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 3phw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 2.870 122.565 119.800 -0.174 0.000 2.279 2 Q HA 0.753 5.093 4.340 0.000 0.000 0.256 2 Q C -0.958 174.795 176.000 -0.412 0.000 0.937 2 Q CA -0.593 55.035 55.803 -0.292 0.000 0.933 2 Q CB 1.180 29.725 28.738 -0.322 0.000 1.189 2 Q HN 0.633 nan 8.270 nan 0.000 0.417 3 I N -0.770 119.534 120.570 -0.443 0.000 3.023 3 I HA 0.653 4.824 4.170 0.000 0.000 0.312 3 I C -1.188 174.541 176.117 -0.645 0.000 1.056 3 I CA -1.220 59.791 61.300 -0.483 0.000 1.033 3 I CB 1.567 39.417 38.000 -0.248 0.000 1.233 3 I HN 0.398 nan 8.210 nan 0.000 0.462 4 F N 2.127 122.036 119.950 -0.070 0.000 2.538 4 F HA 0.736 5.263 4.527 0.000 0.000 0.325 4 F C -0.168 175.581 175.800 -0.086 0.000 1.066 4 F CA -1.072 56.888 58.000 -0.066 0.000 0.946 4 F CB 2.085 41.050 39.000 -0.058 0.000 1.199 4 F HN 0.350 nan 8.300 nan 0.000 0.473 5 V N 2.621 122.594 119.914 0.098 0.000 2.524 5 V HA 0.447 4.567 4.120 0.000 0.000 0.297 5 V C -1.148 174.936 176.094 -0.016 0.000 1.035 5 V CA -0.831 61.473 62.300 0.006 0.000 0.867 5 V CB 1.549 33.365 31.823 -0.011 0.000 1.004 5 V HN 0.788 nan 8.190 nan 0.000 0.426 6 K N 4.990 125.331 120.400 -0.098 0.000 2.310 6 K HA 0.469 4.789 4.320 0.000 0.000 0.290 6 K C 0.566 177.159 176.600 -0.013 0.000 1.077 6 K CA 0.096 56.332 56.287 -0.085 0.000 0.922 6 K CB 0.669 33.050 32.500 -0.199 0.000 1.057 6 K HN 1.006 nan 8.250 nan 0.000 0.479 7 T N 1.064 115.624 114.554 0.009 0.000 2.754 7 T HA 0.031 4.381 4.350 0.000 0.000 0.286 7 T C 1.230 175.953 174.700 0.039 0.000 0.997 7 T CA -0.802 61.313 62.100 0.024 0.000 0.982 7 T CB 0.615 69.493 68.868 0.017 0.000 1.027 7 T HN 0.507 nan 8.240 nan 0.000 0.529 8 L N 1.241 122.486 121.223 0.037 0.000 2.046 8 L HA -0.007 4.333 4.340 0.000 0.000 0.208 8 L C 2.688 179.577 176.870 0.031 0.000 1.077 8 L CA 2.636 57.499 54.840 0.038 0.000 0.747 8 L CB -1.366 40.710 42.059 0.028 0.000 0.896 8 L HN 1.044 nan 8.230 nan 0.000 0.432 9 T N -3.263 111.305 114.554 0.023 0.000 3.163 9 T HA 0.213 4.563 4.350 0.000 0.000 0.260 9 T C 1.425 176.136 174.700 0.019 0.000 1.156 9 T CA 0.473 62.584 62.100 0.018 0.000 1.072 9 T CB -0.659 68.217 68.868 0.013 0.000 0.937 9 T HN 0.688 nan 8.240 nan 0.000 0.528 10 G N 1.183 109.998 108.800 0.025 0.000 2.141 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 10 G C -0.085 174.822 174.900 0.012 0.000 0.982 10 G CA 0.152 45.266 45.100 0.024 0.000 0.662 10 G HN 0.830 nan 8.290 nan 0.000 0.527 11 K N 1.156 121.562 120.400 0.011 0.000 2.258 11 K HA 0.501 4.821 4.320 0.000 0.000 0.284 11 K C -0.338 176.265 176.600 0.006 0.000 1.051 11 K CA -0.160 56.131 56.287 0.008 0.000 0.923 11 K CB 0.429 32.935 32.500 0.010 0.000 1.046 11 K HN 0.030 nan 8.250 nan 0.000 0.474 12 T N 6.201 120.757 114.554 0.004 0.000 2.733 12 T HA 0.298 4.648 4.350 0.000 0.000 0.294 12 T C 0.190 174.923 174.700 0.055 0.000 0.956 12 T CA -0.611 61.498 62.100 0.014 0.000 0.987 12 T CB -0.062 68.792 68.868 -0.023 0.000 0.920 12 T HN 0.579 nan 8.240 nan 0.000 0.470 13 I N 0.699 121.314 120.570 0.075 0.000 2.822 13 I HA 0.771 4.941 4.170 0.000 0.000 0.312 13 I C 0.398 176.592 176.117 0.128 0.000 1.011 13 I CA -1.061 60.286 61.300 0.079 0.000 1.105 13 I CB 1.886 39.906 38.000 0.033 0.000 1.291 13 I HN 0.479 nan 8.210 nan 0.000 0.474 14 T N 2.181 116.781 114.554 0.078 0.000 2.928 14 T HA 0.701 5.051 4.350 0.000 0.000 0.284 14 T C -0.672 173.976 174.700 -0.086 0.000 1.008 14 T CA -0.652 61.429 62.100 -0.032 0.000 1.057 14 T CB 1.791 70.638 68.868 -0.035 0.000 1.018 14 T HN 0.560 nan 8.240 nan 0.000 0.493 15 L N 1.250 122.373 121.223 -0.167 0.000 2.464 15 L HA 0.485 4.825 4.340 0.000 0.000 0.266 15 L C -1.026 175.757 176.870 -0.146 0.000 0.965 15 L CA -0.503 54.262 54.840 -0.125 0.000 0.833 15 L CB 2.231 44.226 42.059 -0.106 0.000 1.296 15 L HN 0.675 nan 8.230 nan 0.000 0.405 16 E N 3.885 124.023 120.200 -0.103 0.000 2.130 16 E HA 0.532 4.882 4.350 0.000 0.000 0.284 16 E C -0.697 175.855 176.600 -0.081 0.000 1.018 16 E CA -0.011 56.333 56.400 -0.095 0.000 0.817 16 E CB 1.537 31.195 29.700 -0.069 0.000 1.078 16 E HN 0.456 nan 8.360 nan 0.000 0.396 17 V N 0.194 120.055 119.914 -0.088 0.000 3.158 17 V HA 0.628 4.748 4.120 0.000 0.000 0.311 17 V C -0.388 175.670 176.094 -0.060 0.000 1.181 17 V CA -0.963 61.294 62.300 -0.072 0.000 1.054 17 V CB 2.681 34.454 31.823 -0.083 0.000 1.085 17 V HN 0.305 nan 8.190 nan 0.000 0.446 18 E N 1.090 121.263 120.200 -0.046 0.000 2.210 18 E HA 0.439 4.789 4.350 0.000 0.000 0.266 18 E C -2.366 174.215 176.600 -0.031 0.000 0.883 18 E CA -2.026 54.352 56.400 -0.036 0.000 0.761 18 E CB 2.174 31.859 29.700 -0.026 0.000 1.156 18 E HN 0.470 nan 8.360 nan 0.000 0.412 19 P HA -0.195 nan 4.420 nan 0.000 0.218 19 P C 1.156 178.452 177.300 -0.007 0.000 1.146 19 P CA 1.483 64.572 63.100 -0.019 0.000 0.820 19 P CB 0.284 31.975 31.700 -0.016 0.000 0.778 20 S N -3.055 112.640 115.700 -0.008 0.000 2.593 20 S HA 0.032 4.502 4.470 0.000 0.000 0.217 20 S C 0.633 175.233 174.600 0.000 0.000 0.966 20 S CA -0.266 57.933 58.200 -0.003 0.000 0.914 20 S CB -0.789 62.408 63.200 -0.005 0.000 0.776 20 S HN -0.019 nan 8.310 nan 0.000 0.523 21 D N 3.984 124.381 120.400 -0.004 0.000 2.455 21 D HA 0.152 4.792 4.640 0.000 0.000 0.241 21 D C 0.723 177.030 176.300 0.011 0.000 1.138 21 D CA 0.646 54.644 54.000 -0.003 0.000 0.877 21 D CB 1.283 42.074 40.800 -0.016 0.000 1.187 21 D HN 0.534 nan 8.370 nan 0.000 0.451 22 T N -0.330 114.233 114.554 0.015 0.000 2.860 22 T HA 0.107 4.457 4.350 0.000 0.000 0.299 22 T C 1.847 176.563 174.700 0.027 0.000 1.045 22 T CA -0.892 61.226 62.100 0.030 0.000 1.071 22 T CB 0.777 69.660 68.868 0.026 0.000 0.985 22 T HN 0.130 nan 8.240 nan 0.000 0.537 23 I N 1.470 122.067 120.570 0.045 0.000 2.264 23 I HA -0.146 4.024 4.170 0.000 0.000 0.248 23 I C 2.482 178.603 176.117 0.007 0.000 1.111 23 I CA 1.500 62.812 61.300 0.020 0.000 1.382 23 I CB -1.573 36.442 38.000 0.026 0.000 1.060 23 I HN 0.820 nan 8.210 nan 0.000 0.418 24 E N 0.781 120.990 120.200 0.015 0.000 2.130 24 E HA -0.239 4.111 4.350 0.000 0.000 0.196 24 E C 1.755 178.356 176.600 0.002 0.000 0.998 24 E CA 1.317 57.722 56.400 0.009 0.000 0.806 24 E CB -0.334 29.374 29.700 0.013 0.000 0.738 24 E HN 0.495 nan 8.360 nan 0.000 0.459 25 N N 0.513 119.213 118.700 0.001 0.000 2.270 25 N HA -0.074 4.666 4.740 0.000 0.000 0.181 25 N C 1.875 177.377 175.510 -0.013 0.000 1.016 25 N CA 0.759 53.806 53.050 -0.006 0.000 0.870 25 N CB -0.091 38.393 38.487 -0.005 0.000 0.979 25 N HN 0.052 nan 8.380 nan 0.000 0.431 26 V N 1.520 121.424 119.914 -0.017 0.000 2.427 26 V HA -0.159 3.961 4.120 0.000 0.000 0.248 26 V C 2.051 178.131 176.094 -0.024 0.000 1.051 26 V CA 1.357 63.640 62.300 -0.028 0.000 1.048 26 V CB -0.362 31.438 31.823 -0.038 0.000 0.666 26 V HN 0.277 nan 8.190 nan 0.000 0.456 27 K N 0.590 120.980 120.400 -0.016 0.000 2.097 27 K HA -0.117 4.203 4.320 0.000 0.000 0.206 27 K C 2.278 178.872 176.600 -0.010 0.000 1.049 27 K CA 1.462 57.742 56.287 -0.012 0.000 0.933 27 K CB -0.378 32.118 32.500 -0.006 0.000 0.717 27 K HN 0.485 nan 8.250 nan 0.000 0.442 28 A N 1.775 124.589 122.820 -0.010 0.000 1.930 28 A HA -0.152 4.168 4.320 0.000 0.000 0.217 28 A C 1.804 179.380 177.584 -0.013 0.000 1.175 28 A CA 1.314 53.346 52.037 -0.009 0.000 0.627 28 A CB -0.191 18.805 19.000 -0.008 0.000 0.815 28 A HN 0.172 nan 8.150 nan 0.000 0.443 29 K N -0.383 120.006 120.400 -0.018 0.000 2.211 29 K HA 0.045 4.366 4.320 0.000 0.000 0.203 29 K C 1.580 178.167 176.600 -0.021 0.000 1.050 29 K CA 1.158 57.432 56.287 -0.022 0.000 0.945 29 K CB -0.245 32.236 32.500 -0.030 0.000 0.732 29 K HN 0.540 nan 8.250 nan 0.000 0.451 30 I N 0.794 121.352 120.570 -0.019 0.000 2.406 30 I HA -0.232 3.938 4.170 0.000 0.000 0.249 30 I C 2.732 178.844 176.117 -0.010 0.000 1.122 30 I CA 1.002 62.293 61.300 -0.015 0.000 1.431 30 I CB -0.150 37.842 38.000 -0.013 0.000 1.087 30 I HN 0.257 nan 8.210 nan 0.000 0.424 31 Q N 1.129 120.924 119.800 -0.008 0.000 2.046 31 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 31 Q C 1.622 177.619 176.000 -0.006 0.000 0.975 31 Q CA 1.841 57.640 55.803 -0.005 0.000 0.836 31 Q CB 0.100 28.835 28.738 -0.004 0.000 0.896 31 Q HN 0.404 nan 8.270 nan 0.000 0.428 32 D N 0.463 120.858 120.400 -0.008 0.000 2.158 32 D HA -0.193 4.447 4.640 0.000 0.000 0.197 32 D C 1.685 177.980 176.300 -0.008 0.000 0.995 32 D CA 1.641 55.636 54.000 -0.008 0.000 0.846 32 D CB -0.039 40.754 40.800 -0.011 0.000 0.941 32 D HN 0.266 nan 8.370 nan 0.000 0.456 33 K N -0.102 120.293 120.400 -0.010 0.000 2.141 33 K HA 0.014 4.334 4.320 0.000 0.000 0.202 33 K C 1.631 178.228 176.600 -0.005 0.000 1.045 33 K CA 0.779 57.060 56.287 -0.009 0.000 0.971 33 K CB 0.418 32.910 32.500 -0.013 0.000 0.795 33 K HN -0.200 nan 8.250 nan 0.000 0.459 34 E N -0.949 119.248 120.200 -0.004 0.000 2.389 34 E HA 0.147 4.497 4.350 0.000 0.000 0.199 34 E C 0.840 177.440 176.600 -0.000 0.000 0.978 34 E CA 0.852 57.252 56.400 -0.001 0.000 0.912 34 E CB 1.251 30.951 29.700 0.001 0.000 0.907 34 E HN 0.554 nan 8.360 nan 0.000 0.494 35 G N 1.597 110.396 108.800 -0.001 0.000 2.176 35 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 35 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 35 G C 0.335 175.235 174.900 0.000 0.000 0.986 35 G CA 0.122 45.221 45.100 -0.001 0.000 0.643 35 G HN 0.204 nan 8.290 nan 0.000 0.522 36 I N 2.427 122.997 120.570 0.001 0.000 2.471 36 I HA 0.280 4.450 4.170 0.000 0.000 0.286 36 I C -1.905 174.212 176.117 0.001 0.000 1.079 36 I CA -2.041 59.260 61.300 0.002 0.000 1.398 36 I CB 1.033 39.035 38.000 0.003 0.000 1.403 36 I HN -0.118 nan 8.210 nan 0.000 0.530 37 P HA 0.157 nan 4.420 nan 0.000 0.276 37 P C -2.141 175.160 177.300 0.002 0.000 1.230 37 P CA -1.411 61.690 63.100 0.001 0.000 0.776 37 P CB 0.318 32.019 31.700 0.002 0.000 0.888 38 P HA -0.193 nan 4.420 nan 0.000 0.220 38 P C 0.694 177.996 177.300 0.003 0.000 1.148 38 P CA 1.359 64.460 63.100 0.001 0.000 0.803 38 P CB -0.243 31.457 31.700 0.001 0.000 0.782 39 D N -0.528 119.874 120.400 0.003 0.000 2.182 39 D HA -0.215 4.425 4.640 0.000 0.000 0.201 39 D C 1.821 178.124 176.300 0.005 0.000 0.986 39 D CA 1.077 55.079 54.000 0.005 0.000 0.847 39 D CB -1.034 39.768 40.800 0.004 0.000 0.942 39 D HN 0.219 nan 8.370 nan 0.000 0.467 40 Q N -0.183 119.620 119.800 0.005 0.000 2.331 40 Q HA 0.019 4.359 4.340 0.000 0.000 0.203 40 Q C 0.302 176.306 176.000 0.007 0.000 0.944 40 Q CA 0.305 56.112 55.803 0.006 0.000 0.892 40 Q CB 0.167 28.909 28.738 0.006 0.000 0.983 40 Q HN 0.512 nan 8.270 nan 0.000 0.482 41 Q N 1.180 120.983 119.800 0.006 0.000 2.313 41 Q HA 0.203 4.543 4.340 0.000 0.000 0.266 41 Q C -0.600 175.404 176.000 0.007 0.000 0.989 41 Q CA 0.464 56.270 55.803 0.007 0.000 0.890 41 Q CB 0.677 29.417 28.738 0.003 0.000 1.200 41 Q HN 0.033 nan 8.270 nan 0.000 0.396 42 R N 2.664 123.170 120.500 0.010 0.000 2.388 42 R HA 0.412 4.752 4.340 0.000 0.000 0.314 42 R C -0.879 175.429 176.300 0.013 0.000 0.959 42 R CA -0.430 55.675 56.100 0.009 0.000 0.851 42 R CB 1.068 31.375 30.300 0.011 0.000 1.168 42 R HN 0.447 nan 8.270 nan 0.000 0.472 43 L N 4.939 126.162 121.223 -0.001 0.000 2.307 43 L HA 0.579 4.919 4.340 0.000 0.000 0.282 43 L C -0.324 176.545 176.870 -0.002 0.000 1.051 43 L CA -0.562 54.278 54.840 -0.001 0.000 0.804 43 L CB 1.211 43.252 42.059 -0.030 0.000 1.197 43 L HN 0.498 nan 8.230 nan 0.000 0.431 44 I N 3.018 123.622 120.570 0.056 0.000 2.569 44 I HA 0.387 4.557 4.170 0.000 0.000 0.290 44 I C -1.319 174.921 176.117 0.205 0.000 1.088 44 I CA -0.484 60.864 61.300 0.081 0.000 1.047 44 I CB 2.414 40.456 38.000 0.071 0.000 1.237 44 I HN 0.323 nan 8.210 nan 0.000 0.421 45 F N 5.440 125.369 119.950 -0.035 0.000 2.561 45 F HA 0.670 5.197 4.527 0.000 0.000 0.313 45 F C 0.506 176.316 175.800 0.017 0.000 1.126 45 F CA -0.661 57.343 58.000 0.007 0.000 0.918 45 F CB 1.924 40.903 39.000 -0.034 0.000 1.199 45 F HN 0.674 nan 8.300 nan 0.000 0.444 46 A N 3.793 126.292 122.820 -0.535 0.000 2.687 46 A HA 0.156 4.476 4.320 0.000 0.000 0.299 46 A C 1.660 179.132 177.584 -0.188 0.000 1.497 46 A CA 1.606 53.376 52.037 -0.444 0.000 0.751 46 A CB -2.153 16.483 19.000 -0.605 0.000 1.048 46 A HN 2.736 nan 8.150 nan 0.000 0.464 47 G N -1.896 106.834 108.800 -0.117 0.000 2.189 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 47 G C 0.102 174.979 174.900 -0.039 0.000 0.975 47 G CA 1.289 46.344 45.100 -0.075 0.000 0.644 47 G HN 1.266 nan 8.290 nan 0.000 0.537 48 K N 0.177 120.562 120.400 -0.025 0.000 2.164 48 K HA 0.515 4.835 4.320 0.000 0.000 0.258 48 K C 0.090 176.685 176.600 -0.008 0.000 0.951 48 K CA -0.643 55.648 56.287 0.008 0.000 0.844 48 K CB 1.721 34.257 32.500 0.059 0.000 1.099 48 K HN 0.239 nan 8.250 nan 0.000 0.435 49 Q N 3.662 123.459 119.800 -0.004 0.000 2.279 49 Q HA 0.207 4.548 4.340 0.000 0.000 0.256 49 Q C -0.942 175.022 176.000 -0.060 0.000 0.937 49 Q CA -0.493 55.296 55.803 -0.023 0.000 0.933 49 Q CB 0.599 29.336 28.738 -0.002 0.000 1.189 49 Q HN 0.499 nan 8.270 nan 0.000 0.417 50 L N 3.860 124.987 121.223 -0.161 0.000 2.331 50 L HA 0.266 4.606 4.340 0.000 0.000 0.278 50 L C 0.028 176.864 176.870 -0.057 0.000 1.106 50 L CA -0.179 54.467 54.840 -0.322 0.000 0.824 50 L CB 0.707 42.460 42.059 -0.510 0.000 1.142 50 L HN 0.630 nan 8.230 nan 0.000 0.443 51 E N 1.578 121.848 120.200 0.117 0.000 2.283 51 E HA 0.034 4.384 4.350 0.000 0.000 0.278 51 E C -0.036 176.634 176.600 0.117 0.000 1.027 51 E CA -0.515 55.961 56.400 0.127 0.000 0.843 51 E CB 1.372 31.166 29.700 0.155 0.000 1.062 51 E HN 0.480 nan 8.360 nan 0.000 0.401 52 D N 2.552 122.993 120.400 0.068 0.000 2.127 52 D HA -0.179 4.461 4.640 0.000 0.000 0.190 52 D C 1.902 178.240 176.300 0.063 0.000 1.000 52 D CA 1.746 55.777 54.000 0.052 0.000 0.839 52 D CB -0.266 40.554 40.800 0.034 0.000 0.955 52 D HN 0.689 nan 8.370 nan 0.000 0.446 53 G N -0.226 108.610 108.800 0.060 0.000 2.586 53 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 53 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 53 G C 0.681 175.616 174.900 0.058 0.000 1.128 53 G CA 0.248 45.377 45.100 0.048 0.000 0.774 53 G HN 0.168 nan 8.290 nan 0.000 0.543 54 R N -0.233 120.329 120.500 0.103 0.000 2.596 54 R HA 0.503 4.843 4.340 0.000 0.000 0.267 54 R C 0.257 176.644 176.300 0.144 0.000 1.026 54 R CA -0.196 55.974 56.100 0.117 0.000 1.087 54 R CB 0.819 31.221 30.300 0.169 0.000 1.132 54 R HN 0.188 nan 8.270 nan 0.000 0.531 55 T N -2.111 112.509 114.554 0.109 0.000 2.936 55 T HA 0.286 4.636 4.350 0.000 0.000 0.282 55 T C 1.539 176.343 174.700 0.173 0.000 1.003 55 T CA -0.918 61.241 62.100 0.099 0.000 1.005 55 T CB 0.796 69.688 68.868 0.040 0.000 1.097 55 T HN 0.416 nan 8.240 nan 0.000 0.532 56 L N 1.037 122.322 121.223 0.103 0.000 2.042 56 L HA -0.118 4.222 4.340 0.000 0.000 0.210 56 L C 3.152 180.085 176.870 0.106 0.000 1.076 56 L CA 1.853 56.747 54.840 0.091 0.000 0.749 56 L CB -0.806 41.247 42.059 -0.010 0.000 0.893 56 L HN 0.954 nan 8.230 nan 0.000 0.432 57 S N -1.390 114.342 115.700 0.053 0.000 2.423 57 S HA -0.180 4.290 4.470 0.000 0.000 0.231 57 S C 1.552 176.163 174.600 0.019 0.000 1.014 57 S CA 1.029 59.249 58.200 0.033 0.000 0.965 57 S CB -0.400 62.806 63.200 0.010 0.000 0.785 57 S HN 0.353 nan 8.310 nan 0.000 0.495 58 D N 1.075 121.466 120.400 -0.016 0.000 2.158 58 D HA -0.113 4.527 4.640 0.000 0.000 0.197 58 D C 0.799 176.970 176.300 -0.215 0.000 0.995 58 D CA 1.282 55.188 54.000 -0.157 0.000 0.846 58 D CB -0.328 40.304 40.800 -0.281 0.000 0.941 58 D HN 0.653 nan 8.370 nan 0.000 0.456 59 Y N -0.019 120.313 120.300 0.053 0.000 2.524 59 Y HA 0.166 4.716 4.550 0.000 0.000 0.266 59 Y C 0.200 176.189 175.900 0.148 0.000 1.180 59 Y CA -0.257 57.908 58.100 0.109 0.000 1.244 59 Y CB -0.516 38.025 38.460 0.135 0.000 1.125 59 Y HN -0.068 nan 8.280 nan 0.000 0.524 60 N N 0.432 119.243 118.700 0.185 0.000 2.735 60 N HA -0.222 4.518 4.740 0.000 0.000 0.248 60 N C -0.809 174.799 175.510 0.163 0.000 1.083 60 N CA 0.116 53.261 53.050 0.158 0.000 0.703 60 N CB -1.429 37.161 38.487 0.172 0.000 1.005 60 N HN 0.308 nan 8.380 nan 0.000 0.550 61 I N 1.369 121.977 120.570 0.062 0.000 2.352 61 I HA 0.100 4.270 4.170 0.000 0.000 0.290 61 I C 0.715 176.778 176.117 -0.089 0.000 1.036 61 I CA 0.067 61.280 61.300 -0.144 0.000 1.336 61 I CB 0.890 38.708 38.000 -0.303 0.000 1.407 61 I HN 0.144 nan 8.210 nan 0.000 0.497 62 Q N 4.738 124.492 119.800 -0.076 0.000 2.486 62 Q HA 0.399 4.739 4.340 0.000 0.000 0.274 62 Q C -0.493 175.472 176.000 -0.057 0.000 1.076 62 Q CA -1.167 54.615 55.803 -0.036 0.000 0.872 62 Q CB 1.530 30.277 28.738 0.015 0.000 1.383 62 Q HN 0.386 nan 8.270 nan 0.000 0.478 63 K N 0.846 121.221 120.400 -0.041 0.000 2.524 63 K HA -0.143 4.177 4.320 0.000 0.000 0.279 63 K C -0.628 175.957 176.600 -0.025 0.000 0.993 63 K CA 0.807 57.060 56.287 -0.057 0.000 1.030 63 K CB 0.110 32.587 32.500 -0.039 0.000 0.891 63 K HN 0.648 nan 8.250 nan 0.000 0.488 64 E N 0.504 120.661 120.200 -0.072 0.000 3.286 64 E HA -0.208 4.142 4.350 0.000 0.000 0.292 64 E C -0.793 175.937 176.600 0.217 0.000 0.928 64 E CA 0.613 57.067 56.400 0.090 0.000 0.982 64 E CB -1.280 28.548 29.700 0.214 0.000 1.500 64 E HN 0.615 nan 8.360 nan 0.000 0.441 65 S N 0.142 115.882 115.700 0.066 0.000 2.600 65 S HA 0.318 4.788 4.470 0.000 0.000 0.265 65 S C 0.324 175.016 174.600 0.154 0.000 1.325 65 S CA -0.089 58.156 58.200 0.075 0.000 1.002 65 S CB 1.330 64.415 63.200 -0.191 0.000 0.921 65 S HN 0.154 nan 8.310 nan 0.000 0.554 66 T N 2.601 117.270 114.554 0.191 0.000 2.792 66 T HA 0.493 4.843 4.350 0.000 0.000 0.280 66 T C -0.452 174.327 174.700 0.132 0.000 0.990 66 T CA -0.465 61.731 62.100 0.160 0.000 0.960 66 T CB 0.337 69.266 68.868 0.102 0.000 0.939 66 T HN 0.312 nan 8.240 nan 0.000 0.439 67 L N 3.172 124.410 121.223 0.025 0.000 2.344 67 L HA 0.550 4.890 4.340 0.000 0.000 0.272 67 L C 0.375 177.222 176.870 -0.038 0.000 1.035 67 L CA -1.153 53.725 54.840 0.062 0.000 0.807 67 L CB 1.067 43.117 42.059 -0.014 0.000 1.237 67 L HN 0.532 nan 8.230 nan 0.000 0.442 68 H N 2.047 121.170 119.070 0.088 0.000 2.479 68 H HA 0.425 4.981 4.556 0.000 0.000 0.335 68 H C -1.035 174.311 175.328 0.031 0.000 1.142 68 H CA -0.681 55.399 56.048 0.054 0.000 1.234 68 H CB 2.869 32.659 29.762 0.046 0.000 1.503 68 H HN 0.185 nan 8.280 nan 0.000 0.510 69 L N 3.545 124.843 121.223 0.125 0.000 2.343 69 L HA 0.318 4.658 4.340 0.000 0.000 0.278 69 L C -1.201 175.710 176.870 0.070 0.000 0.996 69 L CA -0.530 54.352 54.840 0.072 0.000 0.831 69 L CB 1.151 43.232 42.059 0.036 0.000 1.232 69 L HN 0.277 nan 8.230 nan 0.000 0.413 70 V N 5.649 125.595 119.914 0.053 0.000 2.628 70 V HA 0.507 4.627 4.120 0.000 0.000 0.306 70 V C -0.011 176.097 176.094 0.024 0.000 1.045 70 V CA -0.750 61.573 62.300 0.037 0.000 0.905 70 V CB 2.004 33.844 31.823 0.029 0.000 0.997 70 V HN 0.576 nan 8.190 nan 0.000 0.436 71 L N 3.540 124.774 121.223 0.019 0.000 2.325 71 L HA 0.588 4.928 4.340 0.000 0.000 0.279 71 L C 0.413 177.290 176.870 0.010 0.000 1.054 71 L CA -0.582 54.266 54.840 0.014 0.000 0.804 71 L CB 1.272 43.339 42.059 0.013 0.000 1.200 71 L HN 0.627 nan 8.230 nan 0.000 0.436 72 R N 3.385 123.890 120.500 0.009 0.000 2.296 72 R HA 0.429 4.769 4.340 0.000 0.000 0.323 72 R C -1.299 175.005 176.300 0.006 0.000 1.067 72 R CA -0.291 55.813 56.100 0.007 0.000 0.946 72 R CB 0.262 30.566 30.300 0.007 0.000 0.991 72 R HN 0.549 nan 8.270 nan 0.000 0.448 73 L N 5.951 127.177 121.223 0.006 0.000 2.287 73 L HA 0.545 4.885 4.340 0.000 0.000 0.287 73 L C 0.098 176.971 176.870 0.004 0.000 1.022 73 L CA -0.731 54.112 54.840 0.005 0.000 0.814 73 L CB 1.645 43.707 42.059 0.005 0.000 1.217 73 L HN 0.619 nan 8.230 nan 0.000 0.420 74 R N 1.773 122.276 120.500 0.004 0.000 2.778 74 R HA 0.904 5.244 4.340 0.000 0.000 0.277 74 R C -0.227 176.075 176.300 0.003 0.000 0.977 74 R CA -0.842 55.261 56.100 0.004 0.000 0.950 74 R CB 2.382 32.684 30.300 0.004 0.000 1.165 74 R HN 0.771 nan 8.270 nan 0.000 0.474 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925