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 1eby_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.109 63.100 0.014 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.910 120.712 119.800 0.004 0.000 2.333 2 Q HA 0.534 4.876 4.340 0.004 0.000 0.268 2 Q C -0.902 175.100 176.000 0.002 0.000 1.007 2 Q CA -0.760 55.042 55.803 -0.002 0.000 0.810 2 Q CB 0.930 29.671 28.738 0.006 0.000 1.264 2 Q HN 0.298 nan 8.270 nan 0.000 0.452 3 I N 4.157 124.719 120.570 -0.013 0.000 2.321 3 I HA 0.222 4.395 4.170 0.004 0.000 0.291 3 I C 0.770 176.872 176.117 -0.024 0.000 0.998 3 I CA -0.337 60.957 61.300 -0.010 0.000 1.227 3 I CB 0.829 38.816 38.000 -0.022 0.000 1.368 3 I HN 0.679 nan 8.210 nan 0.000 0.466 4 T N 3.951 118.504 114.554 -0.001 0.000 2.874 4 T HA 0.588 4.940 4.350 0.004 0.000 0.281 4 T C 0.607 175.237 174.700 -0.117 0.000 0.994 4 T CA -0.648 61.415 62.100 -0.061 0.000 1.015 4 T CB 1.583 70.488 68.868 0.061 0.000 1.028 4 T HN 0.455 nan 8.240 nan 0.000 0.523 5 L N 0.250 121.292 121.223 -0.302 0.000 3.017 5 L HA 0.328 4.671 4.340 0.004 0.000 0.255 5 L C 0.977 177.708 176.870 -0.230 0.000 1.247 5 L CA -0.605 54.094 54.840 -0.236 0.000 1.038 5 L CB -0.324 41.601 42.059 -0.224 0.000 1.380 5 L HN 0.774 nan 8.230 nan 0.000 0.548 6 W N 0.370 121.673 121.300 0.005 0.000 2.388 6 W HA -0.067 4.596 4.660 0.004 0.000 0.294 6 W C 1.125 177.645 176.519 0.002 0.000 1.212 6 W CA 0.083 57.431 57.345 0.004 0.000 1.271 6 W CB 0.038 29.501 29.460 0.004 0.000 1.126 6 W HN 0.184 nan 8.180 nan 0.000 0.535 7 Q N -0.689 119.229 119.800 0.197 0.000 2.378 7 Q HA 0.374 4.717 4.340 0.004 0.000 0.276 7 Q C -0.171 175.861 176.000 0.053 0.000 1.083 7 Q CA -0.909 54.962 55.803 0.112 0.000 0.856 7 Q CB 0.935 29.734 28.738 0.102 0.000 1.383 7 Q HN -0.118 nan 8.270 nan 0.000 0.458 8 R N 2.032 122.553 120.500 0.035 0.000 2.570 8 R HA 0.099 4.442 4.340 0.004 0.000 0.277 8 R C -1.879 174.426 176.300 0.009 0.000 1.039 8 R CA -0.982 55.126 56.100 0.013 0.000 1.065 8 R CB -0.046 30.260 30.300 0.010 0.000 0.964 8 R HN 0.395 nan 8.270 nan 0.000 0.428 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.749 176.547 177.300 -0.008 0.000 1.769 9 P CA 0.190 63.285 63.100 -0.008 0.000 1.102 9 P CB 0.134 31.819 31.700 -0.024 0.000 1.937 10 L N 3.201 124.424 121.223 0.000 0.000 2.312 10 L HA 0.519 4.862 4.340 0.004 0.000 0.281 10 L C 0.832 177.702 176.870 -0.000 0.000 1.070 10 L CA -0.778 54.061 54.840 -0.001 0.000 0.805 10 L CB 1.654 43.715 42.059 0.003 0.000 1.174 10 L HN 0.135 nan 8.230 nan 0.000 0.434 11 V N -0.897 119.015 119.914 -0.003 0.000 3.130 11 V HA 0.606 4.728 4.120 0.004 0.000 0.310 11 V C -0.255 175.839 176.094 0.001 0.000 1.158 11 V CA -0.651 61.649 62.300 -0.000 0.000 1.029 11 V CB 1.952 33.772 31.823 -0.005 0.000 1.057 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 3.941 118.499 114.554 0.006 0.000 2.806 12 T HA 0.710 5.063 4.350 0.004 0.000 0.290 12 T C -0.062 174.642 174.700 0.007 0.000 0.966 12 T CA 0.054 62.157 62.100 0.005 0.000 1.060 12 T CB 0.558 69.431 68.868 0.007 0.000 0.927 12 T HN 0.962 nan 8.240 nan 0.000 0.485 13 I N -0.172 120.399 120.570 0.002 0.000 2.846 13 I HA 0.760 4.932 4.170 0.004 0.000 0.307 13 I C -0.719 175.398 176.117 -0.001 0.000 1.053 13 I CA -1.229 60.072 61.300 0.003 0.000 1.050 13 I CB 2.240 40.239 38.000 -0.003 0.000 1.239 13 I HN 0.347 nan 8.210 nan 0.000 0.439 14 K N 5.421 125.821 120.400 0.001 0.000 2.413 14 K HA 0.687 5.010 4.320 0.004 0.000 0.257 14 K C -1.796 174.799 176.600 -0.009 0.000 0.946 14 K CA -0.697 55.587 56.287 -0.004 0.000 0.823 14 K CB 2.056 34.555 32.500 -0.001 0.000 1.109 14 K HN 0.825 nan 8.250 nan 0.000 0.427 15 I N 2.496 123.055 120.570 -0.018 0.000 2.644 15 I HA 0.339 4.512 4.170 0.004 0.000 0.291 15 I C 0.226 176.321 176.117 -0.036 0.000 1.180 15 I CA 0.048 61.331 61.300 -0.028 0.000 1.040 15 I CB 1.759 39.738 38.000 -0.035 0.000 1.255 15 I HN 0.861 nan 8.210 nan 0.000 0.422 16 G N 4.730 113.508 108.800 -0.037 0.000 2.283 16 G HA2 -0.121 3.842 3.960 0.004 0.000 0.280 16 G HA3 -0.121 3.842 3.960 0.004 0.000 0.280 16 G C 1.081 175.963 174.900 -0.030 0.000 1.029 16 G CA 0.663 45.739 45.100 -0.041 0.000 0.840 16 G HN 2.117 nan 8.290 nan 0.000 0.505 17 G N -1.817 106.970 108.800 -0.022 0.000 2.284 17 G HA2 -0.318 3.644 3.960 0.004 0.000 0.261 17 G HA3 -0.318 3.644 3.960 0.004 0.000 0.261 17 G C 0.476 175.366 174.900 -0.017 0.000 0.997 17 G CA 1.246 46.336 45.100 -0.017 0.000 0.621 17 G HN 1.186 nan 8.290 nan 0.000 0.534 18 Q N -0.259 119.528 119.800 -0.022 0.000 2.293 18 Q HA 0.653 4.996 4.340 0.004 0.000 0.251 18 Q C -0.377 175.612 176.000 -0.017 0.000 0.930 18 Q CA -0.661 55.130 55.803 -0.021 0.000 0.893 18 Q CB 1.793 30.514 28.738 -0.027 0.000 1.215 18 Q HN 0.250 nan 8.270 nan 0.000 0.425 19 L N 2.704 123.919 121.223 -0.014 0.000 2.289 19 L HA 0.413 4.756 4.340 0.004 0.000 0.285 19 L C -0.733 176.130 176.870 -0.011 0.000 1.049 19 L CA 0.432 55.266 54.840 -0.010 0.000 0.804 19 L CB 0.869 42.924 42.059 -0.007 0.000 1.195 19 L HN 0.509 nan 8.230 nan 0.000 0.428 20 K N 2.503 122.897 120.400 -0.010 0.000 2.509 20 K HA 0.426 4.748 4.320 0.004 0.000 0.266 20 K C -1.477 175.118 176.600 -0.008 0.000 0.987 20 K CA -0.888 55.392 56.287 -0.011 0.000 0.868 20 K CB 2.358 34.848 32.500 -0.017 0.000 1.421 20 K HN 0.529 nan 8.250 nan 0.000 0.444 21 E N 0.667 120.862 120.200 -0.008 0.000 2.179 21 E HA 0.634 4.987 4.350 0.004 0.000 0.275 21 E C -1.678 174.917 176.600 -0.008 0.000 0.945 21 E CA -0.622 55.775 56.400 -0.006 0.000 0.792 21 E CB 1.591 31.288 29.700 -0.004 0.000 1.125 21 E HN 0.618 nan 8.360 nan 0.000 0.397 22 A N 3.527 126.342 122.820 -0.008 0.000 2.587 22 A HA 0.517 4.839 4.320 0.004 0.000 0.293 22 A C -1.890 175.687 177.584 -0.011 0.000 1.087 22 A CA -0.772 51.258 52.037 -0.011 0.000 0.692 22 A CB 1.317 20.310 19.000 -0.012 0.000 1.291 22 A HN 0.544 nan 8.150 nan 0.000 0.407 23 L N 1.415 122.630 121.223 -0.014 0.000 2.275 23 L HA 0.558 4.901 4.340 0.004 0.000 0.288 23 L C -0.715 176.142 176.870 -0.021 0.000 1.046 23 L CA -0.276 54.554 54.840 -0.016 0.000 0.805 23 L CB 0.712 42.761 42.059 -0.015 0.000 1.193 23 L HN 0.571 nan 8.230 nan 0.000 0.426 24 L N 5.137 126.344 121.223 -0.025 0.000 2.407 24 L HA 0.251 4.594 4.340 0.004 0.000 0.282 24 L C -0.364 176.486 176.870 -0.034 0.000 1.110 24 L CA -0.014 54.807 54.840 -0.033 0.000 0.863 24 L CB 0.124 42.160 42.059 -0.040 0.000 1.207 24 L HN 0.587 nan 8.230 nan 0.000 0.454 25 D N 2.149 122.529 120.400 -0.032 0.000 2.460 25 D HA 0.102 4.744 4.640 0.004 0.000 0.232 25 D C 1.255 177.534 176.300 -0.035 0.000 1.079 25 D CA -0.333 53.648 54.000 -0.032 0.000 0.864 25 D CB 1.494 42.277 40.800 -0.028 0.000 1.048 25 D HN 0.571 nan 8.370 nan 0.000 0.523 26 T N -0.267 114.263 114.554 -0.039 0.000 3.072 26 T HA 0.010 4.363 4.350 0.004 0.000 0.266 26 T C 1.662 176.342 174.700 -0.034 0.000 1.127 26 T CA 0.638 62.713 62.100 -0.042 0.000 1.107 26 T CB 0.114 68.951 68.868 -0.051 0.000 0.910 26 T HN 0.293 nan 8.240 nan 0.000 0.513 27 G N 0.602 109.383 108.800 -0.032 0.000 2.985 27 G HA2 0.496 4.458 3.960 0.004 0.000 0.209 27 G HA3 0.496 4.458 3.960 0.004 0.000 0.209 27 G C 0.463 175.344 174.900 -0.031 0.000 1.165 27 G CA 0.021 45.103 45.100 -0.029 0.000 0.776 27 G HN 0.800 nan 8.290 nan 0.000 0.541 28 A N 0.537 123.338 122.820 -0.031 0.000 2.260 28 A HA 0.520 4.843 4.320 0.004 0.000 0.314 28 A C 0.716 178.286 177.584 -0.024 0.000 1.257 28 A CA -0.477 51.542 52.037 -0.030 0.000 0.871 28 A CB 0.781 19.765 19.000 -0.028 0.000 1.166 28 A HN 0.056 nan 8.150 nan 0.000 0.522 29 D N 1.054 121.441 120.400 -0.021 0.000 2.144 29 D HA -0.052 4.591 4.640 0.004 0.000 0.200 29 D C 0.130 176.426 176.300 -0.007 0.000 0.978 29 D CA 1.508 55.500 54.000 -0.013 0.000 0.833 29 D CB 0.282 41.077 40.800 -0.008 0.000 0.961 29 D HN 0.626 nan 8.370 nan 0.000 0.470 30 D N -0.611 119.786 120.400 -0.005 0.000 2.525 30 D HA 0.289 4.931 4.640 0.004 0.000 0.249 30 D C -0.363 175.938 176.300 0.001 0.000 1.072 30 D CA -0.318 53.685 54.000 0.004 0.000 1.067 30 D CB 1.527 42.335 40.800 0.014 0.000 1.282 30 D HN -0.256 nan 8.370 nan 0.000 0.587 31 T N 0.465 115.025 114.554 0.009 0.000 2.771 31 T HA 0.445 4.797 4.350 0.004 0.000 0.281 31 T C -0.636 174.072 174.700 0.013 0.000 0.982 31 T CA -0.526 61.578 62.100 0.006 0.000 0.978 31 T CB 1.240 70.113 68.868 0.008 0.000 0.930 31 T HN 0.121 nan 8.240 nan 0.000 0.447 32 V N 6.158 126.075 119.914 0.004 0.000 2.577 32 V HA 0.675 4.798 4.120 0.004 0.000 0.303 32 V C -1.378 174.714 176.094 -0.003 0.000 1.042 32 V CA -0.773 61.531 62.300 0.007 0.000 0.872 32 V CB 1.210 33.035 31.823 0.003 0.000 0.998 32 V HN 0.782 nan 8.190 nan 0.000 0.423 33 L N 4.816 126.036 121.223 -0.005 0.000 2.319 33 L HA 0.641 4.983 4.340 0.004 0.000 0.267 33 L C 0.327 177.184 176.870 -0.022 0.000 1.011 33 L CA -0.894 53.935 54.840 -0.017 0.000 0.818 33 L CB 2.004 44.047 42.059 -0.028 0.000 1.316 33 L HN 0.610 nan 8.230 nan 0.000 0.432 34 E N 0.569 120.754 120.200 -0.025 0.000 2.436 34 E HA -0.043 4.309 4.350 0.004 0.000 0.262 34 E C -0.464 176.113 176.600 -0.037 0.000 1.063 34 E CA -0.235 56.149 56.400 -0.027 0.000 0.944 34 E CB 0.429 30.114 29.700 -0.025 0.000 0.950 34 E HN 0.331 nan 8.360 nan 0.000 0.444 35 E N 2.133 122.309 120.200 -0.039 0.000 2.820 35 E HA -0.088 4.264 4.350 0.004 0.000 0.251 35 E C -0.540 176.026 176.600 -0.057 0.000 0.944 35 E CA 0.973 57.342 56.400 -0.051 0.000 0.955 35 E CB -0.034 29.638 29.700 -0.047 0.000 0.904 35 E HN 0.422 nan 8.360 nan 0.000 0.513 36 M N 2.015 121.570 119.600 -0.075 0.000 2.880 36 M HA 0.467 4.950 4.480 0.004 0.000 0.269 36 M C -1.220 175.012 176.300 -0.113 0.000 1.248 36 M CA -1.168 54.082 55.300 -0.084 0.000 0.821 36 M CB 1.492 34.040 32.600 -0.087 0.000 1.650 36 M HN 0.162 nan 8.290 nan 0.000 0.479 37 N N 0.742 119.377 118.700 -0.107 0.000 2.426 37 N HA 0.764 5.506 4.740 0.004 0.000 0.275 37 N C -2.015 173.385 175.510 -0.184 0.000 1.019 37 N CA -0.315 52.666 53.050 -0.114 0.000 0.941 37 N CB 1.151 39.604 38.487 -0.057 0.000 1.123 37 N HN 0.701 nan 8.380 nan 0.000 0.486 38 L N 3.360 124.407 121.223 -0.293 0.000 2.371 38 L HA 0.667 5.010 4.340 0.004 0.000 0.262 38 L C -2.034 174.738 176.870 -0.164 0.000 1.006 38 L CA -1.873 52.720 54.840 -0.410 0.000 0.818 38 L CB 2.424 43.878 42.059 -1.008 0.000 1.354 38 L HN 0.527 nan 8.230 nan 0.000 0.415 39 P HA 0.459 nan 4.420 nan 0.000 0.279 39 P C -0.142 177.293 177.300 0.225 0.000 1.252 39 P CA 0.164 63.317 63.100 0.088 0.000 0.811 39 P CB 1.585 33.311 31.700 0.044 0.000 1.035 40 G N 0.898 109.833 108.800 0.224 0.000 2.685 40 G HA2 -0.117 3.845 3.960 0.004 0.000 0.387 40 G HA3 -0.117 3.845 3.960 0.004 0.000 0.387 40 G C -0.867 174.195 174.900 0.272 0.000 1.324 40 G CA -0.865 44.370 45.100 0.227 0.000 0.878 40 G HN 0.712 nan 8.290 nan 0.000 0.527 41 R N -0.324 120.255 120.500 0.132 0.000 2.532 41 R HA 0.640 4.982 4.340 0.004 0.000 0.272 41 R C 0.255 176.505 176.300 -0.083 0.000 1.032 41 R CA -0.162 55.933 56.100 -0.008 0.000 1.089 41 R CB 1.169 31.399 30.300 -0.117 0.000 1.098 41 R HN 0.744 nan 8.270 nan 0.000 0.526 42 W N 0.343 121.459 121.300 -0.307 0.000 2.929 42 W HA 0.587 5.250 4.660 0.004 0.000 0.345 42 W C -0.970 175.392 176.519 -0.263 0.000 1.151 42 W CA -0.953 56.087 57.345 -0.507 0.000 1.111 42 W CB 0.824 29.725 29.460 -0.931 0.000 1.449 42 W HN 0.157 nan 8.180 nan 0.000 0.572 43 K N 1.853 122.269 120.400 0.027 0.000 2.378 43 K HA 0.490 4.812 4.320 0.004 0.000 0.252 43 K C -2.716 174.009 176.600 0.208 0.000 0.931 43 K CA -2.190 54.090 56.287 -0.012 0.000 0.794 43 K CB 2.356 34.836 32.500 -0.034 0.000 1.181 43 K HN 0.077 nan 8.250 nan 0.000 0.425 44 P HA 0.247 nan 4.420 nan 0.000 0.271 44 P C -1.175 176.203 177.300 0.129 0.000 1.218 44 P CA -0.108 63.138 63.100 0.243 0.000 0.780 44 P CB 0.709 32.529 31.700 0.200 0.000 0.901 45 K N 1.890 122.360 120.400 0.118 0.000 2.568 45 K HA 0.545 4.868 4.320 0.004 0.000 0.273 45 K C -1.518 175.144 176.600 0.103 0.000 0.951 45 K CA -0.674 55.669 56.287 0.093 0.000 0.854 45 K CB 1.302 33.853 32.500 0.085 0.000 1.424 45 K HN 0.299 nan 8.250 nan 0.000 0.427 46 M N 5.041 124.714 119.600 0.122 0.000 2.243 46 M HA 0.438 4.921 4.480 0.004 0.000 0.324 46 M C -0.412 176.049 176.300 0.268 0.000 1.031 46 M CA -0.725 54.690 55.300 0.193 0.000 0.949 46 M CB 0.988 33.691 32.600 0.173 0.000 1.615 46 M HN 0.584 nan 8.290 nan 0.000 0.430 47 I N -0.303 120.400 120.570 0.222 0.000 2.569 47 I HA 1.011 5.183 4.170 0.004 0.000 0.296 47 I C -0.131 175.856 176.117 -0.217 0.000 1.028 47 I CA -0.813 60.527 61.300 0.067 0.000 1.082 47 I CB 2.346 40.348 38.000 0.003 0.000 1.264 47 I HN 0.648 nan 8.210 nan 0.000 0.429 48 G N 2.442 110.831 108.800 -0.684 0.000 2.542 48 G HA2 0.750 4.712 3.960 0.004 0.000 0.311 48 G HA3 0.750 4.712 3.960 0.004 0.000 0.311 48 G C -0.713 173.833 174.900 -0.589 0.000 1.298 48 G CA -0.546 43.806 45.100 -1.246 0.000 0.973 48 G HN 1.081 nan 8.290 nan 0.000 0.487 49 G N -0.005 108.555 108.800 -0.400 0.000 3.183 49 G HA2 0.492 4.455 3.960 0.004 0.000 0.247 49 G HA3 0.492 4.455 3.960 0.004 0.000 0.247 49 G C -1.016 173.789 174.900 -0.158 0.000 1.211 49 G CA -0.816 44.154 45.100 -0.217 0.000 0.835 49 G HN 0.581 nan 8.290 nan 0.000 0.604 50 I N 1.518 122.032 120.570 -0.094 0.000 2.598 50 I HA 0.390 4.563 4.170 0.004 0.000 0.284 50 I C 1.431 177.518 176.117 -0.050 0.000 1.140 50 I CA 1.898 63.163 61.300 -0.059 0.000 1.420 50 I CB 0.756 38.733 38.000 -0.039 0.000 1.387 50 I HN 1.195 nan 8.210 nan 0.000 0.553 51 G N 3.266 112.048 108.800 -0.030 0.000 2.232 51 G HA2 0.118 4.081 3.960 0.004 0.000 0.226 51 G HA3 0.118 4.081 3.960 0.004 0.000 0.226 51 G C 0.566 175.473 174.900 0.011 0.000 0.996 51 G CA -0.236 44.859 45.100 -0.009 0.000 0.626 51 G HN 1.627 nan 8.290 nan 0.000 0.509 52 G N -1.261 107.532 108.800 -0.013 0.000 2.280 52 G HA2 0.441 4.403 3.960 0.004 0.000 0.277 52 G HA3 0.441 4.403 3.960 0.004 0.000 0.277 52 G C -0.729 174.161 174.900 -0.017 0.000 1.288 52 G CA -0.138 45.010 45.100 0.079 0.000 1.075 52 G HN 1.055 nan 8.290 nan 0.000 0.480 53 F N 0.669 120.622 119.950 0.005 0.000 2.483 53 F HA 0.846 5.374 4.527 0.001 0.000 0.329 53 F C 0.990 176.793 175.800 0.006 0.000 1.064 53 F CA -0.514 57.490 58.000 0.006 0.000 0.986 53 F CB 1.821 40.826 39.000 0.008 0.000 1.218 53 F HN 0.642 nan 8.300 nan 0.000 0.484 54 I N -0.941 119.740 120.570 0.185 0.000 2.934 54 I HA 0.563 4.735 4.170 0.004 0.000 0.306 54 I C -1.193 174.991 176.117 0.111 0.000 1.110 54 I CA -1.187 60.178 61.300 0.109 0.000 1.019 54 I CB 2.286 40.314 38.000 0.048 0.000 1.227 54 I HN 0.450 nan 8.210 nan 0.000 0.434 55 K N 3.884 124.330 120.400 0.076 0.000 2.211 55 K HA 0.689 5.012 4.320 0.004 0.000 0.275 55 K C -0.853 175.771 176.600 0.040 0.000 1.024 55 K CA -0.568 55.759 56.287 0.067 0.000 0.887 55 K CB 1.490 34.024 32.500 0.056 0.000 1.084 55 K HN 0.688 nan 8.250 nan 0.000 0.463 56 V N 0.695 120.636 119.914 0.045 0.000 3.158 56 V HA 0.647 4.769 4.120 0.004 0.000 0.311 56 V C -0.958 175.146 176.094 0.017 0.000 1.181 56 V CA -1.282 61.028 62.300 0.017 0.000 1.054 56 V CB 1.799 33.643 31.823 0.034 0.000 1.085 56 V HN 0.769 nan 8.190 nan 0.000 0.446 57 R N 1.186 121.666 120.500 -0.034 0.000 2.387 57 R HA 0.494 4.837 4.340 0.004 0.000 0.314 57 R C -0.764 175.560 176.300 0.040 0.000 0.958 57 R CA -0.471 55.594 56.100 -0.059 0.000 0.846 57 R CB 1.920 31.917 30.300 -0.506 0.000 1.147 57 R HN 0.887 nan 8.270 nan 0.000 0.447 58 Q N 3.289 123.129 119.800 0.067 0.000 2.278 58 Q HA 0.225 4.567 4.340 0.004 0.000 0.257 58 Q C -1.444 174.526 176.000 -0.050 0.000 0.928 58 Q CA -0.381 55.459 55.803 0.062 0.000 0.932 58 Q CB 0.796 29.575 28.738 0.069 0.000 1.221 58 Q HN 0.518 nan 8.270 nan 0.000 0.434 59 Y N 2.070 122.437 120.300 0.112 0.000 2.393 59 Y HA 0.347 4.899 4.550 0.004 0.000 0.341 59 Y C -0.220 175.722 175.900 0.069 0.000 0.988 59 Y CA -0.763 57.401 58.100 0.107 0.000 1.078 59 Y CB 1.755 40.264 38.460 0.082 0.000 1.203 59 Y HN 0.594 nan 8.280 nan 0.000 0.453 60 D N 1.757 122.272 120.400 0.193 0.000 2.272 60 D HA 0.209 4.851 4.640 0.004 0.000 0.247 60 D C -0.584 175.782 176.300 0.110 0.000 0.990 60 D CA -0.456 53.616 54.000 0.120 0.000 0.931 60 D CB 1.422 42.266 40.800 0.074 0.000 1.195 60 D HN 0.586 nan 8.370 nan 0.000 0.477 61 Q N 0.019 119.864 119.800 0.075 0.000 2.439 61 Q HA -0.171 4.172 4.340 0.004 0.000 0.325 61 Q C -0.515 175.520 176.000 0.058 0.000 1.372 61 Q CA 0.414 56.252 55.803 0.058 0.000 0.909 61 Q CB -0.884 27.884 28.738 0.050 0.000 1.167 61 Q HN 0.340 nan 8.270 nan 0.000 0.418 62 I N 1.063 121.668 120.570 0.057 0.000 2.392 62 I HA 0.261 4.433 4.170 0.004 0.000 0.295 62 I C 0.419 176.549 176.117 0.021 0.000 0.985 62 I CA -0.740 60.582 61.300 0.037 0.000 1.221 62 I CB 1.327 39.346 38.000 0.032 0.000 1.366 62 I HN 0.263 nan 8.210 nan 0.000 0.467 63 L N 7.831 129.061 121.223 0.011 0.000 2.276 63 L HA 0.525 4.868 4.340 0.004 0.000 0.286 63 L C -0.541 176.330 176.870 0.003 0.000 1.061 63 L CA -0.029 54.817 54.840 0.009 0.000 0.807 63 L CB 0.795 42.859 42.059 0.008 0.000 1.177 63 L HN 0.436 nan 8.230 nan 0.000 0.429 64 I N 4.081 124.656 120.570 0.008 0.000 2.689 64 I HA 0.354 4.527 4.170 0.004 0.000 0.299 64 I C -0.505 175.621 176.117 0.016 0.000 1.059 64 I CA -0.703 60.600 61.300 0.005 0.000 1.055 64 I CB 2.730 40.732 38.000 0.003 0.000 1.243 64 I HN 0.572 nan 8.210 nan 0.000 0.425 65 E N 5.815 126.025 120.200 0.016 0.000 2.129 65 E HA 0.534 4.886 4.350 0.004 0.000 0.268 65 E C -1.319 175.303 176.600 0.036 0.000 0.900 65 E CA -0.510 55.908 56.400 0.030 0.000 0.755 65 E CB 1.401 31.113 29.700 0.020 0.000 1.117 65 E HN 0.430 nan 8.360 nan 0.000 0.410 66 I N 4.622 125.227 120.570 0.060 0.000 2.405 66 I HA 0.184 4.357 4.170 0.004 0.000 0.280 66 I C -0.182 175.996 176.117 0.102 0.000 1.027 66 I CA -0.764 60.564 61.300 0.046 0.000 1.161 66 I CB 1.070 39.073 38.000 0.005 0.000 1.300 66 I HN 0.744 nan 8.210 nan 0.000 0.463 67 C N 4.839 124.192 119.300 0.089 0.000 4.454 67 C HA -0.163 4.300 4.460 0.004 0.000 0.298 67 C C 1.632 176.744 174.990 0.203 0.000 1.384 67 C CA 0.613 59.707 59.018 0.127 0.000 2.002 67 C CB -2.404 25.405 27.740 0.116 0.000 1.249 67 C HN 1.274 nan 8.230 nan 0.000 0.783 68 G N -1.504 107.366 108.800 0.117 0.000 2.268 68 G HA2 -0.234 3.729 3.960 0.004 0.000 0.240 68 G HA3 -0.234 3.729 3.960 0.004 0.000 0.240 68 G C -0.291 174.597 174.900 -0.019 0.000 1.010 68 G CA 0.519 45.633 45.100 0.023 0.000 0.618 68 G HN 0.869 nan 8.290 nan 0.000 0.516 69 H N 1.481 120.548 119.070 -0.005 0.000 2.690 69 H HA 0.632 5.191 4.556 0.005 0.000 0.314 69 H C 0.461 175.786 175.328 -0.005 0.000 1.069 69 H CA -0.021 56.024 56.048 -0.005 0.000 1.436 69 H CB 0.973 30.732 29.762 -0.006 0.000 1.462 69 H HN 0.163 nan 8.280 nan 0.000 0.511 70 K N 1.720 122.171 120.400 0.085 0.000 2.270 70 K HA 0.649 4.971 4.320 0.004 0.000 0.276 70 K C -0.439 176.194 176.600 0.056 0.000 1.023 70 K CA -0.282 56.036 56.287 0.051 0.000 0.955 70 K CB 1.059 33.574 32.500 0.024 0.000 0.975 70 K HN 0.769 nan 8.250 nan 0.000 0.471 71 A N 2.912 125.755 122.820 0.038 0.000 2.549 71 A HA 0.726 5.049 4.320 0.004 0.000 0.297 71 A C -1.242 176.355 177.584 0.022 0.000 1.061 71 A CA -0.744 51.311 52.037 0.030 0.000 0.690 71 A CB 0.885 19.899 19.000 0.025 0.000 1.287 71 A HN 0.604 nan 8.150 nan 0.000 0.402 72 I N 0.915 121.497 120.570 0.020 0.000 2.608 72 I HA 0.788 4.961 4.170 0.004 0.000 0.295 72 I C 0.563 176.693 176.117 0.023 0.000 1.049 72 I CA -0.326 60.987 61.300 0.021 0.000 1.063 72 I CB 2.499 40.511 38.000 0.021 0.000 1.248 72 I HN 1.060 nan 8.210 nan 0.000 0.424 73 G N 2.607 111.424 108.800 0.029 0.000 2.320 73 G HA2 0.254 4.217 3.960 0.004 0.000 0.296 73 G HA3 0.254 4.217 3.960 0.004 0.000 0.296 73 G C -1.344 173.584 174.900 0.047 0.000 1.306 73 G CA -0.657 44.462 45.100 0.032 0.000 0.836 73 G HN 0.388 nan 8.290 nan 0.000 0.517 74 T N 0.137 114.721 114.554 0.050 0.000 2.884 74 T HA 0.518 4.870 4.350 0.004 0.000 0.298 74 T C -0.174 174.570 174.700 0.073 0.000 0.998 74 T CA 0.028 62.171 62.100 0.071 0.000 1.124 74 T CB 1.332 70.237 68.868 0.062 0.000 0.931 74 T HN 0.666 nan 8.240 nan 0.000 0.531 75 V N 4.873 124.852 119.914 0.109 0.000 2.577 75 V HA 0.422 4.544 4.120 0.004 0.000 0.303 75 V C -0.288 175.898 176.094 0.153 0.000 1.042 75 V CA -0.860 61.497 62.300 0.096 0.000 0.872 75 V CB 1.630 33.489 31.823 0.059 0.000 0.998 75 V HN 0.706 nan 8.190 nan 0.000 0.423 76 L N 4.958 126.244 121.223 0.104 0.000 2.325 76 L HA 0.732 5.075 4.340 0.004 0.000 0.279 76 L C -0.646 176.273 176.870 0.083 0.000 1.054 76 L CA -0.849 54.057 54.840 0.110 0.000 0.804 76 L CB 1.864 43.963 42.059 0.066 0.000 1.200 76 L HN 0.322 nan 8.230 nan 0.000 0.436 77 V N 1.552 121.521 119.914 0.091 0.000 2.531 77 V HA 0.918 5.041 4.120 0.004 0.000 0.301 77 V C 0.261 176.350 176.094 -0.008 0.000 1.034 77 V CA -0.247 62.072 62.300 0.031 0.000 0.865 77 V CB 1.431 33.276 31.823 0.038 0.000 0.995 77 V HN 1.005 nan 8.190 nan 0.000 0.424 78 G N 4.733 113.522 108.800 -0.018 0.000 2.489 78 G HA2 0.498 4.461 3.960 0.004 0.000 0.305 78 G HA3 0.498 4.461 3.960 0.004 0.000 0.305 78 G C -3.064 171.824 174.900 -0.020 0.000 1.311 78 G CA -0.585 44.501 45.100 -0.024 0.000 0.813 78 G HN 0.389 nan 8.290 nan 0.000 0.480 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.254 177.548 177.300 -0.009 0.000 1.714 79 P CA 0.368 63.462 63.100 -0.012 0.000 0.908 79 P CB -0.273 31.423 31.700 -0.006 0.000 1.893 80 T N 1.394 115.941 114.554 -0.012 0.000 2.897 80 T HA 0.273 4.625 4.350 0.004 0.000 0.294 80 T C -1.320 173.372 174.700 -0.013 0.000 1.004 80 T CA -1.715 60.377 62.100 -0.012 0.000 1.106 80 T CB 0.682 69.542 68.868 -0.014 0.000 0.949 80 T HN -0.008 nan 8.240 nan 0.000 0.520 81 P HA 0.093 nan 4.420 nan 0.000 0.218 81 P C -0.096 177.197 177.300 -0.011 0.000 1.149 81 P CA 0.383 63.477 63.100 -0.011 0.000 0.817 81 P CB 0.231 31.925 31.700 -0.011 0.000 0.785 82 V N -0.940 118.966 119.914 -0.013 0.000 3.049 82 V HA 0.366 4.489 4.120 0.004 0.000 0.309 82 V C -1.390 174.696 176.094 -0.014 0.000 1.148 82 V CA -1.182 61.111 62.300 -0.012 0.000 0.990 82 V CB 2.160 33.976 31.823 -0.011 0.000 1.039 82 V HN -0.211 nan 8.190 nan 0.000 0.430 83 N N 4.547 123.238 118.700 -0.014 0.000 2.483 83 N HA 0.419 5.162 4.740 0.004 0.000 0.264 83 N C -0.748 174.753 175.510 -0.015 0.000 1.197 83 N CA 0.391 53.432 53.050 -0.015 0.000 0.927 83 N CB 0.909 39.387 38.487 -0.015 0.000 1.065 83 N HN 0.596 nan 8.380 nan 0.000 0.461 84 I N 2.847 123.408 120.570 -0.015 0.000 2.466 84 I HA 0.289 4.461 4.170 0.004 0.000 0.289 84 I C -0.369 175.739 176.117 -0.015 0.000 1.026 84 I CA -0.720 60.571 61.300 -0.016 0.000 1.078 84 I CB 1.886 39.875 38.000 -0.018 0.000 1.249 84 I HN 0.156 nan 8.210 nan 0.000 0.429 85 I N 5.392 125.951 120.570 -0.017 0.000 2.307 85 I HA 0.346 4.519 4.170 0.004 0.000 0.289 85 I C 0.846 176.951 176.117 -0.021 0.000 1.021 85 I CA 0.084 61.374 61.300 -0.018 0.000 1.224 85 I CB 0.706 38.693 38.000 -0.021 0.000 1.376 85 I HN 0.624 nan 8.210 nan 0.000 0.470 86 G N 5.750 114.540 108.800 -0.016 0.000 2.537 86 G HA2 0.347 4.309 3.960 0.004 0.000 0.297 86 G HA3 0.347 4.309 3.960 0.004 0.000 0.297 86 G C 0.950 175.838 174.900 -0.020 0.000 1.310 86 G CA -0.500 44.589 45.100 -0.018 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.169 120.656 120.500 -0.021 0.000 2.139 87 R HA -0.157 4.186 4.340 0.004 0.000 0.243 87 R C 2.388 178.679 176.300 -0.016 0.000 1.145 87 R CA 1.555 57.641 56.100 -0.023 0.000 0.976 87 R CB -0.230 30.057 30.300 -0.022 0.000 0.866 87 R HN 0.722 nan 8.270 nan 0.000 0.449 88 N N 1.130 119.825 118.700 -0.009 0.000 2.272 88 N HA -0.193 4.549 4.740 0.004 0.000 0.185 88 N C 1.492 177.000 175.510 -0.003 0.000 1.014 88 N CA 1.435 54.483 53.050 -0.002 0.000 0.870 88 N CB -0.174 38.317 38.487 0.007 0.000 0.975 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 L N -0.328 120.891 121.223 -0.007 0.000 2.537 89 L HA 0.242 4.585 4.340 0.004 0.000 0.224 89 L C 2.324 179.181 176.870 -0.022 0.000 1.065 89 L CA -0.041 54.793 54.840 -0.009 0.000 0.860 89 L CB -0.009 42.047 42.059 -0.006 0.000 1.086 89 L HN -0.015 nan 8.230 nan 0.000 0.482 90 L N 0.131 121.336 121.223 -0.030 0.000 2.131 90 L HA -0.169 4.174 4.340 0.004 0.000 0.210 90 L C 2.780 179.622 176.870 -0.047 0.000 1.092 90 L CA 1.874 56.686 54.840 -0.046 0.000 0.759 90 L CB -0.854 41.176 42.059 -0.049 0.000 0.903 90 L HN 0.437 nan 8.230 nan 0.000 0.435 91 T N -3.727 110.807 114.554 -0.034 0.000 2.821 91 T HA -0.185 4.168 4.350 0.004 0.000 0.267 91 T C 1.819 176.504 174.700 -0.023 0.000 1.046 91 T CA 0.677 62.760 62.100 -0.030 0.000 1.139 91 T CB -0.212 68.643 68.868 -0.021 0.000 0.871 91 T HN 0.228 nan 8.240 nan 0.000 0.454 92 Q N 1.416 121.206 119.800 -0.016 0.000 2.226 92 Q HA 0.078 4.420 4.340 0.004 0.000 0.204 92 Q C 2.347 178.345 176.000 -0.003 0.000 0.975 92 Q CA 1.105 56.905 55.803 -0.004 0.000 0.866 92 Q CB -0.500 28.241 28.738 0.004 0.000 0.915 92 Q HN 0.910 nan 8.270 nan 0.000 0.440 93 I N -4.339 116.210 120.570 -0.034 0.000 3.875 93 I HA 0.393 4.565 4.170 0.004 0.000 0.329 93 I C 0.776 176.838 176.117 -0.091 0.000 1.295 93 I CA 0.468 61.725 61.300 -0.071 0.000 1.129 93 I CB -0.015 37.877 38.000 -0.181 0.000 1.008 93 I HN 0.099 nan 8.210 nan 0.000 0.413 94 G N 1.574 110.342 108.800 -0.054 0.000 2.176 94 G HA2 -0.310 3.653 3.960 0.004 0.000 0.252 94 G HA3 -0.310 3.653 3.960 0.004 0.000 0.252 94 G C 0.230 175.089 174.900 -0.069 0.000 1.024 94 G CA 0.118 45.189 45.100 -0.047 0.000 0.755 94 G HN 0.612 nan 8.290 nan 0.000 0.507 95 C N 1.858 121.108 119.300 -0.083 0.000 2.585 95 C HA 0.808 5.270 4.460 0.004 0.000 0.406 95 C C 1.153 176.096 174.990 -0.078 0.000 1.312 95 C CA 0.869 59.834 59.018 -0.088 0.000 1.924 95 C CB -0.308 27.377 27.740 -0.092 0.000 2.578 95 C HN 1.168 nan 8.230 nan 0.000 0.580 96 T N 4.464 118.968 114.554 -0.084 0.000 2.864 96 T HA 0.614 4.967 4.350 0.004 0.000 0.299 96 T C -1.109 173.518 174.700 -0.121 0.000 1.166 96 T CA -0.889 61.153 62.100 -0.096 0.000 1.007 96 T CB 1.146 69.961 68.868 -0.089 0.000 1.219 96 T HN 0.424 nan 8.240 nan 0.000 0.506 97 L N 2.126 123.250 121.223 -0.165 0.000 2.295 97 L HA 0.613 4.955 4.340 0.004 0.000 0.285 97 L C -0.791 175.901 176.870 -0.296 0.000 1.035 97 L CA -0.436 54.265 54.840 -0.231 0.000 0.806 97 L CB 0.913 42.798 42.059 -0.290 0.000 1.214 97 L HN 0.793 nan 8.230 nan 0.000 0.426 98 N N 3.734 122.281 118.700 -0.255 0.000 2.461 98 N HA 0.494 5.236 4.740 0.004 0.000 0.284 98 N C -0.801 174.634 175.510 -0.125 0.000 1.049 98 N CA -0.447 52.478 53.050 -0.207 0.000 0.889 98 N CB 1.176 39.606 38.487 -0.094 0.000 1.365 98 N HN 0.163 nan 8.380 nan 0.000 0.499 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574