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 3prp_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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 2.893 122.596 119.800 -0.162 0.000 2.256 2 Q HA 0.798 5.138 4.340 0.000 0.000 0.254 2 Q C -1.090 174.650 176.000 -0.434 0.000 0.916 2 Q CA -0.679 54.963 55.803 -0.267 0.000 0.932 2 Q CB 1.352 29.935 28.738 -0.258 0.000 1.207 2 Q HN 0.669 nan 8.270 nan 0.000 0.426 3 I N -1.008 119.278 120.570 -0.473 0.000 3.264 3 I HA 0.668 4.838 4.170 0.000 0.000 0.309 3 I C -1.259 174.434 176.117 -0.706 0.000 1.099 3 I CA -1.228 59.725 61.300 -0.578 0.000 0.989 3 I CB 1.579 39.417 38.000 -0.269 0.000 1.250 3 I HN 0.382 nan 8.210 nan 0.000 0.478 4 F N 1.347 121.287 119.950 -0.016 0.000 2.546 4 F HA 0.752 5.279 4.527 0.000 0.000 0.320 4 F C -0.363 175.419 175.800 -0.029 0.000 1.076 4 F CA -1.008 56.980 58.000 -0.020 0.000 0.928 4 F CB 2.119 41.109 39.000 -0.016 0.000 1.189 4 F HN 0.100 nan 8.300 nan 0.000 0.465 5 V N 2.140 122.143 119.914 0.148 0.000 2.525 5 V HA 0.337 4.457 4.120 0.000 0.000 0.299 5 V C -0.559 175.538 176.094 0.005 0.000 1.034 5 V CA -1.235 61.095 62.300 0.051 0.000 0.863 5 V CB 1.830 33.669 31.823 0.026 0.000 0.999 5 V HN 0.673 nan 8.190 nan 0.000 0.423 6 K N 3.582 123.928 120.400 -0.090 0.000 2.267 6 K HA 0.478 4.798 4.320 0.000 0.000 0.282 6 K C 0.520 177.076 176.600 -0.073 0.000 1.078 6 K CA -0.264 55.941 56.287 -0.136 0.000 0.903 6 K CB 0.987 33.291 32.500 -0.326 0.000 1.111 6 K HN 0.919 nan 8.250 nan 0.000 0.475 7 T N 0.989 115.527 114.554 -0.026 0.000 2.770 7 T HA 0.051 4.401 4.350 0.000 0.000 0.281 7 T C 1.234 175.943 174.700 0.015 0.000 0.981 7 T CA -0.789 61.313 62.100 0.002 0.000 0.955 7 T CB 0.625 69.496 68.868 0.006 0.000 1.060 7 T HN 0.512 nan 8.240 nan 0.000 0.531 8 L N 1.196 122.434 121.223 0.024 0.000 2.131 8 L HA 0.016 4.356 4.340 0.000 0.000 0.210 8 L C 2.718 179.602 176.870 0.022 0.000 1.092 8 L CA 2.560 57.418 54.840 0.030 0.000 0.759 8 L CB -1.181 40.894 42.059 0.026 0.000 0.903 8 L HN 1.060 nan 8.230 nan 0.000 0.435 9 T N -3.869 110.694 114.554 0.014 0.000 3.160 9 T HA 0.242 4.592 4.350 0.000 0.000 0.257 9 T C 1.436 176.140 174.700 0.006 0.000 1.147 9 T CA 0.443 62.549 62.100 0.009 0.000 1.064 9 T CB -0.356 68.516 68.868 0.006 0.000 0.949 9 T HN 0.612 nan 8.240 nan 0.000 0.526 10 G N 1.217 110.020 108.800 0.005 0.000 2.157 10 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 10 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 10 G C -0.066 174.824 174.900 -0.016 0.000 0.979 10 G CA 0.145 45.243 45.100 -0.004 0.000 0.650 10 G HN 0.838 nan 8.290 nan 0.000 0.529 11 K N 1.229 121.621 120.400 -0.012 0.000 2.339 11 K HA 0.461 4.782 4.320 0.000 0.000 0.286 11 K C -0.368 176.221 176.600 -0.018 0.000 1.050 11 K CA 0.056 56.335 56.287 -0.012 0.000 0.956 11 K CB 0.301 32.799 32.500 -0.003 0.000 0.990 11 K HN 0.040 nan 8.250 nan 0.000 0.475 12 T N 6.249 120.789 114.554 -0.023 0.000 2.743 12 T HA 0.292 4.642 4.350 0.000 0.000 0.292 12 T C 0.140 174.859 174.700 0.031 0.000 0.972 12 T CA -0.628 61.462 62.100 -0.017 0.000 0.967 12 T CB -0.039 68.787 68.868 -0.069 0.000 0.926 12 T HN 0.589 nan 8.240 nan 0.000 0.459 13 I N 0.964 121.574 120.570 0.067 0.000 2.676 13 I HA 0.748 4.919 4.170 0.000 0.000 0.309 13 I C 0.450 176.669 176.117 0.170 0.000 0.990 13 I CA -0.955 60.398 61.300 0.088 0.000 1.168 13 I CB 1.717 39.745 38.000 0.047 0.000 1.343 13 I HN 0.481 nan 8.210 nan 0.000 0.482 14 T N 3.219 117.861 114.554 0.146 0.000 2.909 14 T HA 0.663 5.013 4.350 0.000 0.000 0.286 14 T C -0.421 174.276 174.700 -0.004 0.000 1.002 14 T CA -0.730 61.428 62.100 0.097 0.000 1.074 14 T CB 1.553 70.478 68.868 0.095 0.000 0.984 14 T HN 0.588 nan 8.240 nan 0.000 0.495 15 L N 0.970 122.144 121.223 -0.082 0.000 2.422 15 L HA 0.527 4.867 4.340 0.000 0.000 0.264 15 L C -0.737 176.072 176.870 -0.101 0.000 0.984 15 L CA -1.046 53.752 54.840 -0.071 0.000 0.819 15 L CB 2.616 44.637 42.059 -0.064 0.000 1.330 15 L HN 0.707 nan 8.230 nan 0.000 0.410 16 E N 2.164 122.321 120.200 -0.070 0.000 2.146 16 E HA 0.505 4.855 4.350 0.000 0.000 0.282 16 E C -1.069 175.493 176.600 -0.064 0.000 0.989 16 E CA -0.308 56.049 56.400 -0.071 0.000 0.799 16 E CB 1.291 30.962 29.700 -0.049 0.000 1.088 16 E HN 0.338 nan 8.360 nan 0.000 0.397 17 V N 0.440 120.309 119.914 -0.075 0.000 3.130 17 V HA 0.660 4.780 4.120 0.000 0.000 0.310 17 V C -0.525 175.535 176.094 -0.057 0.000 1.158 17 V CA -0.992 61.269 62.300 -0.064 0.000 1.029 17 V CB 2.050 33.828 31.823 -0.075 0.000 1.057 17 V HN 0.596 nan 8.190 nan 0.000 0.436 18 E N 1.957 122.129 120.200 -0.046 0.000 2.202 18 E HA 0.453 4.803 4.350 0.000 0.000 0.272 18 E C -2.179 174.397 176.600 -0.041 0.000 0.951 18 E CA -1.972 54.404 56.400 -0.040 0.000 0.813 18 E CB 2.280 31.962 29.700 -0.030 0.000 1.151 18 E HN 0.533 nan 8.360 nan 0.000 0.398 19 P HA -0.217 nan 4.420 nan 0.000 0.217 19 P C 1.220 178.502 177.300 -0.030 0.000 1.148 19 P CA 1.315 64.392 63.100 -0.038 0.000 0.828 19 P CB 0.126 31.806 31.700 -0.033 0.000 0.783 20 S N -2.433 113.252 115.700 -0.026 0.000 2.561 20 S HA -0.036 4.435 4.470 0.000 0.000 0.225 20 S C 0.704 175.294 174.600 -0.017 0.000 0.977 20 S CA 0.056 58.243 58.200 -0.021 0.000 0.926 20 S CB -1.009 62.179 63.200 -0.019 0.000 0.769 20 S HN 0.013 nan 8.310 nan 0.000 0.533 21 D N 3.736 124.125 120.400 -0.019 0.000 2.458 21 D HA 0.169 4.810 4.640 0.000 0.000 0.243 21 D C 0.736 177.036 176.300 -0.002 0.000 1.146 21 D CA 0.610 54.602 54.000 -0.013 0.000 0.877 21 D CB 1.249 42.037 40.800 -0.021 0.000 1.176 21 D HN 0.544 nan 8.370 nan 0.000 0.461 22 T N -0.384 114.172 114.554 0.004 0.000 2.828 22 T HA 0.119 4.469 4.350 0.000 0.000 0.290 22 T C 1.803 176.519 174.700 0.027 0.000 1.019 22 T CA -0.879 61.233 62.100 0.020 0.000 1.031 22 T CB 0.754 69.632 68.868 0.017 0.000 1.001 22 T HN 0.120 nan 8.240 nan 0.000 0.531 23 I N 0.508 121.110 120.570 0.053 0.000 2.286 23 I HA -0.103 4.067 4.170 0.000 0.000 0.248 23 I C 2.554 178.684 176.117 0.023 0.000 1.115 23 I CA 1.405 62.730 61.300 0.042 0.000 1.392 23 I CB -1.520 36.522 38.000 0.069 0.000 1.065 23 I HN 0.922 nan 8.210 nan 0.000 0.418 24 E N 1.329 121.543 120.200 0.024 0.000 2.085 24 E HA -0.252 4.098 4.350 0.000 0.000 0.194 24 E C 1.910 178.514 176.600 0.007 0.000 0.994 24 E CA 1.716 58.126 56.400 0.015 0.000 0.801 24 E CB -0.040 29.669 29.700 0.015 0.000 0.743 24 E HN 0.596 nan 8.360 nan 0.000 0.453 25 N N -0.506 118.197 118.700 0.005 0.000 2.120 25 N HA -0.156 4.584 4.740 0.000 0.000 0.188 25 N C 1.876 177.382 175.510 -0.006 0.000 1.024 25 N CA 1.224 54.273 53.050 -0.002 0.000 0.852 25 N CB 0.100 38.584 38.487 -0.005 0.000 1.003 25 N HN 0.000 nan 8.380 nan 0.000 0.424 26 V N 1.628 121.538 119.914 -0.007 0.000 2.358 26 V HA -0.217 3.903 4.120 0.000 0.000 0.246 26 V C 2.042 178.130 176.094 -0.009 0.000 1.047 26 V CA 1.577 63.869 62.300 -0.014 0.000 1.035 26 V CB -0.408 31.403 31.823 -0.020 0.000 0.658 26 V HN 0.273 nan 8.190 nan 0.000 0.452 27 K N 0.435 120.834 120.400 -0.003 0.000 2.063 27 K HA -0.162 4.158 4.320 0.000 0.000 0.208 27 K C 2.337 178.937 176.600 -0.000 0.000 1.048 27 K CA 1.535 57.822 56.287 0.000 0.000 0.928 27 K CB -0.477 32.026 32.500 0.005 0.000 0.713 27 K HN 0.472 nan 8.250 nan 0.000 0.442 28 A N 1.993 124.813 122.820 -0.001 0.000 1.908 28 A HA -0.228 4.092 4.320 0.000 0.000 0.218 28 A C 1.895 179.477 177.584 -0.004 0.000 1.181 28 A CA 1.668 53.704 52.037 -0.002 0.000 0.627 28 A CB -0.329 18.670 19.000 -0.002 0.000 0.818 28 A HN 0.229 nan 8.150 nan 0.000 0.445 29 K N -0.537 119.859 120.400 -0.007 0.000 2.057 29 K HA -0.022 4.298 4.320 0.000 0.000 0.206 29 K C 1.784 178.379 176.600 -0.007 0.000 1.050 29 K CA 1.454 57.735 56.287 -0.010 0.000 0.935 29 K CB -0.343 32.147 32.500 -0.017 0.000 0.715 29 K HN 0.539 nan 8.250 nan 0.000 0.439 30 I N 1.262 121.829 120.570 -0.006 0.000 2.252 30 I HA -0.297 3.873 4.170 0.000 0.000 0.245 30 I C 2.848 178.965 176.117 0.001 0.000 1.102 30 I CA 1.185 62.484 61.300 -0.002 0.000 1.385 30 I CB -0.260 37.740 38.000 0.001 0.000 1.064 30 I HN 0.288 nan 8.210 nan 0.000 0.414 31 Q N 0.925 120.725 119.800 0.001 0.000 2.061 31 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 31 Q C 1.809 177.810 176.000 0.001 0.000 0.984 31 Q CA 2.015 57.819 55.803 0.001 0.000 0.846 31 Q CB -0.024 28.715 28.738 0.002 0.000 0.902 31 Q HN 0.451 nan 8.270 nan 0.000 0.421 32 D N 0.007 120.406 120.400 -0.001 0.000 2.117 32 D HA -0.163 4.477 4.640 0.000 0.000 0.197 32 D C 1.758 178.057 176.300 -0.001 0.000 0.987 32 D CA 1.277 55.276 54.000 -0.001 0.000 0.829 32 D CB 0.018 40.816 40.800 -0.003 0.000 0.961 32 D HN 0.254 nan 8.370 nan 0.000 0.460 33 K N 0.242 120.641 120.400 -0.001 0.000 2.098 33 K HA -0.047 4.273 4.320 0.000 0.000 0.203 33 K C 1.541 178.143 176.600 0.003 0.000 1.051 33 K CA 0.862 57.150 56.287 0.001 0.000 0.957 33 K CB 0.451 32.952 32.500 0.001 0.000 0.738 33 K HN -0.138 nan 8.250 nan 0.000 0.447 34 E N -1.221 118.982 120.200 0.004 0.000 2.490 34 E HA 0.111 4.462 4.350 0.000 0.000 0.209 34 E C 0.757 177.359 176.600 0.004 0.000 0.971 34 E CA 0.719 57.122 56.400 0.005 0.000 0.988 34 E CB 1.452 31.156 29.700 0.007 0.000 1.029 34 E HN 0.535 nan 8.360 nan 0.000 0.496 35 G N 2.029 110.831 108.800 0.004 0.000 2.157 35 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 35 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 35 G C 0.353 175.256 174.900 0.004 0.000 0.979 35 G CA 0.170 45.272 45.100 0.003 0.000 0.650 35 G HN 0.235 nan 8.290 nan 0.000 0.529 36 I N 2.322 122.895 120.570 0.005 0.000 2.452 36 I HA 0.240 4.410 4.170 0.000 0.000 0.287 36 I C -1.797 174.323 176.117 0.005 0.000 1.079 36 I CA -1.977 59.327 61.300 0.006 0.000 1.387 36 I CB 0.941 38.945 38.000 0.007 0.000 1.404 36 I HN -0.120 nan 8.210 nan 0.000 0.522 37 P HA 0.040 nan 4.420 nan 0.000 0.268 37 P C -1.865 175.438 177.300 0.006 0.000 1.204 37 P CA -1.083 62.020 63.100 0.005 0.000 0.768 37 P CB 0.140 31.843 31.700 0.005 0.000 0.842 38 P HA -0.207 nan 4.420 nan 0.000 0.218 38 P C 0.693 177.998 177.300 0.008 0.000 1.148 38 P CA 1.510 64.614 63.100 0.006 0.000 0.822 38 P CB 0.102 31.806 31.700 0.006 0.000 0.784 39 D N -0.528 119.876 120.400 0.007 0.000 2.310 39 D HA -0.117 4.523 4.640 0.000 0.000 0.212 39 D C 1.844 178.149 176.300 0.009 0.000 0.965 39 D CA 0.951 54.956 54.000 0.008 0.000 0.879 39 D CB -0.328 40.477 40.800 0.007 0.000 0.921 39 D HN 0.149 nan 8.370 nan 0.000 0.510 40 Q N -0.161 119.644 119.800 0.008 0.000 2.424 40 Q HA 0.127 4.468 4.340 0.000 0.000 0.204 40 Q C 0.111 176.117 176.000 0.011 0.000 0.933 40 Q CA 0.313 56.122 55.803 0.009 0.000 0.929 40 Q CB 0.273 29.016 28.738 0.009 0.000 1.037 40 Q HN 0.360 nan 8.270 nan 0.000 0.511 41 Q N 0.778 120.585 119.800 0.011 0.000 2.274 41 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 41 Q C -0.632 175.376 176.000 0.013 0.000 0.927 41 Q CA -0.094 55.717 55.803 0.013 0.000 0.939 41 Q CB 1.171 29.916 28.738 0.011 0.000 1.201 41 Q HN 0.017 nan 8.270 nan 0.000 0.426 42 R N 2.710 123.219 120.500 0.016 0.000 2.337 42 R HA 0.432 4.772 4.340 0.000 0.000 0.319 42 R C -0.887 175.425 176.300 0.020 0.000 0.954 42 R CA -0.447 55.662 56.100 0.015 0.000 0.840 42 R CB 1.083 31.392 30.300 0.015 0.000 1.164 42 R HN 0.426 nan 8.270 nan 0.000 0.472 43 L N 4.729 125.957 121.223 0.009 0.000 2.307 43 L HA 0.568 4.908 4.340 0.000 0.000 0.282 43 L C -0.263 176.610 176.870 0.004 0.000 1.051 43 L CA -0.595 54.252 54.840 0.013 0.000 0.804 43 L CB 1.211 43.264 42.059 -0.009 0.000 1.197 43 L HN 0.485 nan 8.230 nan 0.000 0.431 44 I N 2.933 123.537 120.570 0.056 0.000 2.533 44 I HA 0.425 4.595 4.170 0.000 0.000 0.290 44 I C -1.180 175.039 176.117 0.169 0.000 1.056 44 I CA -0.400 60.935 61.300 0.059 0.000 1.057 44 I CB 2.332 40.354 38.000 0.037 0.000 1.240 44 I HN 0.378 nan 8.210 nan 0.000 0.423 45 F N 5.265 125.167 119.950 -0.080 0.000 2.574 45 F HA 0.629 5.156 4.527 0.000 0.000 0.313 45 F C 0.528 176.303 175.800 -0.042 0.000 1.130 45 F CA -0.325 57.649 58.000 -0.043 0.000 0.936 45 F CB 1.889 40.837 39.000 -0.086 0.000 1.219 45 F HN 0.649 nan 8.300 nan 0.000 0.445 46 A N 3.624 126.062 122.820 -0.637 0.000 2.822 46 A HA 0.089 4.409 4.320 0.000 0.000 0.287 46 A C 1.472 178.928 177.584 -0.213 0.000 1.479 46 A CA 1.440 53.186 52.037 -0.485 0.000 0.779 46 A CB -2.295 16.391 19.000 -0.523 0.000 1.022 46 A HN 2.708 nan 8.150 nan 0.000 0.532 47 G N -2.447 106.250 108.800 -0.171 0.000 2.148 47 G HA2 -0.233 3.728 3.960 0.000 0.000 0.254 47 G HA3 -0.233 3.728 3.960 0.000 0.000 0.254 47 G C -0.031 174.828 174.900 -0.068 0.000 0.981 47 G CA 1.076 46.107 45.100 -0.115 0.000 0.670 47 G HN 1.134 nan 8.290 nan 0.000 0.528 48 K N -0.028 120.341 120.400 -0.052 0.000 2.371 48 K HA 0.437 4.757 4.320 0.000 0.000 0.251 48 K C -0.084 176.494 176.600 -0.037 0.000 0.934 48 K CA -0.776 55.497 56.287 -0.023 0.000 0.798 48 K CB 1.838 34.347 32.500 0.015 0.000 1.204 48 K HN 0.354 nan 8.250 nan 0.000 0.427 49 Q N 3.011 122.795 119.800 -0.026 0.000 2.286 49 Q HA 0.253 4.593 4.340 0.000 0.000 0.257 49 Q C -0.553 175.406 176.000 -0.070 0.000 0.941 49 Q CA -0.342 55.440 55.803 -0.036 0.000 0.912 49 Q CB 0.580 29.312 28.738 -0.009 0.000 1.192 49 Q HN 0.450 nan 8.270 nan 0.000 0.410 50 L N 3.393 124.526 121.223 -0.149 0.000 2.371 50 L HA 0.271 4.611 4.340 0.000 0.000 0.272 50 L C 0.131 177.004 176.870 0.005 0.000 1.124 50 L CA -0.181 54.500 54.840 -0.265 0.000 0.816 50 L CB 0.756 42.553 42.059 -0.437 0.000 1.129 50 L HN 0.628 nan 8.230 nan 0.000 0.448 51 E N 1.000 121.318 120.200 0.197 0.000 2.266 51 E HA 0.054 4.404 4.350 0.000 0.000 0.277 51 E C -0.202 176.485 176.600 0.146 0.000 1.018 51 E CA -0.661 55.837 56.400 0.165 0.000 0.840 51 E CB 1.478 31.284 29.700 0.177 0.000 1.082 51 E HN 0.485 nan 8.360 nan 0.000 0.395 52 D N 2.248 122.698 120.400 0.083 0.000 2.158 52 D HA -0.132 4.509 4.640 0.000 0.000 0.197 52 D C 1.680 178.015 176.300 0.059 0.000 0.995 52 D CA 1.350 55.386 54.000 0.060 0.000 0.846 52 D CB -0.067 40.756 40.800 0.038 0.000 0.941 52 D HN 0.662 nan 8.370 nan 0.000 0.456 53 G N -0.869 107.964 108.800 0.055 0.000 3.042 53 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 53 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 53 G C 0.739 175.653 174.900 0.023 0.000 1.166 53 G CA -0.249 44.870 45.100 0.032 0.000 0.767 53 G HN 0.092 nan 8.290 nan 0.000 0.546 54 R N 0.035 120.565 120.500 0.051 0.000 2.596 54 R HA 0.534 4.874 4.340 0.000 0.000 0.267 54 R C 0.290 176.616 176.300 0.043 0.000 1.026 54 R CA -0.205 55.892 56.100 -0.005 0.000 1.087 54 R CB 0.954 31.181 30.300 -0.122 0.000 1.132 54 R HN 0.214 nan 8.270 nan 0.000 0.531 55 T N -1.951 112.593 114.554 -0.017 0.000 2.948 55 T HA 0.284 4.634 4.350 0.000 0.000 0.285 55 T C 1.514 176.256 174.700 0.069 0.000 1.019 55 T CA -0.912 61.199 62.100 0.019 0.000 1.013 55 T CB 0.812 69.668 68.868 -0.020 0.000 1.117 55 T HN 0.410 nan 8.240 nan 0.000 0.533 56 L N 0.738 121.989 121.223 0.048 0.000 2.042 56 L HA -0.106 4.235 4.340 0.000 0.000 0.210 56 L C 3.129 180.005 176.870 0.011 0.000 1.076 56 L CA 1.539 56.396 54.840 0.029 0.000 0.749 56 L CB -0.807 41.224 42.059 -0.047 0.000 0.893 56 L HN 0.871 nan 8.230 nan 0.000 0.432 57 S N -0.218 115.472 115.700 -0.017 0.000 2.370 57 S HA -0.230 4.240 4.470 0.000 0.000 0.226 57 S C 1.632 176.205 174.600 -0.045 0.000 1.033 57 S CA 1.672 59.855 58.200 -0.028 0.000 1.011 57 S CB -0.269 62.911 63.200 -0.032 0.000 0.852 57 S HN 0.418 nan 8.310 nan 0.000 0.457 58 D N -0.436 119.905 120.400 -0.099 0.000 2.228 58 D HA -0.100 4.541 4.640 0.000 0.000 0.203 58 D C 0.771 176.909 176.300 -0.270 0.000 0.988 58 D CA 1.132 54.996 54.000 -0.227 0.000 0.864 58 D CB -0.171 40.401 40.800 -0.379 0.000 0.928 58 D HN 0.562 nan 8.370 nan 0.000 0.469 59 Y N -0.436 119.856 120.300 -0.014 0.000 2.467 59 Y HA 0.123 4.674 4.550 0.000 0.000 0.250 59 Y C 0.674 176.594 175.900 0.033 0.000 1.155 59 Y CA -0.438 57.672 58.100 0.017 0.000 1.249 59 Y CB 0.104 38.558 38.460 -0.009 0.000 1.146 59 Y HN -0.193 nan 8.280 nan 0.000 0.524 60 N N 0.758 119.525 118.700 0.112 0.000 2.747 60 N HA -0.224 4.516 4.740 0.000 0.000 0.249 60 N C -0.906 174.614 175.510 0.017 0.000 1.107 60 N CA 0.384 53.488 53.050 0.090 0.000 0.707 60 N CB -1.506 37.075 38.487 0.157 0.000 1.054 60 N HN 0.358 nan 8.380 nan 0.000 0.555 61 I N 1.188 121.674 120.570 -0.139 0.000 2.337 61 I HA 0.090 4.260 4.170 0.000 0.000 0.291 61 I C 0.836 176.852 176.117 -0.168 0.000 1.046 61 I CA -0.283 60.795 61.300 -0.370 0.000 1.324 61 I CB 0.772 38.455 38.000 -0.530 0.000 1.409 61 I HN 0.066 nan 8.210 nan 0.000 0.494 62 Q N 5.419 125.157 119.800 -0.103 0.000 2.195 62 Q HA 0.314 4.655 4.340 0.000 0.000 0.250 62 Q C -0.196 175.765 176.000 -0.064 0.000 0.988 62 Q CA -1.045 54.731 55.803 -0.045 0.000 0.911 62 Q CB 1.245 29.992 28.738 0.015 0.000 1.258 62 Q HN 0.423 nan 8.270 nan 0.000 0.475 63 K N 0.893 121.261 120.400 -0.054 0.000 2.530 63 K HA -0.163 4.157 4.320 0.000 0.000 0.280 63 K C -0.398 176.171 176.600 -0.052 0.000 1.004 63 K CA 0.942 57.184 56.287 -0.074 0.000 1.071 63 K CB 0.113 32.584 32.500 -0.047 0.000 0.876 63 K HN 0.623 nan 8.250 nan 0.000 0.487 64 E N 0.446 120.562 120.200 -0.140 0.000 3.801 64 E HA -0.204 4.147 4.350 0.000 0.000 0.319 64 E C -0.740 175.959 176.600 0.166 0.000 0.784 64 E CA 0.754 57.132 56.400 -0.036 0.000 1.183 64 E CB -1.177 28.619 29.700 0.161 0.000 1.601 64 E HN 0.623 nan 8.360 nan 0.000 0.441 65 S N 0.375 116.118 115.700 0.071 0.000 2.584 65 S HA 0.292 4.762 4.470 0.000 0.000 0.270 65 S C 0.272 175.016 174.600 0.239 0.000 1.346 65 S CA 0.033 58.341 58.200 0.180 0.000 1.018 65 S CB 1.269 64.491 63.200 0.036 0.000 0.899 65 S HN 0.152 nan 8.310 nan 0.000 0.542 66 T N 2.863 117.626 114.554 0.348 0.000 2.786 66 T HA 0.485 4.835 4.350 0.000 0.000 0.283 66 T C -0.377 174.512 174.700 0.315 0.000 0.992 66 T CA -0.479 61.801 62.100 0.300 0.000 0.954 66 T CB 0.346 69.348 68.868 0.224 0.000 0.934 66 T HN 0.324 nan 8.240 nan 0.000 0.440 67 L N 3.021 124.361 121.223 0.195 0.000 2.344 67 L HA 0.530 4.870 4.340 0.000 0.000 0.272 67 L C 0.424 177.361 176.870 0.111 0.000 1.035 67 L CA -1.131 53.837 54.840 0.213 0.000 0.807 67 L CB 0.968 43.084 42.059 0.094 0.000 1.237 67 L HN 0.527 nan 8.230 nan 0.000 0.442 68 H N 2.271 121.398 119.070 0.095 0.000 2.467 68 H HA 0.340 4.897 4.556 0.000 0.000 0.326 68 H C -0.977 174.373 175.328 0.036 0.000 1.094 68 H CA -0.726 55.355 56.048 0.054 0.000 1.253 68 H CB 2.681 32.463 29.762 0.034 0.000 1.439 68 H HN 0.202 nan 8.280 nan 0.000 0.479 69 L N 4.724 126.011 121.223 0.106 0.000 2.287 69 L HA 0.312 4.652 4.340 0.000 0.000 0.287 69 L C -1.068 175.845 176.870 0.071 0.000 1.022 69 L CA -0.474 54.407 54.840 0.070 0.000 0.814 69 L CB 0.989 43.069 42.059 0.036 0.000 1.217 69 L HN 0.279 nan 8.230 nan 0.000 0.420 70 V N 5.915 125.864 119.914 0.058 0.000 2.628 70 V HA 0.498 4.618 4.120 0.000 0.000 0.306 70 V C -0.034 176.077 176.094 0.028 0.000 1.045 70 V CA -0.749 61.577 62.300 0.043 0.000 0.905 70 V CB 1.938 33.783 31.823 0.037 0.000 0.997 70 V HN 0.601 nan 8.190 nan 0.000 0.436 71 L N 3.535 124.771 121.223 0.023 0.000 2.322 71 L HA 0.610 4.950 4.340 0.000 0.000 0.279 71 L C 0.362 177.240 176.870 0.013 0.000 1.036 71 L CA -0.604 54.246 54.840 0.017 0.000 0.807 71 L CB 1.266 43.334 42.059 0.015 0.000 1.226 71 L HN 0.623 nan 8.230 nan 0.000 0.433 72 R N 3.329 123.835 120.500 0.012 0.000 2.248 72 R HA 0.483 4.823 4.340 0.000 0.000 0.328 72 R C -1.390 174.915 176.300 0.009 0.000 1.067 72 R CA -0.272 55.834 56.100 0.010 0.000 0.924 72 R CB 0.298 30.603 30.300 0.009 0.000 1.013 72 R HN 0.568 nan 8.270 nan 0.000 0.454 73 L N 5.622 126.849 121.223 0.008 0.000 2.333 73 L HA 0.584 4.924 4.340 0.000 0.000 0.280 73 L C 0.090 176.963 176.870 0.006 0.000 1.004 73 L CA -0.813 54.031 54.840 0.007 0.000 0.820 73 L CB 1.849 43.912 42.059 0.007 0.000 1.247 73 L HN 0.646 nan 8.230 nan 0.000 0.416 74 R N 1.486 121.989 120.500 0.005 0.000 2.888 74 R HA 0.924 5.264 4.340 0.000 0.000 0.266 74 R C -0.377 175.925 176.300 0.004 0.000 1.020 74 R CA -0.931 55.171 56.100 0.005 0.000 0.963 74 R CB 2.458 32.761 30.300 0.005 0.000 1.197 74 R HN 0.791 nan 8.270 nan 0.000 0.481 75 G N 0.000 108.802 108.800 0.004 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