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 1oy7_1_E DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPSCQFLLRS KGRDFVHSVQ ETHS 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 78 G C 0.000 174.554 174.900 -0.577 0.000 0.946 78 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 79 P HA 0.407 nan 4.420 nan 0.000 0.269 79 P C 0.887 177.924 177.300 -0.439 0.000 1.209 79 P CA 0.462 63.008 63.100 -0.923 0.000 0.776 79 P CB 1.230 32.817 31.700 -0.188 0.000 0.876 80 A N 2.487 125.088 122.820 -0.366 0.000 1.930 80 A HA -0.084 4.237 4.320 0.001 0.000 0.217 80 A C 0.744 178.358 177.584 0.049 0.000 1.175 80 A CA 1.284 53.237 52.037 -0.139 0.000 0.627 80 A CB -0.665 18.298 19.000 -0.061 0.000 0.815 80 A HN 0.523 nan 8.150 nan 0.000 0.443 81 F N -0.195 119.767 119.950 0.020 0.000 2.660 81 F HA 0.474 5.002 4.527 0.001 0.000 0.352 81 F C -2.619 173.266 175.800 0.141 0.000 1.257 81 F CA -3.438 54.629 58.000 0.111 0.000 1.200 81 F CB 1.194 40.370 39.000 0.293 0.000 1.473 81 F HN -0.041 nan 8.300 nan 0.000 0.561 82 P HA -0.102 nan 4.420 nan 0.000 0.216 82 P C 1.804 179.134 177.300 0.050 0.000 1.150 82 P CA 1.899 65.114 63.100 0.192 0.000 0.843 82 P CB 0.146 31.922 31.700 0.127 0.000 0.787 83 G N -1.258 107.602 108.800 0.100 0.000 2.501 83 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 83 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 83 G C 1.162 175.773 174.900 -0.483 0.000 1.114 83 G CA 0.566 45.612 45.100 -0.091 0.000 0.757 83 G HN 0.194 nan 8.290 nan 0.000 0.559 84 M N 1.313 120.413 119.600 -0.834 0.000 2.560 84 M HA 0.232 4.712 4.480 0.001 0.000 0.297 84 M C 2.154 177.994 176.300 -0.767 0.000 1.201 84 M CA -0.226 54.570 55.300 -0.839 0.000 0.973 84 M CB 0.455 32.301 32.600 -1.256 0.000 1.401 84 M HN 0.188 nan 8.290 nan 0.000 0.497 85 G N 0.147 108.537 108.800 -0.683 0.000 2.471 85 G HA2 -0.112 3.849 3.960 0.001 0.000 0.219 85 G HA3 -0.112 3.849 3.960 0.001 0.000 0.219 85 G C 0.819 175.299 174.900 -0.699 0.000 1.125 85 G CA 0.293 44.816 45.100 -0.961 0.000 0.775 85 G HN 0.480 nan 8.290 nan 0.000 0.548 86 S N 0.058 115.493 115.700 -0.441 0.000 2.505 86 S HA 0.141 4.611 4.470 0.001 0.000 0.276 86 S C 1.238 175.681 174.600 -0.262 0.000 1.274 86 S CA -0.196 57.837 58.200 -0.280 0.000 1.053 86 S CB 1.251 64.337 63.200 -0.190 0.000 0.919 86 S HN 0.465 nan 8.310 nan 0.000 0.490 87 E N 3.216 123.306 120.200 -0.182 0.000 2.106 87 E HA -0.184 4.167 4.350 0.001 0.000 0.192 87 E C 1.651 178.211 176.600 -0.066 0.000 0.984 87 E CA 1.197 57.532 56.400 -0.109 0.000 0.806 87 E CB -0.067 29.610 29.700 -0.039 0.000 0.750 87 E HN 0.931 nan 8.360 nan 0.000 0.458 88 E N 0.469 120.631 120.200 -0.064 0.000 2.038 88 E HA -0.210 4.140 4.350 0.001 0.000 0.195 88 E C 2.280 178.859 176.600 -0.036 0.000 1.000 88 E CA 0.955 57.331 56.400 -0.040 0.000 0.803 88 E CB -0.074 29.601 29.700 -0.041 0.000 0.750 88 E HN 0.298 nan 8.360 nan 0.000 0.448 89 L N 0.424 121.601 121.223 -0.076 0.000 2.046 89 L HA -0.199 4.142 4.340 0.001 0.000 0.208 89 L C 2.743 179.579 176.870 -0.057 0.000 1.077 89 L CA 1.313 56.101 54.840 -0.087 0.000 0.747 89 L CB -0.308 41.655 42.059 -0.159 0.000 0.896 89 L HN 0.204 nan 8.230 nan 0.000 0.432 90 R N -0.493 119.970 120.500 -0.061 0.000 2.091 90 R HA -0.209 4.132 4.340 0.001 0.000 0.238 90 R C 2.206 178.644 176.300 0.229 0.000 1.136 90 R CA 1.211 57.349 56.100 0.063 0.000 0.959 90 R CB -0.384 29.955 30.300 0.065 0.000 0.856 90 R HN 0.386 nan 8.270 nan 0.000 0.437 91 L N 0.344 121.663 121.223 0.160 0.000 2.046 91 L HA -0.146 4.195 4.340 0.001 0.000 0.208 91 L C 2.410 179.426 176.870 0.243 0.000 1.077 91 L CA 1.428 56.383 54.840 0.193 0.000 0.747 91 L CB -0.553 41.528 42.059 0.036 0.000 0.896 91 L HN 0.226 nan 8.230 nan 0.000 0.432 92 A N -0.243 122.666 122.820 0.149 0.000 1.978 92 A HA -0.254 4.067 4.320 0.001 0.000 0.220 92 A C 2.392 180.138 177.584 0.269 0.000 1.170 92 A CA 1.936 54.072 52.037 0.165 0.000 0.636 92 A CB -0.734 18.313 19.000 0.077 0.000 0.810 92 A HN 0.646 nan 8.150 nan 0.000 0.448 93 S N -1.303 114.505 115.700 0.181 0.000 2.469 93 S HA -0.053 4.418 4.470 0.001 0.000 0.238 93 S C 1.097 175.678 174.600 -0.033 0.000 0.998 93 S CA 0.919 59.174 58.200 0.092 0.000 0.957 93 S CB -0.710 62.467 63.200 -0.038 0.000 0.764 93 S HN 0.400 nan 8.310 nan 0.000 0.514 94 F N 1.869 121.876 119.950 0.095 0.000 2.692 94 F HA 0.255 4.782 4.527 0.001 0.000 0.303 94 F C 1.558 177.386 175.800 0.046 0.000 1.114 94 F CA -0.911 57.091 58.000 0.003 0.000 1.361 94 F CB -0.688 38.177 39.000 -0.225 0.000 1.063 94 F HN 0.365 nan 8.300 nan 0.000 0.550 95 Y N -1.400 119.042 120.300 0.237 0.000 2.315 95 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 95 Y C 1.009 177.025 175.900 0.194 0.000 1.154 95 Y CA 1.171 59.376 58.100 0.176 0.000 1.229 95 Y CB -0.647 37.879 38.460 0.110 0.000 0.980 95 Y HN -0.068 nan 8.280 nan 0.000 0.540 96 D N -0.488 119.686 120.400 -0.376 0.000 2.593 96 D HA -0.003 4.638 4.640 0.001 0.000 0.241 96 D C -0.654 175.695 176.300 0.082 0.000 1.257 96 D CA -0.422 53.499 54.000 -0.131 0.000 0.828 96 D CB -0.506 40.122 40.800 -0.286 0.000 1.049 96 D HN 0.499 nan 8.370 nan 0.000 0.490 97 W N 3.644 124.880 121.300 -0.107 0.000 2.397 97 W HA 0.109 4.770 4.660 0.001 0.000 0.327 97 W C -2.148 174.315 176.519 -0.094 0.000 1.421 97 W CA -1.224 56.005 57.345 -0.195 0.000 1.288 97 W CB 0.626 30.045 29.460 -0.068 0.000 1.312 97 W HN 0.008 nan 8.180 nan 0.000 0.559 98 P HA -0.107 nan 4.420 nan 0.000 0.268 98 P C 0.735 177.784 177.300 -0.419 0.000 1.204 98 P CA -0.126 62.736 63.100 -0.397 0.000 0.768 98 P CB 0.954 32.404 31.700 -0.417 0.000 0.842 99 L N 3.148 124.258 121.223 -0.188 0.000 2.265 99 L HA -0.108 4.232 4.340 0.001 0.000 0.215 99 L C 2.290 179.084 176.870 -0.127 0.000 1.117 99 L CA 2.296 57.069 54.840 -0.111 0.000 0.782 99 L CB -2.104 39.928 42.059 -0.046 0.000 0.914 99 L HN 0.476 nan 8.230 nan 0.000 0.441 100 T N -4.361 110.095 114.554 -0.164 0.000 3.085 100 T HA 0.042 4.392 4.350 0.001 0.000 0.263 100 T C 1.910 176.525 174.700 -0.142 0.000 1.127 100 T CA 0.685 62.710 62.100 -0.125 0.000 1.103 100 T CB -0.128 68.674 68.868 -0.109 0.000 0.921 100 T HN 0.208 nan 8.240 nan 0.000 0.510 101 A N 1.744 124.403 122.820 -0.268 0.000 1.873 101 A HA 0.078 4.399 4.320 0.001 0.000 0.215 101 A C 1.421 179.012 177.584 0.011 0.000 1.186 101 A CA 1.455 53.353 52.037 -0.232 0.000 0.616 101 A CB -0.706 17.865 19.000 -0.714 0.000 0.823 101 A HN 0.601 nan 8.150 nan 0.000 0.442 102 E N -2.317 117.904 120.200 0.035 0.000 2.868 102 E HA -0.130 4.221 4.350 0.001 0.000 0.278 102 E C -0.975 175.705 176.600 0.132 0.000 1.009 102 E CA 0.478 56.926 56.400 0.081 0.000 0.856 102 E CB -1.515 28.218 29.700 0.055 0.000 1.428 102 E HN 0.311 nan 8.360 nan 0.000 0.423 103 V N 0.588 120.622 119.914 0.200 0.000 2.531 103 V HA 0.386 4.506 4.120 0.001 0.000 0.301 103 V C -2.190 173.895 176.094 -0.014 0.000 1.034 103 V CA -1.793 60.566 62.300 0.098 0.000 0.865 103 V CB 1.845 33.700 31.823 0.054 0.000 0.995 103 V HN -0.033 nan 8.190 nan 0.000 0.424 104 P HA 0.134 nan 4.420 nan 0.000 0.262 104 P C -2.119 174.859 177.300 -0.535 0.000 1.199 104 P CA -0.852 62.114 63.100 -0.224 0.000 0.763 104 P CB 0.278 31.883 31.700 -0.159 0.000 0.790 105 P HA -0.201 nan 4.420 nan 0.000 0.216 105 P C 1.233 177.997 177.300 -0.892 0.000 1.150 105 P CA 1.523 63.845 63.100 -1.296 0.000 0.843 105 P CB 0.037 31.164 31.700 -0.955 0.000 0.787 106 E N -1.089 118.821 120.200 -0.483 0.000 2.077 106 E HA -0.169 4.182 4.350 0.001 0.000 0.193 106 E C 1.826 178.250 176.600 -0.293 0.000 0.989 106 E CA 0.853 57.069 56.400 -0.307 0.000 0.800 106 E CB -0.594 29.000 29.700 -0.178 0.000 0.746 106 E HN 0.081 nan 8.360 nan 0.000 0.452 107 L N 0.474 121.515 121.223 -0.304 0.000 2.046 107 L HA -0.169 4.172 4.340 0.001 0.000 0.208 107 L C 2.164 178.829 176.870 -0.342 0.000 1.077 107 L CA 1.465 56.148 54.840 -0.260 0.000 0.747 107 L CB -0.626 41.316 42.059 -0.195 0.000 0.896 107 L HN 0.166 nan 8.230 nan 0.000 0.432 108 L N -1.263 119.654 121.223 -0.510 0.000 2.017 108 L HA -0.222 4.119 4.340 0.001 0.000 0.208 108 L C 2.617 179.375 176.870 -0.187 0.000 1.073 108 L CA 1.405 55.967 54.840 -0.464 0.000 0.745 108 L CB -0.770 40.718 42.059 -0.952 0.000 0.894 108 L HN 0.271 nan 8.230 nan 0.000 0.432 109 A N -0.201 122.441 122.820 -0.295 0.000 1.877 109 A HA -0.174 4.147 4.320 0.001 0.000 0.216 109 A C 2.517 180.071 177.584 -0.050 0.000 1.186 109 A CA 1.685 53.689 52.037 -0.055 0.000 0.620 109 A CB -0.859 18.103 19.000 -0.064 0.000 0.822 109 A HN 0.401 nan 8.150 nan 0.000 0.443 110 A N -0.242 122.514 122.820 -0.106 0.000 1.978 110 A HA 0.140 4.461 4.320 0.001 0.000 0.220 110 A C 2.226 179.734 177.584 -0.127 0.000 1.170 110 A CA 1.924 53.941 52.037 -0.034 0.000 0.636 110 A CB -0.789 18.191 19.000 -0.033 0.000 0.810 110 A HN 1.163 nan 8.150 nan 0.000 0.448 111 A N -2.042 120.480 122.820 -0.497 0.000 2.259 111 A HA 0.422 4.743 4.320 0.001 0.000 0.208 111 A C 1.730 179.133 177.584 -0.301 0.000 1.201 111 A CA 1.152 52.501 52.037 -1.148 0.000 0.824 111 A CB -0.936 17.551 19.000 -0.855 0.000 0.838 111 A HN 1.867 nan 8.150 nan 0.000 0.485 112 G N -2.039 106.774 108.800 0.022 0.000 2.194 112 G HA2 -0.224 3.737 3.960 0.001 0.000 0.236 112 G HA3 -0.224 3.737 3.960 0.001 0.000 0.236 112 G C -0.054 174.799 174.900 -0.078 0.000 0.987 112 G CA 0.032 45.123 45.100 -0.015 0.000 0.635 112 G HN 0.331 nan 8.290 nan 0.000 0.520 113 F N 1.278 121.302 119.950 0.123 0.000 2.385 113 F HA 0.709 5.236 4.527 0.001 0.000 0.336 113 F C 0.621 176.510 175.800 0.148 0.000 1.100 113 F CA -1.190 56.838 58.000 0.048 0.000 1.116 113 F CB 0.836 39.823 39.000 -0.022 0.000 1.166 113 F HN 0.202 nan 8.300 nan 0.000 0.511 114 F N -0.580 119.481 119.950 0.186 0.000 2.561 114 F HA 0.475 5.003 4.527 0.001 0.000 0.321 114 F C -0.330 175.291 175.800 -0.299 0.000 1.065 114 F CA -1.302 56.641 58.000 -0.095 0.000 0.934 114 F CB 0.697 39.624 39.000 -0.121 0.000 1.215 114 F HN 0.517 nan 8.300 nan 0.000 0.471 115 H N 1.541 120.103 119.070 -0.846 0.000 2.803 115 H HA 0.094 4.651 4.556 0.001 0.000 0.330 115 H C 0.944 176.172 175.328 -0.166 0.000 1.057 115 H CA 0.420 56.069 56.048 -0.664 0.000 1.458 115 H CB 1.572 30.785 29.762 -0.914 0.000 1.470 115 H HN 0.998 nan 8.280 nan 0.000 0.560 116 T N 0.931 115.361 114.554 -0.206 0.000 2.942 116 T HA 0.103 4.453 4.350 0.001 0.000 0.265 116 T C 1.511 175.904 174.700 -0.512 0.000 1.062 116 T CA 0.870 62.842 62.100 -0.215 0.000 1.139 116 T CB 0.205 68.984 68.868 -0.149 0.000 0.883 116 T HN 0.863 nan 8.240 nan 0.000 0.468 117 G N 0.914 109.129 108.800 -0.975 0.000 2.391 117 G HA2 -0.151 3.809 3.960 0.001 0.000 0.204 117 G HA3 -0.151 3.809 3.960 0.001 0.000 0.204 117 G C -0.086 174.540 174.900 -0.457 0.000 1.012 117 G CA -0.140 44.426 45.100 -0.889 0.000 0.651 117 G HN 0.701 nan 8.290 nan 0.000 0.494 118 H N 2.038 121.002 119.070 -0.177 0.000 2.864 118 H HA 0.607 5.163 4.556 0.001 0.000 0.281 118 H C 1.115 176.470 175.328 0.045 0.000 1.093 118 H CA 0.727 56.748 56.048 -0.045 0.000 1.453 118 H CB 1.028 30.775 29.762 -0.025 0.000 1.462 118 H HN 0.597 nan 8.280 nan 0.000 0.480 119 Q N 1.203 121.109 119.800 0.177 0.000 1.555 119 Q HA -0.247 4.093 4.340 0.001 0.000 0.344 119 Q C 0.319 176.401 176.000 0.136 0.000 0.887 119 Q CA 2.025 57.893 55.803 0.108 0.000 0.829 119 Q CB -0.865 27.916 28.738 0.072 0.000 3.625 119 Q HN 0.865 nan 8.270 nan 0.000 0.622 120 D N -0.062 120.379 120.400 0.070 0.000 2.670 120 D HA 0.178 4.819 4.640 0.001 0.000 0.255 120 D C -0.619 175.931 176.300 0.416 0.000 1.286 120 D CA -0.184 53.819 54.000 0.006 0.000 0.830 120 D CB 0.103 40.774 40.800 -0.216 0.000 1.065 120 D HN 0.254 nan 8.370 nan 0.000 0.486 121 K N 1.153 121.776 120.400 0.372 0.000 2.312 121 K HA 0.315 4.636 4.320 0.001 0.000 0.287 121 K C -0.057 176.719 176.600 0.294 0.000 1.062 121 K CA -0.433 56.029 56.287 0.293 0.000 0.934 121 K CB 1.279 33.870 32.500 0.152 0.000 1.027 121 K HN 0.141 nan 8.250 nan 0.000 0.478 122 V N 1.158 121.207 119.914 0.224 0.000 3.103 122 V HA 0.723 4.843 4.120 0.001 0.000 0.318 122 V C -0.798 175.225 176.094 -0.119 0.000 1.114 122 V CA -1.106 61.191 62.300 -0.005 0.000 1.020 122 V CB 1.933 33.734 31.823 -0.035 0.000 1.085 122 V HN 0.858 nan 8.190 nan 0.000 0.446 123 R N 0.747 121.022 120.500 -0.375 0.000 2.584 123 R HA 0.549 4.890 4.340 0.001 0.000 0.276 123 R C -1.274 174.835 176.300 -0.318 0.000 1.046 123 R CA -0.432 55.411 56.100 -0.428 0.000 0.906 123 R CB 1.770 31.578 30.300 -0.820 0.000 1.215 123 R HN 1.147 nan 8.270 nan 0.000 0.449 124 C N 5.985 125.231 119.300 -0.090 0.000 2.629 124 C HA 0.181 4.642 4.460 0.001 0.000 0.410 124 C C 2.028 177.090 174.990 0.120 0.000 1.339 124 C CA -0.484 58.449 59.018 -0.142 0.000 1.810 124 C CB -1.049 26.524 27.740 -0.278 0.000 2.549 124 C HN 0.894 nan 8.230 nan 0.000 0.589 125 F N 4.764 124.817 119.950 0.171 0.000 2.202 125 F HA -0.020 4.508 4.527 0.001 0.000 0.301 125 F C 1.383 177.319 175.800 0.227 0.000 1.082 125 F CA 1.475 59.626 58.000 0.252 0.000 1.313 125 F CB -0.882 38.106 39.000 -0.020 0.000 1.024 125 F HN 0.584 nan 8.300 nan 0.000 0.495 126 F N 1.491 120.796 119.950 -1.076 0.000 2.164 126 F HA -0.017 4.510 4.527 0.001 0.000 0.287 126 F C 2.560 178.238 175.800 -0.204 0.000 1.086 126 F CA 1.394 58.896 58.000 -0.830 0.000 1.249 126 F CB -0.703 37.728 39.000 -0.949 0.000 1.059 126 F HN 0.235 nan 8.300 nan 0.000 0.490 127 C N -2.277 117.135 119.300 0.187 0.000 2.799 127 C HA 0.225 4.685 4.460 0.001 0.000 0.267 127 C C 1.333 176.386 174.990 0.105 0.000 1.257 127 C CA -0.239 58.884 59.018 0.175 0.000 1.702 127 C CB -1.752 26.121 27.740 0.222 0.000 1.934 127 C HN 0.649 nan 8.230 nan 0.000 0.594 128 Y N 1.372 121.628 120.300 -0.072 0.000 4.851 128 Y HA -0.183 4.367 4.550 0.001 0.000 0.235 128 Y C 1.171 176.945 175.900 -0.211 0.000 0.998 128 Y CA 0.696 58.760 58.100 -0.059 0.000 1.980 128 Y CB -1.528 36.928 38.460 -0.007 0.000 1.561 128 Y HN 0.627 nan 8.280 nan 0.000 0.585 129 G N 1.028 109.533 108.800 -0.492 0.000 2.272 129 G HA2 0.403 4.364 3.960 0.001 0.000 0.247 129 G HA3 0.403 4.364 3.960 0.001 0.000 0.247 129 G C 0.659 175.299 174.900 -0.434 0.000 1.272 129 G CA 0.249 44.667 45.100 -1.136 0.000 0.921 129 G HN 0.801 nan 8.290 nan 0.000 0.495 130 G N 0.728 109.468 108.800 -0.100 0.000 2.356 130 G HA2 0.607 4.567 3.960 0.001 0.000 0.322 130 G HA3 0.607 4.567 3.960 0.001 0.000 0.322 130 G C -0.599 174.403 174.900 0.169 0.000 1.125 130 G CA -0.654 44.465 45.100 0.031 0.000 0.885 130 G HN 0.634 nan 8.290 nan 0.000 0.467 131 L N 0.915 122.201 121.223 0.105 0.000 2.409 131 L HA 0.666 5.007 4.340 0.001 0.000 0.262 131 L C 0.007 176.897 176.870 0.032 0.000 0.992 131 L CA -0.843 53.962 54.840 -0.058 0.000 0.817 131 L CB 2.534 44.488 42.059 -0.175 0.000 1.350 131 L HN 0.824 nan 8.230 nan 0.000 0.411 132 Q N -0.614 119.060 119.800 -0.211 0.000 2.854 132 Q HA 0.491 4.831 4.340 0.001 0.000 0.331 132 Q C -0.818 175.001 176.000 -0.303 0.000 0.859 132 Q CA -0.870 54.898 55.803 -0.057 0.000 0.787 132 Q CB 1.711 30.454 28.738 0.010 0.000 1.410 132 Q HN 0.437 nan 8.270 nan 0.000 0.510 133 S N -0.700 114.945 115.700 -0.091 0.000 3.524 133 S HA -0.174 4.297 4.470 0.001 0.000 0.377 133 S C -1.095 173.418 174.600 -0.144 0.000 0.949 133 S CA 0.818 58.956 58.200 -0.104 0.000 1.264 133 S CB -1.732 61.384 63.200 -0.140 0.000 0.918 133 S HN 0.428 nan 8.310 nan 0.000 0.517 134 W N 1.761 123.054 121.300 -0.011 0.000 2.266 134 W HA 0.523 5.184 4.660 0.002 0.000 0.317 134 W C 0.779 177.307 176.519 0.014 0.000 1.310 134 W CA -0.378 56.986 57.345 0.032 0.000 1.207 134 W CB 0.497 30.032 29.460 0.126 0.000 1.199 134 W HN 0.151 nan 8.180 nan 0.000 0.544 135 K N 2.100 122.627 120.400 0.211 0.000 2.259 135 K HA 0.389 4.709 4.320 0.001 0.000 0.249 135 K C -0.017 176.680 176.600 0.162 0.000 0.942 135 K CA -1.327 55.041 56.287 0.135 0.000 0.816 135 K CB 1.508 34.049 32.500 0.069 0.000 1.155 135 K HN 0.298 nan 8.250 nan 0.000 0.428 136 R N 0.712 121.281 120.500 0.115 0.000 2.494 136 R HA -0.067 4.273 4.340 0.001 0.000 0.291 136 R C 0.560 176.923 176.300 0.105 0.000 0.953 136 R CA 1.930 58.093 56.100 0.104 0.000 1.098 136 R CB -0.248 30.093 30.300 0.068 0.000 0.911 136 R HN 0.925 nan 8.270 nan 0.000 0.407 137 G N 2.994 111.863 108.800 0.115 0.000 2.234 137 G HA2 -0.239 3.722 3.960 0.001 0.000 0.235 137 G HA3 -0.239 3.722 3.960 0.001 0.000 0.235 137 G C -0.334 174.654 174.900 0.147 0.000 0.997 137 G CA 0.086 45.253 45.100 0.111 0.000 0.623 137 G HN 0.678 nan 8.290 nan 0.000 0.514 138 D N 1.322 121.839 120.400 0.195 0.000 2.533 138 D HA 0.403 5.044 4.640 0.001 0.000 0.236 138 D C 0.074 176.550 176.300 0.293 0.000 1.137 138 D CA 0.559 54.718 54.000 0.264 0.000 0.867 138 D CB 1.032 42.071 40.800 0.398 0.000 1.170 138 D HN 0.359 nan 8.370 nan 0.000 0.474 139 D N 2.586 123.163 120.400 0.295 0.000 2.373 139 D HA 0.231 4.872 4.640 0.001 0.000 0.227 139 D C -1.834 174.714 176.300 0.413 0.000 1.091 139 D CA -2.045 52.138 54.000 0.305 0.000 0.840 139 D CB 1.490 42.467 40.800 0.295 0.000 1.060 139 D HN -0.052 nan 8.370 nan 0.000 0.502 140 P HA -0.191 nan 4.420 nan 0.000 0.216 140 P C 1.012 178.676 177.300 0.606 0.000 1.167 140 P CA 1.480 64.833 63.100 0.421 0.000 0.914 140 P CB -0.006 31.734 31.700 0.065 0.000 0.793 141 W N -0.614 120.969 121.300 0.472 0.000 2.302 141 W HA -0.225 4.435 4.660 0.001 0.000 0.320 141 W C 2.571 179.440 176.519 0.584 0.000 1.241 141 W CA 1.518 59.130 57.345 0.444 0.000 1.264 141 W CB -1.503 28.036 29.460 0.131 0.000 1.154 141 W HN -0.047 nan 8.180 nan 0.000 0.483 142 T N 0.038 115.066 114.554 0.789 0.000 2.746 142 T HA -0.200 4.151 4.350 0.001 0.000 0.267 142 T C 1.435 176.360 174.700 0.376 0.000 1.039 142 T CA 1.535 63.956 62.100 0.536 0.000 1.142 142 T CB -0.322 68.764 68.868 0.365 0.000 0.866 142 T HN 0.066 nan 8.240 nan 0.000 0.444 143 E N 0.581 121.041 120.200 0.434 0.000 2.077 143 E HA -0.123 4.228 4.350 0.001 0.000 0.193 143 E C 1.945 178.864 176.600 0.531 0.000 0.989 143 E CA 1.115 57.749 56.400 0.390 0.000 0.800 143 E CB -0.544 29.329 29.700 0.288 0.000 0.746 143 E HN 0.685 nan 8.360 nan 0.000 0.452 144 H N 0.260 119.731 119.070 0.669 0.000 2.319 144 H HA -0.146 4.411 4.556 0.001 0.000 0.297 144 H C 1.965 177.587 175.328 0.490 0.000 1.097 144 H CA 1.693 58.207 56.048 0.777 0.000 1.285 144 H CB 0.187 30.458 29.762 0.849 0.000 1.368 144 H HN 0.208 nan 8.280 nan 0.000 0.495 145 A N 0.620 123.770 122.820 0.549 0.000 1.930 145 A HA -0.132 4.189 4.320 0.001 0.000 0.217 145 A C 2.210 179.804 177.584 0.016 0.000 1.175 145 A CA 1.339 53.530 52.037 0.257 0.000 0.627 145 A CB -0.278 18.811 19.000 0.147 0.000 0.815 145 A HN 0.364 nan 8.150 nan 0.000 0.443 146 K N -1.553 118.775 120.400 -0.119 0.000 2.032 146 K HA -0.207 4.113 4.320 0.001 0.000 0.209 146 K C 1.714 177.948 176.600 -0.610 0.000 1.048 146 K CA 1.991 57.972 56.287 -0.510 0.000 0.927 146 K CB -0.227 31.761 32.500 -0.853 0.000 0.712 146 K HN 0.773 nan 8.250 nan 0.000 0.441 147 W N -1.348 119.813 121.300 -0.233 0.000 2.808 147 W HA 0.146 4.806 4.660 0.001 0.000 0.266 147 W C 0.209 176.343 176.519 -0.642 0.000 1.247 147 W CA -0.513 56.482 57.345 -0.583 0.000 1.440 147 W CB 0.523 29.379 29.460 -1.007 0.000 1.040 147 W HN -0.131 nan 8.180 nan 0.000 0.606 148 F N 0.690 120.891 119.950 0.418 0.000 2.577 148 F HA 0.339 4.867 4.527 0.001 0.000 0.342 148 F C -1.775 174.207 175.800 0.302 0.000 1.479 148 F CA -2.935 55.284 58.000 0.366 0.000 1.110 148 F CB -0.279 38.982 39.000 0.436 0.000 1.306 148 F HN -0.273 nan 8.300 nan 0.000 0.554 149 P HA -0.151 nan 4.420 nan 0.000 0.221 149 P C 1.315 178.712 177.300 0.161 0.000 1.145 149 P CA 1.379 64.582 63.100 0.172 0.000 0.795 149 P CB 0.206 31.946 31.700 0.067 0.000 0.775 150 S N -1.887 113.930 115.700 0.195 0.000 2.605 150 S HA 0.037 4.507 4.470 0.001 0.000 0.217 150 S C 0.852 175.552 174.600 0.167 0.000 0.958 150 S CA -0.568 57.724 58.200 0.153 0.000 0.919 150 S CB -1.573 61.715 63.200 0.147 0.000 0.780 150 S HN 0.182 nan 8.310 nan 0.000 0.507 151 C N 2.844 122.278 119.300 0.222 0.000 2.638 151 C HA 0.216 4.677 4.460 0.001 0.000 0.410 151 C C 1.794 176.772 174.990 -0.019 0.000 1.404 151 C CA -0.124 59.013 59.018 0.198 0.000 1.651 151 C CB -0.716 27.225 27.740 0.335 0.000 2.495 151 C HN 0.707 nan 8.230 nan 0.000 0.606 152 Q N 3.389 123.090 119.800 -0.163 0.000 2.224 152 Q HA -0.116 4.225 4.340 0.001 0.000 0.203 152 Q C 1.551 177.214 176.000 -0.563 0.000 0.970 152 Q CA 1.474 57.062 55.803 -0.359 0.000 0.865 152 Q CB -0.086 28.462 28.738 -0.317 0.000 0.922 152 Q HN 0.986 nan 8.270 nan 0.000 0.445 153 F N 1.510 120.866 119.950 -0.990 0.000 2.113 153 F HA -0.199 4.329 4.527 0.001 0.000 0.297 153 F C 1.905 177.551 175.800 -0.256 0.000 1.103 153 F CA 0.934 58.583 58.000 -0.585 0.000 1.248 153 F CB -0.279 38.456 39.000 -0.442 0.000 0.999 153 F HN 0.053 nan 8.300 nan 0.000 0.475 154 L N 0.675 121.705 121.223 -0.322 0.000 2.013 154 L HA -0.215 4.126 4.340 0.001 0.000 0.212 154 L C 2.095 178.713 176.870 -0.421 0.000 1.073 154 L CA 1.974 56.575 54.840 -0.399 0.000 0.753 154 L CB -1.048 40.819 42.059 -0.320 0.000 0.890 154 L HN 0.296 nan 8.230 nan 0.000 0.432 155 L N -0.830 120.226 121.223 -0.279 0.000 2.046 155 L HA -0.182 4.158 4.340 0.001 0.000 0.208 155 L C 2.832 179.542 176.870 -0.266 0.000 1.077 155 L CA 1.453 56.166 54.840 -0.210 0.000 0.747 155 L CB -0.470 41.514 42.059 -0.124 0.000 0.896 155 L HN 0.249 nan 8.230 nan 0.000 0.432 156 R N -0.865 119.450 120.500 -0.308 0.000 2.092 156 R HA -0.086 4.255 4.340 0.001 0.000 0.231 156 R C 2.431 178.519 176.300 -0.354 0.000 1.119 156 R CA 1.484 57.420 56.100 -0.273 0.000 0.970 156 R CB -0.235 29.934 30.300 -0.219 0.000 0.864 156 R HN 0.285 nan 8.270 nan 0.000 0.440 157 S N 0.363 115.727 115.700 -0.559 0.000 2.377 157 S HA 0.019 4.489 4.470 0.001 0.000 0.223 157 S C 1.558 175.728 174.600 -0.716 0.000 1.030 157 S CA 0.863 58.668 58.200 -0.658 0.000 0.970 157 S CB 0.187 62.824 63.200 -0.939 0.000 0.830 157 S HN 0.157 nan 8.310 nan 0.000 0.473 158 K N 0.582 120.502 120.400 -0.799 0.000 2.354 158 K HA 0.325 4.646 4.320 0.001 0.000 0.194 158 K C 0.953 177.335 176.600 -0.364 0.000 1.038 158 K CA 0.481 56.308 56.287 -0.768 0.000 1.052 158 K CB 0.178 32.041 32.500 -1.062 0.000 0.861 158 K HN 0.393 nan 8.250 nan 0.000 0.535 159 G N 1.641 110.285 108.800 -0.260 0.000 2.733 159 G HA2 -0.265 3.695 3.960 0.001 0.000 0.686 159 G HA3 -0.265 3.695 3.960 0.001 0.000 0.686 159 G C 0.343 175.215 174.900 -0.046 0.000 1.373 159 G CA -0.170 44.849 45.100 -0.135 0.000 0.838 159 G HN 0.155 nan 8.290 nan 0.000 0.588 160 R N 0.040 120.517 120.500 -0.038 0.000 2.091 160 R HA -0.128 4.213 4.340 0.001 0.000 0.238 160 R C 2.143 178.460 176.300 0.028 0.000 1.136 160 R CA 2.198 58.294 56.100 -0.006 0.000 0.959 160 R CB -0.251 30.031 30.300 -0.030 0.000 0.856 160 R HN 0.677 nan 8.270 nan 0.000 0.437 161 D N -0.062 120.347 120.400 0.015 0.000 2.097 161 D HA -0.192 4.449 4.640 0.001 0.000 0.195 161 D C 1.556 177.901 176.300 0.074 0.000 0.989 161 D CA 1.020 55.035 54.000 0.026 0.000 0.827 161 D CB -0.455 40.346 40.800 0.002 0.000 0.966 161 D HN 0.108 nan 8.370 nan 0.000 0.456 162 F N 1.738 121.655 119.950 -0.056 0.000 2.065 162 F HA -0.279 4.249 4.527 0.001 0.000 0.298 162 F C 2.220 177.998 175.800 -0.036 0.000 1.112 162 F CA 1.358 59.321 58.000 -0.062 0.000 1.212 162 F CB -0.411 38.512 39.000 -0.129 0.000 0.975 162 F HN -0.193 nan 8.300 nan 0.000 0.476 163 V N 0.356 120.261 119.914 -0.015 0.000 2.295 163 V HA -0.341 3.780 4.120 0.001 0.000 0.246 163 V C 2.566 178.578 176.094 -0.136 0.000 1.049 163 V CA 2.328 64.566 62.300 -0.104 0.000 1.024 163 V CB -1.127 30.716 31.823 0.034 0.000 0.648 163 V HN 0.523 nan 8.190 nan 0.000 0.447 164 H N 0.367 119.360 119.070 -0.129 0.000 2.319 164 H HA -0.200 4.356 4.556 0.001 0.000 0.297 164 H C 2.662 177.891 175.328 -0.166 0.000 1.097 164 H CA 2.300 58.275 56.048 -0.122 0.000 1.285 164 H CB -0.083 29.628 29.762 -0.084 0.000 1.368 164 H HN 0.514 nan 8.280 nan 0.000 0.495 165 S N -0.250 115.406 115.700 -0.074 0.000 2.368 165 S HA -0.100 4.371 4.470 0.001 0.000 0.225 165 S C 2.375 176.813 174.600 -0.271 0.000 1.030 165 S CA 1.553 59.667 58.200 -0.144 0.000 0.999 165 S CB -0.679 62.456 63.200 -0.108 0.000 0.844 165 S HN 0.223 nan 8.310 nan 0.000 0.459 166 V N 1.688 121.359 119.914 -0.406 0.000 2.427 166 V HA -0.071 4.050 4.120 0.001 0.000 0.248 166 V C 2.915 178.817 176.094 -0.319 0.000 1.051 166 V CA 1.655 63.715 62.300 -0.400 0.000 1.048 166 V CB -0.742 30.754 31.823 -0.544 0.000 0.666 166 V HN 0.476 nan 8.190 nan 0.000 0.456 167 Q N -0.309 119.301 119.800 -0.318 0.000 2.291 167 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 167 Q C 2.131 177.924 176.000 -0.345 0.000 0.970 167 Q CA 1.273 56.891 55.803 -0.309 0.000 0.876 167 Q CB -0.030 28.536 28.738 -0.286 0.000 0.935 167 Q HN 0.730 nan 8.270 nan 0.000 0.455 168 E N 0.006 119.989 120.200 -0.361 0.000 2.005 168 E HA -0.077 4.273 4.350 0.001 0.000 0.191 168 E C 0.186 176.573 176.600 -0.355 0.000 0.987 168 E CA 1.178 57.365 56.400 -0.354 0.000 0.814 168 E CB 0.106 29.639 29.700 -0.278 0.000 0.772 168 E HN 0.303 nan 8.360 nan 0.000 0.453 169 T N 1.049 115.456 114.554 -0.245 0.000 3.333 169 T HA 0.019 4.370 4.350 0.001 0.000 0.240 169 T C -0.502 174.113 174.700 -0.142 0.000 0.961 169 T CA -0.207 61.795 62.100 -0.164 0.000 1.215 169 T CB -0.945 67.861 68.868 -0.104 0.000 1.031 169 T HN 0.136 nan 8.240 nan 0.000 0.709 170 H N 1.786 120.767 119.070 -0.148 0.000 3.110 170 H HA -0.050 4.507 4.556 0.001 0.000 0.289 170 H C 1.259 176.437 175.328 -0.251 0.000 0.914 170 H CA 1.182 57.126 56.048 -0.174 0.000 1.334 170 H CB 0.083 29.766 29.762 -0.132 0.000 1.163 170 H HN 0.910 nan 8.280 nan 0.000 0.591 171 S N 0.000 115.576 115.700 -0.207 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 57.922 58.200 -0.463 0.000 1.107 171 S CB 0.000 62.933 63.200 -0.444 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517