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 3imq_1_J DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDA LMRLDLAAGV DVQISLG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 -4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -3 P HA 0.037 nan 4.420 nan 0.000 0.222 -3 P C 2.050 179.350 177.300 -0.001 0.000 1.153 -3 P CA 0.404 63.503 63.100 -0.001 0.000 0.798 -3 P CB 0.255 31.954 31.700 -0.001 0.000 0.796 -2 L N -0.303 120.919 121.223 -0.001 0.000 2.197 -2 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 -2 L C 2.509 179.379 176.870 -0.001 0.000 1.095 -2 L CA 1.742 56.581 54.840 -0.001 0.000 0.764 -2 L CB -1.301 40.757 42.059 -0.001 0.000 0.897 -2 L HN 0.122 nan 8.230 nan 0.000 0.436 -1 G N -1.831 106.969 108.800 -0.001 0.000 2.712 -1 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.212 -1 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.212 -1 G C 1.129 176.029 174.900 -0.001 0.000 1.142 -1 G CA 0.399 45.498 45.100 -0.001 0.000 0.789 -1 G HN 0.378 nan 8.290 nan 0.000 0.535 0 S N -0.075 115.624 115.700 -0.001 0.000 2.588 0 S HA 0.427 4.896 4.470 -0.001 0.000 0.245 0 S C -0.027 174.572 174.600 -0.001 0.000 1.021 0 S CA -0.335 57.864 58.200 -0.001 0.000 1.006 0 S CB 0.301 63.500 63.200 -0.001 0.000 0.830 0 S HN 0.253 nan 8.310 nan 0.000 0.468 1 M N 1.873 121.473 119.600 -0.001 0.000 2.125 1 M HA 0.325 4.805 4.480 -0.001 0.000 0.321 1 M C 0.732 177.032 176.300 -0.000 0.000 0.983 1 M CA -0.405 54.895 55.300 -0.001 0.000 0.934 1 M CB 1.785 34.385 32.600 -0.001 0.000 1.542 1 M HN -0.028 nan 8.290 nan 0.000 0.424 2 Q N 2.874 122.674 119.800 -0.000 0.000 2.123 2 Q HA 0.076 4.415 4.340 -0.001 0.000 0.199 2 Q C -0.036 175.963 176.000 -0.000 0.000 0.966 2 Q CA 1.549 57.351 55.803 -0.000 0.000 0.845 2 Q CB 0.269 29.007 28.738 -0.000 0.000 0.907 2 Q HN 0.715 nan 8.270 nan 0.000 0.439 3 N N 0.796 119.496 118.700 -0.000 0.000 2.457 3 N HA 0.064 4.803 4.740 -0.001 0.000 0.250 3 N C -0.965 174.545 175.510 -0.000 0.000 0.982 3 N CA -0.297 52.753 53.050 -0.000 0.000 0.941 3 N CB 0.408 38.895 38.487 -0.000 0.000 1.120 3 N HN 0.080 nan 8.380 nan 0.000 0.505 4 Q N 3.302 123.102 119.800 -0.000 0.000 2.641 4 Q HA 0.103 4.443 4.340 -0.001 0.000 0.225 4 Q C -0.543 175.457 176.000 -0.000 0.000 1.309 4 Q CA 0.429 56.232 55.803 -0.000 0.000 0.935 4 Q CB -0.163 28.575 28.738 -0.000 0.000 1.557 4 Q HN 0.526 nan 8.270 nan 0.000 0.563 5 R N 1.813 122.313 120.500 -0.000 0.000 2.561 5 R HA 0.470 4.809 4.340 -0.001 0.000 0.266 5 R C -1.328 174.971 176.300 -0.001 0.000 1.091 5 R CA -0.461 55.639 56.100 -0.000 0.000 0.927 5 R CB 1.248 31.548 30.300 0.000 0.000 1.240 5 R HN 0.357 nan 8.270 nan 0.000 0.449 6 I N 4.486 125.056 120.570 -0.001 0.000 2.390 6 I HA 0.368 4.537 4.170 -0.001 0.000 0.283 6 I C -0.083 176.033 176.117 -0.001 0.000 1.016 6 I CA -0.708 60.592 61.300 -0.001 0.000 1.151 6 I CB 1.589 39.588 38.000 -0.001 0.000 1.293 6 I HN 0.405 nan 8.210 nan 0.000 0.458 7 R N 7.605 128.104 120.500 -0.001 0.000 2.265 7 R HA 0.689 5.028 4.340 -0.001 0.000 0.319 7 R C -1.330 174.969 176.300 -0.001 0.000 1.006 7 R CA -0.348 55.752 56.100 -0.000 0.000 0.880 7 R CB 1.021 31.322 30.300 0.000 0.000 1.077 7 R HN 0.609 nan 8.270 nan 0.000 0.454 8 I N 4.568 125.138 120.570 -0.001 0.000 2.436 8 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 8 I C -0.155 175.962 176.117 -0.001 0.000 1.010 8 I CA -0.878 60.421 61.300 -0.002 0.000 1.098 8 I CB 2.060 40.059 38.000 -0.002 0.000 1.266 8 I HN 0.537 nan 8.210 nan 0.000 0.434 9 R N 6.394 126.893 120.500 -0.002 0.000 2.494 9 R HA 0.761 5.100 4.340 -0.001 0.000 0.305 9 R C -1.313 174.984 176.300 -0.004 0.000 0.959 9 R CA -0.737 55.362 56.100 -0.001 0.000 0.864 9 R CB 2.119 32.419 30.300 -0.001 0.000 1.159 9 R HN 0.494 nan 8.270 nan 0.000 0.446 10 L N 2.537 123.760 121.223 0.000 0.000 2.346 10 L HA 0.593 4.932 4.340 -0.001 0.000 0.274 10 L C -0.350 176.520 176.870 -0.000 0.000 1.007 10 L CA -0.883 53.954 54.840 -0.004 0.000 0.818 10 L CB 1.964 44.024 42.059 0.001 0.000 1.284 10 L HN 0.397 nan 8.230 nan 0.000 0.424 11 K N 1.987 122.374 120.400 -0.022 0.000 2.427 11 K HA 0.904 5.223 4.320 -0.001 0.000 0.252 11 K C -1.303 175.254 176.600 -0.072 0.000 0.931 11 K CA -0.703 55.564 56.287 -0.034 0.000 0.793 11 K CB 2.834 35.293 32.500 -0.067 0.000 1.211 11 K HN 0.703 nan 8.250 nan 0.000 0.426 12 A N 1.828 124.625 122.820 -0.038 0.000 2.612 12 A HA 0.508 4.827 4.320 -0.001 0.000 0.293 12 A C -0.670 176.969 177.584 0.091 0.000 1.075 12 A CA -0.772 51.226 52.037 -0.065 0.000 0.680 12 A CB 0.396 19.407 19.000 0.018 0.000 1.279 12 A HN 0.742 nan 8.150 nan 0.000 0.411 13 F N -0.152 119.871 119.950 0.122 0.000 2.416 13 F HA 0.063 4.591 4.527 0.001 0.000 0.296 13 F C 0.897 176.856 175.800 0.265 0.000 1.099 13 F CA 0.724 58.810 58.000 0.142 0.000 1.427 13 F CB 0.484 39.523 39.000 0.066 0.000 1.079 13 F HN 0.678 nan 8.300 nan 0.000 0.536 14 D N -0.455 120.138 120.400 0.322 0.000 2.280 14 D HA 0.026 4.666 4.640 -0.001 0.000 0.236 14 D C 1.171 177.426 176.300 -0.076 0.000 1.082 14 D CA -0.322 53.751 54.000 0.121 0.000 0.834 14 D CB 0.545 41.355 40.800 0.016 0.000 1.100 14 D HN 0.183 nan 8.370 nan 0.000 0.486 15 H N 4.166 123.068 119.070 -0.280 0.000 2.495 15 H HA -0.002 4.553 4.556 -0.002 0.000 0.287 15 H C 1.579 176.781 175.328 -0.211 0.000 1.033 15 H CA 0.401 56.130 56.048 -0.532 0.000 1.307 15 H CB 0.179 29.467 29.762 -0.789 0.000 1.401 15 H HN 0.370 nan 8.280 nan 0.000 0.555 16 R N 1.198 121.307 120.500 -0.651 0.000 2.066 16 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 16 R C 2.554 178.762 176.300 -0.154 0.000 1.131 16 R CA 0.950 56.849 56.100 -0.335 0.000 0.955 16 R CB -0.047 30.056 30.300 -0.329 0.000 0.851 16 R HN 0.322 nan 8.270 nan 0.000 0.432 17 L N 0.407 121.548 121.223 -0.137 0.000 2.046 17 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 17 L C 2.610 179.451 176.870 -0.049 0.000 1.077 17 L CA 1.140 55.938 54.840 -0.071 0.000 0.747 17 L CB -0.378 41.652 42.059 -0.048 0.000 0.896 17 L HN 0.282 nan 8.230 nan 0.000 0.432 18 I N -0.140 120.400 120.570 -0.049 0.000 2.353 18 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 18 I C 2.001 178.109 176.117 -0.016 0.000 1.119 18 I CA 1.219 62.507 61.300 -0.020 0.000 1.417 18 I CB -0.040 37.965 38.000 0.008 0.000 1.078 18 I HN 0.274 nan 8.210 nan 0.000 0.421 19 D N 0.404 120.791 120.400 -0.022 0.000 2.117 19 D HA -0.203 4.436 4.640 -0.001 0.000 0.198 19 D C 2.191 178.485 176.300 -0.010 0.000 0.982 19 D CA 1.247 55.244 54.000 -0.005 0.000 0.828 19 D CB -0.248 40.561 40.800 0.014 0.000 0.967 19 D HN 0.487 nan 8.370 nan 0.000 0.464 20 Q N 0.566 120.354 119.800 -0.020 0.000 2.079 20 Q HA -0.034 4.305 4.340 -0.001 0.000 0.200 20 Q C 2.287 178.279 176.000 -0.014 0.000 0.974 20 Q CA 1.331 57.123 55.803 -0.017 0.000 0.840 20 Q CB -0.161 28.563 28.738 -0.023 0.000 0.898 20 Q HN 0.201 nan 8.270 nan 0.000 0.430 21 A N 0.935 123.745 122.820 -0.016 0.000 1.883 21 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 21 A C 2.297 179.877 177.584 -0.008 0.000 1.186 21 A CA 2.083 54.112 52.037 -0.013 0.000 0.624 21 A CB -1.113 17.878 19.000 -0.015 0.000 0.822 21 A HN 0.346 nan 8.150 nan 0.000 0.444 22 T N 0.263 114.814 114.554 -0.005 0.000 2.720 22 T HA -0.043 4.306 4.350 -0.001 0.000 0.268 22 T C 2.210 176.909 174.700 -0.002 0.000 1.037 22 T CA 1.684 63.783 62.100 -0.002 0.000 1.144 22 T CB -0.494 68.376 68.868 0.002 0.000 0.864 22 T HN 0.630 nan 8.240 nan 0.000 0.444 23 A N 1.514 124.332 122.820 -0.003 0.000 1.902 23 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 23 A C 2.269 179.851 177.584 -0.003 0.000 1.181 23 A CA 1.489 53.525 52.037 -0.002 0.000 0.623 23 A CB -0.495 18.503 19.000 -0.003 0.000 0.818 23 A HN 0.493 nan 8.150 nan 0.000 0.443 24 E N -0.479 119.718 120.200 -0.005 0.000 2.106 24 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 24 E C 1.955 178.553 176.600 -0.004 0.000 0.984 24 E CA 1.117 57.514 56.400 -0.005 0.000 0.806 24 E CB -0.253 29.442 29.700 -0.007 0.000 0.750 24 E HN 0.715 nan 8.360 nan 0.000 0.458 25 I N 0.588 121.156 120.570 -0.004 0.000 2.179 25 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 25 I C 2.432 178.547 176.117 -0.002 0.000 1.088 25 I CA 0.829 62.127 61.300 -0.004 0.000 1.357 25 I CB -0.256 37.742 38.000 -0.003 0.000 1.051 25 I HN -0.029 nan 8.210 nan 0.000 0.409 26 V N 0.612 120.525 119.914 -0.002 0.000 2.295 26 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 26 V C 2.482 178.575 176.094 -0.001 0.000 1.049 26 V CA 2.219 64.518 62.300 -0.001 0.000 1.024 26 V CB -0.665 31.158 31.823 -0.000 0.000 0.648 26 V HN 0.482 nan 8.190 nan 0.000 0.447 27 E N -0.189 120.010 120.200 -0.002 0.000 2.085 27 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 27 E C 2.232 178.831 176.600 -0.002 0.000 0.994 27 E CA 1.902 58.301 56.400 -0.002 0.000 0.801 27 E CB -0.123 29.575 29.700 -0.002 0.000 0.743 27 E HN 0.645 nan 8.360 nan 0.000 0.453 28 T N 0.560 115.112 114.554 -0.002 0.000 2.674 28 T HA -0.172 4.177 4.350 -0.001 0.000 0.265 28 T C 1.870 176.569 174.700 -0.002 0.000 1.039 28 T CA 1.440 63.538 62.100 -0.003 0.000 1.150 28 T CB -0.403 68.463 68.868 -0.003 0.000 0.864 28 T HN 0.350 nan 8.240 nan 0.000 0.427 29 A N 1.625 124.444 122.820 -0.002 0.000 1.883 29 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 29 A C 2.269 179.852 177.584 -0.001 0.000 1.186 29 A CA 1.915 53.952 52.037 -0.001 0.000 0.624 29 A CB -0.496 18.503 19.000 -0.001 0.000 0.822 29 A HN 0.468 nan 8.150 nan 0.000 0.444 30 K N -0.981 119.418 120.400 -0.001 0.000 2.103 30 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 30 K C 2.260 178.860 176.600 -0.001 0.000 1.052 30 K CA 1.136 57.423 56.287 -0.001 0.000 0.945 30 K CB -0.132 32.368 32.500 -0.001 0.000 0.722 30 K HN 0.362 nan 8.250 nan 0.000 0.443 31 R N 0.149 120.649 120.500 -0.001 0.000 2.159 31 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 31 R C 2.015 178.314 176.300 -0.001 0.000 1.131 31 R CA 1.819 57.918 56.100 -0.001 0.000 0.982 31 R CB -0.248 30.051 30.300 -0.002 0.000 0.868 31 R HN 0.322 nan 8.270 nan 0.000 0.453 32 T N -3.876 110.677 114.554 -0.001 0.000 3.107 32 T HA 0.226 4.575 4.350 -0.001 0.000 0.249 32 T C 1.172 175.871 174.700 -0.001 0.000 1.096 32 T CA 0.360 62.459 62.100 -0.001 0.000 1.012 32 T CB 0.925 69.792 68.868 -0.001 0.000 0.977 32 T HN 0.350 nan 8.240 nan 0.000 0.527 33 G N 0.749 109.549 108.800 -0.001 0.000 2.132 33 G HA2 0.030 3.989 3.960 -0.001 0.000 0.234 33 G HA3 0.030 3.989 3.960 -0.001 0.000 0.234 33 G C 0.246 175.145 174.900 -0.001 0.000 0.989 33 G CA -0.154 44.946 45.100 -0.001 0.000 0.676 33 G HN 1.115 nan 8.290 nan 0.000 0.522 34 A N -0.765 122.054 122.820 -0.001 0.000 2.252 34 A HA 0.844 5.164 4.320 -0.001 0.000 0.305 34 A C 0.346 177.930 177.584 -0.000 0.000 1.097 34 A CA -0.193 51.844 52.037 -0.001 0.000 0.849 34 A CB 0.743 19.743 19.000 -0.001 0.000 1.142 34 A HN 0.302 nan 8.150 nan 0.000 0.499 35 Q N -0.806 118.994 119.800 -0.000 0.000 2.306 35 Q HA 0.635 4.975 4.340 -0.001 0.000 0.269 35 Q C -1.286 174.714 176.000 0.000 0.000 1.053 35 Q CA -0.682 55.121 55.803 0.000 0.000 0.879 35 Q CB 1.896 30.634 28.738 0.000 0.000 1.344 35 Q HN 0.412 nan 8.270 nan 0.000 0.464 36 V N 1.421 121.335 119.914 0.001 0.000 2.531 36 V HA 0.459 4.578 4.120 -0.001 0.000 0.301 36 V C -0.487 175.608 176.094 0.001 0.000 1.034 36 V CA -0.630 61.670 62.300 0.001 0.000 0.865 36 V CB 1.949 33.772 31.823 0.001 0.000 0.995 36 V HN 0.508 nan 8.190 nan 0.000 0.424 37 R N 2.978 123.479 120.500 0.002 0.000 2.445 37 R HA 0.702 5.041 4.340 -0.001 0.000 0.308 37 R C 0.600 176.902 176.300 0.003 0.000 0.961 37 R CA 0.364 56.465 56.100 0.002 0.000 0.862 37 R CB 1.808 32.109 30.300 0.002 0.000 1.144 37 R HN 1.090 nan 8.270 nan 0.000 0.447 38 G N 3.930 112.732 108.800 0.003 0.000 2.512 38 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.240 38 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.240 38 G C -2.431 172.471 174.900 0.004 0.000 1.246 38 G CA -0.816 44.287 45.100 0.004 0.000 0.919 38 G HN 0.498 nan 8.290 nan 0.000 0.577 39 P HA 0.623 nan 4.420 nan 0.000 0.276 39 P C -0.135 177.171 177.300 0.009 0.000 1.252 39 P CA -0.160 62.944 63.100 0.007 0.000 0.802 39 P CB 0.921 32.626 31.700 0.007 0.000 1.035 40 I N -2.549 118.027 120.570 0.011 0.000 2.689 40 I HA 0.640 4.809 4.170 -0.001 0.000 0.299 40 I C -2.882 173.247 176.117 0.019 0.000 1.059 40 I CA -3.246 58.062 61.300 0.013 0.000 1.055 40 I CB 2.545 40.552 38.000 0.011 0.000 1.243 40 I HN 0.058 nan 8.210 nan 0.000 0.425 41 P HA 0.465 nan 4.420 nan 0.000 0.292 41 P C -1.223 176.098 177.300 0.034 0.000 1.283 41 P CA -0.425 62.697 63.100 0.036 0.000 0.835 41 P CB 1.679 33.404 31.700 0.041 0.000 1.017 42 L N 4.523 125.770 121.223 0.039 0.000 2.322 42 L HA 0.517 4.857 4.340 -0.001 0.000 0.279 42 L C -2.096 174.793 176.870 0.032 0.000 1.036 42 L CA -2.425 52.433 54.840 0.030 0.000 0.807 42 L CB 1.030 43.103 42.059 0.024 0.000 1.226 42 L HN 0.212 nan 8.230 nan 0.000 0.433 43 P HA 0.219 nan 4.420 nan 0.000 0.271 43 P C -0.774 176.534 177.300 0.014 0.000 1.216 43 P CA -0.315 62.796 63.100 0.019 0.000 0.776 43 P CB 0.875 32.583 31.700 0.013 0.000 0.881 44 T N -0.424 114.135 114.554 0.008 0.000 2.907 44 T HA 0.509 4.858 4.350 -0.001 0.000 0.290 44 T C 0.559 175.255 174.700 -0.008 0.000 1.066 44 T CA -0.973 61.127 62.100 -0.001 0.000 1.012 44 T CB 1.988 70.849 68.868 -0.010 0.000 1.184 44 T HN 0.209 nan 8.240 nan 0.000 0.522 45 R N 0.105 120.600 120.500 -0.009 0.000 2.432 45 R HA 0.302 4.641 4.340 -0.001 0.000 0.260 45 R C 0.687 176.975 176.300 -0.020 0.000 0.935 45 R CA -0.187 55.906 56.100 -0.012 0.000 1.080 45 R CB 0.391 30.686 30.300 -0.007 0.000 1.155 45 R HN 0.804 nan 8.270 nan 0.000 0.531 46 S N -0.772 114.914 115.700 -0.025 0.000 2.776 46 S HA 0.362 4.831 4.470 -0.001 0.000 0.306 46 S C 0.629 175.191 174.600 -0.063 0.000 1.114 46 S CA -0.924 57.259 58.200 -0.029 0.000 0.973 46 S CB 1.576 64.775 63.200 -0.001 0.000 1.250 46 S HN 0.011 nan 8.310 nan 0.000 0.549 47 R N 0.183 120.644 120.500 -0.066 0.000 2.335 47 R HA 0.245 4.584 4.340 -0.001 0.000 0.223 47 R C -0.299 175.958 176.300 -0.072 0.000 0.940 47 R CA 0.141 56.173 56.100 -0.112 0.000 1.086 47 R CB -0.237 29.969 30.300 -0.157 0.000 1.073 47 R HN 0.572 nan 8.270 nan 0.000 0.504 48 T N 0.781 115.327 114.554 -0.012 0.000 2.837 48 T HA 0.241 4.591 4.350 -0.001 0.000 0.285 48 T C -0.316 174.299 174.700 -0.141 0.000 0.984 48 T CA -0.474 61.658 62.100 0.053 0.000 1.049 48 T CB 1.258 70.191 68.868 0.108 0.000 0.947 48 T HN 0.125 nan 8.240 nan 0.000 0.472 49 H N 2.251 121.393 119.070 0.120 0.000 2.463 49 H HA 0.533 5.088 4.556 -0.002 0.000 0.332 49 H C -0.436 174.919 175.328 0.044 0.000 1.127 49 H CA -0.566 55.530 56.048 0.081 0.000 1.238 49 H CB 1.356 31.178 29.762 0.101 0.000 1.478 49 H HN 0.338 nan 8.280 nan 0.000 0.499 50 L N 3.266 124.578 121.223 0.147 0.000 2.386 50 L HA 0.517 4.856 4.340 -0.001 0.000 0.271 50 L C -0.136 176.775 176.870 0.068 0.000 0.993 50 L CA -0.869 54.018 54.840 0.078 0.000 0.819 50 L CB 1.895 43.983 42.059 0.048 0.000 1.294 50 L HN 0.378 nan 8.230 nan 0.000 0.414 51 R N 3.493 124.020 120.500 0.045 0.000 2.686 51 R HA 0.633 4.972 4.340 -0.001 0.000 0.283 51 R C -1.418 174.893 176.300 0.019 0.000 0.978 51 R CA -0.711 55.408 56.100 0.032 0.000 0.897 51 R CB 2.982 33.299 30.300 0.028 0.000 1.192 51 R HN 0.532 nan 8.270 nan 0.000 0.457 52 L N 2.087 123.320 121.223 0.016 0.000 2.365 52 L HA 0.623 4.962 4.340 -0.001 0.000 0.273 52 L C -1.081 175.794 176.870 0.008 0.000 1.000 52 L CA -0.993 53.853 54.840 0.010 0.000 0.819 52 L CB 2.159 44.224 42.059 0.010 0.000 1.284 52 L HN 0.354 nan 8.230 nan 0.000 0.418 53 V N 3.941 123.858 119.914 0.005 0.000 2.733 53 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 53 V C -1.462 174.633 176.094 0.002 0.000 1.084 53 V CA -0.536 61.767 62.300 0.004 0.000 0.905 53 V CB 2.418 34.242 31.823 0.003 0.000 1.010 53 V HN 0.696 nan 8.190 nan 0.000 0.424 54 D N 6.062 126.463 120.400 0.002 0.000 2.256 54 D HA 0.508 5.147 4.640 -0.001 0.000 0.240 54 D C -0.341 175.959 176.300 0.001 0.000 1.062 54 D CA 0.195 54.196 54.000 0.001 0.000 0.832 54 D CB 2.139 42.940 40.800 0.002 0.000 1.135 54 D HN 0.490 nan 8.370 nan 0.000 0.484 55 I N 2.803 123.373 120.570 0.000 0.000 2.307 55 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 55 I C 0.377 176.494 176.117 -0.000 0.000 1.021 55 I CA -0.798 60.502 61.300 -0.000 0.000 1.224 55 I CB 1.126 39.125 38.000 -0.001 0.000 1.376 55 I HN 0.092 nan 8.210 nan 0.000 0.470 56 V N 1.664 121.578 119.914 0.000 0.000 3.096 56 V HA 0.536 4.655 4.120 -0.001 0.000 0.319 56 V C 0.268 176.362 176.094 -0.000 0.000 1.103 56 V CA -0.767 61.533 62.300 0.000 0.000 1.016 56 V CB 1.446 33.269 31.823 0.000 0.000 1.090 56 V HN 0.864 nan 8.190 nan 0.000 0.449 57 E N 0.084 120.284 120.200 -0.000 0.000 2.269 57 E HA -0.142 4.207 4.350 -0.001 0.000 0.223 57 E C -2.244 174.356 176.600 -0.000 0.000 1.244 57 E CA 0.500 56.900 56.400 -0.000 0.000 0.713 57 E CB -1.453 28.247 29.700 -0.000 0.000 1.178 57 E HN 0.837 nan 8.360 nan 0.000 0.370 58 P HA 0.023 nan 4.420 nan 0.000 0.274 58 P C 0.101 177.401 177.300 -0.001 0.000 1.237 58 P CA 0.044 63.144 63.100 -0.001 0.000 0.793 58 P CB 1.189 32.889 31.700 -0.001 0.000 0.977 59 T N -2.237 112.316 114.554 -0.001 0.000 2.927 59 T HA 0.330 4.679 4.350 -0.001 0.000 0.286 59 T C 1.087 175.786 174.700 -0.001 0.000 1.040 59 T CA -0.508 61.591 62.100 -0.001 0.000 1.010 59 T CB 0.977 69.844 68.868 -0.001 0.000 1.177 59 T HN 0.164 nan 8.240 nan 0.000 0.546 60 E N 0.379 120.578 120.200 -0.001 0.000 2.085 60 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 60 E C 1.959 178.558 176.600 -0.002 0.000 0.994 60 E CA 1.295 57.694 56.400 -0.001 0.000 0.801 60 E CB -0.254 29.445 29.700 -0.001 0.000 0.743 60 E HN 0.648 nan 8.360 nan 0.000 0.453 61 K N 0.020 120.419 120.400 -0.001 0.000 2.147 61 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 61 K C 2.074 178.673 176.600 -0.002 0.000 1.049 61 K CA 1.485 57.771 56.287 -0.002 0.000 0.936 61 K CB -0.117 32.383 32.500 -0.001 0.000 0.722 61 K HN 0.121 nan 8.250 nan 0.000 0.446 62 T N 0.756 115.309 114.554 -0.002 0.000 2.652 62 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 62 T C 1.982 176.681 174.700 -0.002 0.000 1.039 62 T CA 1.502 63.601 62.100 -0.002 0.000 1.153 62 T CB -0.318 68.549 68.868 -0.002 0.000 0.863 62 T HN -0.057 nan 8.240 nan 0.000 0.428 63 V N 2.011 121.924 119.914 -0.002 0.000 2.255 63 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 63 V C 2.538 178.631 176.094 -0.003 0.000 1.051 63 V CA 1.821 64.119 62.300 -0.002 0.000 1.018 63 V CB -0.648 31.174 31.823 -0.002 0.000 0.641 63 V HN 0.415 nan 8.190 nan 0.000 0.445 64 D N 0.134 120.532 120.400 -0.002 0.000 2.116 64 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 64 D C 2.193 178.492 176.300 -0.003 0.000 0.998 64 D CA 1.967 55.965 54.000 -0.003 0.000 0.836 64 D CB -0.158 40.641 40.800 -0.002 0.000 0.951 64 D HN 0.436 nan 8.370 nan 0.000 0.449 65 A N 0.313 123.131 122.820 -0.003 0.000 1.898 65 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 65 A C 2.524 180.106 177.584 -0.004 0.000 1.181 65 A CA 0.762 52.797 52.037 -0.003 0.000 0.620 65 A CB -0.687 18.312 19.000 -0.003 0.000 0.819 65 A HN 0.251 nan 8.150 nan 0.000 0.442 66 L N -1.049 120.172 121.223 -0.004 0.000 2.083 66 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 66 L C 2.395 179.262 176.870 -0.005 0.000 1.083 66 L CA 0.895 55.732 54.840 -0.004 0.000 0.752 66 L CB -0.432 41.625 42.059 -0.004 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 M N -0.082 119.516 119.600 -0.004 0.000 2.557 67 M HA -0.082 4.397 4.480 -0.001 0.000 0.259 67 M C 1.966 178.263 176.300 -0.005 0.000 1.086 67 M CA 1.270 56.568 55.300 -0.005 0.000 1.096 67 M CB -0.843 31.754 32.600 -0.004 0.000 1.424 67 M HN 0.361 nan 8.290 nan 0.000 0.488 68 R N -0.790 119.707 120.500 -0.004 0.000 2.397 68 R HA 0.254 4.593 4.340 -0.001 0.000 0.241 68 R C 0.191 176.488 176.300 -0.005 0.000 0.914 68 R CA -0.249 55.848 56.100 -0.005 0.000 1.071 68 R CB -0.089 30.208 30.300 -0.004 0.000 1.116 68 R HN 0.086 nan 8.270 nan 0.000 0.524 69 L N 2.559 123.778 121.223 -0.006 0.000 2.360 69 L HA 0.233 4.573 4.340 -0.001 0.000 0.276 69 L C -0.977 175.889 176.870 -0.008 0.000 1.121 69 L CA 0.140 54.976 54.840 -0.006 0.000 0.845 69 L CB 0.926 42.981 42.059 -0.006 0.000 1.143 69 L HN 0.097 nan 8.230 nan 0.000 0.452 70 D N 5.675 126.071 120.400 -0.008 0.000 2.274 70 D HA 0.275 4.915 4.640 -0.001 0.000 0.239 70 D C -0.395 175.899 176.300 -0.011 0.000 1.104 70 D CA -0.314 53.680 54.000 -0.009 0.000 0.840 70 D CB 1.538 42.333 40.800 -0.008 0.000 1.100 70 D HN 0.252 nan 8.370 nan 0.000 0.477 71 L N 1.366 122.581 121.223 -0.013 0.000 2.399 71 L HA 0.408 4.748 4.340 -0.001 0.000 0.266 71 L C 0.983 177.844 176.870 -0.016 0.000 1.114 71 L CA -1.078 53.753 54.840 -0.015 0.000 0.804 71 L CB 0.257 42.305 42.059 -0.018 0.000 1.146 71 L HN 0.336 nan 8.230 nan 0.000 0.451 72 A N 1.762 124.572 122.820 -0.018 0.000 2.511 72 A HA 0.464 4.783 4.320 -0.001 0.000 0.242 72 A C 0.647 178.219 177.584 -0.019 0.000 1.069 72 A CA 0.065 52.092 52.037 -0.017 0.000 0.763 72 A CB -0.171 18.817 19.000 -0.019 0.000 1.001 72 A HN 0.914 nan 8.150 nan 0.000 0.498 73 A N 1.462 124.272 122.820 -0.016 0.000 2.565 73 A HA 0.457 4.776 4.320 -0.001 0.000 0.237 73 A C 1.650 179.223 177.584 -0.019 0.000 1.053 73 A CA 1.002 53.029 52.037 -0.016 0.000 0.755 73 A CB -0.593 18.402 19.000 -0.008 0.000 0.980 73 A HN 2.772 nan 8.150 nan 0.000 0.506 74 G N 0.472 109.251 108.800 -0.035 0.000 2.213 74 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.226 74 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.226 74 G C 0.066 174.914 174.900 -0.087 0.000 0.992 74 G CA 0.047 45.117 45.100 -0.050 0.000 0.632 74 G HN 1.552 nan 8.290 nan 0.000 0.511 75 V N 2.317 122.191 119.914 -0.066 0.000 2.384 75 V HA 0.572 4.691 4.120 -0.001 0.000 0.287 75 V C -0.828 175.227 176.094 -0.067 0.000 1.020 75 V CA -0.919 61.342 62.300 -0.065 0.000 0.850 75 V CB 1.693 33.493 31.823 -0.038 0.000 0.987 75 V HN 0.254 nan 8.190 nan 0.000 0.436 76 D N 3.071 123.422 120.400 -0.081 0.000 2.181 76 D HA 0.636 5.275 4.640 -0.001 0.000 0.248 76 D C -0.555 175.717 176.300 -0.045 0.000 1.020 76 D CA -0.181 53.779 54.000 -0.068 0.000 0.891 76 D CB 2.626 43.372 40.800 -0.090 0.000 1.187 76 D HN 0.319 nan 8.370 nan 0.000 0.443 77 V N 1.052 120.945 119.914 -0.034 0.000 2.876 77 V HA 0.413 4.532 4.120 -0.001 0.000 0.312 77 V C -1.531 174.551 176.094 -0.019 0.000 1.085 77 V CA -0.454 61.832 62.300 -0.023 0.000 0.945 77 V CB 2.104 33.915 31.823 -0.019 0.000 1.017 77 V HN 0.437 nan 8.190 nan 0.000 0.428 78 Q N 5.213 125.004 119.800 -0.014 0.000 2.285 78 Q HA 0.617 4.957 4.340 -0.001 0.000 0.269 78 Q C -1.537 174.459 176.000 -0.008 0.000 1.030 78 Q CA -0.372 55.424 55.803 -0.011 0.000 0.788 78 Q CB 2.807 31.539 28.738 -0.010 0.000 1.266 78 Q HN 0.674 nan 8.270 nan 0.000 0.438 79 I N 2.041 122.607 120.570 -0.007 0.000 2.418 79 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 79 I C -0.458 175.656 176.117 -0.004 0.000 1.008 79 I CA -0.579 60.717 61.300 -0.005 0.000 1.104 79 I CB 1.863 39.859 38.000 -0.006 0.000 1.264 79 I HN 0.512 nan 8.210 nan 0.000 0.438 80 S N 6.870 122.568 115.700 -0.003 0.000 2.519 80 S HA 0.507 4.976 4.470 -0.001 0.000 0.309 80 S C -0.328 174.270 174.600 -0.002 0.000 1.100 80 S CA -0.852 57.347 58.200 -0.003 0.000 1.059 80 S CB 1.728 64.927 63.200 -0.002 0.000 1.008 80 S HN 0.415 nan 8.310 nan 0.000 0.478 81 L N 3.664 124.886 121.223 -0.002 0.000 2.796 81 L HA 0.323 4.662 4.340 -0.001 0.000 0.235 81 L C 1.303 178.173 176.870 -0.001 0.000 1.344 81 L CA 0.231 55.070 54.840 -0.002 0.000 1.245 81 L CB -1.182 40.876 42.059 -0.002 0.000 1.556 81 L HN 1.040 nan 8.230 nan 0.000 0.423 82 G N 0.000 108.799 108.800 -0.001 0.000 5.446 82 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 82 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925