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 2aoe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.965 120.774 119.800 0.014 0.000 2.333 2 Q HA 0.625 4.965 4.340 -0.001 0.000 0.265 2 Q C -1.067 174.941 176.000 0.013 0.000 0.989 2 Q CA -0.670 55.139 55.803 0.010 0.000 0.842 2 Q CB 0.986 29.732 28.738 0.015 0.000 1.262 2 Q HN 0.392 nan 8.270 nan 0.000 0.451 3 I N 4.336 124.908 120.570 0.003 0.000 2.330 3 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 3 I C 0.572 176.684 176.117 -0.008 0.000 1.001 3 I CA -0.715 60.588 61.300 0.005 0.000 1.193 3 I CB 1.575 39.573 38.000 -0.004 0.000 1.345 3 I HN 0.706 nan 8.210 nan 0.000 0.461 4 T N 3.704 118.264 114.554 0.010 0.000 2.816 4 T HA 0.466 4.816 4.350 -0.001 0.000 0.282 4 T C 0.441 175.099 174.700 -0.070 0.000 0.993 4 T CA -0.602 61.469 62.100 -0.048 0.000 0.994 4 T CB 1.461 70.331 68.868 0.004 0.000 1.025 4 T HN 0.490 nan 8.240 nan 0.000 0.529 5 L N -0.025 121.070 121.223 -0.214 0.000 3.066 5 L HA 0.326 4.665 4.340 -0.001 0.000 0.265 5 L C 1.080 177.877 176.870 -0.122 0.000 1.232 5 L CA -0.573 54.174 54.840 -0.155 0.000 1.031 5 L CB -0.209 41.740 42.059 -0.183 0.000 1.379 5 L HN 0.781 nan 8.230 nan 0.000 0.563 6 W N 0.851 122.147 121.300 -0.008 0.000 2.374 6 W HA -0.088 4.571 4.660 -0.001 0.000 0.288 6 W C 1.153 177.667 176.519 -0.009 0.000 1.218 6 W CA 0.348 57.688 57.345 -0.009 0.000 1.245 6 W CB 0.242 29.699 29.460 -0.006 0.000 1.126 6 W HN -0.034 nan 8.180 nan 0.000 0.545 7 K N 0.162 120.685 120.400 0.205 0.000 2.352 7 K HA 0.393 4.713 4.320 -0.001 0.000 0.240 7 K C -0.297 176.339 176.600 0.060 0.000 1.017 7 K CA -1.233 55.123 56.287 0.115 0.000 0.851 7 K CB 0.620 33.179 32.500 0.098 0.000 1.261 7 K HN -0.184 nan 8.250 nan 0.000 0.451 8 R N 1.981 122.504 120.500 0.038 0.000 2.522 8 R HA 0.068 4.408 4.340 -0.001 0.000 0.284 8 R C -1.895 174.414 176.300 0.015 0.000 1.032 8 R CA -1.115 54.996 56.100 0.018 0.000 1.049 8 R CB -0.185 30.122 30.300 0.012 0.000 0.956 8 R HN 0.264 nan 8.270 nan 0.000 0.422 9 P HA 0.072 nan 4.420 nan 0.000 0.252 9 P C -0.774 176.526 177.300 0.000 0.000 1.727 9 P CA 0.208 63.309 63.100 0.001 0.000 1.134 9 P CB 0.178 31.872 31.700 -0.010 0.000 1.876 10 L N 3.615 124.842 121.223 0.006 0.000 2.307 10 L HA 0.548 4.888 4.340 -0.001 0.000 0.282 10 L C 0.800 177.673 176.870 0.006 0.000 1.051 10 L CA -0.882 53.961 54.840 0.005 0.000 0.804 10 L CB 1.728 43.791 42.059 0.007 0.000 1.197 10 L HN 0.131 nan 8.230 nan 0.000 0.431 11 V N -0.836 119.080 119.914 0.004 0.000 3.130 11 V HA 0.612 4.731 4.120 -0.001 0.000 0.310 11 V C -0.145 175.954 176.094 0.008 0.000 1.158 11 V CA -0.656 61.648 62.300 0.007 0.000 1.029 11 V CB 1.890 33.716 31.823 0.006 0.000 1.057 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 4.093 118.655 114.554 0.012 0.000 2.856 12 T HA 0.688 5.038 4.350 -0.001 0.000 0.292 12 T C -0.008 174.700 174.700 0.013 0.000 0.980 12 T CA 0.108 62.214 62.100 0.011 0.000 1.091 12 T CB 0.594 69.469 68.868 0.012 0.000 0.936 12 T HN 0.965 nan 8.240 nan 0.000 0.503 13 I N -0.329 120.246 120.570 0.008 0.000 2.957 13 I HA 0.832 5.001 4.170 -0.001 0.000 0.310 13 I C -0.774 175.344 176.117 0.003 0.000 1.063 13 I CA -1.354 59.951 61.300 0.008 0.000 1.033 13 I CB 2.280 40.281 38.000 0.003 0.000 1.230 13 I HN 0.360 nan 8.210 nan 0.000 0.447 14 K N 4.553 124.955 120.400 0.003 0.000 2.463 14 K HA 0.705 5.025 4.320 -0.001 0.000 0.255 14 K C -1.807 174.788 176.600 -0.009 0.000 0.942 14 K CA -0.591 55.693 56.287 -0.004 0.000 0.814 14 K CB 2.009 34.508 32.500 -0.002 0.000 1.122 14 K HN 0.797 nan 8.250 nan 0.000 0.425 15 I N 2.785 123.343 120.570 -0.019 0.000 2.607 15 I HA 0.405 4.574 4.170 -0.001 0.000 0.290 15 I C 0.365 176.457 176.117 -0.042 0.000 1.129 15 I CA 0.027 61.308 61.300 -0.030 0.000 1.042 15 I CB 1.821 39.799 38.000 -0.037 0.000 1.242 15 I HN 0.845 nan 8.210 nan 0.000 0.421 16 G N 4.570 113.342 108.800 -0.047 0.000 2.258 16 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.274 16 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.274 16 G C 1.066 175.944 174.900 -0.037 0.000 1.021 16 G CA 0.562 45.630 45.100 -0.053 0.000 0.798 16 G HN 2.114 nan 8.290 nan 0.000 0.507 17 G N -2.100 106.684 108.800 -0.026 0.000 2.179 17 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.260 17 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.260 17 G C 0.210 175.100 174.900 -0.018 0.000 0.977 17 G CA 1.079 46.168 45.100 -0.019 0.000 0.641 17 G HN 1.184 nan 8.290 nan 0.000 0.533 18 Q N -0.351 119.436 119.800 -0.022 0.000 2.282 18 Q HA 0.681 5.021 4.340 -0.001 0.000 0.260 18 Q C 0.154 176.144 176.000 -0.016 0.000 0.964 18 Q CA -0.704 55.087 55.803 -0.021 0.000 0.880 18 Q CB 1.818 30.540 28.738 -0.027 0.000 1.286 18 Q HN 0.354 nan 8.270 nan 0.000 0.445 19 L N 2.823 124.039 121.223 -0.012 0.000 2.305 19 L HA 0.401 4.740 4.340 -0.001 0.000 0.281 19 L C -0.046 176.818 176.870 -0.010 0.000 1.085 19 L CA 0.063 54.898 54.840 -0.008 0.000 0.813 19 L CB 0.463 42.519 42.059 -0.005 0.000 1.157 19 L HN 0.431 nan 8.230 nan 0.000 0.436 20 K N 2.331 122.726 120.400 -0.009 0.000 2.482 20 K HA 0.473 4.793 4.320 -0.001 0.000 0.257 20 K C -1.206 175.391 176.600 -0.005 0.000 0.969 20 K CA -1.059 55.222 56.287 -0.009 0.000 0.842 20 K CB 2.311 34.802 32.500 -0.014 0.000 1.359 20 K HN 0.333 nan 8.250 nan 0.000 0.441 21 E N 0.792 120.989 120.200 -0.005 0.000 2.231 21 E HA 0.573 4.922 4.350 -0.001 0.000 0.277 21 E C -0.970 175.627 176.600 -0.005 0.000 0.999 21 E CA -0.517 55.881 56.400 -0.003 0.000 0.827 21 E CB 1.893 31.593 29.700 -0.001 0.000 1.101 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 2.212 125.030 122.820 -0.003 0.000 2.572 22 A HA 0.539 4.858 4.320 -0.001 0.000 0.295 22 A C -1.482 176.099 177.584 -0.006 0.000 1.072 22 A CA -0.726 51.308 52.037 -0.006 0.000 0.691 22 A CB 1.235 20.231 19.000 -0.006 0.000 1.291 22 A HN 0.415 nan 8.150 nan 0.000 0.404 23 L N 1.481 122.700 121.223 -0.008 0.000 2.292 23 L HA 0.557 4.896 4.340 -0.001 0.000 0.284 23 L C -0.710 176.153 176.870 -0.012 0.000 1.065 23 L CA -0.232 54.602 54.840 -0.009 0.000 0.806 23 L CB 0.685 42.738 42.059 -0.011 0.000 1.175 23 L HN 0.571 nan 8.230 nan 0.000 0.431 24 L N 4.985 126.199 121.223 -0.014 0.000 2.325 24 L HA 0.304 4.643 4.340 -0.001 0.000 0.284 24 L C -0.485 176.373 176.870 -0.019 0.000 1.089 24 L CA -0.113 54.717 54.840 -0.018 0.000 0.836 24 L CB 0.425 42.470 42.059 -0.022 0.000 1.184 24 L HN 0.580 nan 8.230 nan 0.000 0.444 25 D N 1.960 122.349 120.400 -0.019 0.000 2.420 25 D HA 0.109 4.748 4.640 -0.001 0.000 0.255 25 D C 1.146 177.435 176.300 -0.019 0.000 1.185 25 D CA -0.406 53.582 54.000 -0.020 0.000 0.904 25 D CB 1.470 42.258 40.800 -0.020 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.253 114.289 114.554 -0.020 0.000 3.072 26 T HA 0.030 4.379 4.350 -0.001 0.000 0.266 26 T C 1.663 176.353 174.700 -0.016 0.000 1.127 26 T CA 0.635 62.726 62.100 -0.016 0.000 1.107 26 T CB 0.071 68.931 68.868 -0.013 0.000 0.910 26 T HN 0.300 nan 8.240 nan 0.000 0.513 27 G N 0.550 109.337 108.800 -0.022 0.000 2.985 27 G HA2 0.509 4.469 3.960 -0.001 0.000 0.209 27 G HA3 0.509 4.469 3.960 -0.001 0.000 0.209 27 G C 0.379 175.264 174.900 -0.025 0.000 1.165 27 G CA -0.001 45.085 45.100 -0.024 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.323 123.131 122.820 -0.021 0.000 2.288 28 A HA 0.539 4.859 4.320 -0.001 0.000 0.320 28 A C 0.649 178.227 177.584 -0.010 0.000 1.217 28 A CA -0.515 51.510 52.037 -0.019 0.000 0.840 28 A CB 0.959 19.947 19.000 -0.019 0.000 1.179 28 A HN 0.038 nan 8.150 nan 0.000 0.504 29 D N 0.921 121.316 120.400 -0.008 0.000 2.144 29 D HA -0.052 4.588 4.640 -0.001 0.000 0.200 29 D C -0.085 176.220 176.300 0.007 0.000 0.978 29 D CA 1.549 55.550 54.000 0.002 0.000 0.833 29 D CB 0.263 41.067 40.800 0.006 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.470 30 D N -0.532 119.872 120.400 0.007 0.000 2.419 30 D HA 0.262 4.901 4.640 -0.001 0.000 0.234 30 D C -0.335 175.972 176.300 0.011 0.000 1.014 30 D CA -0.317 53.692 54.000 0.015 0.000 0.919 30 D CB 1.736 42.549 40.800 0.022 0.000 1.366 30 D HN -0.273 nan 8.370 nan 0.000 0.490 31 T N 0.582 115.147 114.554 0.017 0.000 2.799 31 T HA 0.474 4.824 4.350 -0.001 0.000 0.286 31 T C -0.174 174.536 174.700 0.017 0.000 0.973 31 T CA -0.469 61.639 62.100 0.013 0.000 1.035 31 T CB 0.909 69.787 68.868 0.015 0.000 0.932 31 T HN 0.050 nan 8.240 nan 0.000 0.469 32 V N 5.236 125.154 119.914 0.008 0.000 2.525 32 V HA 0.524 4.644 4.120 -0.001 0.000 0.299 32 V C -0.716 175.377 176.094 -0.002 0.000 1.034 32 V CA -0.954 61.351 62.300 0.008 0.000 0.863 32 V CB 1.689 33.514 31.823 0.002 0.000 0.999 32 V HN 0.707 nan 8.190 nan 0.000 0.423 33 I N 3.203 123.771 120.570 -0.003 0.000 2.646 33 I HA 0.438 4.608 4.170 -0.001 0.000 0.299 33 I C 0.639 176.744 176.117 -0.021 0.000 1.036 33 I CA -0.692 60.598 61.300 -0.016 0.000 1.074 33 I CB 2.149 40.133 38.000 -0.026 0.000 1.258 33 I HN 0.921 nan 8.210 nan 0.000 0.430 34 E N 4.614 124.800 120.200 -0.023 0.000 2.442 34 E HA 0.023 4.372 4.350 -0.001 0.000 0.260 34 E C -0.557 176.022 176.600 -0.036 0.000 1.148 34 E CA -0.485 55.900 56.400 -0.026 0.000 0.976 34 E CB 0.567 30.254 29.700 -0.023 0.000 0.967 34 E HN 0.338 nan 8.360 nan 0.000 0.454 35 E N 1.357 121.535 120.200 -0.036 0.000 2.465 35 E HA 0.024 4.374 4.350 -0.001 0.000 0.260 35 E C 0.173 176.740 176.600 -0.054 0.000 0.980 35 E CA 0.759 57.131 56.400 -0.048 0.000 0.927 35 E CB 0.282 29.956 29.700 -0.043 0.000 0.934 35 E HN 0.514 nan 8.360 nan 0.000 0.459 36 M N -1.032 118.524 119.600 -0.073 0.000 2.833 36 M HA 0.378 4.858 4.480 -0.001 0.000 0.270 36 M C -1.263 174.967 176.300 -0.117 0.000 1.209 36 M CA -0.900 54.349 55.300 -0.085 0.000 0.826 36 M CB 1.698 34.243 32.600 -0.092 0.000 1.657 36 M HN 0.059 nan 8.290 nan 0.000 0.492 37 S N 1.742 117.376 115.700 -0.110 0.000 2.508 37 S HA 0.847 5.316 4.470 -0.001 0.000 0.284 37 S C -0.638 173.836 174.600 -0.210 0.000 1.192 37 S CA -0.780 57.346 58.200 -0.123 0.000 1.070 37 S CB 1.098 64.267 63.200 -0.052 0.000 1.004 37 S HN 0.562 nan 8.310 nan 0.000 0.493 38 L N 2.583 123.595 121.223 -0.352 0.000 2.371 38 L HA 0.599 4.938 4.340 -0.001 0.000 0.262 38 L C -2.337 174.429 176.870 -0.172 0.000 1.006 38 L CA -2.361 52.225 54.840 -0.424 0.000 0.818 38 L CB 2.122 43.635 42.059 -0.909 0.000 1.354 38 L HN 0.433 nan 8.230 nan 0.000 0.415 39 P HA 0.437 nan 4.420 nan 0.000 0.276 39 P C 0.010 177.428 177.300 0.198 0.000 1.244 39 P CA 0.182 63.328 63.100 0.076 0.000 0.801 39 P CB 1.180 32.906 31.700 0.043 0.000 1.006 40 G N 0.892 109.819 108.800 0.211 0.000 2.660 40 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 40 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 40 G C -0.706 174.359 174.900 0.275 0.000 1.345 40 G CA -0.751 44.474 45.100 0.208 0.000 0.877 40 G HN 0.714 nan 8.290 nan 0.000 0.549 41 R N -0.131 120.458 120.500 0.149 0.000 2.560 41 R HA 0.615 4.954 4.340 -0.001 0.000 0.270 41 R C 0.417 176.716 176.300 -0.002 0.000 1.074 41 R CA 0.271 56.377 56.100 0.009 0.000 1.140 41 R CB 0.692 30.945 30.300 -0.079 0.000 1.073 41 R HN 0.740 nan 8.270 nan 0.000 0.527 42 W N 0.545 121.685 121.300 -0.266 0.000 3.047 42 W HA 0.520 5.180 4.660 0.001 0.000 0.341 42 W C -1.576 174.786 176.519 -0.262 0.000 1.225 42 W CA -1.082 55.975 57.345 -0.480 0.000 1.150 42 W CB 0.802 29.614 29.460 -1.080 0.000 1.470 42 W HN 0.508 nan 8.180 nan 0.000 0.578 43 K N 0.950 121.413 120.400 0.105 0.000 2.469 43 K HA 0.592 4.911 4.320 -0.001 0.000 0.254 43 K C -2.977 173.794 176.600 0.285 0.000 0.939 43 K CA -1.849 54.464 56.287 0.043 0.000 0.812 43 K CB 2.650 35.125 32.500 -0.041 0.000 1.301 43 K HN -0.012 nan 8.250 nan 0.000 0.433 44 P HA 0.164 nan 4.420 nan 0.000 0.275 44 P C -1.323 176.049 177.300 0.120 0.000 1.228 44 P CA -0.264 62.976 63.100 0.232 0.000 0.786 44 P CB 1.026 32.848 31.700 0.203 0.000 0.927 45 K N 1.920 122.381 120.400 0.102 0.000 2.532 45 K HA 0.522 4.842 4.320 -0.001 0.000 0.265 45 K C -1.086 175.569 176.600 0.092 0.000 0.948 45 K CA -0.751 55.586 56.287 0.084 0.000 0.842 45 K CB 1.611 34.160 32.500 0.082 0.000 1.392 45 K HN 0.327 nan 8.250 nan 0.000 0.436 46 M N 5.129 124.794 119.600 0.107 0.000 2.294 46 M HA 0.440 4.920 4.480 -0.001 0.000 0.335 46 M C -0.308 176.161 176.300 0.282 0.000 1.079 46 M CA -0.766 54.642 55.300 0.180 0.000 0.982 46 M CB 1.006 33.674 32.600 0.114 0.000 1.651 46 M HN 0.599 nan 8.290 nan 0.000 0.437 47 I N -0.457 120.282 120.570 0.282 0.000 2.689 47 I HA 1.014 5.183 4.170 -0.001 0.000 0.299 47 I C -0.251 175.801 176.117 -0.108 0.000 1.059 47 I CA -0.741 60.647 61.300 0.148 0.000 1.055 47 I CB 2.377 40.404 38.000 0.045 0.000 1.243 47 I HN 0.638 nan 8.210 nan 0.000 0.425 48 G N 2.002 110.481 108.800 -0.534 0.000 2.569 48 G HA2 0.862 4.821 3.960 -0.001 0.000 0.300 48 G HA3 0.862 4.821 3.960 -0.001 0.000 0.300 48 G C -0.780 173.789 174.900 -0.552 0.000 1.269 48 G CA -0.568 43.826 45.100 -1.178 0.000 0.959 48 G HN 1.177 nan 8.290 nan 0.000 0.478 49 G N -1.119 107.404 108.800 -0.462 0.000 2.500 49 G HA2 0.408 4.368 3.960 -0.001 0.000 0.299 49 G HA3 0.408 4.368 3.960 -0.001 0.000 0.299 49 G C -0.883 173.910 174.900 -0.179 0.000 1.242 49 G CA -0.935 44.020 45.100 -0.241 0.000 0.859 49 G HN 0.688 nan 8.290 nan 0.000 0.481 50 I N 1.750 122.254 120.570 -0.110 0.000 2.710 50 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 50 I C 1.640 177.716 176.117 -0.068 0.000 1.181 50 I CA 2.145 63.401 61.300 -0.074 0.000 1.430 50 I CB 0.728 38.697 38.000 -0.051 0.000 1.367 50 I HN 1.436 nan 8.210 nan 0.000 0.577 51 G N 3.779 112.552 108.800 -0.046 0.000 2.217 51 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.246 51 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.246 51 G C 0.536 175.428 174.900 -0.013 0.000 0.990 51 G CA -0.072 45.013 45.100 -0.025 0.000 0.627 51 G HN 1.548 nan 8.290 nan 0.000 0.522 52 G N -1.285 107.484 108.800 -0.052 0.000 2.337 52 G HA2 0.365 4.325 3.960 -0.001 0.000 0.197 52 G HA3 0.365 4.325 3.960 -0.001 0.000 0.197 52 G C -0.513 174.299 174.900 -0.148 0.000 1.238 52 G CA -0.133 44.972 45.100 0.008 0.000 1.119 52 G HN 1.127 nan 8.290 nan 0.000 0.514 53 F N 0.918 120.869 119.950 0.003 0.000 2.507 53 F HA 0.813 5.340 4.527 -0.001 0.000 0.327 53 F C 1.010 176.812 175.800 0.003 0.000 1.068 53 F CA -0.375 57.628 58.000 0.004 0.000 0.965 53 F CB 1.831 40.834 39.000 0.006 0.000 1.192 53 F HN 0.646 nan 8.300 nan 0.000 0.476 54 I N -0.741 119.933 120.570 0.172 0.000 2.785 54 I HA 0.566 4.736 4.170 -0.001 0.000 0.302 54 I C -1.094 175.094 176.117 0.118 0.000 1.069 54 I CA -1.149 60.217 61.300 0.110 0.000 1.045 54 I CB 2.189 40.218 38.000 0.048 0.000 1.236 54 I HN 0.453 nan 8.210 nan 0.000 0.429 55 K N 3.974 124.422 120.400 0.079 0.000 2.234 55 K HA 0.644 4.963 4.320 -0.001 0.000 0.282 55 K C -0.795 175.826 176.600 0.035 0.000 1.039 55 K CA -0.551 55.774 56.287 0.064 0.000 0.928 55 K CB 1.432 33.962 32.500 0.050 0.000 1.039 55 K HN 0.672 nan 8.250 nan 0.000 0.470 56 V N 0.748 120.683 119.914 0.036 0.000 3.141 56 V HA 0.618 4.737 4.120 -0.001 0.000 0.312 56 V C -1.011 175.078 176.094 -0.009 0.000 1.157 56 V CA -1.264 61.040 62.300 0.007 0.000 1.041 56 V CB 1.819 33.660 31.823 0.030 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.626 122.079 120.500 -0.078 0.000 2.294 57 R HA 0.477 4.816 4.340 -0.001 0.000 0.319 57 R C -0.658 175.635 176.300 -0.013 0.000 0.984 57 R CA -0.427 55.580 56.100 -0.154 0.000 0.861 57 R CB 1.731 31.653 30.300 -0.630 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.545 123.362 119.800 0.029 0.000 2.331 58 Q HA 0.205 4.545 4.340 -0.001 0.000 0.257 58 Q C -1.463 174.537 176.000 -0.000 0.000 0.957 58 Q CA -0.454 55.390 55.803 0.067 0.000 0.923 58 Q CB 0.727 29.511 28.738 0.076 0.000 1.212 58 Q HN 0.511 nan 8.270 nan 0.000 0.443 59 Y N 2.402 122.774 120.300 0.121 0.000 2.352 59 Y HA 0.318 4.867 4.550 -0.001 0.000 0.339 59 Y C -0.161 175.787 175.900 0.079 0.000 0.992 59 Y CA -0.771 57.402 58.100 0.122 0.000 1.100 59 Y CB 1.492 40.008 38.460 0.094 0.000 1.192 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 1.749 122.269 120.400 0.200 0.000 2.332 60 D HA 0.212 4.851 4.640 -0.001 0.000 0.252 60 D C -0.404 175.966 176.300 0.117 0.000 1.050 60 D CA -0.449 53.628 54.000 0.128 0.000 0.970 60 D CB 1.172 42.022 40.800 0.083 0.000 1.141 60 D HN 0.565 nan 8.370 nan 0.000 0.485 61 Q N -0.317 119.532 119.800 0.081 0.000 2.452 61 Q HA -0.161 4.178 4.340 -0.001 0.000 0.318 61 Q C -0.634 175.403 176.000 0.062 0.000 1.386 61 Q CA 0.368 56.208 55.803 0.062 0.000 0.872 61 Q CB -0.840 27.930 28.738 0.054 0.000 1.151 61 Q HN 0.324 nan 8.270 nan 0.000 0.417 62 I N 1.089 121.696 120.570 0.061 0.000 2.353 62 I HA 0.348 4.518 4.170 -0.001 0.000 0.293 62 I C 0.784 176.915 176.117 0.024 0.000 0.992 62 I CA -0.566 60.756 61.300 0.037 0.000 1.268 62 I CB 1.077 39.095 38.000 0.030 0.000 1.387 62 I HN 0.177 nan 8.210 nan 0.000 0.478 63 I N 6.774 127.352 120.570 0.013 0.000 2.396 63 I HA 0.413 4.582 4.170 -0.001 0.000 0.292 63 I C 0.026 176.146 176.117 0.006 0.000 0.999 63 I CA -0.269 61.039 61.300 0.013 0.000 1.310 63 I CB 1.188 39.195 38.000 0.012 0.000 1.404 63 I HN 0.314 nan 8.210 nan 0.000 0.496 64 I N 5.051 125.628 120.570 0.011 0.000 2.647 64 I HA 0.307 4.476 4.170 -0.001 0.000 0.295 64 I C -0.600 175.529 176.117 0.020 0.000 1.078 64 I CA -0.704 60.601 61.300 0.009 0.000 1.048 64 I CB 2.246 40.251 38.000 0.008 0.000 1.239 64 I HN 0.557 nan 8.210 nan 0.000 0.421 65 E N 6.256 126.467 120.200 0.019 0.000 2.146 65 E HA 0.515 4.864 4.350 -0.001 0.000 0.282 65 E C -1.028 175.596 176.600 0.040 0.000 0.989 65 E CA -0.387 56.033 56.400 0.032 0.000 0.799 65 E CB 1.922 31.636 29.700 0.022 0.000 1.088 65 E HN 0.373 nan 8.360 nan 0.000 0.397 66 I N 2.416 123.025 120.570 0.066 0.000 2.382 66 I HA 0.280 4.449 4.170 -0.001 0.000 0.285 66 I C 0.359 176.534 176.117 0.096 0.000 1.007 66 I CA -0.493 60.840 61.300 0.055 0.000 1.142 66 I CB 1.496 39.512 38.000 0.027 0.000 1.289 66 I HN 0.716 nan 8.210 nan 0.000 0.453 67 A N 4.873 127.738 122.820 0.075 0.000 2.704 67 A HA -0.109 4.211 4.320 -0.001 0.000 0.299 67 A C 1.468 179.164 177.584 0.186 0.000 1.507 67 A CA 1.007 53.104 52.037 0.099 0.000 0.776 67 A CB -1.823 17.220 19.000 0.072 0.000 1.027 67 A HN 1.803 nan 8.150 nan 0.000 0.475 68 G N -2.542 106.332 108.800 0.124 0.000 2.176 68 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 68 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 68 G C -0.154 174.742 174.900 -0.006 0.000 0.979 68 G CA 0.880 46.011 45.100 0.052 0.000 0.641 68 G HN 1.739 nan 8.290 nan 0.000 0.530 69 H N 0.608 119.679 119.070 0.001 0.000 2.511 69 H HA 0.569 5.125 4.556 -0.001 0.000 0.328 69 H C 0.380 175.709 175.328 0.002 0.000 1.044 69 H CA -0.438 55.611 56.048 0.002 0.000 1.212 69 H CB 1.092 30.856 29.762 0.003 0.000 1.428 69 H HN 0.187 nan 8.280 nan 0.000 0.483 70 K N 1.932 122.380 120.400 0.079 0.000 2.270 70 K HA 0.673 4.992 4.320 -0.001 0.000 0.276 70 K C -0.477 176.160 176.600 0.061 0.000 1.023 70 K CA -0.405 55.914 56.287 0.053 0.000 0.955 70 K CB 0.949 33.463 32.500 0.023 0.000 0.975 70 K HN 0.698 nan 8.250 nan 0.000 0.471 71 A N 3.090 125.937 122.820 0.045 0.000 2.587 71 A HA 0.652 4.972 4.320 -0.001 0.000 0.293 71 A C -1.550 176.051 177.584 0.029 0.000 1.087 71 A CA -0.771 51.289 52.037 0.038 0.000 0.692 71 A CB 1.180 20.202 19.000 0.037 0.000 1.291 71 A HN 0.755 nan 8.150 nan 0.000 0.407 72 I N 0.506 121.092 120.570 0.027 0.000 2.608 72 I HA 0.800 4.969 4.170 -0.001 0.000 0.295 72 I C 0.157 176.291 176.117 0.030 0.000 1.049 72 I CA 0.204 61.520 61.300 0.027 0.000 1.063 72 I CB 2.151 40.167 38.000 0.026 0.000 1.248 72 I HN 1.241 nan 8.210 nan 0.000 0.424 73 G N 3.602 112.423 108.800 0.035 0.000 2.335 73 G HA2 0.183 4.142 3.960 -0.001 0.000 0.291 73 G HA3 0.183 4.142 3.960 -0.001 0.000 0.291 73 G C -1.344 173.588 174.900 0.053 0.000 1.261 73 G CA -0.578 44.546 45.100 0.040 0.000 0.871 73 G HN 0.471 nan 8.290 nan 0.000 0.491 74 T N 0.374 114.963 114.554 0.057 0.000 2.832 74 T HA 0.530 4.879 4.350 -0.001 0.000 0.296 74 T C -0.148 174.598 174.700 0.077 0.000 0.968 74 T CA 0.021 62.169 62.100 0.079 0.000 1.107 74 T CB 1.272 70.182 68.868 0.070 0.000 0.916 74 T HN 0.607 nan 8.240 nan 0.000 0.517 75 V N 5.036 125.016 119.914 0.109 0.000 2.540 75 V HA 0.454 4.573 4.120 -0.001 0.000 0.302 75 V C -0.184 175.998 176.094 0.147 0.000 1.035 75 V CA -0.934 61.422 62.300 0.093 0.000 0.873 75 V CB 1.734 33.589 31.823 0.053 0.000 0.992 75 V HN 0.709 nan 8.190 nan 0.000 0.428 76 L N 4.728 126.012 121.223 0.102 0.000 2.307 76 L HA 0.716 5.056 4.340 -0.001 0.000 0.282 76 L C -0.683 176.236 176.870 0.081 0.000 1.051 76 L CA -0.761 54.143 54.840 0.106 0.000 0.804 76 L CB 1.729 43.828 42.059 0.067 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 1.701 121.669 119.914 0.091 0.000 2.531 77 V HA 0.946 5.065 4.120 -0.001 0.000 0.301 77 V C 0.288 176.378 176.094 -0.007 0.000 1.034 77 V CA -0.246 62.074 62.300 0.034 0.000 0.865 77 V CB 1.426 33.277 31.823 0.046 0.000 0.995 77 V HN 1.032 nan 8.190 nan 0.000 0.424 78 G N 4.845 113.634 108.800 -0.019 0.000 2.325 78 G HA2 0.421 4.380 3.960 -0.001 0.000 0.295 78 G HA3 0.421 4.380 3.960 -0.001 0.000 0.295 78 G C -3.135 171.754 174.900 -0.019 0.000 1.274 78 G CA -0.455 44.630 45.100 -0.026 0.000 0.857 78 G HN 0.402 nan 8.290 nan 0.000 0.499 79 P HA 0.192 nan 4.420 nan 0.000 0.225 79 P C 0.254 177.549 177.300 -0.008 0.000 1.768 79 P CA 0.289 63.382 63.100 -0.011 0.000 0.943 79 P CB -0.143 31.553 31.700 -0.006 0.000 1.936 80 T N 2.118 116.666 114.554 -0.011 0.000 2.907 80 T HA 0.239 4.589 4.350 -0.001 0.000 0.298 80 T C -0.928 173.764 174.700 -0.013 0.000 1.017 80 T CA -1.642 60.451 62.100 -0.013 0.000 1.118 80 T CB 0.485 69.346 68.868 -0.013 0.000 0.948 80 T HN 0.105 nan 8.240 nan 0.000 0.531 81 P HA 0.266 nan 4.420 nan 0.000 0.233 81 P C -0.299 176.993 177.300 -0.013 0.000 1.167 81 P CA 0.139 63.231 63.100 -0.013 0.000 0.770 81 P CB 0.185 31.877 31.700 -0.014 0.000 0.837 82 A N -0.201 122.611 122.820 -0.014 0.000 2.547 82 A HA 0.465 4.784 4.320 -0.001 0.000 0.297 82 A C -0.858 176.718 177.584 -0.013 0.000 1.056 82 A CA -0.746 51.283 52.037 -0.013 0.000 0.688 82 A CB 0.771 19.763 19.000 -0.013 0.000 1.282 82 A HN -0.156 nan 8.150 nan 0.000 0.400 83 N N 1.583 120.275 118.700 -0.012 0.000 2.475 83 N HA 0.335 5.075 4.740 -0.001 0.000 0.267 83 N C -0.734 174.769 175.510 -0.011 0.000 1.169 83 N CA 0.284 53.327 53.050 -0.012 0.000 0.947 83 N CB 0.701 39.181 38.487 -0.012 0.000 1.061 83 N HN 0.471 nan 8.380 nan 0.000 0.466 84 I N 3.568 124.132 120.570 -0.011 0.000 2.436 84 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 84 I C -0.135 175.977 176.117 -0.008 0.000 1.010 84 I CA -0.624 60.670 61.300 -0.011 0.000 1.098 84 I CB 1.732 39.724 38.000 -0.013 0.000 1.266 84 I HN 0.202 nan 8.210 nan 0.000 0.434 85 I N 5.562 126.127 120.570 -0.009 0.000 2.297 85 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 85 I C 0.896 177.008 176.117 -0.009 0.000 1.033 85 I CA -0.027 61.269 61.300 -0.007 0.000 1.253 85 I CB 0.649 38.644 38.000 -0.009 0.000 1.396 85 I HN 0.586 nan 8.210 nan 0.000 0.476 86 G N 5.776 114.574 108.800 -0.004 0.000 2.557 86 G HA2 0.397 4.357 3.960 -0.001 0.000 0.302 86 G HA3 0.397 4.357 3.960 -0.001 0.000 0.302 86 G C 0.858 175.757 174.900 -0.003 0.000 1.311 86 G CA -0.523 44.574 45.100 -0.005 0.000 1.030 86 G HN 0.556 nan 8.290 nan 0.000 0.509 87 R N 0.113 120.612 120.500 -0.002 0.000 2.152 87 R HA -0.118 4.222 4.340 -0.001 0.000 0.232 87 R C 2.369 178.671 176.300 0.003 0.000 1.117 87 R CA 1.352 57.452 56.100 -0.001 0.000 0.981 87 R CB -0.150 30.151 30.300 0.000 0.000 0.870 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 N N 1.199 119.904 118.700 0.008 0.000 2.272 88 N HA -0.189 4.551 4.740 -0.001 0.000 0.185 88 N C 1.481 176.998 175.510 0.012 0.000 1.014 88 N CA 1.418 54.475 53.050 0.013 0.000 0.870 88 N CB -0.173 38.325 38.487 0.019 0.000 0.975 88 N HN 0.304 nan 8.380 nan 0.000 0.433 89 L N -0.265 120.963 121.223 0.009 0.000 2.470 89 L HA 0.230 4.569 4.340 -0.001 0.000 0.219 89 L C 2.354 179.222 176.870 -0.002 0.000 1.071 89 L CA -0.026 54.819 54.840 0.007 0.000 0.850 89 L CB -0.093 41.971 42.059 0.009 0.000 1.040 89 L HN -0.021 nan 8.230 nan 0.000 0.475 90 L N 0.237 121.454 121.223 -0.009 0.000 2.079 90 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 90 L C 2.809 179.667 176.870 -0.019 0.000 1.081 90 L CA 1.961 56.789 54.840 -0.021 0.000 0.752 90 L CB -1.003 41.044 42.059 -0.021 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.685 110.864 114.554 -0.008 0.000 2.788 91 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 91 T C 1.817 176.516 174.700 -0.001 0.000 1.044 91 T CA 0.813 62.910 62.100 -0.004 0.000 1.139 91 T CB -0.217 68.652 68.868 0.002 0.000 0.867 91 T HN 0.246 nan 8.240 nan 0.000 0.454 92 Q N 1.240 121.043 119.800 0.004 0.000 2.297 92 Q HA 0.164 4.504 4.340 -0.001 0.000 0.204 92 Q C 2.310 178.322 176.000 0.021 0.000 0.962 92 Q CA 0.877 56.689 55.803 0.015 0.000 0.879 92 Q CB -0.364 28.387 28.738 0.021 0.000 0.947 92 Q HN 0.906 nan 8.270 nan 0.000 0.462 93 I N -4.134 116.434 120.570 -0.003 0.000 3.875 93 I HA 0.391 4.560 4.170 -0.001 0.000 0.329 93 I C 0.722 176.806 176.117 -0.054 0.000 1.295 93 I CA 0.426 61.711 61.300 -0.025 0.000 1.129 93 I CB -0.061 37.866 38.000 -0.121 0.000 1.008 93 I HN 0.087 nan 8.210 nan 0.000 0.413 94 G N 1.931 110.715 108.800 -0.025 0.000 2.198 94 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.257 94 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.257 94 G C 0.329 175.206 174.900 -0.038 0.000 1.042 94 G CA 0.086 45.174 45.100 -0.021 0.000 0.791 94 G HN 0.958 nan 8.290 nan 0.000 0.502 95 A N 0.169 122.960 122.820 -0.049 0.000 2.401 95 A HA 0.808 5.128 4.320 -0.001 0.000 0.259 95 A C 0.817 178.385 177.584 -0.027 0.000 1.103 95 A CA 1.029 53.036 52.037 -0.049 0.000 0.789 95 A CB 0.507 19.474 19.000 -0.055 0.000 1.035 95 A HN 1.870 nan 8.150 nan 0.000 0.491 96 T N 0.325 114.867 114.554 -0.021 0.000 2.906 96 T HA 0.657 5.006 4.350 -0.001 0.000 0.295 96 T C -0.538 174.164 174.700 0.003 0.000 1.061 96 T CA -0.690 61.405 62.100 -0.009 0.000 1.000 96 T CB 0.897 69.756 68.868 -0.014 0.000 1.103 96 T HN 0.419 nan 8.240 nan 0.000 0.486 97 L N 2.503 123.742 121.223 0.026 0.000 2.307 97 L HA 0.539 4.878 4.340 -0.001 0.000 0.282 97 L C 0.134 177.053 176.870 0.081 0.000 1.051 97 L CA -0.732 54.149 54.840 0.068 0.000 0.804 97 L CB 0.893 43.022 42.059 0.117 0.000 1.197 97 L HN 0.685 nan 8.230 nan 0.000 0.431 98 N N 3.945 122.709 118.700 0.107 0.000 2.310 98 N HA 0.627 5.367 4.740 -0.001 0.000 0.292 98 N C -1.260 174.348 175.510 0.164 0.000 1.049 98 N CA -0.297 52.774 53.050 0.035 0.000 0.849 98 N CB 2.704 41.188 38.487 -0.004 0.000 1.532 98 N HN 0.375 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574