509 185 K N 1.831 122.442 120.400 0.352 0.000 2.468 185 K HA 0.600 4.945 4.320 0.042 0.000 0.252 185 K C -1.103 175.642 176.600 0.242 0.000 0.932 185 K CA -0.363 56.075 56.287 0.251 0.000 0.794 185 K CB 1.374 33.966 32.500 0.154 0.000 1.241 185 K HN 0.948 nan 8.250 nan 0.000 0.428 186 K N 0.000 120.491 120.400 0.151 0.000 2.780 186 K HA 0.000 4.345 4.320 0.042 0.000 0.191 186 K CA 0.000 56.326 56.287 0.065 0.000 0.838 186 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543