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 1oxn_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 0.000 174.539 174.900 -0.602 0.000 0.946 78 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 79 P HA 0.402 nan 4.420 nan 0.000 0.269 79 P C 0.902 177.921 177.300 -0.469 0.000 1.209 79 P CA 0.488 62.991 63.100 -0.996 0.000 0.776 79 P CB 1.251 32.860 31.700 -0.151 0.000 0.876 80 A N 2.686 125.267 122.820 -0.399 0.000 1.972 80 A HA -0.110 4.210 4.320 0.001 0.000 0.219 80 A C 0.736 178.329 177.584 0.015 0.000 1.169 80 A CA 1.394 53.329 52.037 -0.169 0.000 0.635 80 A CB -0.747 18.198 19.000 -0.090 0.000 0.810 80 A HN 0.528 nan 8.150 nan 0.000 0.446 81 F N -0.610 119.340 119.950 -0.001 0.000 2.931 81 F HA 0.475 5.002 4.527 0.001 0.000 0.375 81 F C -2.730 173.157 175.800 0.145 0.000 1.243 81 F CA -3.352 54.707 58.000 0.099 0.000 1.206 81 F CB 1.218 40.406 39.000 0.312 0.000 1.643 81 F HN -0.054 nan 8.300 nan 0.000 0.593 82 P HA -0.072 nan 4.420 nan 0.000 0.218 82 P C 1.755 179.034 177.300 -0.035 0.000 1.148 82 P CA 1.747 64.933 63.100 0.143 0.000 0.822 82 P CB 0.196 31.957 31.700 0.102 0.000 0.784 83 G N -1.366 107.417 108.800 -0.028 0.000 2.498 83 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 83 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 83 G C 1.150 175.670 174.900 -0.633 0.000 1.119 83 G CA 0.499 45.468 45.100 -0.217 0.000 0.766 83 G HN 0.180 nan 8.290 nan 0.000 0.552 84 M N 1.321 120.311 119.600 -1.016 0.000 2.560 84 M HA 0.242 4.723 4.480 0.001 0.000 0.297 84 M C 2.120 177.901 176.300 -0.865 0.000 1.201 84 M CA -0.330 54.415 55.300 -0.925 0.000 0.973 84 M CB 0.473 32.322 32.600 -1.252 0.000 1.401 84 M HN 0.180 nan 8.290 nan 0.000 0.497 85 G N 0.106 108.420 108.800 -0.810 0.000 2.471 85 G HA2 -0.099 3.862 3.960 0.001 0.000 0.219 85 G HA3 -0.099 3.862 3.960 0.001 0.000 0.219 85 G C 0.795 175.229 174.900 -0.776 0.000 1.125 85 G CA 0.271 44.685 45.100 -1.144 0.000 0.775 85 G HN 0.483 nan 8.290 nan 0.000 0.548 86 S N 0.114 115.519 115.700 -0.491 0.000 2.448 86 S HA 0.159 4.630 4.470 0.001 0.000 0.279 86 S C 1.226 175.663 174.600 -0.271 0.000 1.195 86 S CA -0.142 57.877 58.200 -0.301 0.000 1.051 86 S CB 1.285 64.362 63.200 -0.205 0.000 0.948 86 S HN 0.472 nan 8.310 nan 0.000 0.493 87 E N 3.422 123.509 120.200 -0.188 0.000 2.085 87 E HA -0.223 4.127 4.350 0.001 0.000 0.194 87 E C 1.639 178.202 176.600 -0.061 0.000 0.994 87 E CA 1.509 57.848 56.400 -0.103 0.000 0.801 87 E CB -0.120 29.566 29.700 -0.023 0.000 0.743 87 E HN 0.926 nan 8.360 nan 0.000 0.453 88 E N 0.338 120.502 120.200 -0.060 0.000 2.058 88 E HA -0.214 4.137 4.350 0.001 0.000 0.194 88 E C 2.270 178.849 176.600 -0.034 0.000 0.997 88 E CA 1.019 57.397 56.400 -0.037 0.000 0.801 88 E CB -0.102 29.573 29.700 -0.040 0.000 0.746 88 E HN 0.340 nan 8.360 nan 0.000 0.450 89 L N 0.440 121.616 121.223 -0.078 0.000 2.046 89 L HA -0.186 4.154 4.340 0.001 0.000 0.208 89 L C 2.643 179.477 176.870 -0.059 0.000 1.077 89 L CA 1.240 56.027 54.840 -0.089 0.000 0.747 89 L CB -0.253 41.708 42.059 -0.164 0.000 0.896 89 L HN 0.180 nan 8.230 nan 0.000 0.432 90 R N -0.560 119.905 120.500 -0.060 0.000 2.096 90 R HA -0.179 4.161 4.340 0.001 0.000 0.235 90 R C 2.187 178.620 176.300 0.222 0.000 1.127 90 R CA 1.006 57.143 56.100 0.063 0.000 0.968 90 R CB -0.279 30.069 30.300 0.079 0.000 0.861 90 R HN 0.382 nan 8.270 nan 0.000 0.440 91 L N 0.437 121.757 121.223 0.162 0.000 2.056 91 L HA -0.133 4.208 4.340 0.001 0.000 0.207 91 L C 2.369 179.387 176.870 0.247 0.000 1.078 91 L CA 1.385 56.348 54.840 0.205 0.000 0.749 91 L CB -0.506 41.583 42.059 0.051 0.000 0.901 91 L HN 0.211 nan 8.230 nan 0.000 0.433 92 A N -0.228 122.681 122.820 0.149 0.000 1.978 92 A HA -0.241 4.080 4.320 0.001 0.000 0.220 92 A C 2.381 180.124 177.584 0.265 0.000 1.170 92 A CA 1.868 54.001 52.037 0.161 0.000 0.636 92 A CB -0.714 18.330 19.000 0.073 0.000 0.810 92 A HN 0.652 nan 8.150 nan 0.000 0.448 93 S N -1.302 114.499 115.700 0.169 0.000 2.469 93 S HA -0.052 4.418 4.470 0.001 0.000 0.238 93 S C 1.090 175.663 174.600 -0.045 0.000 0.998 93 S CA 0.909 59.158 58.200 0.082 0.000 0.957 93 S CB -0.708 62.456 63.200 -0.061 0.000 0.764 93 S HN 0.395 nan 8.310 nan 0.000 0.514 94 F N 1.891 121.898 119.950 0.094 0.000 2.692 94 F HA 0.254 4.782 4.527 0.001 0.000 0.303 94 F C 1.584 177.416 175.800 0.054 0.000 1.114 94 F CA -0.983 57.018 58.000 0.002 0.000 1.361 94 F CB -0.705 38.146 39.000 -0.248 0.000 1.063 94 F HN 0.353 nan 8.300 nan 0.000 0.550 95 Y N -1.243 119.200 120.300 0.238 0.000 2.315 95 Y HA -0.162 4.389 4.550 0.001 0.000 0.288 95 Y C 0.896 176.916 175.900 0.201 0.000 1.154 95 Y CA 1.218 59.425 58.100 0.179 0.000 1.229 95 Y CB -0.709 37.817 38.460 0.110 0.000 0.980 95 Y HN -0.067 nan 8.280 nan 0.000 0.540 96 D N -0.539 119.652 120.400 -0.348 0.000 2.593 96 D HA -0.003 4.637 4.640 0.001 0.000 0.241 96 D C -0.541 175.834 176.300 0.126 0.000 1.257 96 D CA -0.415 53.531 54.000 -0.091 0.000 0.828 96 D CB -0.576 40.088 40.800 -0.227 0.000 1.049 96 D HN 0.500 nan 8.370 nan 0.000 0.490 97 W N 3.815 125.071 121.300 -0.074 0.000 2.347 97 W HA 0.071 4.731 4.660 0.001 0.000 0.333 97 W C -2.151 174.319 176.519 -0.082 0.000 1.383 97 W CA -1.104 56.134 57.345 -0.178 0.000 1.283 97 W CB 0.650 30.073 29.460 -0.061 0.000 1.253 97 W HN -0.008 nan 8.180 nan 0.000 0.563 98 P HA -0.093 nan 4.420 nan 0.000 0.271 98 P C 0.666 177.700 177.300 -0.442 0.000 1.220 98 P CA -0.139 62.717 63.100 -0.407 0.000 0.768 98 P CB 1.043 32.488 31.700 -0.426 0.000 0.848 99 L N 3.358 124.463 121.223 -0.196 0.000 2.191 99 L HA -0.117 4.224 4.340 0.001 0.000 0.212 99 L C 2.429 179.218 176.870 -0.136 0.000 1.103 99 L CA 2.326 57.096 54.840 -0.117 0.000 0.769 99 L CB -2.181 39.851 42.059 -0.046 0.000 0.908 99 L HN 0.464 nan 8.230 nan 0.000 0.438 100 T N -3.801 110.653 114.554 -0.167 0.000 3.007 100 T HA -0.071 4.280 4.350 0.001 0.000 0.270 100 T C 1.948 176.561 174.700 -0.146 0.000 1.107 100 T CA 0.824 62.846 62.100 -0.129 0.000 1.118 100 T CB -0.319 68.480 68.868 -0.115 0.000 0.889 100 T HN 0.238 nan 8.240 nan 0.000 0.506 101 A N 1.613 124.264 122.820 -0.282 0.000 1.902 101 A HA 0.018 4.339 4.320 0.001 0.000 0.217 101 A C 1.477 179.065 177.584 0.006 0.000 1.181 101 A CA 1.616 53.513 52.037 -0.233 0.000 0.623 101 A CB -0.772 17.803 19.000 -0.708 0.000 0.818 101 A HN 0.615 nan 8.150 nan 0.000 0.443 102 E N -2.447 117.765 120.200 0.019 0.000 2.868 102 E HA -0.139 4.211 4.350 0.001 0.000 0.278 102 E C -0.883 175.796 176.600 0.133 0.000 1.009 102 E CA 0.525 56.970 56.400 0.076 0.000 0.856 102 E CB -1.511 28.219 29.700 0.051 0.000 1.428 102 E HN 0.315 nan 8.360 nan 0.000 0.423 103 V N 0.765 120.807 119.914 0.214 0.000 2.487 103 V HA 0.377 4.498 4.120 0.001 0.000 0.298 103 V C -2.189 173.913 176.094 0.014 0.000 1.028 103 V CA -1.770 60.603 62.300 0.122 0.000 0.860 103 V CB 1.808 33.692 31.823 0.101 0.000 0.991 103 V HN -0.040 nan 8.190 nan 0.000 0.427 104 P HA 0.163 nan 4.420 nan 0.000 0.266 104 P C -2.159 174.811 177.300 -0.550 0.000 1.215 104 P CA -1.067 61.901 63.100 -0.221 0.000 0.763 104 P CB 0.333 31.941 31.700 -0.154 0.000 0.806 105 P HA -0.218 nan 4.420 nan 0.000 0.216 105 P C 1.284 178.040 177.300 -0.907 0.000 1.154 105 P CA 1.590 63.868 63.100 -1.369 0.000 0.865 105 P CB -0.008 31.113 31.700 -0.965 0.000 0.789 106 E N -1.181 118.730 120.200 -0.482 0.000 2.085 106 E HA -0.187 4.163 4.350 0.001 0.000 0.194 106 E C 1.803 178.233 176.600 -0.282 0.000 0.994 106 E CA 0.917 57.140 56.400 -0.295 0.000 0.801 106 E CB -0.561 29.038 29.700 -0.168 0.000 0.743 106 E HN 0.095 nan 8.360 nan 0.000 0.453 107 L N 0.281 121.319 121.223 -0.307 0.000 2.056 107 L HA -0.132 4.208 4.340 0.001 0.000 0.207 107 L C 2.126 178.787 176.870 -0.348 0.000 1.078 107 L CA 1.391 56.076 54.840 -0.258 0.000 0.749 107 L CB -0.538 41.407 42.059 -0.190 0.000 0.901 107 L HN 0.162 nan 8.230 nan 0.000 0.433 108 L N -1.250 119.654 121.223 -0.531 0.000 2.046 108 L HA -0.198 4.143 4.340 0.001 0.000 0.208 108 L C 2.597 179.347 176.870 -0.199 0.000 1.077 108 L CA 1.304 55.850 54.840 -0.490 0.000 0.747 108 L CB -0.710 40.726 42.059 -1.039 0.000 0.896 108 L HN 0.260 nan 8.230 nan 0.000 0.432 109 A N -0.231 122.414 122.820 -0.292 0.000 1.898 109 A HA -0.124 4.196 4.320 0.001 0.000 0.216 109 A C 2.513 180.074 177.584 -0.039 0.000 1.181 109 A CA 1.515 53.533 52.037 -0.031 0.000 0.620 109 A CB -0.754 18.236 19.000 -0.017 0.000 0.819 109 A HN 0.386 nan 8.150 nan 0.000 0.442 110 A N -0.165 122.596 122.820 -0.098 0.000 1.978 110 A HA 0.156 4.477 4.320 0.001 0.000 0.220 110 A C 2.210 179.706 177.584 -0.148 0.000 1.170 110 A CA 1.867 53.891 52.037 -0.022 0.000 0.636 110 A CB -0.772 18.220 19.000 -0.013 0.000 0.810 110 A HN 1.134 nan 8.150 nan 0.000 0.448 111 A N -1.965 120.515 122.820 -0.568 0.000 2.259 111 A HA 0.428 4.749 4.320 0.001 0.000 0.208 111 A C 1.661 178.996 177.584 -0.414 0.000 1.201 111 A CA 1.130 52.376 52.037 -1.318 0.000 0.824 111 A CB -0.957 17.433 19.000 -1.017 0.000 0.838 111 A HN 1.868 nan 8.150 nan 0.000 0.485 112 G N -2.106 106.671 108.800 -0.039 0.000 2.176 112 G HA2 -0.212 3.749 3.960 0.001 0.000 0.232 112 G HA3 -0.212 3.749 3.960 0.001 0.000 0.232 112 G C -0.107 174.726 174.900 -0.113 0.000 0.986 112 G CA -0.032 45.054 45.100 -0.024 0.000 0.643 112 G HN 0.310 nan 8.290 nan 0.000 0.522 113 F N 1.243 121.245 119.950 0.086 0.000 2.394 113 F HA 0.722 5.249 4.527 0.001 0.000 0.340 113 F C 0.659 176.538 175.800 0.131 0.000 1.105 113 F CA -1.329 56.676 58.000 0.009 0.000 1.124 113 F CB 0.855 39.811 39.000 -0.073 0.000 1.145 113 F HN 0.197 nan 8.300 nan 0.000 0.505 114 F N -0.519 119.531 119.950 0.166 0.000 2.556 114 F HA 0.499 5.027 4.527 0.001 0.000 0.327 114 F C -0.373 175.218 175.800 -0.349 0.000 1.059 114 F CA -1.292 56.626 58.000 -0.136 0.000 0.953 114 F CB 0.749 39.668 39.000 -0.134 0.000 1.227 114 F HN 0.511 nan 8.300 nan 0.000 0.478 115 H N 1.041 119.597 119.070 -0.856 0.000 2.690 115 H HA 0.132 4.689 4.556 0.001 0.000 0.314 115 H C 0.907 176.133 175.328 -0.170 0.000 1.069 115 H CA 0.221 55.856 56.048 -0.688 0.000 1.436 115 H CB 1.659 30.859 29.762 -0.938 0.000 1.462 115 H HN 0.983 nan 8.280 nan 0.000 0.511 116 T N 1.093 115.549 114.554 -0.164 0.000 2.995 116 T HA 0.057 4.407 4.350 0.001 0.000 0.269 116 T C 1.560 175.972 174.700 -0.479 0.000 1.091 116 T CA 0.846 62.831 62.100 -0.192 0.000 1.128 116 T CB 0.100 68.881 68.868 -0.146 0.000 0.891 116 T HN 0.888 nan 8.240 nan 0.000 0.492 117 G N 0.860 109.074 108.800 -0.977 0.000 2.279 117 G HA2 -0.191 3.770 3.960 0.001 0.000 0.223 117 G HA3 -0.191 3.770 3.960 0.001 0.000 0.223 117 G C -0.106 174.564 174.900 -0.382 0.000 1.015 117 G CA -0.050 44.531 45.100 -0.865 0.000 0.621 117 G HN 0.702 nan 8.290 nan 0.000 0.506 118 H N 1.690 120.644 119.070 -0.195 0.000 2.652 118 H HA 0.628 5.185 4.556 0.001 0.000 0.298 118 H C 1.118 176.481 175.328 0.058 0.000 1.076 118 H CA 0.428 56.450 56.048 -0.044 0.000 1.360 118 H CB 1.132 30.877 29.762 -0.028 0.000 1.421 118 H HN 0.561 nan 8.280 nan 0.000 0.464 119 Q N 1.155 121.066 119.800 0.184 0.000 1.669 119 Q HA -0.265 4.076 4.340 0.001 0.000 0.383 119 Q C 0.388 176.476 176.000 0.146 0.000 0.879 119 Q CA 2.165 58.032 55.803 0.107 0.000 0.787 119 Q CB -0.765 28.010 28.738 0.063 0.000 3.896 119 Q HN 0.883 nan 8.270 nan 0.000 0.687 120 D N -0.157 120.279 120.400 0.061 0.000 2.559 120 D HA 0.161 4.801 4.640 0.001 0.000 0.234 120 D C -0.539 176.015 176.300 0.424 0.000 1.226 120 D CA -0.155 53.836 54.000 -0.016 0.000 0.830 120 D CB 0.057 40.686 40.800 -0.285 0.000 1.028 120 D HN 0.235 nan 8.370 nan 0.000 0.492 121 K N 1.166 121.789 120.400 0.371 0.000 2.349 121 K HA 0.282 4.603 4.320 0.001 0.000 0.288 121 K C -0.068 176.708 176.600 0.293 0.000 1.058 121 K CA -0.344 56.117 56.287 0.290 0.000 0.953 121 K CB 1.195 33.785 32.500 0.149 0.000 0.997 121 K HN 0.142 nan 8.250 nan 0.000 0.477 122 V N 1.260 121.293 119.914 0.198 0.000 3.113 122 V HA 0.728 4.848 4.120 0.001 0.000 0.316 122 V C -0.841 175.151 176.094 -0.169 0.000 1.125 122 V CA -1.118 61.156 62.300 -0.043 0.000 1.026 122 V CB 1.949 33.716 31.823 -0.092 0.000 1.080 122 V HN 0.874 nan 8.190 nan 0.000 0.444 123 R N 0.898 121.127 120.500 -0.453 0.000 2.584 123 R HA 0.570 4.910 4.340 0.001 0.000 0.276 123 R C -1.239 174.835 176.300 -0.376 0.000 1.046 123 R CA -0.420 55.381 56.100 -0.497 0.000 0.906 123 R CB 1.771 31.536 30.300 -0.890 0.000 1.215 123 R HN 1.150 nan 8.270 nan 0.000 0.449 124 C N 5.976 125.199 119.300 -0.128 0.000 2.585 124 C HA 0.205 4.666 4.460 0.001 0.000 0.406 124 C C 1.962 177.010 174.990 0.097 0.000 1.312 124 C CA -0.522 58.380 59.018 -0.193 0.000 1.924 124 C CB -0.995 26.540 27.740 -0.342 0.000 2.578 124 C HN 0.897 nan 8.230 nan 0.000 0.580 125 F N 4.504 124.553 119.950 0.165 0.000 2.269 125 F HA 0.023 4.551 4.527 0.001 0.000 0.301 125 F C 1.366 177.303 175.800 0.228 0.000 1.082 125 F CA 1.232 59.391 58.000 0.266 0.000 1.360 125 F CB -0.823 38.161 39.000 -0.027 0.000 1.041 125 F HN 0.585 nan 8.300 nan 0.000 0.512 126 F N 1.418 120.780 119.950 -0.980 0.000 2.188 126 F HA -0.010 4.517 4.527 0.001 0.000 0.289 126 F C 2.540 178.230 175.800 -0.183 0.000 1.082 126 F CA 1.366 58.894 58.000 -0.787 0.000 1.282 126 F CB -0.636 37.823 39.000 -0.901 0.000 1.060 126 F HN 0.220 nan 8.300 nan 0.000 0.493 127 C N -2.314 117.084 119.300 0.164 0.000 2.799 127 C HA 0.231 4.692 4.460 0.001 0.000 0.267 127 C C 1.233 176.284 174.990 0.101 0.000 1.257 127 C CA -0.223 58.894 59.018 0.165 0.000 1.702 127 C CB -1.671 26.208 27.740 0.231 0.000 1.934 127 C HN 0.647 nan 8.230 nan 0.000 0.594 128 Y N 1.357 121.607 120.300 -0.084 0.000 4.798 128 Y HA -0.159 4.391 4.550 0.001 0.000 0.237 128 Y C 1.055 176.814 175.900 -0.236 0.000 1.017 128 Y CA 0.598 58.659 58.100 -0.065 0.000 2.010 128 Y CB -1.492 36.962 38.460 -0.010 0.000 1.582 128 Y HN 0.628 nan 8.280 nan 0.000 0.621 129 G N 0.979 109.461 108.800 -0.531 0.000 2.365 129 G HA2 0.438 4.399 3.960 0.001 0.000 0.249 129 G HA3 0.438 4.399 3.960 0.001 0.000 0.249 129 G C 0.626 175.197 174.900 -0.548 0.000 1.288 129 G CA 0.206 44.537 45.100 -1.283 0.000 0.887 129 G HN 0.791 nan 8.290 nan 0.000 0.524 130 G N 0.631 109.317 108.800 -0.190 0.000 2.356 130 G HA2 0.599 4.560 3.960 0.001 0.000 0.322 130 G HA3 0.599 4.560 3.960 0.001 0.000 0.322 130 G C -0.633 174.336 174.900 0.115 0.000 1.125 130 G CA -0.617 44.466 45.100 -0.030 0.000 0.885 130 G HN 0.626 nan 8.290 nan 0.000 0.467 131 L N 1.135 122.388 121.223 0.049 0.000 2.422 131 L HA 0.628 4.968 4.340 0.001 0.000 0.264 131 L C -0.119 176.766 176.870 0.026 0.000 0.984 131 L CA -0.832 53.943 54.840 -0.109 0.000 0.819 131 L CB 2.536 44.474 42.059 -0.201 0.000 1.330 131 L HN 0.820 nan 8.230 nan 0.000 0.410 132 Q N -0.124 119.541 119.800 -0.225 0.000 2.831 132 Q HA 0.547 4.887 4.340 0.001 0.000 0.322 132 Q C -0.779 175.036 176.000 -0.309 0.000 0.923 132 Q CA -0.789 54.980 55.803 -0.057 0.000 0.767 132 Q CB 2.013 30.748 28.738 -0.005 0.000 1.469 132 Q HN 0.474 nan 8.270 nan 0.000 0.496 133 S N -0.996 114.646 115.700 -0.097 0.000 3.711 133 S HA -0.154 4.317 4.470 0.001 0.000 0.374 133 S C -1.009 173.494 174.600 -0.160 0.000 0.969 133 S CA 0.795 58.924 58.200 -0.118 0.000 1.198 133 S CB -1.895 61.214 63.200 -0.152 0.000 0.903 133 S HN 0.475 nan 8.310 nan 0.000 0.493 134 W N 1.765 123.049 121.300 -0.025 0.000 2.216 134 W HA 0.546 5.207 4.660 0.001 0.000 0.326 134 W C 0.795 177.316 176.519 0.003 0.000 1.319 134 W CA -0.262 57.094 57.345 0.020 0.000 1.213 134 W CB 0.482 30.016 29.460 0.123 0.000 1.171 134 W HN 0.139 nan 8.180 nan 0.000 0.557 135 K N 1.876 122.410 120.400 0.224 0.000 2.375 135 K HA 0.382 4.703 4.320 0.001 0.000 0.249 135 K C -0.252 176.446 176.600 0.164 0.000 0.942 135 K CA -1.416 54.952 56.287 0.136 0.000 0.806 135 K CB 1.824 34.365 32.500 0.068 0.000 1.227 135 K HN 0.301 nan 8.250 nan 0.000 0.430 136 R N 0.676 121.244 120.500 0.114 0.000 2.494 136 R HA -0.085 4.256 4.340 0.001 0.000 0.291 136 R C 0.583 176.947 176.300 0.107 0.000 0.953 136 R CA 2.055 58.217 56.100 0.103 0.000 1.098 136 R CB -0.303 30.038 30.300 0.067 0.000 0.911 136 R HN 0.931 nan 8.270 nan 0.000 0.407 137 G N 3.028 111.899 108.800 0.119 0.000 2.234 137 G HA2 -0.237 3.723 3.960 0.001 0.000 0.235 137 G HA3 -0.237 3.723 3.960 0.001 0.000 0.235 137 G C -0.383 174.610 174.900 0.155 0.000 0.997 137 G CA 0.124 45.294 45.100 0.116 0.000 0.623 137 G HN 0.685 nan 8.290 nan 0.000 0.514 138 D N 1.367 121.890 120.400 0.204 0.000 2.493 138 D HA 0.408 5.049 4.640 0.001 0.000 0.240 138 D C 0.059 176.548 176.300 0.317 0.000 1.142 138 D CA 0.458 54.623 54.000 0.274 0.000 0.872 138 D CB 1.144 42.178 40.800 0.389 0.000 1.173 138 D HN 0.367 nan 8.370 nan 0.000 0.467 139 D N 2.525 123.113 120.400 0.313 0.000 2.359 139 D HA 0.215 4.856 4.640 0.001 0.000 0.230 139 D C -1.799 174.768 176.300 0.446 0.000 1.118 139 D CA -2.027 52.170 54.000 0.328 0.000 0.844 139 D CB 1.525 42.516 40.800 0.317 0.000 1.059 139 D HN -0.055 nan 8.370 nan 0.000 0.493 140 P HA -0.152 nan 4.420 nan 0.000 0.216 140 P C 0.946 178.629 177.300 0.639 0.000 1.157 140 P CA 1.318 64.697 63.100 0.466 0.000 0.880 140 P CB 0.042 31.790 31.700 0.079 0.000 0.791 141 W N -0.603 120.987 121.300 0.484 0.000 2.355 141 W HA -0.173 4.487 4.660 0.001 0.000 0.309 141 W C 2.512 179.410 176.519 0.632 0.000 1.206 141 W CA 1.324 58.943 57.345 0.457 0.000 1.284 141 W CB -1.278 28.248 29.460 0.110 0.000 1.145 141 W HN -0.078 nan 8.180 nan 0.000 0.502 142 T N 0.096 115.158 114.554 0.847 0.000 2.708 142 T HA -0.198 4.153 4.350 0.001 0.000 0.266 142 T C 1.465 176.431 174.700 0.444 0.000 1.037 142 T CA 1.504 63.961 62.100 0.595 0.000 1.146 142 T CB -0.331 68.781 68.868 0.406 0.000 0.865 142 T HN 0.026 nan 8.240 nan 0.000 0.435 143 E N 0.643 121.136 120.200 0.488 0.000 2.085 143 E HA -0.145 4.206 4.350 0.001 0.000 0.194 143 E C 1.947 178.927 176.600 0.635 0.000 0.994 143 E CA 1.234 57.914 56.400 0.467 0.000 0.801 143 E CB -0.578 29.321 29.700 0.332 0.000 0.743 143 E HN 0.691 nan 8.360 nan 0.000 0.453 144 H N 0.011 119.514 119.070 0.723 0.000 2.352 144 H HA -0.106 4.450 4.556 0.001 0.000 0.299 144 H C 1.940 177.604 175.328 0.561 0.000 1.097 144 H CA 1.414 57.953 56.048 0.819 0.000 1.311 144 H CB 0.213 30.478 29.762 0.838 0.000 1.377 144 H HN 0.204 nan 8.280 nan 0.000 0.504 145 A N 0.741 123.930 122.820 0.615 0.000 1.929 145 A HA -0.121 4.199 4.320 0.001 0.000 0.216 145 A C 2.201 179.846 177.584 0.102 0.000 1.176 145 A CA 1.240 53.469 52.037 0.320 0.000 0.628 145 A CB -0.208 18.927 19.000 0.224 0.000 0.816 145 A HN 0.369 nan 8.150 nan 0.000 0.444 146 K N -1.489 118.925 120.400 0.023 0.000 2.032 146 K HA -0.205 4.116 4.320 0.001 0.000 0.209 146 K C 1.788 178.134 176.600 -0.425 0.000 1.048 146 K CA 1.904 58.014 56.287 -0.296 0.000 0.927 146 K CB -0.240 31.961 32.500 -0.498 0.000 0.712 146 K HN 0.748 nan 8.250 nan 0.000 0.441 147 W N -0.864 120.305 121.300 -0.218 0.000 2.640 147 W HA 0.121 4.781 4.660 0.001 0.000 0.271 147 W C 0.328 176.427 176.519 -0.701 0.000 1.218 147 W CA -0.266 56.707 57.345 -0.620 0.000 1.382 147 W CB 0.426 29.238 29.460 -1.080 0.000 1.067 147 W HN -0.130 nan 8.180 nan 0.000 0.590 148 F N 0.571 120.800 119.950 0.464 0.000 2.564 148 F HA 0.338 4.866 4.527 0.001 0.000 0.329 148 F C -1.780 174.207 175.800 0.311 0.000 1.458 148 F CA -2.694 55.541 58.000 0.392 0.000 1.117 148 F CB -0.124 39.154 39.000 0.463 0.000 1.383 148 F HN -0.275 nan 8.300 nan 0.000 0.571 149 P HA -0.145 nan 4.420 nan 0.000 0.222 149 P C 1.324 178.721 177.300 0.162 0.000 1.147 149 P CA 1.320 64.526 63.100 0.176 0.000 0.790 149 P CB 0.201 31.941 31.700 0.067 0.000 0.780 150 S N -1.853 113.965 115.700 0.198 0.000 2.575 150 S HA 0.022 4.493 4.470 0.001 0.000 0.215 150 S C 0.918 175.624 174.600 0.176 0.000 0.966 150 S CA -0.522 57.773 58.200 0.159 0.000 0.911 150 S CB -1.582 61.710 63.200 0.154 0.000 0.780 150 S HN 0.186 nan 8.310 nan 0.000 0.514 151 C N 2.636 122.074 119.300 0.230 0.000 2.638 151 C HA 0.228 4.689 4.460 0.001 0.000 0.410 151 C C 1.755 176.749 174.990 0.007 0.000 1.404 151 C CA -0.077 59.072 59.018 0.218 0.000 1.651 151 C CB -0.712 27.219 27.740 0.319 0.000 2.495 151 C HN 0.706 nan 8.230 nan 0.000 0.606 152 Q N 3.171 122.896 119.800 -0.126 0.000 2.230 152 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 152 Q C 1.539 177.197 176.000 -0.569 0.000 0.963 152 Q CA 1.403 56.997 55.803 -0.348 0.000 0.866 152 Q CB -0.073 28.474 28.738 -0.319 0.000 0.931 152 Q HN 0.980 nan 8.270 nan 0.000 0.452 153 F N 1.228 120.577 119.950 -1.001 0.000 2.146 153 F HA -0.206 4.321 4.527 0.001 0.000 0.298 153 F C 1.829 177.480 175.800 -0.248 0.000 1.096 153 F CA 1.010 58.648 58.000 -0.603 0.000 1.275 153 F CB -0.242 38.481 39.000 -0.462 0.000 1.008 153 F HN 0.078 nan 8.300 nan 0.000 0.480 154 L N 0.478 121.532 121.223 -0.282 0.000 2.042 154 L HA -0.174 4.167 4.340 0.001 0.000 0.210 154 L C 2.049 178.681 176.870 -0.397 0.000 1.076 154 L CA 1.892 56.526 54.840 -0.344 0.000 0.749 154 L CB -0.964 40.914 42.059 -0.303 0.000 0.893 154 L HN 0.268 nan 8.230 nan 0.000 0.432 155 L N -0.778 120.286 121.223 -0.266 0.000 2.056 155 L HA -0.156 4.185 4.340 0.001 0.000 0.207 155 L C 2.827 179.539 176.870 -0.265 0.000 1.078 155 L CA 1.323 56.041 54.840 -0.203 0.000 0.749 155 L CB -0.470 41.519 42.059 -0.117 0.000 0.901 155 L HN 0.224 nan 8.230 nan 0.000 0.433 156 R N -0.831 119.480 120.500 -0.315 0.000 2.092 156 R HA -0.087 4.254 4.340 0.001 0.000 0.231 156 R C 2.426 178.499 176.300 -0.377 0.000 1.119 156 R CA 1.546 57.473 56.100 -0.289 0.000 0.970 156 R CB -0.218 29.933 30.300 -0.248 0.000 0.864 156 R HN 0.294 nan 8.270 nan 0.000 0.440 157 S N 0.303 115.649 115.700 -0.590 0.000 2.377 157 S HA 0.024 4.495 4.470 0.001 0.000 0.223 157 S C 1.536 175.682 174.600 -0.756 0.000 1.030 157 S CA 0.851 58.633 58.200 -0.697 0.000 0.970 157 S CB 0.198 62.806 63.200 -0.987 0.000 0.830 157 S HN 0.148 nan 8.310 nan 0.000 0.473 158 K N 0.473 120.380 120.400 -0.822 0.000 2.360 158 K HA 0.335 4.656 4.320 0.001 0.000 0.196 158 K C 0.891 177.264 176.600 -0.378 0.000 1.049 158 K CA 0.478 56.281 56.287 -0.808 0.000 1.049 158 K CB 0.383 32.208 32.500 -1.124 0.000 0.881 158 K HN 0.385 nan 8.250 nan 0.000 0.542 159 G N 1.658 110.297 108.800 -0.267 0.000 2.733 159 G HA2 -0.255 3.706 3.960 0.001 0.000 0.686 159 G HA3 -0.255 3.706 3.960 0.001 0.000 0.686 159 G C 0.343 175.219 174.900 -0.039 0.000 1.373 159 G CA -0.235 44.785 45.100 -0.133 0.000 0.838 159 G HN 0.138 nan 8.290 nan 0.000 0.588 160 R N 0.188 120.670 120.500 -0.030 0.000 2.103 160 R HA -0.132 4.209 4.340 0.001 0.000 0.242 160 R C 2.087 178.412 176.300 0.042 0.000 1.142 160 R CA 2.201 58.305 56.100 0.006 0.000 0.960 160 R CB -0.238 30.054 30.300 -0.014 0.000 0.858 160 R HN 0.670 nan 8.270 nan 0.000 0.439 161 D N -0.026 120.388 120.400 0.024 0.000 2.097 161 D HA -0.177 4.463 4.640 0.001 0.000 0.195 161 D C 1.538 177.882 176.300 0.073 0.000 0.989 161 D CA 0.950 54.967 54.000 0.027 0.000 0.827 161 D CB -0.439 40.361 40.800 0.000 0.000 0.966 161 D HN 0.092 nan 8.370 nan 0.000 0.456 162 F N 1.560 121.478 119.950 -0.052 0.000 2.065 162 F HA -0.273 4.255 4.527 0.001 0.000 0.298 162 F C 2.183 177.970 175.800 -0.021 0.000 1.112 162 F CA 1.326 59.294 58.000 -0.054 0.000 1.212 162 F CB -0.354 38.573 39.000 -0.123 0.000 0.975 162 F HN -0.186 nan 8.300 nan 0.000 0.476 163 V N 0.170 120.107 119.914 0.038 0.000 2.307 163 V HA -0.321 3.800 4.120 0.001 0.000 0.245 163 V C 2.548 178.586 176.094 -0.094 0.000 1.045 163 V CA 2.263 64.538 62.300 -0.041 0.000 1.024 163 V CB -1.074 30.787 31.823 0.064 0.000 0.651 163 V HN 0.504 nan 8.190 nan 0.000 0.449 164 H N 0.134 119.141 119.070 -0.105 0.000 2.319 164 H HA -0.202 4.355 4.556 0.001 0.000 0.297 164 H C 2.670 177.907 175.328 -0.152 0.000 1.097 164 H CA 2.267 58.250 56.048 -0.107 0.000 1.285 164 H CB -0.140 29.577 29.762 -0.075 0.000 1.368 164 H HN 0.466 nan 8.280 nan 0.000 0.495 165 S N -0.444 115.238 115.700 -0.029 0.000 2.359 165 S HA -0.113 4.357 4.470 0.001 0.000 0.224 165 S C 2.425 176.886 174.600 -0.232 0.000 1.035 165 S CA 1.610 59.745 58.200 -0.108 0.000 1.018 165 S CB -0.610 62.520 63.200 -0.117 0.000 0.876 165 S HN 0.246 nan 8.310 nan 0.000 0.448 166 V N 1.906 121.602 119.914 -0.363 0.000 2.358 166 V HA -0.095 4.025 4.120 0.001 0.000 0.246 166 V C 2.814 178.746 176.094 -0.271 0.000 1.047 166 V CA 1.689 63.780 62.300 -0.348 0.000 1.035 166 V CB -0.718 30.832 31.823 -0.453 0.000 0.658 166 V HN 0.471 nan 8.190 nan 0.000 0.452 167 Q N -0.380 119.253 119.800 -0.277 0.000 2.291 167 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 167 Q C 2.164 177.956 176.000 -0.347 0.000 0.976 167 Q CA 1.222 56.851 55.803 -0.290 0.000 0.875 167 Q CB -0.101 28.467 28.738 -0.283 0.000 0.927 167 Q HN 0.716 nan 8.270 nan 0.000 0.450 168 E N -0.305 119.692 120.200 -0.337 0.000 2.028 168 E HA -0.081 4.270 4.350 0.001 0.000 0.190 168 E C 0.817 177.236 176.600 -0.303 0.000 0.984 168 E CA 1.342 57.548 56.400 -0.323 0.000 0.800 168 E CB 0.265 29.835 29.700 -0.215 0.000 0.758 168 E HN 0.334 nan 8.360 nan 0.000 0.448 169 T N -0.251 114.185 114.554 -0.197 0.000 3.584 169 T HA 0.057 4.408 4.350 0.001 0.000 0.252 169 T C -0.589 174.084 174.700 -0.045 0.000 1.103 169 T CA 0.108 62.148 62.100 -0.100 0.000 0.977 169 T CB -0.682 68.145 68.868 -0.069 0.000 1.044 169 T HN 0.246 nan 8.240 nan 0.000 0.589 170 H N 0.496 119.472 119.070 -0.156 0.000 4.431 170 H HA -0.119 4.438 4.556 0.001 0.000 0.264 170 H C 0.474 175.655 175.328 -0.246 0.000 0.586 170 H CA 0.415 56.354 56.048 -0.180 0.000 0.723 170 H CB -0.739 28.935 29.762 -0.146 0.000 1.080 170 H HN 0.609 nan 8.280 nan 0.000 0.306 171 S N 0.000 115.589 115.700 -0.184 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 57.935 58.200 -0.442 0.000 1.107 171 S CB 0.000 62.907 63.200 -0.488 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517