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 3kw5_1_B 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 0.000 176.228 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 2 Q N 3.380 123.082 119.800 -0.163 0.000 2.340 2 Q HA 0.775 5.115 4.340 0.000 0.000 0.259 2 Q C -1.400 174.344 176.000 -0.426 0.000 0.964 2 Q CA -0.737 54.898 55.803 -0.281 0.000 0.900 2 Q CB 1.186 29.752 28.738 -0.286 0.000 1.228 2 Q HN 0.727 nan 8.270 nan 0.000 0.449 3 I N -0.292 120.022 120.570 -0.428 0.000 2.797 3 I HA 0.654 4.824 4.170 0.000 0.000 0.307 3 I C -1.266 174.534 176.117 -0.528 0.000 1.033 3 I CA -1.135 59.908 61.300 -0.428 0.000 1.071 3 I CB 1.451 39.338 38.000 -0.189 0.000 1.255 3 I HN 0.349 nan 8.210 nan 0.000 0.445 4 F N 2.720 122.666 119.950 -0.006 0.000 2.492 4 F HA 0.711 5.238 4.527 0.000 0.000 0.327 4 F C -0.183 175.602 175.800 -0.025 0.000 1.079 4 F CA -0.962 57.029 58.000 -0.016 0.000 0.967 4 F CB 2.102 41.092 39.000 -0.017 0.000 1.169 4 F HN 0.117 nan 8.300 nan 0.000 0.472 5 V N 2.594 122.605 119.914 0.162 0.000 2.443 5 V HA 0.360 4.480 4.120 0.000 0.000 0.293 5 V C -0.472 175.627 176.094 0.008 0.000 1.021 5 V CA -1.058 61.276 62.300 0.057 0.000 0.848 5 V CB 1.615 33.458 31.823 0.034 0.000 0.998 5 V HN 0.656 nan 8.190 nan 0.000 0.424 6 K N 2.712 123.057 120.400 -0.093 0.000 2.138 6 K HA 0.741 5.061 4.320 0.000 0.000 0.263 6 K C 0.120 176.661 176.600 -0.098 0.000 0.965 6 K CA -0.360 55.843 56.287 -0.141 0.000 0.868 6 K CB 1.702 34.029 32.500 -0.288 0.000 1.083 6 K HN 0.864 nan 8.250 nan 0.000 0.443 7 T N 0.357 114.888 114.554 -0.037 0.000 2.949 7 T HA 0.181 4.531 4.350 0.000 0.000 0.287 7 T C 1.075 175.791 174.700 0.027 0.000 1.034 7 T CA -0.929 61.176 62.100 0.008 0.000 1.018 7 T CB 1.111 69.985 68.868 0.009 0.000 1.135 7 T HN 0.546 nan 8.240 nan 0.000 0.532 8 L N 1.464 122.713 121.223 0.043 0.000 2.081 8 L HA -0.085 4.255 4.340 0.000 0.000 0.212 8 L C 2.626 179.512 176.870 0.026 0.000 1.080 8 L CA 2.870 57.736 54.840 0.043 0.000 0.754 8 L CB -1.264 40.816 42.059 0.034 0.000 0.893 8 L HN 1.034 nan 8.230 nan 0.000 0.433 9 T N -3.356 111.208 114.554 0.016 0.000 2.833 9 T HA 0.115 4.465 4.350 0.000 0.000 0.269 9 T C 1.586 176.289 174.700 0.004 0.000 1.054 9 T CA 0.958 63.063 62.100 0.009 0.000 1.135 9 T CB -0.536 68.335 68.868 0.006 0.000 0.869 9 T HN 0.746 nan 8.240 nan 0.000 0.466 10 G N 0.759 109.559 108.800 0.000 0.000 2.205 10 G HA2 -0.169 3.791 3.960 0.000 0.000 0.180 10 G HA3 -0.169 3.791 3.960 0.000 0.000 0.180 10 G C -0.065 174.822 174.900 -0.021 0.000 1.004 10 G CA -0.089 45.005 45.100 -0.010 0.000 0.670 10 G HN 0.775 nan 8.290 nan 0.000 0.496 11 K N 1.627 122.018 120.400 -0.015 0.000 2.322 11 K HA 0.524 4.844 4.320 0.000 0.000 0.283 11 K C -0.282 176.306 176.600 -0.020 0.000 1.042 11 K CA 0.203 56.482 56.287 -0.014 0.000 0.958 11 K CB 0.366 32.865 32.500 -0.003 0.000 0.984 11 K HN 0.063 nan 8.250 nan 0.000 0.473 12 T N 5.229 119.770 114.554 -0.022 0.000 2.794 12 T HA 0.410 4.760 4.350 0.000 0.000 0.280 12 T C -0.052 174.678 174.700 0.051 0.000 0.987 12 T CA -0.565 61.529 62.100 -0.009 0.000 0.993 12 T CB 0.578 69.400 68.868 -0.075 0.000 0.939 12 T HN 0.446 nan 8.240 nan 0.000 0.449 13 I N 2.666 123.289 120.570 0.089 0.000 2.362 13 I HA 0.233 4.403 4.170 0.000 0.000 0.289 13 I C 0.548 176.758 176.117 0.156 0.000 0.994 13 I CA -0.667 60.691 61.300 0.096 0.000 1.158 13 I CB 1.558 39.588 38.000 0.049 0.000 1.315 13 I HN 0.514 nan 8.210 nan 0.000 0.451 14 T N 7.505 122.153 114.554 0.156 0.000 2.834 14 T HA 0.398 4.748 4.350 0.000 0.000 0.298 14 T C -0.106 174.577 174.700 -0.029 0.000 0.966 14 T CA 0.043 62.190 62.100 0.078 0.000 1.141 14 T CB 0.200 69.124 68.868 0.093 0.000 0.905 14 T HN 0.278 nan 8.240 nan 0.000 0.535 15 L N 3.468 124.620 121.223 -0.119 0.000 2.362 15 L HA 0.409 4.749 4.340 0.000 0.000 0.275 15 L C 0.107 176.897 176.870 -0.132 0.000 0.998 15 L CA -0.940 53.840 54.840 -0.099 0.000 0.820 15 L CB 1.769 43.779 42.059 -0.082 0.000 1.270 15 L HN 0.469 nan 8.230 nan 0.000 0.415 16 E N 4.234 124.381 120.200 -0.089 0.000 2.046 16 E HA 0.359 4.709 4.350 0.000 0.000 0.279 16 E C -0.399 176.159 176.600 -0.070 0.000 0.989 16 E CA -0.107 56.243 56.400 -0.084 0.000 0.798 16 E CB 1.765 31.430 29.700 -0.059 0.000 1.086 16 E HN 0.398 nan 8.360 nan 0.000 0.399 17 V N -0.045 119.821 119.914 -0.080 0.000 3.139 17 V HA 0.714 4.834 4.120 0.000 0.000 0.310 17 V C -0.275 175.784 176.094 -0.058 0.000 1.260 17 V CA -0.978 61.282 62.300 -0.065 0.000 1.064 17 V CB 2.229 34.009 31.823 -0.073 0.000 1.160 17 V HN 0.477 nan 8.190 nan 0.000 0.470 18 E N -0.583 119.588 120.200 -0.049 0.000 2.366 18 E HA 0.500 4.850 4.350 0.000 0.000 0.278 18 E C -2.500 174.077 176.600 -0.038 0.000 0.923 18 E CA -1.715 54.660 56.400 -0.041 0.000 0.761 18 E CB 2.856 32.537 29.700 -0.032 0.000 1.231 18 E HN 0.495 nan 8.360 nan 0.000 0.443 19 P HA -0.205 nan 4.420 nan 0.000 0.217 19 P C 0.902 178.187 177.300 -0.024 0.000 1.148 19 P CA 1.490 64.570 63.100 -0.033 0.000 0.828 19 P CB 0.137 31.820 31.700 -0.030 0.000 0.783 20 S N -2.480 113.207 115.700 -0.021 0.000 2.555 20 S HA -0.038 4.432 4.470 0.000 0.000 0.230 20 S C 0.673 175.266 174.600 -0.012 0.000 0.978 20 S CA 0.229 58.420 58.200 -0.016 0.000 0.934 20 S CB -0.901 62.290 63.200 -0.015 0.000 0.766 20 S HN 0.057 nan 8.310 nan 0.000 0.533 21 D N 3.680 124.071 120.400 -0.015 0.000 2.390 21 D HA 0.229 4.869 4.640 0.000 0.000 0.249 21 D C 0.779 177.078 176.300 -0.001 0.000 1.144 21 D CA 0.363 54.356 54.000 -0.012 0.000 0.880 21 D CB 1.455 42.243 40.800 -0.020 0.000 1.182 21 D HN 0.491 nan 8.370 nan 0.000 0.451 22 T N -0.654 113.904 114.554 0.005 0.000 2.754 22 T HA 0.124 4.474 4.350 0.000 0.000 0.286 22 T C 1.754 176.464 174.700 0.017 0.000 0.997 22 T CA -0.782 61.329 62.100 0.020 0.000 0.982 22 T CB 0.756 69.635 68.868 0.019 0.000 1.027 22 T HN 0.122 nan 8.240 nan 0.000 0.529 23 I N 0.222 120.809 120.570 0.030 0.000 2.394 23 I HA -0.051 4.119 4.170 0.000 0.000 0.251 23 I C 2.573 178.693 176.117 0.005 0.000 1.136 23 I CA 1.302 62.609 61.300 0.012 0.000 1.425 23 I CB -1.442 36.568 38.000 0.016 0.000 1.079 23 I HN 0.887 nan 8.210 nan 0.000 0.425 24 E N 1.051 121.258 120.200 0.011 0.000 2.110 24 E HA -0.216 4.134 4.350 0.000 0.000 0.193 24 E C 1.886 178.487 176.600 0.002 0.000 0.988 24 E CA 0.901 57.305 56.400 0.007 0.000 0.804 24 E CB 0.143 29.849 29.700 0.009 0.000 0.745 24 E HN 0.441 nan 8.360 nan 0.000 0.458 25 N N 0.217 118.917 118.700 0.000 0.000 2.084 25 N HA -0.147 4.593 4.740 0.000 0.000 0.190 25 N C 1.956 177.460 175.510 -0.009 0.000 1.030 25 N CA 1.133 54.180 53.050 -0.005 0.000 0.849 25 N CB -0.243 38.240 38.487 -0.007 0.000 1.012 25 N HN 0.065 nan 8.380 nan 0.000 0.423 26 V N 1.830 121.737 119.914 -0.012 0.000 2.295 26 V HA -0.209 3.911 4.120 0.000 0.000 0.246 26 V C 2.214 178.302 176.094 -0.011 0.000 1.049 26 V CA 1.532 63.822 62.300 -0.017 0.000 1.024 26 V CB -0.370 31.438 31.823 -0.024 0.000 0.648 26 V HN 0.295 nan 8.190 nan 0.000 0.447 27 K N 0.171 120.567 120.400 -0.006 0.000 2.103 27 K HA -0.160 4.160 4.320 0.000 0.000 0.207 27 K C 2.237 178.836 176.600 -0.002 0.000 1.048 27 K CA 1.493 57.779 56.287 -0.002 0.000 0.930 27 K CB -0.404 32.096 32.500 0.001 0.000 0.716 27 K HN 0.497 nan 8.250 nan 0.000 0.444 28 A N 1.527 124.345 122.820 -0.003 0.000 1.969 28 A HA -0.164 4.156 4.320 0.000 0.000 0.218 28 A C 1.788 179.369 177.584 -0.005 0.000 1.169 28 A CA 1.379 53.414 52.037 -0.003 0.000 0.635 28 A CB -0.183 18.815 19.000 -0.003 0.000 0.810 28 A HN 0.179 nan 8.150 nan 0.000 0.445 29 K N -0.564 119.831 120.400 -0.008 0.000 2.217 29 K HA 0.096 4.416 4.320 0.000 0.000 0.202 29 K C 1.536 178.132 176.600 -0.007 0.000 1.051 29 K CA 1.046 57.327 56.287 -0.010 0.000 0.952 29 K CB -0.203 32.287 32.500 -0.017 0.000 0.736 29 K HN 0.529 nan 8.250 nan 0.000 0.453 30 I N 0.840 121.407 120.570 -0.004 0.000 2.500 30 I HA -0.221 3.949 4.170 0.000 0.000 0.252 30 I C 2.620 178.738 176.117 0.002 0.000 1.142 30 I CA 0.950 62.250 61.300 -0.000 0.000 1.451 30 I CB -0.072 37.929 38.000 0.002 0.000 1.093 30 I HN 0.214 nan 8.210 nan 0.000 0.430 31 Q N 0.820 120.621 119.800 0.001 0.000 2.167 31 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 31 Q C 0.878 176.878 176.000 0.001 0.000 0.970 31 Q CA 1.404 57.208 55.803 0.001 0.000 0.855 31 Q CB 0.154 28.893 28.738 0.001 0.000 0.911 31 Q HN 0.417 nan 8.270 nan 0.000 0.438 32 D N -0.320 120.079 120.400 -0.001 0.000 2.336 32 D HA -0.019 4.621 4.640 0.000 0.000 0.229 32 D C 0.985 177.284 176.300 -0.000 0.000 1.061 32 D CA 0.510 54.509 54.000 -0.001 0.000 0.875 32 D CB 0.381 41.179 40.800 -0.003 0.000 0.904 32 D HN 0.088 nan 8.370 nan 0.000 0.525 33 K N -0.386 120.015 120.400 0.001 0.000 2.443 33 K HA 0.140 4.460 4.320 0.000 0.000 0.200 33 K C 0.997 177.600 176.600 0.005 0.000 1.278 33 K CA 0.408 56.697 56.287 0.004 0.000 0.925 33 K CB 1.148 33.651 32.500 0.005 0.000 1.225 33 K HN -0.041 nan 8.250 nan 0.000 0.514 34 E N -0.562 119.641 120.200 0.005 0.000 2.541 34 E HA 0.142 4.492 4.350 0.000 0.000 0.219 34 E C 0.646 177.249 176.600 0.005 0.000 0.922 34 E CA 0.546 56.949 56.400 0.005 0.000 1.095 34 E CB 1.373 31.077 29.700 0.007 0.000 1.112 34 E HN 0.399 nan 8.360 nan 0.000 0.516 35 G N 2.273 111.075 108.800 0.004 0.000 2.148 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 35 G C 0.338 175.240 174.900 0.004 0.000 0.981 35 G CA 0.313 45.415 45.100 0.003 0.000 0.670 35 G HN 0.249 nan 8.290 nan 0.000 0.528 36 I N 3.067 123.640 120.570 0.004 0.000 2.396 36 I HA 0.237 4.407 4.170 0.000 0.000 0.289 36 I C -1.382 174.738 176.117 0.004 0.000 1.056 36 I CA -2.099 59.204 61.300 0.005 0.000 1.365 36 I CB 0.807 38.810 38.000 0.006 0.000 1.407 36 I HN -0.076 nan 8.210 nan 0.000 0.509 37 P HA 0.049 nan 4.420 nan 0.000 0.266 37 P C -2.260 175.043 177.300 0.005 0.000 1.195 37 P CA -1.236 61.866 63.100 0.004 0.000 0.768 37 P CB 0.058 31.761 31.700 0.004 0.000 0.838 38 P HA -0.117 nan 4.420 nan 0.000 0.225 38 P C 0.481 177.785 177.300 0.006 0.000 1.148 38 P CA 1.319 64.422 63.100 0.005 0.000 0.779 38 P CB -0.076 31.627 31.700 0.004 0.000 0.780 39 D N -0.958 119.446 120.400 0.006 0.000 2.312 39 D HA -0.095 4.545 4.640 0.000 0.000 0.211 39 D C 1.566 177.870 176.300 0.007 0.000 0.964 39 D CA 0.922 54.925 54.000 0.006 0.000 0.877 39 D CB -0.413 40.391 40.800 0.006 0.000 0.924 39 D HN 0.308 nan 8.370 nan 0.000 0.515 40 Q N -0.297 119.507 119.800 0.007 0.000 2.247 40 Q HA 0.166 4.506 4.340 0.000 0.000 0.204 40 Q C -0.123 175.882 176.000 0.009 0.000 0.872 40 Q CA 0.040 55.848 55.803 0.007 0.000 0.951 40 Q CB 0.653 29.395 28.738 0.007 0.000 1.099 40 Q HN 0.349 nan 8.270 nan 0.000 0.501 41 Q N 0.717 120.522 119.800 0.009 0.000 2.282 41 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 41 Q C -0.580 175.426 176.000 0.011 0.000 0.964 41 Q CA -0.585 55.225 55.803 0.010 0.000 0.880 41 Q CB 1.591 30.334 28.738 0.009 0.000 1.286 41 Q HN -0.124 nan 8.270 nan 0.000 0.445 42 R N 2.337 122.845 120.500 0.014 0.000 2.476 42 R HA 0.478 4.818 4.340 0.000 0.000 0.305 42 R C -1.175 175.137 176.300 0.020 0.000 0.965 42 R CA -0.542 55.566 56.100 0.013 0.000 0.867 42 R CB 1.155 31.463 30.300 0.014 0.000 1.176 42 R HN 0.598 nan 8.270 nan 0.000 0.447 43 L N 4.545 125.774 121.223 0.010 0.000 2.272 43 L HA 0.508 4.849 4.340 0.000 0.000 0.289 43 L C -0.086 176.795 176.870 0.017 0.000 1.032 43 L CA -0.666 54.185 54.840 0.018 0.000 0.810 43 L CB 1.229 43.285 42.059 -0.005 0.000 1.205 43 L HN 0.291 nan 8.230 nan 0.000 0.422 44 I N 3.721 124.334 120.570 0.072 0.000 2.378 44 I HA 0.343 4.513 4.170 0.000 0.000 0.291 44 I C -0.797 175.422 176.117 0.170 0.000 0.992 44 I CA -0.345 61.000 61.300 0.075 0.000 1.154 44 I CB 1.658 39.690 38.000 0.052 0.000 1.315 44 I HN 0.397 nan 8.210 nan 0.000 0.448 45 F N 5.616 125.534 119.950 -0.053 0.000 2.553 45 F HA 0.647 5.174 4.527 0.000 0.000 0.335 45 F C 0.563 176.354 175.800 -0.015 0.000 1.148 45 F CA -0.529 57.459 58.000 -0.020 0.000 0.963 45 F CB 1.403 40.368 39.000 -0.059 0.000 1.217 45 F HN 0.704 nan 8.300 nan 0.000 0.441 46 A N 4.105 126.626 122.820 -0.497 0.000 2.648 46 A HA 0.185 4.505 4.320 0.000 0.000 0.297 46 A C 1.528 179.015 177.584 -0.161 0.000 1.467 46 A CA 1.252 53.062 52.037 -0.378 0.000 0.731 46 A CB -2.091 16.649 19.000 -0.433 0.000 1.085 46 A HN 2.651 nan 8.150 nan 0.000 0.437 47 G N -1.562 107.155 108.800 -0.139 0.000 2.189 47 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 47 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 47 G C 0.146 175.017 174.900 -0.047 0.000 0.975 47 G CA 1.359 46.403 45.100 -0.093 0.000 0.644 47 G HN 1.279 nan 8.290 nan 0.000 0.537 48 K N -0.040 120.344 120.400 -0.026 0.000 2.395 48 K HA 0.474 4.794 4.320 0.000 0.000 0.247 48 K C 0.162 176.755 176.600 -0.011 0.000 0.973 48 K CA -0.755 55.533 56.287 0.002 0.000 0.828 48 K CB 1.321 33.847 32.500 0.042 0.000 1.272 48 K HN 0.348 nan 8.250 nan 0.000 0.439 49 Q N 1.281 121.077 119.800 -0.007 0.000 2.327 49 Q HA 0.295 4.635 4.340 0.000 0.000 0.254 49 Q C -0.351 175.598 176.000 -0.085 0.000 0.952 49 Q CA -0.220 55.567 55.803 -0.027 0.000 0.884 49 Q CB 0.681 29.418 28.738 -0.002 0.000 1.224 49 Q HN 0.300 nan 8.270 nan 0.000 0.422 50 L N 2.545 123.675 121.223 -0.155 0.000 2.255 50 L HA 0.303 4.643 4.340 0.000 0.000 0.289 50 L C 0.028 176.855 176.870 -0.071 0.000 1.046 50 L CA -0.641 54.019 54.840 -0.301 0.000 0.816 50 L CB 0.788 42.592 42.059 -0.425 0.000 1.197 50 L HN 0.542 nan 8.230 nan 0.000 0.427 51 E N 2.737 122.971 120.200 0.058 0.000 2.338 51 E HA 0.081 4.431 4.350 0.000 0.000 0.272 51 E C -0.602 176.048 176.600 0.084 0.000 1.029 51 E CA -0.353 56.097 56.400 0.083 0.000 0.872 51 E CB 0.685 30.452 29.700 0.113 0.000 1.015 51 E HN 0.329 nan 8.360 nan 0.000 0.417 52 D N 3.013 123.443 120.400 0.051 0.000 2.443 52 D HA 0.243 4.883 4.640 0.000 0.000 0.239 52 D C 0.987 177.316 176.300 0.049 0.000 1.136 52 D CA 1.478 55.503 54.000 0.042 0.000 0.879 52 D CB 1.144 41.959 40.800 0.026 0.000 1.195 52 D HN 0.716 nan 8.370 nan 0.000 0.443 53 G N 2.533 111.359 108.800 0.044 0.000 2.397 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.211 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.211 53 G C 0.569 175.495 174.900 0.043 0.000 1.077 53 G CA -0.378 44.744 45.100 0.036 0.000 0.649 53 G HN 0.517 nan 8.290 nan 0.000 0.511 54 R N 2.376 122.922 120.500 0.076 0.000 2.543 54 R HA 0.472 4.812 4.340 0.000 0.000 0.277 54 R C 1.174 177.532 176.300 0.097 0.000 1.074 54 R CA 0.593 56.742 56.100 0.081 0.000 1.076 54 R CB 0.501 30.882 30.300 0.134 0.000 0.993 54 R HN 0.532 nan 8.270 nan 0.000 0.459 55 T N -0.348 114.235 114.554 0.047 0.000 2.766 55 T HA 0.098 4.448 4.350 0.000 0.000 0.295 55 T C 1.669 176.420 174.700 0.084 0.000 1.024 55 T CA -0.659 61.465 62.100 0.040 0.000 1.018 55 T CB 0.618 69.487 68.868 0.003 0.000 1.002 55 T HN 0.495 nan 8.240 nan 0.000 0.532 56 L N 0.835 122.086 121.223 0.046 0.000 2.141 56 L HA -0.057 4.283 4.340 0.000 0.000 0.209 56 L C 3.122 180.004 176.870 0.020 0.000 1.094 56 L CA 1.303 56.162 54.840 0.032 0.000 0.763 56 L CB -0.601 41.436 42.059 -0.036 0.000 0.908 56 L HN 0.904 nan 8.230 nan 0.000 0.437 57 S N -0.479 115.217 115.700 -0.006 0.000 2.383 57 S HA -0.203 4.267 4.470 0.000 0.000 0.227 57 S C 1.642 176.216 174.600 -0.043 0.000 1.026 57 S CA 1.309 59.494 58.200 -0.025 0.000 0.981 57 S CB -0.222 62.961 63.200 -0.029 0.000 0.818 57 S HN 0.416 nan 8.310 nan 0.000 0.472 58 D N -0.152 120.200 120.400 -0.079 0.000 2.221 58 D HA -0.093 4.547 4.640 0.000 0.000 0.204 58 D C 0.743 176.851 176.300 -0.321 0.000 0.982 58 D CA 1.142 55.012 54.000 -0.218 0.000 0.857 58 D CB -0.152 40.457 40.800 -0.318 0.000 0.934 58 D HN 0.611 nan 8.370 nan 0.000 0.475 59 Y N 0.205 120.483 120.300 -0.037 0.000 2.458 59 Y HA 0.145 4.695 4.550 0.000 0.000 0.256 59 Y C 0.375 176.243 175.900 -0.054 0.000 1.159 59 Y CA -0.408 57.677 58.100 -0.025 0.000 1.261 59 Y CB 0.012 38.445 38.460 -0.044 0.000 1.119 59 Y HN -0.163 nan 8.280 nan 0.000 0.524 60 N N 0.848 119.568 118.700 0.034 0.000 2.725 60 N HA -0.212 4.528 4.740 0.000 0.000 0.251 60 N C -0.865 174.610 175.510 -0.059 0.000 1.031 60 N CA 0.541 53.593 53.050 0.004 0.000 0.720 60 N CB -1.321 37.193 38.487 0.046 0.000 0.930 60 N HN 0.267 nan 8.380 nan 0.000 0.543 61 I N 1.261 121.722 120.570 -0.182 0.000 2.452 61 I HA -0.008 4.162 4.170 0.000 0.000 0.287 61 I C 1.320 177.358 176.117 -0.131 0.000 1.079 61 I CA 0.462 61.572 61.300 -0.317 0.000 1.387 61 I CB 0.658 38.383 38.000 -0.458 0.000 1.404 61 I HN 0.061 nan 8.210 nan 0.000 0.522 62 Q N 5.756 125.520 119.800 -0.058 0.000 2.173 62 Q HA 0.311 4.651 4.340 0.000 0.000 0.186 62 Q C -0.125 175.863 176.000 -0.020 0.000 1.018 62 Q CA -0.821 54.975 55.803 -0.012 0.000 1.064 62 Q CB 0.798 29.559 28.738 0.037 0.000 1.130 62 Q HN 0.503 nan 8.270 nan 0.000 0.553 63 K N 0.462 120.858 120.400 -0.007 0.000 2.401 63 K HA 0.093 4.413 4.320 0.000 0.000 0.278 63 K C -0.520 176.094 176.600 0.023 0.000 1.018 63 K CA 0.016 56.292 56.287 -0.018 0.000 0.981 63 K CB 0.310 32.804 32.500 -0.011 0.000 0.933 63 K HN 0.454 nan 8.250 nan 0.000 0.477 64 E N -0.587 119.606 120.200 -0.012 0.000 2.513 64 E HA -0.216 4.134 4.350 0.000 0.000 0.257 64 E C -0.945 175.819 176.600 0.274 0.000 1.098 64 E CA 1.186 57.671 56.400 0.142 0.000 0.752 64 E CB -1.860 27.997 29.700 0.261 0.000 1.324 64 E HN 0.755 nan 8.360 nan 0.000 0.403 65 S N -1.397 114.411 115.700 0.181 0.000 2.525 65 S HA 0.646 5.116 4.470 0.000 0.000 0.290 65 S C 0.252 175.035 174.600 0.305 0.000 1.152 65 S CA -0.796 57.562 58.200 0.264 0.000 1.072 65 S CB 1.997 65.354 63.200 0.261 0.000 1.027 65 S HN 0.062 nan 8.310 nan 0.000 0.500 66 T N 3.963 118.719 114.554 0.337 0.000 2.856 66 T HA 0.448 4.798 4.350 0.000 0.000 0.292 66 T C -0.016 174.857 174.700 0.289 0.000 0.980 66 T CA -0.513 61.744 62.100 0.262 0.000 1.091 66 T CB 0.215 69.152 68.868 0.115 0.000 0.936 66 T HN 0.541 nan 8.240 nan 0.000 0.503 67 L N 2.750 124.084 121.223 0.186 0.000 2.344 67 L HA 0.482 4.822 4.340 0.000 0.000 0.272 67 L C 0.419 177.313 176.870 0.039 0.000 1.035 67 L CA -1.085 53.870 54.840 0.193 0.000 0.807 67 L CB 1.049 43.181 42.059 0.121 0.000 1.237 67 L HN 0.562 nan 8.230 nan 0.000 0.442 68 H N 2.292 121.411 119.070 0.081 0.000 2.459 68 H HA 0.331 4.887 4.556 0.000 0.000 0.332 68 H C -1.031 174.315 175.328 0.031 0.000 1.094 68 H CA -0.728 55.346 56.048 0.043 0.000 1.224 68 H CB 2.633 32.407 29.762 0.020 0.000 1.449 68 H HN 0.201 nan 8.280 nan 0.000 0.484 69 L N 4.872 126.154 121.223 0.099 0.000 2.265 69 L HA 0.272 4.612 4.340 0.000 0.000 0.289 69 L C -0.978 175.931 176.870 0.065 0.000 1.033 69 L CA -0.477 54.402 54.840 0.065 0.000 0.814 69 L CB 0.874 42.953 42.059 0.034 0.000 1.203 69 L HN 0.280 nan 8.230 nan 0.000 0.423 70 V N 6.527 126.472 119.914 0.052 0.000 2.459 70 V HA 0.457 4.577 4.120 0.000 0.000 0.295 70 V C -0.058 176.051 176.094 0.025 0.000 1.029 70 V CA -0.613 61.710 62.300 0.038 0.000 0.874 70 V CB 1.696 33.537 31.823 0.030 0.000 0.985 70 V HN 0.574 nan 8.190 nan 0.000 0.438 71 L N 5.634 126.869 121.223 0.021 0.000 2.296 71 L HA 0.610 4.950 4.340 0.000 0.000 0.286 71 L C 0.132 177.009 176.870 0.012 0.000 1.023 71 L CA -0.718 54.131 54.840 0.015 0.000 0.812 71 L CB 1.371 43.438 42.059 0.014 0.000 1.223 71 L HN 0.456 nan 8.230 nan 0.000 0.421 72 R N 5.216 125.722 120.500 0.010 0.000 2.230 72 R HA 0.563 4.903 4.340 0.000 0.000 0.337 72 R C -0.924 175.381 176.300 0.007 0.000 1.063 72 R CA -0.289 55.816 56.100 0.008 0.000 0.935 72 R CB 0.612 30.916 30.300 0.008 0.000 1.121 72 R HN 0.543 nan 8.270 nan 0.000 0.486 73 L N 2.889 124.116 121.223 0.007 0.000 2.354 73 L HA 0.575 4.915 4.340 0.000 0.000 0.264 73 L C 0.169 177.042 176.870 0.005 0.000 1.008 73 L CA -1.141 53.703 54.840 0.006 0.000 0.819 73 L CB 2.194 44.257 42.059 0.006 0.000 1.339 73 L HN 0.297 nan 8.230 nan 0.000 0.420 74 R N 0.531 121.034 120.500 0.004 0.000 2.297 74 R HA 0.653 4.993 4.340 0.000 0.000 0.308 74 R C 0.043 176.345 176.300 0.003 0.000 1.029 74 R CA -0.310 55.792 56.100 0.004 0.000 0.929 74 R CB 1.388 31.690 30.300 0.004 0.000 1.046 74 R HN 0.786 nan 8.270 nan 0.000 0.461 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