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 2p3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKVGGQLK EALLDTGADD TVLEDIALPG KWKPKMIGGI DATA SEQUENCE GGFIKVKQYE NVSLEIXGHK AIGTVLVGPT PVNIIGRNML TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.317 121.129 119.800 0.021 0.000 2.390 2 Q HA 0.501 4.868 4.340 0.045 0.000 0.249 2 Q C -0.718 175.301 176.000 0.030 0.000 0.996 2 Q CA -0.495 55.322 55.803 0.022 0.000 0.899 2 Q CB 0.368 29.124 28.738 0.030 0.000 1.216 2 Q HN 0.350 nan 8.270 nan 0.000 0.465 3 I N 4.525 125.107 120.570 0.022 0.000 2.312 3 I HA 0.150 4.347 4.170 0.045 0.000 0.291 3 I C 0.909 177.045 176.117 0.031 0.000 1.031 3 I CA -0.473 60.844 61.300 0.028 0.000 1.293 3 I CB 1.094 39.101 38.000 0.011 0.000 1.403 3 I HN 0.640 nan 8.210 nan 0.000 0.484 4 T N 3.740 118.335 114.554 0.069 0.000 2.698 4 T HA 0.361 4.738 4.350 0.045 0.000 0.295 4 T C 0.442 175.127 174.700 -0.025 0.000 1.007 4 T CA -0.409 61.724 62.100 0.055 0.000 0.980 4 T CB 0.978 69.989 68.868 0.238 0.000 1.036 4 T HN 0.488 nan 8.240 nan 0.000 0.526 5 L N -0.401 120.688 121.223 -0.224 0.000 3.202 5 L HA 0.343 4.710 4.340 0.045 0.000 0.278 5 L C 0.926 177.624 176.870 -0.287 0.000 1.268 5 L CA -0.562 54.138 54.840 -0.233 0.000 1.034 5 L CB -0.111 41.797 42.059 -0.250 0.000 1.407 5 L HN 0.753 nan 8.230 nan 0.000 0.581 6 W N 0.181 121.478 121.300 -0.005 0.000 2.388 6 W HA -0.029 4.658 4.660 0.046 0.000 0.294 6 W C 1.564 178.079 176.519 -0.007 0.000 1.212 6 W CA 0.575 57.916 57.345 -0.006 0.000 1.271 6 W CB 0.312 29.770 29.460 -0.004 0.000 1.126 6 W HN -0.097 nan 8.180 nan 0.000 0.535 7 K N 0.558 121.067 120.400 0.181 0.000 2.281 7 K HA 0.323 4.670 4.320 0.045 0.000 0.242 7 K C -0.256 176.370 176.600 0.043 0.000 0.971 7 K CA -1.052 55.295 56.287 0.100 0.000 0.834 7 K CB 1.279 33.836 32.500 0.096 0.000 1.181 7 K HN -0.192 nan 8.250 nan 0.000 0.435 8 R N 2.186 122.701 120.500 0.025 0.000 2.583 8 R HA -0.023 4.344 4.340 0.045 0.000 0.274 8 R C -1.814 174.490 176.300 0.007 0.000 0.998 8 R CA -0.748 55.355 56.100 0.005 0.000 1.081 8 R CB 0.162 30.464 30.300 0.003 0.000 0.940 8 R HN 0.270 nan 8.270 nan 0.000 0.413 9 P HA 0.032 nan 4.420 nan 0.000 0.237 9 P C -0.678 176.621 177.300 -0.002 0.000 1.788 9 P CA 0.258 63.356 63.100 -0.002 0.000 1.061 9 P CB 0.043 31.734 31.700 -0.014 0.000 1.967 10 L N 2.672 123.898 121.223 0.004 0.000 2.326 10 L HA 0.391 4.758 4.340 0.045 0.000 0.278 10 L C 0.929 177.803 176.870 0.006 0.000 1.092 10 L CA -0.674 54.168 54.840 0.003 0.000 0.810 10 L CB 1.335 43.397 42.059 0.005 0.000 1.153 10 L HN 0.103 nan 8.230 nan 0.000 0.439 11 V N -0.694 119.222 119.914 0.004 0.000 3.001 11 V HA 0.574 4.721 4.120 0.045 0.000 0.314 11 V C -0.012 176.087 176.094 0.008 0.000 1.099 11 V CA -0.719 61.586 62.300 0.008 0.000 0.989 11 V CB 1.775 33.603 31.823 0.008 0.000 1.040 11 V HN 0.642 nan 8.190 nan 0.000 0.434 12 T N 4.473 119.035 114.554 0.013 0.000 2.832 12 T HA 0.623 5.000 4.350 0.045 0.000 0.296 12 T C 0.037 174.745 174.700 0.013 0.000 0.968 12 T CA 0.203 62.310 62.100 0.011 0.000 1.107 12 T CB 0.331 69.206 68.868 0.012 0.000 0.916 12 T HN 0.920 nan 8.240 nan 0.000 0.517 13 I N -0.168 120.405 120.570 0.006 0.000 2.846 13 I HA 0.779 4.976 4.170 0.045 0.000 0.307 13 I C -0.600 175.517 176.117 0.001 0.000 1.053 13 I CA -1.264 60.040 61.300 0.006 0.000 1.050 13 I CB 2.143 40.144 38.000 0.001 0.000 1.239 13 I HN 0.366 nan 8.210 nan 0.000 0.439 14 K N 4.110 124.511 120.400 0.002 0.000 2.376 14 K HA 0.740 5.087 4.320 0.045 0.000 0.257 14 K C -2.046 174.549 176.600 -0.009 0.000 0.939 14 K CA -0.727 55.558 56.287 -0.004 0.000 0.809 14 K CB 2.337 34.836 32.500 -0.001 0.000 1.121 14 K HN 0.653 nan 8.250 nan 0.000 0.425 15 V N 3.547 123.450 119.914 -0.019 0.000 2.777 15 V HA 0.535 4.682 4.120 0.045 0.000 0.306 15 V C 0.192 176.263 176.094 -0.039 0.000 1.112 15 V CA 0.518 62.801 62.300 -0.030 0.000 0.917 15 V CB 1.462 33.261 31.823 -0.041 0.000 1.018 15 V HN 1.008 nan 8.190 nan 0.000 0.426 16 G N 4.345 113.121 108.800 -0.039 0.000 2.321 16 G HA2 0.029 4.016 3.960 0.045 0.000 0.287 16 G HA3 0.029 4.016 3.960 0.045 0.000 0.287 16 G C 1.524 176.407 174.900 -0.028 0.000 1.018 16 G CA 1.326 46.402 45.100 -0.040 0.000 0.855 16 G HN 2.689 nan 8.290 nan 0.000 0.507 17 G N -2.209 106.579 108.800 -0.019 0.000 2.205 17 G HA2 -0.255 3.732 3.960 0.045 0.000 0.261 17 G HA3 -0.255 3.732 3.960 0.045 0.000 0.261 17 G C 0.283 175.173 174.900 -0.016 0.000 0.980 17 G CA 1.124 46.215 45.100 -0.015 0.000 0.632 17 G HN 1.164 nan 8.290 nan 0.000 0.533 18 Q N -0.411 119.376 119.800 -0.022 0.000 2.266 18 Q HA 0.735 5.102 4.340 0.045 0.000 0.261 18 Q C -0.019 175.970 176.000 -0.018 0.000 0.985 18 Q CA -0.750 55.040 55.803 -0.022 0.000 0.873 18 Q CB 1.877 30.598 28.738 -0.029 0.000 1.306 18 Q HN 0.314 nan 8.270 nan 0.000 0.447 19 L N 2.355 123.569 121.223 -0.015 0.000 2.282 19 L HA 0.520 4.887 4.340 0.045 0.000 0.288 19 L C -0.187 176.675 176.870 -0.013 0.000 1.033 19 L CA -0.624 54.210 54.840 -0.011 0.000 0.807 19 L CB 0.604 42.659 42.059 -0.007 0.000 1.209 19 L HN 0.367 nan 8.230 nan 0.000 0.423 20 K N 2.217 122.610 120.400 -0.012 0.000 2.444 20 K HA 0.501 4.848 4.320 0.045 0.000 0.252 20 K C -1.074 175.521 176.600 -0.009 0.000 0.993 20 K CA -0.888 55.391 56.287 -0.014 0.000 0.847 20 K CB 2.605 35.093 32.500 -0.021 0.000 1.340 20 K HN 0.389 nan 8.250 nan 0.000 0.446 21 E N 0.184 120.379 120.200 -0.009 0.000 2.214 21 E HA 0.679 5.056 4.350 0.045 0.000 0.274 21 E C -1.437 175.158 176.600 -0.008 0.000 0.977 21 E CA -0.537 55.860 56.400 -0.005 0.000 0.827 21 E CB 1.503 31.200 29.700 -0.004 0.000 1.130 21 E HN 0.627 nan 8.360 nan 0.000 0.394 22 A N 3.113 125.930 122.820 -0.006 0.000 2.594 22 A HA 0.559 4.906 4.320 0.045 0.000 0.295 22 A C -1.917 175.663 177.584 -0.007 0.000 1.071 22 A CA -0.775 51.257 52.037 -0.008 0.000 0.685 22 A CB 1.096 20.091 19.000 -0.009 0.000 1.285 22 A HN 0.556 nan 8.150 nan 0.000 0.405 23 L N 1.689 122.906 121.223 -0.009 0.000 2.264 23 L HA 0.565 4.932 4.340 0.045 0.000 0.289 23 L C -0.738 176.125 176.870 -0.011 0.000 1.044 23 L CA -0.285 54.550 54.840 -0.010 0.000 0.807 23 L CB 0.697 42.749 42.059 -0.011 0.000 1.192 23 L HN 0.593 nan 8.230 nan 0.000 0.425 24 L N 5.134 126.350 121.223 -0.013 0.000 2.456 24 L HA 0.217 4.584 4.340 0.045 0.000 0.277 24 L C -0.410 176.450 176.870 -0.017 0.000 1.124 24 L CA 0.126 54.956 54.840 -0.016 0.000 0.880 24 L CB 0.038 42.085 42.059 -0.020 0.000 1.192 24 L HN 0.613 nan 8.230 nan 0.000 0.463 25 D N 1.863 122.255 120.400 -0.014 0.000 2.420 25 D HA 0.104 4.771 4.640 0.045 0.000 0.255 25 D C 1.185 177.478 176.300 -0.012 0.000 1.185 25 D CA -0.438 53.554 54.000 -0.015 0.000 0.904 25 D CB 1.298 42.090 40.800 -0.012 0.000 1.102 25 D HN 0.544 nan 8.370 nan 0.000 0.534 26 T N -0.306 114.239 114.554 -0.014 0.000 3.007 26 T HA 0.012 4.389 4.350 0.045 0.000 0.270 26 T C 1.688 176.384 174.700 -0.007 0.000 1.107 26 T CA 0.671 62.766 62.100 -0.009 0.000 1.118 26 T CB 0.041 68.904 68.868 -0.008 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.520 109.314 108.800 -0.011 0.000 2.985 27 G HA2 0.512 4.499 3.960 0.045 0.000 0.209 27 G HA3 0.512 4.499 3.960 0.045 0.000 0.209 27 G C 0.372 175.270 174.900 -0.004 0.000 1.165 27 G CA -0.001 45.094 45.100 -0.009 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.485 123.303 122.820 -0.002 0.000 2.287 28 A HA 0.536 4.883 4.320 0.045 0.000 0.317 28 A C 0.680 178.268 177.584 0.006 0.000 1.220 28 A CA -0.522 51.517 52.037 0.003 0.000 0.835 28 A CB 0.937 19.938 19.000 0.001 0.000 1.180 28 A HN 0.050 nan 8.150 nan 0.000 0.500 29 D N 1.038 121.444 120.400 0.010 0.000 2.144 29 D HA -0.065 4.602 4.640 0.045 0.000 0.199 29 D C -0.066 176.243 176.300 0.015 0.000 0.984 29 D CA 1.556 55.563 54.000 0.012 0.000 0.834 29 D CB 0.198 41.008 40.800 0.015 0.000 0.955 29 D HN 0.602 nan 8.370 nan 0.000 0.465 30 D N -0.369 120.041 120.400 0.016 0.000 2.350 30 D HA 0.265 4.932 4.640 0.045 0.000 0.238 30 D C -0.341 175.969 176.300 0.016 0.000 0.989 30 D CA -0.308 53.705 54.000 0.021 0.000 0.921 30 D CB 1.721 42.538 40.800 0.027 0.000 1.297 30 D HN -0.263 nan 8.370 nan 0.000 0.490 31 T N 0.640 115.205 114.554 0.019 0.000 2.767 31 T HA 0.453 4.830 4.350 0.045 0.000 0.288 31 T C -0.164 174.543 174.700 0.012 0.000 0.963 31 T CA -0.463 61.645 62.100 0.012 0.000 1.019 31 T CB 0.810 69.686 68.868 0.013 0.000 0.923 31 T HN 0.050 nan 8.240 nan 0.000 0.468 32 V N 5.449 125.364 119.914 0.002 0.000 2.525 32 V HA 0.526 4.673 4.120 0.045 0.000 0.299 32 V C -0.472 175.612 176.094 -0.017 0.000 1.034 32 V CA -0.911 61.388 62.300 -0.003 0.000 0.863 32 V CB 1.486 33.309 31.823 -0.001 0.000 0.999 32 V HN 0.719 nan 8.190 nan 0.000 0.423 33 L N 3.510 124.716 121.223 -0.030 0.000 2.342 33 L HA 0.784 5.151 4.340 0.045 0.000 0.271 33 L C -0.315 176.524 176.870 -0.052 0.000 1.008 33 L CA -0.563 54.251 54.840 -0.044 0.000 0.818 33 L CB 2.337 44.360 42.059 -0.061 0.000 1.296 33 L HN 0.800 nan 8.230 nan 0.000 0.427 34 E N 1.500 121.671 120.200 -0.049 0.000 2.227 34 E HA 0.222 4.599 4.350 0.045 0.000 0.268 34 E C -0.722 175.846 176.600 -0.053 0.000 0.907 34 E CA -0.388 55.981 56.400 -0.051 0.000 0.786 34 E CB 1.441 31.117 29.700 -0.041 0.000 1.191 34 E HN 0.603 nan 8.360 nan 0.000 0.411 35 D N 1.874 122.241 120.400 -0.055 0.000 2.746 35 D HA -0.159 4.508 4.640 0.045 0.000 0.236 35 D C -0.618 175.648 176.300 -0.057 0.000 1.129 35 D CA 1.288 55.258 54.000 -0.050 0.000 0.691 35 D CB -1.042 39.735 40.800 -0.038 0.000 1.077 35 D HN 0.509 nan 8.370 nan 0.000 0.432 36 I N -2.922 117.601 120.570 -0.079 0.000 2.465 36 I HA 0.675 4.872 4.170 0.045 0.000 0.291 36 I C 0.180 176.229 176.117 -0.114 0.000 1.014 36 I CA -1.107 60.137 61.300 -0.094 0.000 1.093 36 I CB 2.067 39.998 38.000 -0.115 0.000 1.267 36 I HN -0.070 nan 8.210 nan 0.000 0.431 37 A N 7.725 130.491 122.820 -0.089 0.000 2.438 37 A HA 0.529 4.876 4.320 0.045 0.000 0.280 37 A C -0.301 177.199 177.584 -0.140 0.000 1.160 37 A CA -0.150 51.837 52.037 -0.084 0.000 0.821 37 A CB -0.086 18.888 19.000 -0.042 0.000 1.101 37 A HN 0.768 nan 8.150 nan 0.000 0.515 38 L N 5.610 126.690 121.223 -0.239 0.000 2.296 38 L HA 0.418 4.785 4.340 0.045 0.000 0.286 38 L C -1.886 174.909 176.870 -0.125 0.000 1.023 38 L CA -1.832 52.782 54.840 -0.376 0.000 0.812 38 L CB 2.081 43.528 42.059 -1.020 0.000 1.223 38 L HN 0.577 nan 8.230 nan 0.000 0.421 39 P HA 0.440 nan 4.420 nan 0.000 0.277 39 P C 0.032 177.506 177.300 0.290 0.000 1.240 39 P CA 0.212 63.395 63.100 0.138 0.000 0.798 39 P CB 1.565 33.310 31.700 0.077 0.000 0.979 40 G N 1.000 109.963 108.800 0.272 0.000 2.660 40 G HA2 -0.077 3.910 3.960 0.045 0.000 0.247 40 G HA3 -0.077 3.910 3.960 0.045 0.000 0.247 40 G C -0.590 174.468 174.900 0.263 0.000 1.328 40 G CA -0.458 44.784 45.100 0.236 0.000 0.884 40 G HN 0.903 nan 8.290 nan 0.000 0.531 41 K N 0.142 120.601 120.400 0.099 0.000 2.180 41 K HA 0.535 4.882 4.320 0.045 0.000 0.251 41 K C 0.370 176.894 176.600 -0.128 0.000 1.014 41 K CA 0.600 56.843 56.287 -0.072 0.000 0.913 41 K CB 1.132 33.556 32.500 -0.125 0.000 1.008 41 K HN 1.558 nan 8.250 nan 0.000 0.490 42 W N -0.950 120.139 121.300 -0.351 0.000 2.937 42 W HA 0.539 5.211 4.660 0.020 0.000 0.360 42 W C -1.596 174.775 176.519 -0.246 0.000 1.215 42 W CA -0.961 56.095 57.345 -0.482 0.000 1.183 42 W CB 0.646 29.539 29.460 -0.945 0.000 1.458 42 W HN 0.464 nan 8.180 nan 0.000 0.574 43 K N 1.655 122.165 120.400 0.184 0.000 2.422 43 K HA 0.456 4.803 4.320 0.045 0.000 0.251 43 K C -2.559 174.261 176.600 0.368 0.000 0.933 43 K CA -1.755 54.595 56.287 0.104 0.000 0.798 43 K CB 2.948 35.462 32.500 0.024 0.000 1.238 43 K HN -0.050 nan 8.250 nan 0.000 0.428 44 P HA 0.084 nan 4.420 nan 0.000 0.271 44 P C -1.122 176.280 177.300 0.171 0.000 1.216 44 P CA -0.069 63.232 63.100 0.334 0.000 0.776 44 P CB 0.856 32.699 31.700 0.238 0.000 0.881 45 K N 2.467 122.950 120.400 0.138 0.000 2.532 45 K HA 0.526 4.873 4.320 0.045 0.000 0.265 45 K C -0.979 175.671 176.600 0.083 0.000 0.948 45 K CA -0.792 55.549 56.287 0.090 0.000 0.842 45 K CB 1.897 34.447 32.500 0.083 0.000 1.392 45 K HN 0.434 nan 8.250 nan 0.000 0.436 46 M N 4.420 124.061 119.600 0.067 0.000 2.321 46 M HA 0.465 4.972 4.480 0.045 0.000 0.315 46 M C -0.139 176.212 176.300 0.086 0.000 1.052 46 M CA -0.824 54.531 55.300 0.092 0.000 0.936 46 M CB 1.286 33.905 32.600 0.032 0.000 1.639 46 M HN 0.539 nan 8.290 nan 0.000 0.433 47 I N -0.536 120.101 120.570 0.112 0.000 2.530 47 I HA 0.955 5.152 4.170 0.045 0.000 0.297 47 I C -0.061 176.125 176.117 0.116 0.000 1.011 47 I CA -0.747 60.605 61.300 0.087 0.000 1.107 47 I CB 2.152 40.187 38.000 0.058 0.000 1.285 47 I HN 0.655 nan 8.210 nan 0.000 0.436 48 G N 2.558 111.413 108.800 0.090 0.000 2.417 48 G HA2 0.748 4.735 3.960 0.045 0.000 0.334 48 G HA3 0.748 4.735 3.960 0.045 0.000 0.334 48 G C -0.501 174.432 174.900 0.055 0.000 1.150 48 G CA -0.470 44.687 45.100 0.096 0.000 0.923 48 G HN 1.103 nan 8.290 nan 0.000 0.485 49 G N -0.541 108.286 108.800 0.045 0.000 2.947 49 G HA2 0.480 4.467 3.960 0.045 0.000 0.293 49 G HA3 0.480 4.467 3.960 0.045 0.000 0.293 49 G C -0.995 173.915 174.900 0.017 0.000 1.243 49 G CA -0.864 44.249 45.100 0.021 0.000 0.802 49 G HN 0.664 nan 8.290 nan 0.000 0.560 50 I N 1.157 121.729 120.570 0.004 0.000 2.692 50 I HA 0.362 4.559 4.170 0.045 0.000 0.284 50 I C 1.592 177.707 176.117 -0.004 0.000 1.159 50 I CA 2.092 63.392 61.300 0.000 0.000 1.423 50 I CB 1.206 39.202 38.000 -0.007 0.000 1.380 50 I HN 1.369 nan 8.210 nan 0.000 0.580 51 G N 3.530 112.330 108.800 -0.001 0.000 2.189 51 G HA2 -0.060 3.927 3.960 0.045 0.000 0.267 51 G HA3 -0.060 3.927 3.960 0.045 0.000 0.267 51 G C 0.576 175.469 174.900 -0.012 0.000 0.975 51 G CA 0.250 45.345 45.100 -0.008 0.000 0.644 51 G HN 1.660 nan 8.290 nan 0.000 0.537 52 G N -1.371 107.435 108.800 0.011 0.000 2.302 52 G HA2 0.556 4.543 3.960 0.045 0.000 0.264 52 G HA3 0.556 4.543 3.960 0.045 0.000 0.264 52 G C -0.389 174.560 174.900 0.081 0.000 1.335 52 G CA -0.107 45.019 45.100 0.043 0.000 0.982 52 G HN 1.742 nan 8.290 nan 0.000 0.473 53 F N 0.195 120.145 119.950 0.000 0.000 2.556 53 F HA 0.905 5.446 4.527 0.024 0.000 0.327 53 F C 0.014 175.814 175.800 -0.000 0.000 1.059 53 F CA -1.433 56.568 58.000 0.001 0.000 0.953 53 F CB 1.492 40.495 39.000 0.004 0.000 1.227 53 F HN 0.758 nan 8.300 nan 0.000 0.478 54 I N -0.539 120.094 120.570 0.106 0.000 2.689 54 I HA 0.580 4.777 4.170 0.045 0.000 0.299 54 I C -1.208 175.041 176.117 0.219 0.000 1.059 54 I CA -1.263 60.057 61.300 0.034 0.000 1.055 54 I CB 2.323 40.302 38.000 -0.036 0.000 1.243 54 I HN 0.587 nan 8.210 nan 0.000 0.425 55 K N 3.862 124.372 120.400 0.185 0.000 2.218 55 K HA 0.629 4.976 4.320 0.045 0.000 0.276 55 K C -0.542 176.092 176.600 0.057 0.000 1.022 55 K CA -0.638 55.740 56.287 0.152 0.000 0.946 55 K CB 1.885 34.473 32.500 0.146 0.000 1.000 55 K HN 0.611 nan 8.250 nan 0.000 0.468 56 V N -0.864 119.074 119.914 0.040 0.000 3.130 56 V HA 0.536 4.683 4.120 0.045 0.000 0.310 56 V C -1.295 174.757 176.094 -0.069 0.000 1.158 56 V CA -1.343 60.947 62.300 -0.017 0.000 1.029 56 V CB 1.833 33.665 31.823 0.015 0.000 1.057 56 V HN 0.549 nan 8.190 nan 0.000 0.436 57 K N 1.812 122.104 120.400 -0.180 0.000 2.240 57 K HA 0.484 4.831 4.320 0.045 0.000 0.271 57 K C -0.500 176.098 176.600 -0.004 0.000 1.018 57 K CA -0.234 55.848 56.287 -0.340 0.000 0.874 57 K CB 1.487 33.414 32.500 -0.955 0.000 1.098 57 K HN 0.821 nan 8.250 nan 0.000 0.458 58 Q N 3.371 123.229 119.800 0.096 0.000 2.322 58 Q HA 0.189 4.556 4.340 0.045 0.000 0.256 58 Q C -1.254 174.800 176.000 0.089 0.000 0.960 58 Q CA -0.483 55.400 55.803 0.133 0.000 0.934 58 Q CB 0.478 29.287 28.738 0.117 0.000 1.200 58 Q HN 0.515 nan 8.270 nan 0.000 0.435 59 Y N 2.479 122.842 120.300 0.105 0.000 2.331 59 Y HA 0.292 4.870 4.550 0.046 0.000 0.338 59 Y C 0.144 176.089 175.900 0.075 0.000 0.992 59 Y CA -0.742 57.425 58.100 0.111 0.000 1.121 59 Y CB 1.378 39.884 38.460 0.077 0.000 1.184 59 Y HN 0.538 nan 8.280 nan 0.000 0.469 60 E N 2.381 122.693 120.200 0.186 0.000 2.280 60 E HA 0.181 4.558 4.350 0.045 0.000 0.264 60 E C -0.342 176.328 176.600 0.117 0.000 1.064 60 E CA -0.665 55.807 56.400 0.122 0.000 0.900 60 E CB 0.644 30.390 29.700 0.077 0.000 1.123 60 E HN 0.629 nan 8.360 nan 0.000 0.418 61 N N -0.293 118.457 118.700 0.082 0.000 2.707 61 N HA -0.167 4.600 4.740 0.045 0.000 0.253 61 N C -0.779 174.774 175.510 0.072 0.000 0.998 61 N CA 0.442 53.532 53.050 0.067 0.000 0.751 61 N CB -1.499 37.022 38.487 0.057 0.000 0.920 61 N HN 0.127 nan 8.380 nan 0.000 0.539 62 V N 0.347 120.306 119.914 0.075 0.000 2.465 62 V HA 0.239 4.386 4.120 0.045 0.000 0.279 62 V C 0.885 176.998 176.094 0.032 0.000 1.045 62 V CA -0.526 61.807 62.300 0.054 0.000 0.938 62 V CB 1.860 33.709 31.823 0.044 0.000 0.986 62 V HN 0.377 nan 8.190 nan 0.000 0.467 63 S N 4.877 120.589 115.700 0.021 0.000 2.513 63 S HA 0.653 5.150 4.470 0.045 0.000 0.276 63 S C -0.836 173.768 174.600 0.007 0.000 1.254 63 S CA -0.396 57.813 58.200 0.016 0.000 1.053 63 S CB 0.224 63.433 63.200 0.014 0.000 0.958 63 S HN 0.473 nan 8.310 nan 0.000 0.491 64 L N 4.430 125.660 121.223 0.013 0.000 2.410 64 L HA 0.515 4.882 4.340 0.045 0.000 0.270 64 L C -0.384 176.498 176.870 0.021 0.000 0.983 64 L CA -0.050 54.797 54.840 0.011 0.000 0.822 64 L CB 2.174 44.240 42.059 0.012 0.000 1.285 64 L HN 0.664 nan 8.230 nan 0.000 0.409 65 E N 4.343 124.554 120.200 0.019 0.000 2.114 65 E HA 0.515 4.892 4.350 0.045 0.000 0.266 65 E C -0.905 175.718 176.600 0.039 0.000 0.896 65 E CA -0.266 56.153 56.400 0.031 0.000 0.750 65 E CB 1.408 31.119 29.700 0.019 0.000 1.121 65 E HN 0.444 nan 8.360 nan 0.000 0.413 69 H N 1.571 120.643 119.070 0.003 0.000 2.511 69 H HA 0.308 4.891 4.556 0.045 0.000 0.328 69 H C -0.351 174.979 175.328 0.004 0.000 1.044 69 H CA -0.416 55.634 56.048 0.004 0.000 1.212 69 H CB 1.531 31.296 29.762 0.005 0.000 1.428 69 H HN 0.027 nan 8.280 nan 0.000 0.483 70 K N 2.099 122.541 120.400 0.069 0.000 2.298 70 K HA 0.532 4.879 4.320 0.045 0.000 0.280 70 K C -0.333 176.302 176.600 0.057 0.000 1.032 70 K CA -0.360 55.955 56.287 0.047 0.000 0.958 70 K CB 1.291 33.801 32.500 0.018 0.000 0.978 70 K HN 0.568 nan 8.250 nan 0.000 0.472 71 A N 3.667 126.514 122.820 0.046 0.000 2.498 71 A HA 0.735 5.082 4.320 0.045 0.000 0.298 71 A C -0.967 176.635 177.584 0.031 0.000 1.075 71 A CA -0.825 51.235 52.037 0.039 0.000 0.714 71 A CB 1.122 20.145 19.000 0.038 0.000 1.299 71 A HN 0.680 nan 8.150 nan 0.000 0.407 72 I N 0.850 121.438 120.570 0.030 0.000 2.533 72 I HA 0.688 4.885 4.170 0.045 0.000 0.290 72 I C 0.492 176.629 176.117 0.033 0.000 1.056 72 I CA -0.090 61.228 61.300 0.031 0.000 1.057 72 I CB 2.342 40.360 38.000 0.029 0.000 1.240 72 I HN 1.053 nan 8.210 nan 0.000 0.423 73 G N 3.225 112.048 108.800 0.039 0.000 2.335 73 G HA2 0.192 4.179 3.960 0.045 0.000 0.291 73 G HA3 0.192 4.179 3.960 0.045 0.000 0.291 73 G C -1.266 173.668 174.900 0.057 0.000 1.261 73 G CA -0.542 44.584 45.100 0.044 0.000 0.871 73 G HN 0.328 nan 8.290 nan 0.000 0.491 74 T N 0.488 115.077 114.554 0.058 0.000 2.814 74 T HA 0.507 4.884 4.350 0.045 0.000 0.297 74 T C -0.268 174.476 174.700 0.073 0.000 0.956 74 T CA 0.110 62.256 62.100 0.077 0.000 1.123 74 T CB 1.161 70.069 68.868 0.068 0.000 0.902 74 T HN 0.606 nan 8.240 nan 0.000 0.528 75 V N 5.621 125.596 119.914 0.102 0.000 2.483 75 V HA 0.402 4.549 4.120 0.045 0.000 0.297 75 V C -0.137 176.028 176.094 0.119 0.000 1.027 75 V CA -0.883 61.462 62.300 0.074 0.000 0.855 75 V CB 1.579 33.418 31.823 0.026 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 5.165 126.435 121.223 0.078 0.000 2.334 76 L HA 0.660 5.027 4.340 0.045 0.000 0.277 76 L C -0.505 176.387 176.870 0.036 0.000 1.075 76 L CA -0.712 54.177 54.840 0.082 0.000 0.804 76 L CB 1.575 43.666 42.059 0.052 0.000 1.174 76 L HN 0.310 nan 8.230 nan 0.000 0.438 77 V N 1.893 121.827 119.914 0.034 0.000 2.444 77 V HA 0.906 5.053 4.120 0.045 0.000 0.294 77 V C 0.343 176.399 176.094 -0.063 0.000 1.022 77 V CA -0.200 62.075 62.300 -0.041 0.000 0.850 77 V CB 1.328 33.099 31.823 -0.087 0.000 0.992 77 V HN 1.012 nan 8.190 nan 0.000 0.426 78 G N 5.275 114.039 108.800 -0.059 0.000 2.489 78 G HA2 0.529 4.516 3.960 0.045 0.000 0.305 78 G HA3 0.529 4.516 3.960 0.045 0.000 0.305 78 G C -3.188 171.683 174.900 -0.049 0.000 1.311 78 G CA -0.611 44.454 45.100 -0.058 0.000 0.813 78 G HN 0.375 nan 8.290 nan 0.000 0.480 79 P HA 0.221 nan 4.420 nan 0.000 0.214 79 P C 0.211 177.485 177.300 -0.043 0.000 1.807 79 P CA 0.024 63.096 63.100 -0.046 0.000 0.921 79 P CB 0.193 31.863 31.700 -0.049 0.000 1.835 80 T N 1.973 116.505 114.554 -0.037 0.000 2.907 80 T HA 0.237 4.614 4.350 0.045 0.000 0.298 80 T C -1.445 173.236 174.700 -0.031 0.000 1.017 80 T CA -1.925 60.155 62.100 -0.032 0.000 1.118 80 T CB 0.589 69.442 68.868 -0.025 0.000 0.948 80 T HN 0.058 nan 8.240 nan 0.000 0.531 81 P HA 0.173 nan 4.420 nan 0.000 0.245 81 P C -0.336 176.950 177.300 -0.022 0.000 1.206 81 P CA 0.153 63.237 63.100 -0.027 0.000 0.781 81 P CB 0.299 31.983 31.700 -0.026 0.000 0.994 82 V N 1.005 120.906 119.914 -0.021 0.000 2.686 82 V HA 0.246 4.393 4.120 0.045 0.000 0.306 82 V C -0.157 175.925 176.094 -0.019 0.000 1.065 82 V CA -0.982 61.307 62.300 -0.018 0.000 0.894 82 V CB 1.891 33.705 31.823 -0.016 0.000 1.004 82 V HN -0.077 nan 8.190 nan 0.000 0.424 83 N N 4.626 123.315 118.700 -0.019 0.000 2.468 83 N HA 0.253 5.020 4.740 0.045 0.000 0.265 83 N C -0.714 174.787 175.510 -0.015 0.000 1.199 83 N CA -0.010 53.029 53.050 -0.019 0.000 0.928 83 N CB 0.925 39.400 38.487 -0.020 0.000 1.059 83 N HN 0.415 nan 8.380 nan 0.000 0.467 84 I N 3.812 124.374 120.570 -0.013 0.000 2.378 84 I HA 0.318 4.515 4.170 0.045 0.000 0.291 84 I C 0.099 176.212 176.117 -0.007 0.000 0.992 84 I CA -0.646 60.648 61.300 -0.009 0.000 1.154 84 I CB 1.410 39.406 38.000 -0.007 0.000 1.315 84 I HN 0.198 nan 8.210 nan 0.000 0.448 85 I N 5.674 126.240 120.570 -0.007 0.000 2.297 85 I HA 0.399 4.596 4.170 0.045 0.000 0.291 85 I C 0.858 176.972 176.117 -0.004 0.000 1.033 85 I CA -0.102 61.195 61.300 -0.005 0.000 1.253 85 I CB 0.639 38.635 38.000 -0.006 0.000 1.396 85 I HN 0.566 nan 8.210 nan 0.000 0.476 86 G N 5.600 114.400 108.800 0.001 0.000 2.557 86 G HA2 0.420 4.407 3.960 0.045 0.000 0.302 86 G HA3 0.420 4.407 3.960 0.045 0.000 0.302 86 G C 0.817 175.719 174.900 0.003 0.000 1.311 86 G CA -0.547 44.555 45.100 0.002 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.099 120.602 120.500 0.004 0.000 2.120 87 R HA -0.123 4.244 4.340 0.045 0.000 0.234 87 R C 2.477 178.781 176.300 0.007 0.000 1.123 87 R CA 1.366 57.468 56.100 0.004 0.000 0.975 87 R CB -0.207 30.096 30.300 0.005 0.000 0.866 87 R HN 0.723 nan 8.270 nan 0.000 0.446 88 N N 0.876 119.583 118.700 0.011 0.000 2.137 88 N HA -0.223 4.544 4.740 0.045 0.000 0.190 88 N C 1.453 176.972 175.510 0.015 0.000 1.017 88 N CA 1.678 54.737 53.050 0.015 0.000 0.859 88 N CB -0.112 38.387 38.487 0.021 0.000 1.002 88 N HN 0.206 nan 8.380 nan 0.000 0.428 89 M N 0.170 119.777 119.600 0.012 0.000 2.447 89 M HA 0.210 4.717 4.480 0.045 0.000 0.266 89 M C 2.377 178.679 176.300 0.003 0.000 1.120 89 M CA 0.256 55.563 55.300 0.011 0.000 1.166 89 M CB -0.616 31.991 32.600 0.011 0.000 1.349 89 M HN 0.071 nan 8.290 nan 0.000 0.463 90 L N 0.389 121.609 121.223 -0.004 0.000 2.083 90 L HA -0.201 4.166 4.340 0.045 0.000 0.209 90 L C 2.653 179.514 176.870 -0.015 0.000 1.083 90 L CA 1.862 56.692 54.840 -0.016 0.000 0.752 90 L CB -1.278 40.772 42.059 -0.016 0.000 0.899 90 L HN 0.409 nan 8.230 nan 0.000 0.433 91 T N -2.971 111.580 114.554 -0.004 0.000 2.746 91 T HA -0.265 4.112 4.350 0.045 0.000 0.267 91 T C 1.749 176.451 174.700 0.004 0.000 1.039 91 T CA 1.225 63.325 62.100 -0.001 0.000 1.142 91 T CB -0.418 68.453 68.868 0.005 0.000 0.866 91 T HN 0.390 nan 8.240 nan 0.000 0.444 92 Q N 1.016 120.822 119.800 0.010 0.000 2.291 92 Q HA 0.108 4.475 4.340 0.045 0.000 0.205 92 Q C 2.298 178.317 176.000 0.031 0.000 0.970 92 Q CA 1.223 57.039 55.803 0.022 0.000 0.876 92 Q CB -0.502 28.252 28.738 0.027 0.000 0.935 92 Q HN 0.868 nan 8.270 nan 0.000 0.455 93 I N -4.696 115.879 120.570 0.009 0.000 3.883 93 I HA 0.392 4.589 4.170 0.045 0.000 0.326 93 I C 0.844 176.926 176.117 -0.058 0.000 1.283 93 I CA 0.469 61.765 61.300 -0.007 0.000 1.161 93 I CB 0.234 38.196 38.000 -0.065 0.000 1.012 93 I HN 0.131 nan 8.210 nan 0.000 0.421 94 G N 1.485 110.269 108.800 -0.027 0.000 2.136 94 G HA2 -0.297 3.690 3.960 0.045 0.000 0.242 94 G HA3 -0.297 3.690 3.960 0.045 0.000 0.242 94 G C 0.250 175.121 174.900 -0.047 0.000 0.989 94 G CA 0.044 45.130 45.100 -0.024 0.000 0.682 94 G HN 0.590 nan 8.290 nan 0.000 0.522 95 C N 2.330 121.595 119.300 -0.058 0.000 2.585 95 C HA 0.772 5.259 4.460 0.045 0.000 0.406 95 C C 1.171 176.144 174.990 -0.029 0.000 1.312 95 C CA 0.848 59.832 59.018 -0.057 0.000 1.924 95 C CB -0.474 27.228 27.740 -0.063 0.000 2.578 95 C HN 1.094 nan 8.230 nan 0.000 0.580 96 T N 4.762 119.302 114.554 -0.023 0.000 2.906 96 T HA 0.614 4.991 4.350 0.045 0.000 0.295 96 T C -0.781 173.922 174.700 0.005 0.000 1.075 96 T CA -0.811 61.284 62.100 -0.008 0.000 1.005 96 T CB 1.011 69.873 68.868 -0.011 0.000 1.136 96 T HN 0.620 nan 8.240 nan 0.000 0.498 97 L N 1.926 123.165 121.223 0.026 0.000 2.334 97 L HA 0.590 4.957 4.340 0.045 0.000 0.277 97 L C -0.341 176.576 176.870 0.078 0.000 1.075 97 L CA -0.760 54.119 54.840 0.065 0.000 0.804 97 L CB 1.019 43.141 42.059 0.105 0.000 1.174 97 L HN 0.750 nan 8.230 nan 0.000 0.438 98 N N 2.604 121.372 118.700 0.114 0.000 2.287 98 N HA 0.728 5.495 4.740 0.045 0.000 0.289 98 N C -1.240 174.384 175.510 0.191 0.000 1.066 98 N CA -0.526 52.560 53.050 0.060 0.000 0.841 98 N CB 2.053 40.547 38.487 0.012 0.000 1.599 98 N HN 0.431 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.554 4.527 0.045 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574