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 1utd_1_F DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.732 174.700 0.054 0.000 0.000 5 T CA 0.000 62.124 62.100 0.040 0.000 0.000 5 T CB 0.000 68.887 68.868 0.031 0.000 0.000 6 N N 1.387 120.123 118.700 0.059 0.000 2.671 6 N HA 0.350 5.091 4.740 0.001 0.000 0.303 6 N C 0.126 175.694 175.510 0.097 0.000 1.351 6 N CA -0.275 52.821 53.050 0.077 0.000 0.991 6 N CB 0.405 38.929 38.487 0.062 0.000 1.307 6 N HN 0.400 nan 8.380 nan 0.000 0.512 7 S N -0.504 115.266 115.700 0.118 0.000 2.606 7 S HA 0.033 4.504 4.470 0.001 0.000 0.257 7 S C 0.180 174.892 174.600 0.187 0.000 1.327 7 S CA -0.386 57.904 58.200 0.150 0.000 0.984 7 S CB 0.726 64.046 63.200 0.200 0.000 0.941 7 S HN 0.285 nan 8.310 nan 0.000 0.576 8 D N 0.482 120.998 120.400 0.195 0.000 2.360 8 D HA 0.437 5.078 4.640 0.001 0.000 0.242 8 D C -0.438 175.989 176.300 0.212 0.000 1.184 8 D CA 0.341 54.420 54.000 0.131 0.000 0.930 8 D CB 0.537 41.411 40.800 0.123 0.000 1.161 8 D HN 0.420 nan 8.370 nan 0.000 0.447 9 F N -1.393 118.575 119.950 0.030 0.000 2.629 9 F HA 0.563 5.091 4.527 0.001 0.000 0.316 9 F C -0.822 174.923 175.800 -0.091 0.000 1.081 9 F CA -1.261 56.695 58.000 -0.075 0.000 0.954 9 F CB 0.861 39.828 39.000 -0.056 0.000 1.337 9 F HN 0.071 nan 8.300 nan 0.000 0.474 10 V N 0.152 120.082 119.914 0.028 0.000 2.628 10 V HA 0.855 4.976 4.120 0.001 0.000 0.306 10 V C -1.226 174.952 176.094 0.140 0.000 1.045 10 V CA -0.991 61.302 62.300 -0.012 0.000 0.905 10 V CB 1.327 33.088 31.823 -0.102 0.000 0.997 10 V HN 0.852 nan 8.190 nan 0.000 0.436 11 V N 5.611 125.600 119.914 0.125 0.000 2.394 11 V HA 0.548 4.669 4.120 0.001 0.000 0.282 11 V C -0.280 175.854 176.094 0.067 0.000 1.031 11 V CA -0.178 62.198 62.300 0.127 0.000 0.881 11 V CB 1.134 33.056 31.823 0.165 0.000 0.982 11 V HN 0.803 nan 8.190 nan 0.000 0.451 12 I N 5.115 125.716 120.570 0.052 0.000 2.410 12 I HA 0.449 4.619 4.170 0.001 0.000 0.286 12 I C -0.102 176.050 176.117 0.059 0.000 1.009 12 I CA -0.231 61.095 61.300 0.043 0.000 1.111 12 I CB 1.583 39.590 38.000 0.011 0.000 1.262 12 I HN 0.479 nan 8.210 nan 0.000 0.443 13 K N 5.785 126.242 120.400 0.095 0.000 2.293 13 K HA 0.765 5.085 4.320 0.001 0.000 0.267 13 K C -0.400 176.241 176.600 0.068 0.000 1.010 13 K CA -0.609 55.726 56.287 0.080 0.000 0.875 13 K CB 1.276 33.833 32.500 0.095 0.000 1.106 13 K HN 0.738 nan 8.250 nan 0.000 0.450 14 A N 5.290 128.131 122.820 0.035 0.000 2.524 14 A HA 0.139 4.459 4.320 0.001 0.000 0.250 14 A C 0.673 178.271 177.584 0.023 0.000 1.078 14 A CA -0.092 51.960 52.037 0.025 0.000 0.761 14 A CB -0.072 18.934 19.000 0.010 0.000 1.012 14 A HN 0.944 nan 8.150 nan 0.000 0.500 15 L N 1.467 122.707 121.223 0.029 0.000 2.607 15 L HA 0.192 4.533 4.340 0.001 0.000 0.228 15 L C 0.880 177.756 176.870 0.010 0.000 1.123 15 L CA 0.345 55.197 54.840 0.020 0.000 0.890 15 L CB -0.425 41.655 42.059 0.036 0.000 1.103 15 L HN 0.961 nan 8.230 nan 0.000 0.468 16 E N -2.251 117.954 120.200 0.008 0.000 2.454 16 E HA 0.302 4.653 4.350 0.001 0.000 0.279 16 E C -1.469 175.131 176.600 -0.000 0.000 1.029 16 E CA -1.004 55.398 56.400 0.003 0.000 0.831 16 E CB 1.029 30.731 29.700 0.004 0.000 1.405 16 E HN -0.239 nan 8.360 nan 0.000 0.463 17 D N -0.277 120.121 120.400 -0.002 0.000 2.362 17 D HA 0.347 4.987 4.640 0.001 0.000 0.242 17 D C 0.929 177.224 176.300 -0.007 0.000 1.132 17 D CA 1.656 55.653 54.000 -0.005 0.000 0.907 17 D CB 1.077 41.874 40.800 -0.005 0.000 1.195 17 D HN 0.842 nan 8.370 nan 0.000 0.429 18 G N 0.375 109.168 108.800 -0.011 0.000 2.143 18 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 18 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 18 G C 0.326 175.213 174.900 -0.022 0.000 0.991 18 G CA 0.143 45.234 45.100 -0.016 0.000 0.689 18 G HN 0.475 nan 8.290 nan 0.000 0.522 19 V N 1.399 121.302 119.914 -0.019 0.000 2.673 19 V HA 0.229 4.349 4.120 0.001 0.000 0.303 19 V C 0.452 176.520 176.094 -0.043 0.000 1.046 19 V CA -0.093 62.191 62.300 -0.025 0.000 1.126 19 V CB 1.005 32.820 31.823 -0.014 0.000 0.934 19 V HN 0.442 nan 8.190 nan 0.000 0.487 20 N N 3.392 122.056 118.700 -0.061 0.000 2.372 20 N HA 0.420 5.161 4.740 0.001 0.000 0.285 20 N C -1.049 174.394 175.510 -0.111 0.000 1.008 20 N CA -0.427 52.566 53.050 -0.095 0.000 0.880 20 N CB 2.293 40.710 38.487 -0.116 0.000 1.239 20 N HN 0.356 nan 8.380 nan 0.000 0.484 21 V N 3.795 123.642 119.914 -0.112 0.000 2.328 21 V HA 0.424 4.545 4.120 0.001 0.000 0.278 21 V C 0.306 176.303 176.094 -0.163 0.000 1.021 21 V CA -0.542 61.691 62.300 -0.112 0.000 0.838 21 V CB 0.498 32.283 31.823 -0.063 0.000 0.999 21 V HN 0.514 nan 8.190 nan 0.000 0.447 22 I N 4.031 124.460 120.570 -0.237 0.000 2.354 22 I HA 0.562 4.732 4.170 0.001 0.000 0.292 22 I C 0.920 176.865 176.117 -0.287 0.000 0.989 22 I CA -0.292 60.794 61.300 -0.356 0.000 1.188 22 I CB 1.759 39.368 38.000 -0.652 0.000 1.342 22 I HN 0.657 nan 8.210 nan 0.000 0.457 23 G N 6.634 115.260 108.800 -0.290 0.000 2.338 23 G HA2 0.582 4.542 3.960 0.001 0.000 0.298 23 G HA3 0.582 4.542 3.960 0.001 0.000 0.298 23 G C -0.821 173.954 174.900 -0.208 0.000 1.140 23 G CA -0.392 44.565 45.100 -0.238 0.000 0.860 23 G HN 0.293 nan 8.290 nan 0.000 0.470 24 L N 2.011 123.288 121.223 0.090 0.000 2.289 24 L HA 0.351 4.692 4.340 0.001 0.000 0.285 24 L C 1.266 178.347 176.870 0.353 0.000 1.049 24 L CA -0.446 54.547 54.840 0.256 0.000 0.804 24 L CB 1.564 43.773 42.059 0.250 0.000 1.195 24 L HN 0.674 nan 8.230 nan 0.000 0.428 25 T N 0.510 115.296 114.554 0.387 0.000 2.908 25 T HA 0.143 4.493 4.350 0.001 0.000 0.301 25 T C 0.397 175.207 174.700 0.184 0.000 1.019 25 T CA -0.564 61.722 62.100 0.310 0.000 1.152 25 T CB 0.263 69.265 68.868 0.222 0.000 0.966 25 T HN 0.564 nan 8.240 nan 0.000 0.540 26 R N 1.728 122.308 120.500 0.134 0.000 2.590 26 R HA 0.496 4.837 4.340 0.001 0.000 0.274 26 R C 0.835 177.158 176.300 0.039 0.000 1.061 26 R CA 1.041 57.180 56.100 0.066 0.000 1.081 26 R CB -0.362 29.946 30.300 0.013 0.000 0.984 26 R HN 1.199 nan 8.270 nan 0.000 0.448 27 G N 1.079 109.894 108.800 0.026 0.000 2.316 27 G HA2 0.000 3.961 3.960 0.001 0.000 0.349 27 G HA3 0.000 3.961 3.960 0.001 0.000 0.349 27 G C -0.004 174.909 174.900 0.021 0.000 1.274 27 G CA -0.184 44.925 45.100 0.015 0.000 1.018 27 G HN 0.700 nan 8.290 nan 0.000 0.486 28 A N -0.803 122.027 122.820 0.016 0.000 2.014 28 A HA 0.352 4.673 4.320 0.001 0.000 0.218 28 A C 0.914 178.510 177.584 0.020 0.000 1.163 28 A CA 2.283 54.329 52.037 0.014 0.000 0.652 28 A CB -0.297 18.709 19.000 0.009 0.000 0.808 28 A HN 0.626 nan 8.150 nan 0.000 0.449 29 D N -0.405 120.012 120.400 0.028 0.000 2.177 29 D HA 0.504 5.145 4.640 0.001 0.000 0.247 29 D C -0.746 175.584 176.300 0.051 0.000 1.063 29 D CA 0.454 54.473 54.000 0.032 0.000 0.867 29 D CB 1.305 42.126 40.800 0.034 0.000 1.168 29 D HN -0.004 nan 8.370 nan 0.000 0.445 30 T N 3.669 118.250 114.554 0.044 0.000 2.833 30 T HA 0.581 4.932 4.350 0.001 0.000 0.297 30 T C -0.329 174.398 174.700 0.045 0.000 1.015 30 T CA -0.892 61.249 62.100 0.069 0.000 0.963 30 T CB 0.570 69.477 68.868 0.064 0.000 0.955 30 T HN 0.348 nan 8.240 nan 0.000 0.449 31 R N 1.303 121.860 120.500 0.096 0.000 2.752 31 R HA 0.583 4.924 4.340 0.001 0.000 0.271 31 R C -1.580 174.864 176.300 0.240 0.000 1.026 31 R CA -1.037 55.084 56.100 0.035 0.000 0.901 31 R CB 0.811 31.109 30.300 -0.003 0.000 1.243 31 R HN 0.207 nan 8.270 nan 0.000 0.463 32 F N 2.362 122.335 119.950 0.038 0.000 2.438 32 F HA 0.219 4.747 4.527 0.001 0.000 0.356 32 F C 1.454 177.268 175.800 0.023 0.000 1.099 32 F CA -0.750 57.241 58.000 -0.015 0.000 1.185 32 F CB 0.505 39.481 39.000 -0.040 0.000 1.115 32 F HN 0.769 nan 8.300 nan 0.000 0.526 33 H N -0.666 118.556 119.070 0.252 0.000 2.729 33 H HA 0.248 4.804 4.556 0.001 0.000 0.263 33 H C -0.282 175.169 175.328 0.206 0.000 0.961 33 H CA 0.228 56.386 56.048 0.184 0.000 1.217 33 H CB 0.219 30.072 29.762 0.152 0.000 1.447 33 H HN 0.563 nan 8.280 nan 0.000 0.496 34 H N -0.164 118.721 119.070 -0.309 0.000 3.038 34 H HA 0.511 5.067 4.556 0.001 0.000 0.362 34 H C -1.564 173.661 175.328 -0.172 0.000 1.167 34 H CA -0.732 55.242 56.048 -0.123 0.000 1.197 34 H CB 2.141 31.889 29.762 -0.023 0.000 1.840 34 H HN 0.182 nan 8.280 nan 0.000 0.540 35 S N 3.453 118.732 115.700 -0.703 0.000 2.596 35 S HA 0.324 4.795 4.470 0.001 0.000 0.318 35 S C -1.005 173.223 174.600 -0.619 0.000 1.097 35 S CA -0.744 57.145 58.200 -0.518 0.000 1.080 35 S CB 0.954 63.968 63.200 -0.309 0.000 0.991 35 S HN 0.639 nan 8.310 nan 0.000 0.471 36 E N 3.955 123.980 120.200 -0.292 0.000 2.130 36 E HA 0.262 4.612 4.350 0.001 0.000 0.284 36 E C -0.211 176.344 176.600 -0.075 0.000 1.018 36 E CA -0.552 55.799 56.400 -0.081 0.000 0.817 36 E CB 0.607 30.371 29.700 0.107 0.000 1.078 36 E HN 0.653 nan 8.360 nan 0.000 0.396 37 K N 4.713 125.075 120.400 -0.063 0.000 2.339 37 K HA 0.258 4.578 4.320 0.001 0.000 0.286 37 K C -0.697 175.891 176.600 -0.020 0.000 1.050 37 K CA -0.277 55.982 56.287 -0.045 0.000 0.956 37 K CB 0.571 33.046 32.500 -0.041 0.000 0.990 37 K HN 0.408 nan 8.250 nan 0.000 0.475 38 L N 3.620 124.831 121.223 -0.020 0.000 2.313 38 L HA 0.299 4.639 4.340 0.001 0.000 0.283 38 L C -0.371 176.494 176.870 -0.008 0.000 1.013 38 L CA -1.031 53.804 54.840 -0.009 0.000 0.816 38 L CB 1.631 43.686 42.059 -0.007 0.000 1.236 38 L HN 0.744 nan 8.230 nan 0.000 0.419 39 D N 2.340 122.737 120.400 -0.005 0.000 2.348 39 D HA 0.100 4.741 4.640 0.001 0.000 0.249 39 D C 0.032 176.330 176.300 -0.003 0.000 1.110 39 D CA -0.436 53.561 54.000 -0.005 0.000 0.967 39 D CB 1.197 41.995 40.800 -0.005 0.000 1.139 39 D HN 0.276 nan 8.370 nan 0.000 0.466 40 K N 0.099 120.497 120.400 -0.003 0.000 2.466 40 K HA 0.111 4.432 4.320 0.001 0.000 0.278 40 K C 0.872 177.469 176.600 -0.004 0.000 1.048 40 K CA 0.901 57.187 56.287 -0.003 0.000 1.088 40 K CB -0.167 32.331 32.500 -0.004 0.000 0.884 40 K HN 0.629 nan 8.250 nan 0.000 0.478 41 G N 2.972 111.770 108.800 -0.004 0.000 2.195 41 G HA2 -0.261 3.699 3.960 0.001 0.000 0.246 41 G HA3 -0.261 3.699 3.960 0.001 0.000 0.246 41 G C -0.246 174.651 174.900 -0.004 0.000 0.984 41 G CA 0.199 45.294 45.100 -0.008 0.000 0.633 41 G HN 0.691 nan 8.290 nan 0.000 0.525 42 E N -0.157 120.042 120.200 -0.001 0.000 2.366 42 E HA 0.498 4.849 4.350 0.001 0.000 0.266 42 E C -0.254 176.350 176.600 0.006 0.000 1.051 42 E CA -0.247 56.153 56.400 0.000 0.000 0.884 42 E CB 1.993 31.693 29.700 -0.000 0.000 1.006 42 E HN 0.129 nan 8.360 nan 0.000 0.417 43 V N 3.486 123.403 119.914 0.006 0.000 2.531 43 V HA 0.268 4.389 4.120 0.001 0.000 0.301 43 V C -0.862 175.235 176.094 0.006 0.000 1.034 43 V CA -0.810 61.498 62.300 0.013 0.000 0.865 43 V CB 1.595 33.427 31.823 0.016 0.000 0.995 43 V HN 0.424 nan 8.190 nan 0.000 0.424 44 L N 6.685 127.914 121.223 0.010 0.000 2.313 44 L HA 0.697 5.038 4.340 0.001 0.000 0.283 44 L C -0.733 176.140 176.870 0.005 0.000 1.013 44 L CA 0.095 54.935 54.840 0.001 0.000 0.816 44 L CB 1.412 43.471 42.059 -0.000 0.000 1.236 44 L HN 0.575 nan 8.230 nan 0.000 0.419 45 I N 5.587 126.148 120.570 -0.016 0.000 2.390 45 I HA 0.680 4.850 4.170 0.001 0.000 0.283 45 I C -0.230 175.868 176.117 -0.032 0.000 1.016 45 I CA -0.289 61.001 61.300 -0.016 0.000 1.151 45 I CB 1.504 39.440 38.000 -0.107 0.000 1.293 45 I HN 0.727 nan 8.210 nan 0.000 0.458 46 A N 6.089 128.912 122.820 0.005 0.000 2.343 46 A HA 0.669 4.989 4.320 0.001 0.000 0.316 46 A C -0.610 176.943 177.584 -0.051 0.000 1.104 46 A CA -0.586 51.427 52.037 -0.040 0.000 0.768 46 A CB 1.198 20.153 19.000 -0.074 0.000 1.213 46 A HN 0.669 nan 8.150 nan 0.000 0.456 47 Q N 0.541 120.320 119.800 -0.035 0.000 2.221 47 Q HA 0.471 4.811 4.340 0.001 0.000 0.242 47 Q C -1.209 174.714 176.000 -0.128 0.000 0.940 47 Q CA -0.359 55.442 55.803 -0.004 0.000 0.896 47 Q CB 1.151 29.935 28.738 0.077 0.000 1.226 47 Q HN 0.656 nan 8.270 nan 0.000 0.463 48 F N 0.951 120.956 119.950 0.091 0.000 2.443 48 F HA 0.199 4.726 4.527 0.001 0.000 0.353 48 F C 0.982 176.823 175.800 0.068 0.000 1.101 48 F CA 0.115 58.159 58.000 0.073 0.000 1.226 48 F CB 0.945 39.974 39.000 0.049 0.000 1.140 48 F HN 0.451 nan 8.300 nan 0.000 0.557 49 T N -1.672 113.038 114.554 0.261 0.000 2.778 49 T HA 0.268 4.618 4.350 0.001 0.000 0.293 49 T C 0.796 175.553 174.700 0.096 0.000 1.144 49 T CA -0.779 61.415 62.100 0.157 0.000 1.010 49 T CB 1.380 70.338 68.868 0.149 0.000 1.325 49 T HN 0.637 nan 8.240 nan 0.000 0.515 50 E N -0.314 119.900 120.200 0.022 0.000 2.187 50 E HA -0.287 4.064 4.350 0.001 0.000 0.199 50 E C 1.161 177.569 176.600 -0.320 0.000 1.004 50 E CA 1.913 58.221 56.400 -0.153 0.000 0.813 50 E CB -0.179 29.386 29.700 -0.225 0.000 0.736 50 E HN 0.759 nan 8.360 nan 0.000 0.468 51 H N -1.956 117.117 119.070 0.005 0.000 2.648 51 H HA 0.219 4.775 4.556 0.001 0.000 0.265 51 H C -0.380 174.964 175.328 0.027 0.000 0.961 51 H CA 0.642 56.654 56.048 -0.059 0.000 1.185 51 H CB 1.088 30.728 29.762 -0.204 0.000 1.449 51 H HN -0.125 nan 8.280 nan 0.000 0.523 52 T N 0.019 114.714 114.554 0.235 0.000 2.864 52 T HA 0.213 4.563 4.350 0.001 0.000 0.299 52 T C 0.423 175.336 174.700 0.356 0.000 1.011 52 T CA -0.499 61.811 62.100 0.349 0.000 0.975 52 T CB 1.309 70.391 68.868 0.357 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 0.927 116.811 115.700 0.306 0.000 2.559 53 S HA 0.670 5.140 4.470 0.001 0.000 0.226 53 S C 0.469 175.214 174.600 0.241 0.000 1.000 53 S CA -0.352 57.987 58.200 0.231 0.000 0.948 53 S CB 0.509 63.756 63.200 0.077 0.000 0.870 53 S HN 0.876 nan 8.310 nan 0.000 0.497 54 A N 0.898 123.940 122.820 0.369 0.000 2.589 54 A HA 0.787 5.107 4.320 0.001 0.000 0.296 54 A C -1.484 176.265 177.584 0.276 0.000 1.062 54 A CA -0.738 51.512 52.037 0.354 0.000 0.686 54 A CB 1.033 20.145 19.000 0.188 0.000 1.282 54 A HN 0.374 nan 8.150 nan 0.000 0.404 55 I N 1.130 121.829 120.570 0.215 0.000 2.499 55 I HA 0.436 4.606 4.170 0.001 0.000 0.288 55 I C -0.364 175.755 176.117 0.004 0.000 1.048 55 I CA -0.479 60.846 61.300 0.042 0.000 1.062 55 I CB 2.340 40.302 38.000 -0.064 0.000 1.238 55 I HN 0.679 nan 8.210 nan 0.000 0.426 56 K N 5.513 125.862 120.400 -0.085 0.000 2.292 56 K HA 0.726 5.047 4.320 0.001 0.000 0.257 56 K C -1.546 174.981 176.600 -0.123 0.000 0.940 56 K CA -0.553 55.672 56.287 -0.103 0.000 0.811 56 K CB 2.115 34.504 32.500 -0.184 0.000 1.120 56 K HN 0.385 nan 8.250 nan 0.000 0.428 57 V N 4.890 124.758 119.914 -0.077 0.000 2.448 57 V HA 0.489 4.609 4.120 0.001 0.000 0.295 57 V C -0.436 175.622 176.094 -0.059 0.000 1.025 57 V CA -0.860 61.398 62.300 -0.071 0.000 0.859 57 V CB 1.446 33.243 31.823 -0.044 0.000 0.988 57 V HN 0.755 nan 8.190 nan 0.000 0.431 58 R N 3.088 123.548 120.500 -0.067 0.000 2.494 58 R HA 0.780 5.120 4.340 0.001 0.000 0.305 58 R C 0.239 176.519 176.300 -0.034 0.000 0.959 58 R CA -0.201 55.870 56.100 -0.048 0.000 0.864 58 R CB 2.040 32.304 30.300 -0.060 0.000 1.159 58 R HN 1.128 nan 8.270 nan 0.000 0.446 59 G N 1.911 110.701 108.800 -0.018 0.000 2.541 59 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 59 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 59 G C -1.228 173.671 174.900 -0.000 0.000 1.286 59 G CA -0.967 44.127 45.100 -0.009 0.000 0.894 59 G HN 0.506 nan 8.290 nan 0.000 0.575 60 K N 0.295 120.699 120.400 0.007 0.000 2.316 60 K HA 0.628 4.949 4.320 0.001 0.000 0.289 60 K C 0.240 176.859 176.600 0.032 0.000 1.070 60 K CA 0.385 56.684 56.287 0.020 0.000 0.928 60 K CB 0.286 32.798 32.500 0.021 0.000 1.039 60 K HN 1.521 nan 8.250 nan 0.000 0.480 61 A N 4.205 127.053 122.820 0.046 0.000 2.574 61 A HA 0.304 4.625 4.320 0.001 0.000 0.297 61 A C -2.139 175.516 177.584 0.118 0.000 1.062 61 A CA -0.715 51.364 52.037 0.070 0.000 0.686 61 A CB 0.773 19.795 19.000 0.036 0.000 1.285 61 A HN 0.707 nan 8.150 nan 0.000 0.403 62 Y N 1.521 121.820 120.300 -0.001 0.000 2.326 62 Y HA 0.680 5.231 4.550 0.000 0.000 0.337 62 Y C -0.475 175.428 175.900 0.005 0.000 1.023 62 Y CA -0.280 57.822 58.100 0.003 0.000 1.143 62 Y CB 0.776 39.239 38.460 0.005 0.000 1.183 62 Y HN 0.525 nan 8.280 nan 0.000 0.485 63 I N 5.730 126.157 120.570 -0.239 0.000 2.509 63 I HA 0.358 4.528 4.170 0.001 0.000 0.293 63 I C -1.019 174.975 176.117 -0.206 0.000 1.020 63 I CA -0.750 60.468 61.300 -0.137 0.000 1.088 63 I CB 2.036 39.981 38.000 -0.090 0.000 1.267 63 I HN 0.491 nan 8.210 nan 0.000 0.430 64 Q N 4.239 123.990 119.800 -0.083 0.000 2.337 64 Q HA 0.641 4.982 4.340 0.001 0.000 0.266 64 Q C -0.545 175.403 176.000 -0.088 0.000 1.023 64 Q CA -0.818 54.940 55.803 -0.076 0.000 0.829 64 Q CB 2.685 31.426 28.738 0.006 0.000 1.306 64 Q HN 0.771 nan 8.270 nan 0.000 0.449 65 T N -2.338 112.140 114.554 -0.126 0.000 2.831 65 T HA 0.363 4.713 4.350 0.001 0.000 0.287 65 T C 0.631 175.181 174.700 -0.250 0.000 1.070 65 T CA -0.897 61.077 62.100 -0.211 0.000 1.010 65 T CB 1.326 70.080 68.868 -0.191 0.000 1.264 65 T HN 0.710 nan 8.240 nan 0.000 0.532 66 R N -0.236 120.037 120.500 -0.378 0.000 2.211 66 R HA -0.142 4.199 4.340 0.001 0.000 0.240 66 R C 1.287 177.453 176.300 -0.222 0.000 1.144 66 R CA 1.792 57.691 56.100 -0.335 0.000 0.992 66 R CB -0.629 29.434 30.300 -0.394 0.000 0.869 66 R HN 0.724 nan 8.270 nan 0.000 0.462 67 H N -1.015 118.018 119.070 -0.062 0.000 2.539 67 H HA 0.346 4.902 4.556 0.001 0.000 0.269 67 H C 1.018 176.318 175.328 -0.047 0.000 0.980 67 H CA 0.758 56.778 56.048 -0.046 0.000 1.152 67 H CB 0.622 30.362 29.762 -0.037 0.000 1.407 67 H HN 0.491 nan 8.280 nan 0.000 0.564 68 G N 0.120 108.928 108.800 0.015 0.000 2.318 68 G HA2 -0.116 3.844 3.960 0.001 0.000 0.367 68 G HA3 -0.116 3.844 3.960 0.001 0.000 0.367 68 G C -0.917 173.947 174.900 -0.060 0.000 1.260 68 G CA -0.395 44.697 45.100 -0.012 0.000 1.055 68 G HN 0.378 nan 8.290 nan 0.000 0.484 69 V N -0.316 119.544 119.914 -0.090 0.000 2.644 69 V HA 0.898 5.018 4.120 0.001 0.000 0.295 69 V C 0.101 176.081 176.094 -0.190 0.000 1.053 69 V CA -0.041 62.133 62.300 -0.211 0.000 0.987 69 V CB 1.226 32.833 31.823 -0.361 0.000 1.006 69 V HN 1.568 nan 8.190 nan 0.000 0.472 70 I N 3.185 123.610 120.570 -0.243 0.000 2.894 70 I HA 0.599 4.769 4.170 0.001 0.000 0.302 70 I C -0.672 175.323 176.117 -0.205 0.000 1.188 70 I CA -0.323 60.879 61.300 -0.163 0.000 1.014 70 I CB 2.364 40.315 38.000 -0.081 0.000 1.242 70 I HN 0.865 nan 8.210 nan 0.000 0.430 71 E N 3.508 123.639 120.200 -0.116 0.000 2.176 71 E HA 0.449 4.800 4.350 0.001 0.000 0.267 71 E C -1.039 175.548 176.600 -0.022 0.000 0.893 71 E CA -0.666 55.698 56.400 -0.060 0.000 0.761 71 E CB 1.538 31.239 29.700 0.001 0.000 1.133 71 E HN 0.616 nan 8.360 nan 0.000 0.409 72 S N 2.901 118.595 115.700 -0.011 0.000 2.584 72 S HA 0.331 4.802 4.470 0.001 0.000 0.273 72 S C -0.082 174.524 174.600 0.009 0.000 1.311 72 S CA -0.803 57.395 58.200 -0.003 0.000 1.034 72 S CB 1.359 64.555 63.200 -0.007 0.000 0.939 72 S HN 0.422 nan 8.310 nan 0.000 0.513 73 E N 0.418 120.623 120.200 0.007 0.000 2.199 73 E HA 0.607 4.957 4.350 0.001 0.000 0.269 73 E C 0.001 176.606 176.600 0.007 0.000 0.899 73 E CA -0.963 55.444 56.400 0.011 0.000 0.772 73 E CB 2.110 31.817 29.700 0.012 0.000 1.155 73 E HN 0.794 nan 8.360 nan 0.000 0.408 74 G N 0.000 108.805 108.800 0.008 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G CA 0.000 45.103 45.100 0.005 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925