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 3p6y_1_O DATA FIRST_RESID 81 DATA SEQUENCE IALYIGNLTW WTTDEDLTEA VHSLGVNDIL EIKFFENRAN GQSKGFALVG DATA SEQUENCE VGSEASSKKL MDLLPKRELH GQNPVVTPSN 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 81 I HA 0.000 nan 4.170 nan 0.000 0.288 81 I C 0.000 176.103 176.117 -0.023 0.000 1.063 81 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 81 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 82 A N 6.539 129.342 122.820 -0.028 0.000 2.318 82 A HA 0.940 5.259 4.320 -0.000 0.000 0.324 82 A C -1.321 176.226 177.584 -0.062 0.000 1.170 82 A CA -0.373 51.625 52.037 -0.064 0.000 0.810 82 A CB 1.242 20.191 19.000 -0.086 0.000 1.198 82 A HN 0.462 nan 8.150 nan 0.000 0.484 83 L N 1.539 122.710 121.223 -0.087 0.000 2.354 83 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 83 L C -0.939 175.872 176.870 -0.098 0.000 1.005 83 L CA -0.518 54.300 54.840 -0.037 0.000 0.819 83 L CB 1.360 43.414 42.059 -0.010 0.000 1.311 83 L HN 0.652 nan 8.230 nan 0.000 0.423 84 Y N 2.981 123.301 120.300 0.032 0.000 2.326 84 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 84 Y C 0.126 176.048 175.900 0.036 0.000 1.023 84 Y CA -0.126 58.011 58.100 0.062 0.000 1.143 84 Y CB 1.132 39.615 38.460 0.038 0.000 1.183 84 Y HN 0.300 nan 8.280 nan 0.000 0.485 85 I N 4.202 124.883 120.570 0.186 0.000 2.405 85 I HA 0.415 4.585 4.170 -0.000 0.000 0.280 85 I C 0.557 176.769 176.117 0.158 0.000 1.027 85 I CA -0.294 61.069 61.300 0.104 0.000 1.161 85 I CB 0.793 38.800 38.000 0.012 0.000 1.300 85 I HN 0.733 nan 8.210 nan 0.000 0.463 86 G N 3.016 111.893 108.800 0.128 0.000 2.642 86 G HA2 0.243 4.203 3.960 -0.000 0.000 0.291 86 G HA3 0.243 4.203 3.960 -0.000 0.000 0.291 86 G C 0.256 175.203 174.900 0.079 0.000 1.345 86 G CA -0.519 44.662 45.100 0.135 0.000 1.043 86 G HN 0.676 nan 8.290 nan 0.000 0.528 87 N N -2.041 116.699 118.700 0.066 0.000 2.735 87 N HA -0.153 4.586 4.740 -0.000 0.000 0.248 87 N C -0.270 175.251 175.510 0.018 0.000 1.083 87 N CA 0.472 53.541 53.050 0.032 0.000 0.703 87 N CB -1.447 37.041 38.487 0.003 0.000 1.005 87 N HN 0.453 nan 8.380 nan 0.000 0.550 88 L N 0.013 121.269 121.223 0.054 0.000 2.357 88 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 88 L C 1.483 178.296 176.870 -0.095 0.000 1.080 88 L CA -0.632 54.207 54.840 -0.003 0.000 0.803 88 L CB 1.185 43.298 42.059 0.090 0.000 1.174 88 L HN 0.240 nan 8.230 nan 0.000 0.443 89 T N -2.363 111.975 114.554 -0.359 0.000 2.813 89 T HA 0.032 4.382 4.350 -0.000 0.000 0.297 89 T C 1.082 175.490 174.700 -0.487 0.000 1.036 89 T CA -0.563 61.107 62.100 -0.718 0.000 1.044 89 T CB 0.677 68.418 68.868 -1.878 0.000 0.993 89 T HN 0.785 nan 8.240 nan 0.000 0.535 90 W N 0.298 121.469 121.300 -0.215 0.000 3.077 90 W HA 0.147 4.806 4.660 -0.000 0.000 0.245 90 W C 0.688 177.244 176.519 0.061 0.000 1.316 90 W CA -0.413 56.935 57.345 0.006 0.000 1.537 90 W CB -0.997 28.533 29.460 0.117 0.000 1.131 90 W HN 0.919 nan 8.180 nan 0.000 0.695 91 W N 1.474 122.536 121.300 -0.398 0.000 3.127 91 W HA 0.445 5.105 4.660 -0.000 0.000 0.344 91 W C -0.283 176.054 176.519 -0.304 0.000 1.151 91 W CA -0.804 56.320 57.345 -0.369 0.000 1.765 91 W CB -0.937 28.113 29.460 -0.682 0.000 1.085 91 W HN -0.422 nan 8.180 nan 0.000 0.596 92 T N 3.080 117.374 114.554 -0.433 0.000 2.750 92 T HA 0.164 4.514 4.350 -0.000 0.000 0.286 92 T C 0.946 175.645 174.700 -0.001 0.000 0.911 92 T CA 0.731 62.765 62.100 -0.110 0.000 1.130 92 T CB 0.264 69.114 68.868 -0.030 0.000 0.873 92 T HN 0.254 nan 8.240 nan 0.000 0.536 93 T N 0.032 114.610 114.554 0.040 0.000 2.770 93 T HA 0.417 4.767 4.350 -0.000 0.000 0.281 93 T C 1.583 176.332 174.700 0.082 0.000 0.981 93 T CA -0.069 62.005 62.100 -0.043 0.000 0.955 93 T CB 0.221 69.090 68.868 0.003 0.000 1.060 93 T HN 0.472 nan 8.240 nan 0.000 0.531 94 D N -0.396 120.029 120.400 0.043 0.000 2.117 94 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 94 D C 1.923 178.294 176.300 0.118 0.000 0.982 94 D CA 1.527 55.651 54.000 0.208 0.000 0.828 94 D CB -0.838 40.049 40.800 0.145 0.000 0.967 94 D HN 0.842 nan 8.370 nan 0.000 0.464 95 E N 0.411 120.654 120.200 0.072 0.000 2.051 95 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 95 E C 1.930 178.558 176.600 0.046 0.000 0.991 95 E CA 1.172 57.604 56.400 0.054 0.000 0.799 95 E CB -0.091 29.641 29.700 0.053 0.000 0.748 95 E HN 0.470 nan 8.360 nan 0.000 0.449 96 D N 0.794 121.239 120.400 0.075 0.000 2.116 96 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 96 D C 1.986 178.297 176.300 0.019 0.000 0.998 96 D CA 0.834 54.870 54.000 0.060 0.000 0.836 96 D CB -0.309 40.575 40.800 0.140 0.000 0.951 96 D HN 0.067 nan 8.370 nan 0.000 0.449 97 L N 0.768 122.022 121.223 0.052 0.000 2.005 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 97 L C 2.313 179.134 176.870 -0.081 0.000 1.072 97 L CA 1.694 56.537 54.840 0.006 0.000 0.744 97 L CB -0.950 41.139 42.059 0.050 0.000 0.895 97 L HN -0.002 nan 8.230 nan 0.000 0.433 98 T N -0.476 114.016 114.554 -0.103 0.000 2.665 98 T HA -0.230 4.119 4.350 -0.000 0.000 0.268 98 T C 1.956 176.402 174.700 -0.424 0.000 1.035 98 T CA 1.796 63.719 62.100 -0.295 0.000 1.151 98 T CB -0.857 67.895 68.868 -0.193 0.000 0.862 98 T HN 0.601 nan 8.240 nan 0.000 0.438 99 E N 1.307 121.415 120.200 -0.154 0.000 2.110 99 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 99 E C 2.390 178.962 176.600 -0.046 0.000 0.988 99 E CA 1.420 57.794 56.400 -0.044 0.000 0.804 99 E CB -1.133 28.574 29.700 0.013 0.000 0.745 99 E HN 0.676 nan 8.360 nan 0.000 0.458 100 A N 0.357 123.136 122.820 -0.069 0.000 1.902 100 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 100 A C 2.717 180.271 177.584 -0.050 0.000 1.181 100 A CA 1.784 53.789 52.037 -0.052 0.000 0.623 100 A CB -0.467 18.500 19.000 -0.056 0.000 0.818 100 A HN 0.463 nan 8.150 nan 0.000 0.443 101 V N -0.382 119.471 119.914 -0.101 0.000 2.358 101 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 101 V C 2.230 178.323 176.094 -0.002 0.000 1.047 101 V CA 2.199 64.449 62.300 -0.082 0.000 1.035 101 V CB -1.244 30.497 31.823 -0.136 0.000 0.658 101 V HN 0.744 nan 8.190 nan 0.000 0.452 102 H N 0.171 119.240 119.070 -0.001 0.000 2.421 102 H HA -0.074 4.481 4.556 -0.000 0.000 0.298 102 H C 2.479 177.805 175.328 -0.003 0.000 1.087 102 H CA 1.056 57.103 56.048 -0.001 0.000 1.330 102 H CB -0.029 29.734 29.762 0.001 0.000 1.388 102 H HN 0.565 nan 8.280 nan 0.000 0.526 103 S N 0.913 116.678 115.700 0.108 0.000 2.474 103 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 103 S C 1.949 176.571 174.600 0.037 0.000 0.997 103 S CA 0.658 58.892 58.200 0.056 0.000 0.949 103 S CB -0.263 62.955 63.200 0.029 0.000 0.766 103 S HN 0.234 nan 8.310 nan 0.000 0.517 104 L N -0.561 120.683 121.223 0.036 0.000 2.509 104 L HA 0.253 4.592 4.340 -0.000 0.000 0.222 104 L C 1.809 178.696 176.870 0.028 0.000 1.123 104 L CA 0.554 55.407 54.840 0.023 0.000 0.856 104 L CB 0.115 42.181 42.059 0.013 0.000 0.985 104 L HN 0.519 nan 8.230 nan 0.000 0.456 105 G N -0.333 108.493 108.800 0.044 0.000 2.184 105 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 105 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 105 G C 0.183 175.110 174.900 0.045 0.000 0.995 105 G CA -0.205 44.916 45.100 0.036 0.000 0.651 105 G HN 0.032 nan 8.290 nan 0.000 0.511 106 V N 2.191 122.143 119.914 0.064 0.000 2.405 106 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 106 V C 0.758 176.932 176.094 0.135 0.000 1.048 106 V CA 0.064 62.406 62.300 0.070 0.000 0.966 106 V CB 1.180 33.032 31.823 0.048 0.000 1.015 106 V HN 0.335 nan 8.190 nan 0.000 0.477 107 N N 2.979 121.730 118.700 0.085 0.000 2.184 107 N HA 0.075 4.815 4.740 -0.000 0.000 0.206 107 N C 0.976 176.523 175.510 0.063 0.000 1.151 107 N CA 0.804 53.898 53.050 0.074 0.000 0.878 107 N CB 0.766 39.248 38.487 -0.009 0.000 1.014 107 N HN 0.831 nan 8.380 nan 0.000 0.512 108 D N 0.720 121.152 120.400 0.053 0.000 2.561 108 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 108 D C 0.518 176.837 176.300 0.032 0.000 1.198 108 D CA -0.287 53.732 54.000 0.033 0.000 0.826 108 D CB -0.512 40.299 40.800 0.018 0.000 0.992 108 D HN 0.127 nan 8.370 nan 0.000 0.490 109 I N 0.722 121.325 120.570 0.055 0.000 2.587 109 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 109 I C 0.881 177.011 176.117 0.021 0.000 1.134 109 I CA -0.377 60.943 61.300 0.033 0.000 1.410 109 I CB 1.573 39.598 38.000 0.041 0.000 1.392 109 I HN 0.190 nan 8.210 nan 0.000 0.545 110 L N 5.643 126.866 121.223 -0.000 0.000 2.286 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.203 110 L C 1.009 177.871 176.870 -0.013 0.000 1.068 110 L CA 1.079 55.916 54.840 -0.005 0.000 0.811 110 L CB -0.837 41.214 42.059 -0.013 0.000 0.989 110 L HN 0.741 nan 8.230 nan 0.000 0.467 111 E N -0.655 119.528 120.200 -0.029 0.000 2.375 111 E HA 0.662 5.012 4.350 -0.000 0.000 0.280 111 E C -1.350 175.211 176.600 -0.064 0.000 0.972 111 E CA -0.470 55.906 56.400 -0.040 0.000 0.782 111 E CB 1.003 30.674 29.700 -0.048 0.000 1.229 111 E HN 0.069 nan 8.360 nan 0.000 0.439 112 I N 1.095 121.629 120.570 -0.061 0.000 2.439 112 I HA 0.499 4.669 4.170 -0.000 0.000 0.283 112 I C -0.349 175.705 176.117 -0.104 0.000 1.023 112 I CA -1.133 60.107 61.300 -0.100 0.000 1.100 112 I CB 2.115 40.084 38.000 -0.052 0.000 1.238 112 I HN 0.276 nan 8.210 nan 0.000 0.445 113 K N 7.091 127.366 120.400 -0.208 0.000 2.449 113 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 113 K C -1.057 175.307 176.600 -0.393 0.000 0.989 113 K CA -0.455 55.679 56.287 -0.255 0.000 0.916 113 K CB 0.583 32.892 32.500 -0.320 0.000 1.136 113 K HN 0.345 nan 8.250 nan 0.000 0.439 114 F N 2.907 122.693 119.950 -0.274 0.000 2.429 114 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 114 F C 0.468 176.016 175.800 -0.420 0.000 1.109 114 F CA -0.474 57.383 58.000 -0.238 0.000 1.232 114 F CB 0.686 39.615 39.000 -0.118 0.000 1.157 114 F HN 0.510 nan 8.300 nan 0.000 0.564 115 F N 2.673 122.536 119.950 -0.146 0.000 2.391 115 F HA 0.300 4.827 4.527 -0.000 0.000 0.359 115 F C 0.213 175.931 175.800 -0.137 0.000 1.122 115 F CA -0.581 57.261 58.000 -0.263 0.000 1.120 115 F CB 0.636 39.194 39.000 -0.736 0.000 1.142 115 F HN 0.389 nan 8.300 nan 0.000 0.483 116 E N 1.723 121.968 120.200 0.076 0.000 2.256 116 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 116 E C -1.213 175.426 176.600 0.066 0.000 0.892 116 E CA -1.226 55.213 56.400 0.065 0.000 0.775 116 E CB 1.862 31.581 29.700 0.031 0.000 1.207 116 E HN 0.315 nan 8.360 nan 0.000 0.420 117 N N 1.967 120.701 118.700 0.056 0.000 2.416 117 N HA -0.032 4.707 4.740 -0.000 0.000 0.265 117 N C 0.688 176.213 175.510 0.024 0.000 1.195 117 N CA 0.091 53.167 53.050 0.044 0.000 0.943 117 N CB 0.809 39.314 38.487 0.030 0.000 1.115 117 N HN 0.655 nan 8.380 nan 0.000 0.481 118 R N 3.795 124.312 120.500 0.028 0.000 2.152 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 118 R C 1.526 177.830 176.300 0.007 0.000 1.117 118 R CA 1.594 57.704 56.100 0.017 0.000 0.981 118 R CB -0.088 30.225 30.300 0.022 0.000 0.870 118 R HN 0.634 nan 8.270 nan 0.000 0.451 119 A N 1.340 124.163 122.820 0.005 0.000 1.898 119 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 119 A C 1.531 179.107 177.584 -0.013 0.000 1.181 119 A CA 1.668 53.704 52.037 -0.003 0.000 0.620 119 A CB -0.352 18.646 19.000 -0.003 0.000 0.819 119 A HN 0.697 nan 8.150 nan 0.000 0.442 120 N N -3.292 115.397 118.700 -0.019 0.000 2.159 120 N HA 0.279 5.019 4.740 -0.000 0.000 0.217 120 N C 0.927 176.418 175.510 -0.033 0.000 1.223 120 N CA 1.157 54.188 53.050 -0.033 0.000 0.896 120 N CB 0.107 38.562 38.487 -0.052 0.000 1.064 120 N HN 0.832 nan 8.380 nan 0.000 0.518 121 G N 0.135 108.923 108.800 -0.020 0.000 2.199 121 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.254 121 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.254 121 G C -0.202 174.691 174.900 -0.011 0.000 0.982 121 G CA 0.330 45.420 45.100 -0.015 0.000 0.632 121 G HN 0.674 nan 8.290 nan 0.000 0.529 122 Q N 1.321 121.109 119.800 -0.020 0.000 2.337 122 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 122 Q C 0.845 176.877 176.000 0.052 0.000 1.002 122 Q CA 0.510 56.308 55.803 -0.008 0.000 0.888 122 Q CB 0.576 29.260 28.738 -0.090 0.000 1.222 122 Q HN 0.577 nan 8.270 nan 0.000 0.400 123 S N 3.364 119.128 115.700 0.108 0.000 2.549 123 S HA 0.016 4.485 4.470 -0.000 0.000 0.286 123 S C 0.596 175.311 174.600 0.191 0.000 1.314 123 S CA 0.066 58.359 58.200 0.154 0.000 1.062 123 S CB 0.580 63.884 63.200 0.173 0.000 0.865 123 S HN 0.720 nan 8.310 nan 0.000 0.498 124 K N 3.151 123.649 120.400 0.162 0.000 2.525 124 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 124 K C 1.348 178.133 176.600 0.309 0.000 1.029 124 K CA 0.550 56.958 56.287 0.201 0.000 1.029 124 K CB -0.238 32.359 32.500 0.162 0.000 0.814 124 K HN 1.026 nan 8.250 nan 0.000 0.503 125 G N 1.684 110.653 108.800 0.282 0.000 2.141 125 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 125 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 125 G C -0.199 174.927 174.900 0.376 0.000 0.982 125 G CA 0.262 45.538 45.100 0.294 0.000 0.662 125 G HN 0.340 nan 8.290 nan 0.000 0.527 126 F N -1.614 118.443 119.950 0.179 0.000 2.631 126 F HA 0.916 5.443 4.527 -0.000 0.000 0.308 126 F C -0.347 175.577 175.800 0.206 0.000 1.097 126 F CA -1.492 56.586 58.000 0.130 0.000 0.952 126 F CB 0.990 40.036 39.000 0.076 0.000 1.307 126 F HN 0.802 nan 8.300 nan 0.000 0.450 127 A N 2.139 125.024 122.820 0.108 0.000 2.485 127 A HA 0.850 5.170 4.320 -0.000 0.000 0.292 127 A C -2.288 175.358 177.584 0.104 0.000 1.147 127 A CA -0.919 51.058 52.037 -0.101 0.000 0.750 127 A CB 1.799 20.325 19.000 -0.791 0.000 1.331 127 A HN 1.027 nan 8.150 nan 0.000 0.419 128 L N 1.233 122.447 121.223 -0.015 0.000 2.305 128 L HA 0.671 5.010 4.340 -0.000 0.000 0.284 128 L C -1.053 175.701 176.870 -0.193 0.000 1.013 128 L CA -0.253 54.500 54.840 -0.146 0.000 0.819 128 L CB 1.387 43.372 42.059 -0.122 0.000 1.227 128 L HN 0.414 nan 8.230 nan 0.000 0.417 129 V N 4.134 123.943 119.914 -0.176 0.000 2.495 129 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 129 V C 0.397 176.428 176.094 -0.105 0.000 1.031 129 V CA -0.509 61.711 62.300 -0.133 0.000 0.871 129 V CB 1.698 33.453 31.823 -0.113 0.000 0.988 129 V HN 0.860 nan 8.190 nan 0.000 0.432 130 G N 3.230 111.981 108.800 -0.081 0.000 2.417 130 G HA2 0.644 4.604 3.960 -0.000 0.000 0.320 130 G HA3 0.644 4.604 3.960 -0.000 0.000 0.320 130 G C -0.619 174.260 174.900 -0.035 0.000 1.204 130 G CA -0.425 44.640 45.100 -0.057 0.000 0.923 130 G HN 0.880 nan 8.290 nan 0.000 0.466 131 V N 0.839 120.738 119.914 -0.025 0.000 2.994 131 V HA 0.933 5.053 4.120 -0.000 0.000 0.318 131 V C 0.903 176.993 176.094 -0.007 0.000 1.085 131 V CA -0.241 62.053 62.300 -0.011 0.000 0.998 131 V CB 1.970 33.789 31.823 -0.006 0.000 1.063 131 V HN 0.729 nan 8.190 nan 0.000 0.447 132 G N 0.560 109.360 108.800 -0.000 0.000 3.126 132 G HA2 0.431 4.391 3.960 -0.000 0.000 0.224 132 G HA3 0.431 4.391 3.960 -0.000 0.000 0.224 132 G C 0.348 175.249 174.900 0.002 0.000 1.142 132 G CA 0.370 45.470 45.100 0.000 0.000 0.759 132 G HN 0.757 nan 8.290 nan 0.000 0.550 133 S N -1.536 114.165 115.700 0.002 0.000 2.599 133 S HA 0.561 5.031 4.470 -0.000 0.000 0.294 133 S C 0.938 175.539 174.600 0.002 0.000 1.094 133 S CA 0.104 58.306 58.200 0.003 0.000 0.931 133 S CB 1.866 65.069 63.200 0.005 0.000 1.093 133 S HN 0.305 nan 8.310 nan 0.000 0.488 134 E N 0.971 121.173 120.200 0.003 0.000 2.112 134 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 134 E C 2.034 178.636 176.600 0.003 0.000 0.979 134 E CA 1.316 57.718 56.400 0.003 0.000 0.814 134 E CB -0.887 28.815 29.700 0.003 0.000 0.762 134 E HN 0.743 nan 8.360 nan 0.000 0.460 135 A N 0.932 123.754 122.820 0.004 0.000 1.902 135 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 135 A C 2.910 180.497 177.584 0.005 0.000 1.181 135 A CA 2.720 54.759 52.037 0.004 0.000 0.623 135 A CB -0.927 18.076 19.000 0.004 0.000 0.818 135 A HN 0.829 nan 8.150 nan 0.000 0.443 136 S N -0.339 115.365 115.700 0.006 0.000 2.383 136 S HA 0.073 4.543 4.470 -0.000 0.000 0.227 136 S C 2.299 176.901 174.600 0.004 0.000 1.026 136 S CA 2.140 60.345 58.200 0.008 0.000 0.981 136 S CB -0.812 62.394 63.200 0.010 0.000 0.818 136 S HN 0.886 nan 8.310 nan 0.000 0.472 137 S N 1.088 116.789 115.700 0.003 0.000 2.368 137 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 137 S C 1.981 176.583 174.600 0.003 0.000 1.029 137 S CA 1.819 60.020 58.200 0.002 0.000 0.988 137 S CB -0.309 62.893 63.200 0.002 0.000 0.838 137 S HN 0.596 nan 8.310 nan 0.000 0.462 138 K N 0.669 121.071 120.400 0.004 0.000 2.097 138 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 138 K C 2.031 178.632 176.600 0.003 0.000 1.050 138 K CA 1.183 57.472 56.287 0.003 0.000 0.938 138 K CB -0.071 32.430 32.500 0.003 0.000 0.718 138 K HN 0.377 nan 8.250 nan 0.000 0.442 139 K N 0.189 120.591 120.400 0.003 0.000 2.097 139 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 139 K C 1.925 178.526 176.600 0.002 0.000 1.050 139 K CA 0.742 57.031 56.287 0.003 0.000 0.938 139 K CB -0.018 32.486 32.500 0.006 0.000 0.718 139 K HN 0.049 nan 8.250 nan 0.000 0.442 140 L N 0.693 121.917 121.223 0.001 0.000 2.217 140 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 140 L C 1.921 178.791 176.870 -0.001 0.000 1.107 140 L CA 1.479 56.317 54.840 -0.003 0.000 0.783 140 L CB -0.106 41.950 42.059 -0.006 0.000 0.919 140 L HN 0.213 nan 8.230 nan 0.000 0.442 141 M N -1.532 118.069 119.600 0.002 0.000 2.435 141 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 141 M C 1.976 178.276 176.300 0.001 0.000 1.104 141 M CA 1.332 56.634 55.300 0.004 0.000 1.140 141 M CB -0.552 32.052 32.600 0.006 0.000 1.372 141 M HN 0.427 nan 8.290 nan 0.000 0.456 142 D N 0.337 120.737 120.400 0.000 0.000 2.290 142 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 142 D C 1.815 178.114 176.300 -0.002 0.000 0.967 142 D CA 0.470 54.470 54.000 -0.001 0.000 0.893 142 D CB -0.374 40.425 40.800 -0.000 0.000 1.037 142 D HN 0.277 nan 8.370 nan 0.000 0.477 143 L N -0.666 120.556 121.223 -0.002 0.000 2.209 143 L HA 0.147 4.486 4.340 -0.000 0.000 0.207 143 L C 2.598 179.465 176.870 -0.006 0.000 1.094 143 L CA 0.253 55.091 54.840 -0.003 0.000 0.790 143 L CB 0.037 42.095 42.059 -0.001 0.000 0.932 143 L HN 0.203 nan 8.230 nan 0.000 0.447 144 L N 1.073 122.292 121.223 -0.007 0.000 2.027 144 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 144 L C -0.530 176.333 176.870 -0.011 0.000 1.074 144 L CA 1.935 56.768 54.840 -0.011 0.000 0.745 144 L CB -1.288 40.764 42.059 -0.012 0.000 0.898 144 L HN 0.053 nan 8.230 nan 0.000 0.433 145 P HA -0.130 nan 4.420 nan 0.000 0.225 145 P C 1.383 178.677 177.300 -0.009 0.000 1.148 145 P CA 0.972 64.067 63.100 -0.008 0.000 0.779 145 P CB 0.005 31.701 31.700 -0.007 0.000 0.780 146 K N -1.766 118.629 120.400 -0.008 0.000 2.365 146 K HA 0.148 4.467 4.320 -0.000 0.000 0.197 146 K C 1.423 178.017 176.600 -0.010 0.000 1.042 146 K CA 0.843 57.125 56.287 -0.008 0.000 0.987 146 K CB -0.825 31.671 32.500 -0.006 0.000 0.779 146 K HN 0.223 nan 8.250 nan 0.000 0.484 147 R N 1.629 122.121 120.500 -0.014 0.000 2.598 147 R HA 0.429 4.769 4.340 -0.000 0.000 0.279 147 R C -0.121 176.164 176.300 -0.024 0.000 0.984 147 R CA -0.741 55.348 56.100 -0.019 0.000 0.999 147 R CB 0.376 30.663 30.300 -0.022 0.000 1.114 147 R HN 0.353 nan 8.270 nan 0.000 0.493 148 E N 1.901 122.083 120.200 -0.029 0.000 2.231 148 E HA 0.387 4.737 4.350 -0.000 0.000 0.277 148 E C -1.318 175.243 176.600 -0.065 0.000 0.999 148 E CA -0.460 55.919 56.400 -0.035 0.000 0.827 148 E CB 1.359 31.046 29.700 -0.022 0.000 1.101 148 E HN 0.499 nan 8.360 nan 0.000 0.393 149 L N 4.937 126.115 121.223 -0.075 0.000 2.377 149 L HA 0.250 4.590 4.340 -0.000 0.000 0.270 149 L C -0.345 176.464 176.870 -0.101 0.000 0.991 149 L CA -0.685 54.071 54.840 -0.140 0.000 0.851 149 L CB 0.753 42.751 42.059 -0.101 0.000 1.218 149 L HN 0.711 nan 8.230 nan 0.000 0.420 150 H N 2.628 121.679 119.070 -0.032 0.000 2.713 150 H HA -0.195 4.361 4.556 -0.000 0.000 0.311 150 H C 1.260 176.598 175.328 0.017 0.000 1.175 150 H CA 0.997 57.054 56.048 0.015 0.000 1.143 150 H CB -0.992 28.721 29.762 -0.081 0.000 1.434 150 H HN 1.067 nan 8.280 nan 0.000 0.418 151 G N -0.096 108.752 108.800 0.080 0.000 2.159 151 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 151 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 151 G C 0.044 174.960 174.900 0.026 0.000 0.977 151 G CA 0.543 45.681 45.100 0.064 0.000 0.652 151 G HN 0.566 nan 8.290 nan 0.000 0.531 152 Q N -0.067 119.729 119.800 -0.007 0.000 2.285 152 Q HA 0.304 4.643 4.340 -0.000 0.000 0.269 152 Q C -0.470 175.514 176.000 -0.027 0.000 1.030 152 Q CA -0.624 55.165 55.803 -0.023 0.000 0.788 152 Q CB 1.264 29.970 28.738 -0.054 0.000 1.266 152 Q HN 0.470 nan 8.270 nan 0.000 0.438 153 N N 3.549 122.239 118.700 -0.017 0.000 2.497 153 N HA 0.203 4.943 4.740 -0.000 0.000 0.268 153 N C -2.451 173.050 175.510 -0.015 0.000 1.171 153 N CA -1.318 51.722 53.050 -0.016 0.000 0.948 153 N CB 0.653 39.134 38.487 -0.011 0.000 1.069 153 N HN 0.162 nan 8.380 nan 0.000 0.460 154 P HA 0.105 nan 4.420 nan 0.000 0.274 154 P C -0.822 176.477 177.300 -0.002 0.000 1.231 154 P CA -0.283 62.814 63.100 -0.004 0.000 0.790 154 P CB 0.890 32.587 31.700 -0.005 0.000 0.951 155 V N 3.181 123.097 119.914 0.003 0.000 2.334 155 V HA 0.200 4.320 4.120 -0.000 0.000 0.281 155 V C -0.020 176.082 176.094 0.012 0.000 1.016 155 V CA -0.584 61.714 62.300 -0.003 0.000 0.832 155 V CB 1.593 33.403 31.823 -0.022 0.000 0.999 155 V HN 0.220 nan 8.190 nan 0.000 0.439 156 V N 4.384 124.306 119.914 0.014 0.000 2.383 156 V HA 0.520 4.640 4.120 -0.000 0.000 0.275 156 V C 0.367 176.482 176.094 0.033 0.000 1.036 156 V CA -0.041 62.277 62.300 0.031 0.000 0.889 156 V CB 1.559 33.394 31.823 0.020 0.000 0.985 156 V HN 0.895 nan 8.190 nan 0.000 0.459 157 T N 7.231 121.827 114.554 0.070 0.000 2.861 157 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 157 T C -2.751 172.026 174.700 0.128 0.000 1.003 157 T CA -1.228 60.910 62.100 0.064 0.000 0.977 157 T CB 2.340 71.213 68.868 0.008 0.000 0.996 157 T HN 0.387 nan 8.240 nan 0.000 0.448 158 P HA 0.209 nan 4.420 nan 0.000 0.272 158 P C -0.087 177.318 177.300 0.175 0.000 1.223 158 P CA -0.511 62.649 63.100 0.101 0.000 0.784 158 P CB 0.358 32.090 31.700 0.054 0.000 0.923 159 S N 2.438 118.241 115.700 0.173 0.000 2.580 159 S HA 0.242 4.712 4.470 -0.000 0.000 0.266 159 S C 0.262 174.946 174.600 0.140 0.000 1.354 159 S CA 0.124 58.459 58.200 0.224 0.000 1.008 159 S CB -0.263 63.004 63.200 0.111 0.000 0.898 159 S HN 0.639 nan 8.310 nan 0.000 0.555 160 N N 0.000 118.783 118.700 0.139 0.000 1.763 160 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 160 N CA 0.000 53.093 53.050 0.071 0.000 0.885 160 N CB 0.000 38.513 38.487 0.043 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667