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 2ey4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRLGKVLHY AKQGFLIVRT NWVPSLNDRV VDKRLQFVGI VKDVFGPVKM DATA SEQUENCE PYVAIKPKVS NPEIYVGEVL YVD 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 0.000 176.342 176.300 0.071 0.000 0.000 1 M CA 0.000 55.312 55.300 0.021 0.000 0.000 1 M CB 0.000 32.636 32.600 0.060 0.000 0.000 2 K N 1.438 121.888 120.400 0.082 0.000 2.263 2 K HA 0.482 4.802 4.320 0.001 0.000 0.282 2 K C 0.138 176.818 176.600 0.133 0.000 1.089 2 K CA -0.589 55.653 56.287 -0.075 0.000 0.907 2 K CB 0.970 33.305 32.500 -0.276 0.000 1.148 2 K HN 0.595 nan 8.250 nan 0.000 0.470 3 R N 3.052 123.617 120.500 0.108 0.000 0.783 3 R HA 0.126 4.466 4.340 0.001 0.000 0.060 3 R C -0.056 176.215 176.300 -0.049 0.000 0.533 3 R CA -0.270 55.788 56.100 -0.070 0.000 2.119 3 R CB -0.614 29.674 30.300 -0.020 0.000 0.516 3 R HN 0.442 nan 8.270 nan 0.000 0.787 4 L N 1.058 122.245 121.223 -0.060 0.000 3.639 4 L HA -0.236 4.104 4.340 0.001 0.000 0.648 4 L C 0.274 177.122 176.870 -0.036 0.000 1.130 4 L CA 0.412 55.280 54.840 0.046 0.000 1.057 4 L CB -1.439 40.818 42.059 0.331 0.000 1.428 4 L HN 0.960 nan 8.230 nan 0.000 0.829 5 G N 1.043 109.740 108.800 -0.171 0.000 3.291 5 G HA2 0.608 4.569 3.960 0.001 0.000 0.173 5 G HA3 0.608 4.569 3.960 0.001 0.000 0.173 5 G C -0.221 174.606 174.900 -0.121 0.000 1.099 5 G CA 0.108 45.103 45.100 -0.176 0.000 0.794 5 G HN 0.416 nan 8.290 nan 0.000 0.651 6 K N -0.323 120.020 120.400 -0.094 0.000 5.905 6 K HA -0.134 4.186 4.320 0.001 0.000 0.743 6 K C -0.699 175.882 176.600 -0.032 0.000 1.570 6 K CA -0.343 55.919 56.287 -0.042 0.000 1.628 6 K CB -1.220 31.255 32.500 -0.042 0.000 2.100 6 K HN 0.377 nan 8.250 nan 0.000 0.325 7 V N 6.320 126.232 119.914 -0.003 0.000 2.529 7 V HA -0.054 4.066 4.120 0.001 0.000 0.292 7 V C 1.948 178.038 176.094 -0.007 0.000 1.028 7 V CA 0.327 62.625 62.300 -0.003 0.000 1.074 7 V CB 1.039 32.894 31.823 0.054 0.000 0.958 7 V HN 0.606 nan 8.190 nan 0.000 0.481 8 L N 5.047 126.223 121.223 -0.079 0.000 2.095 8 L HA 0.130 4.470 4.340 0.001 0.000 0.204 8 L C 1.020 177.918 176.870 0.047 0.000 1.080 8 L CA 1.012 55.825 54.840 -0.044 0.000 0.759 8 L CB -0.213 41.780 42.059 -0.109 0.000 0.914 8 L HN 0.938 nan 8.230 nan 0.000 0.439 9 H N -4.361 114.784 119.070 0.125 0.000 2.876 9 H HA 0.086 4.643 4.556 0.001 0.000 0.284 9 H C -1.883 173.570 175.328 0.207 0.000 1.445 9 H CA -0.855 55.279 56.048 0.144 0.000 1.141 9 H CB 1.137 30.966 29.762 0.111 0.000 1.816 9 H HN -0.173 nan 8.280 nan 0.000 0.511 10 Y N 2.176 122.637 120.300 0.268 0.000 2.717 10 Y HA 0.559 5.110 4.550 0.000 0.000 0.329 10 Y C -0.050 175.992 175.900 0.237 0.000 1.017 10 Y CA -0.200 58.016 58.100 0.194 0.000 1.275 10 Y CB -0.148 38.382 38.460 0.116 0.000 1.109 10 Y HN 0.855 nan 8.280 nan 0.000 0.511 11 A N 5.157 128.014 122.820 0.061 0.000 2.587 11 A HA -0.043 4.277 4.320 0.001 0.000 0.235 11 A C 1.657 179.077 177.584 -0.273 0.000 1.044 11 A CA 0.501 52.535 52.037 -0.004 0.000 0.754 11 A CB 0.135 19.195 19.000 0.099 0.000 0.968 11 A HN 0.986 nan 8.150 nan 0.000 0.509 12 K N 1.281 121.596 120.400 -0.143 0.000 2.218 12 K HA -0.219 4.101 4.320 0.001 0.000 0.205 12 K C 1.533 178.056 176.600 -0.129 0.000 1.046 12 K CA 2.173 58.385 56.287 -0.125 0.000 0.933 12 K CB -0.101 32.365 32.500 -0.057 0.000 0.728 12 K HN 0.855 nan 8.250 nan 0.000 0.454 13 Q N -0.896 118.856 119.800 -0.080 0.000 2.482 13 Q HA 0.062 4.402 4.340 0.001 0.000 0.209 13 Q C 0.327 176.309 176.000 -0.030 0.000 0.961 13 Q CA 0.507 56.314 55.803 0.007 0.000 0.945 13 Q CB 0.561 29.358 28.738 0.097 0.000 1.012 13 Q HN 0.569 nan 8.270 nan 0.000 0.515 14 G N 0.413 109.039 108.800 -0.290 0.000 2.207 14 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 14 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 14 G C -0.576 173.914 174.900 -0.682 0.000 1.053 14 G CA -0.548 44.260 45.100 -0.487 0.000 0.764 14 G HN 0.199 nan 8.290 nan 0.000 0.495 15 F N -1.025 118.753 119.950 -0.287 0.000 2.601 15 F HA 0.655 5.182 4.527 0.000 0.000 0.309 15 F C 0.389 176.210 175.800 0.034 0.000 1.089 15 F CA -1.159 56.818 58.000 -0.038 0.000 0.940 15 F CB 1.581 40.572 39.000 -0.015 0.000 1.273 15 F HN -0.018 nan 8.300 nan 0.000 0.450 16 L N 3.853 125.266 121.223 0.316 0.000 2.265 16 L HA 0.441 4.782 4.340 0.001 0.000 0.288 16 L C -0.906 176.047 176.870 0.138 0.000 1.058 16 L CA -0.609 54.375 54.840 0.241 0.000 0.809 16 L CB 0.830 42.992 42.059 0.172 0.000 1.179 16 L HN 0.385 nan 8.230 nan 0.000 0.429 17 I N 4.321 124.905 120.570 0.023 0.000 2.336 17 I HA 0.398 4.568 4.170 0.001 0.000 0.292 17 I C -0.051 176.004 176.117 -0.103 0.000 0.991 17 I CA -0.259 61.014 61.300 -0.046 0.000 1.227 17 I CB 1.817 39.727 38.000 -0.150 0.000 1.366 17 I HN 0.134 nan 8.210 nan 0.000 0.466 18 V N 5.919 125.792 119.914 -0.067 0.000 2.789 18 V HA 0.583 4.703 4.120 0.001 0.000 0.311 18 V C -0.206 175.789 176.094 -0.165 0.000 1.073 18 V CA -0.983 61.256 62.300 -0.103 0.000 0.921 18 V CB 2.192 33.956 31.823 -0.099 0.000 1.009 18 V HN 0.579 nan 8.190 nan 0.000 0.426 19 R N 1.816 122.192 120.500 -0.206 0.000 2.428 19 R HA 0.791 5.132 4.340 0.001 0.000 0.294 19 R C -0.307 175.849 176.300 -0.240 0.000 1.000 19 R CA 0.159 56.049 56.100 -0.351 0.000 0.960 19 R CB 1.597 31.669 30.300 -0.381 0.000 1.076 19 R HN 0.962 nan 8.270 nan 0.000 0.475 20 T N 0.873 115.275 114.554 -0.254 0.000 2.792 20 T HA 0.323 4.673 4.350 0.001 0.000 0.303 20 T C -0.700 173.941 174.700 -0.099 0.000 1.310 20 T CA -0.678 61.344 62.100 -0.129 0.000 1.007 20 T CB 0.857 69.656 68.868 -0.115 0.000 1.335 20 T HN 0.737 nan 8.240 nan 0.000 0.504 21 N N 0.206 118.916 118.700 0.017 0.000 2.234 21 N HA 0.311 5.052 4.740 0.001 0.000 0.227 21 N C -0.686 174.908 175.510 0.141 0.000 1.151 21 N CA -0.638 52.432 53.050 0.033 0.000 0.865 21 N CB 0.271 38.775 38.487 0.028 0.000 1.066 21 N HN 0.590 nan 8.380 nan 0.000 0.515 22 W N 0.476 121.730 121.300 -0.077 0.000 3.127 22 W HA 0.651 5.311 4.660 0.000 0.000 0.330 22 W C -2.035 174.450 176.519 -0.056 0.000 1.187 22 W CA -1.325 55.987 57.345 -0.055 0.000 1.198 22 W CB 1.159 30.594 29.460 -0.043 0.000 1.408 22 W HN -0.217 nan 8.180 nan 0.000 0.529 23 V N 7.481 127.185 119.914 -0.350 0.000 2.320 23 V HA 0.311 4.431 4.120 0.001 0.000 0.265 23 V C -1.225 174.445 176.094 -0.707 0.000 1.048 23 V CA -1.359 60.651 62.300 -0.484 0.000 0.865 23 V CB 0.054 31.781 31.823 -0.160 0.000 1.043 23 V HN 0.493 nan 8.190 nan 0.000 0.474 24 P HA 0.336 nan 4.420 nan 0.000 0.302 24 P C -0.220 176.954 177.300 -0.210 0.000 1.301 24 P CA -0.338 62.378 63.100 -0.640 0.000 0.745 24 P CB 0.927 32.146 31.700 -0.802 0.000 1.331 25 S N -1.067 114.591 115.700 -0.070 0.000 2.648 25 S HA 0.450 4.920 4.470 0.001 0.000 0.305 25 S C -0.149 174.446 174.600 -0.009 0.000 1.094 25 S CA -0.696 57.496 58.200 -0.013 0.000 0.983 25 S CB 0.480 63.706 63.200 0.043 0.000 1.101 25 S HN 0.212 nan 8.310 nan 0.000 0.514 26 L N 2.824 124.051 121.223 0.007 0.000 2.439 26 L HA 0.310 4.650 4.340 0.001 0.000 0.269 26 L C 0.976 177.872 176.870 0.042 0.000 1.179 26 L CA 0.567 55.419 54.840 0.021 0.000 0.828 26 L CB -0.384 41.689 42.059 0.022 0.000 1.106 26 L HN 0.782 nan 8.230 nan 0.000 0.467 27 N N 0.171 118.906 118.700 0.058 0.000 2.863 27 N HA -0.187 4.553 4.740 0.001 0.000 0.245 27 N C -0.140 175.423 175.510 0.090 0.000 1.001 27 N CA 0.803 53.898 53.050 0.076 0.000 0.901 27 N CB -0.884 37.641 38.487 0.062 0.000 1.124 27 N HN 0.670 nan 8.380 nan 0.000 0.582 28 D N 1.022 121.473 120.400 0.084 0.000 2.414 28 D HA 0.119 4.759 4.640 0.001 0.000 0.242 28 D C 0.812 177.203 176.300 0.151 0.000 1.129 28 D CA 0.289 54.353 54.000 0.106 0.000 0.885 28 D CB 0.588 41.446 40.800 0.096 0.000 1.198 28 D HN 0.069 nan 8.370 nan 0.000 0.437 29 R N 0.960 121.570 120.500 0.184 0.000 2.438 29 R HA 0.386 4.726 4.340 0.001 0.000 0.287 29 R C -0.712 175.747 176.300 0.266 0.000 1.077 29 R CA -0.465 55.820 56.100 0.309 0.000 1.034 29 R CB 0.754 31.196 30.300 0.237 0.000 0.993 29 R HN 0.157 nan 8.270 nan 0.000 0.459 30 V N 4.288 124.344 119.914 0.236 0.000 2.495 30 V HA 0.464 4.584 4.120 0.001 0.000 0.298 30 V C 0.010 176.129 176.094 0.042 0.000 1.031 30 V CA -0.720 61.632 62.300 0.086 0.000 0.871 30 V CB 1.595 33.393 31.823 -0.043 0.000 0.988 30 V HN 0.626 nan 8.190 nan 0.000 0.432 31 V N 0.752 120.729 119.914 0.106 0.000 3.130 31 V HA 0.835 4.955 4.120 0.001 0.000 0.310 31 V C -0.680 175.484 176.094 0.118 0.000 1.158 31 V CA -0.863 61.490 62.300 0.088 0.000 1.029 31 V CB 2.190 34.112 31.823 0.165 0.000 1.057 31 V HN 0.801 nan 8.190 nan 0.000 0.436 32 D N 1.201 121.649 120.400 0.080 0.000 2.478 32 D HA 0.224 4.864 4.640 0.001 0.000 0.274 32 D C 0.994 177.397 176.300 0.172 0.000 1.234 32 D CA -0.137 53.970 54.000 0.178 0.000 1.069 32 D CB 0.557 41.475 40.800 0.197 0.000 1.113 32 D HN 0.824 nan 8.370 nan 0.000 0.571 33 K N -1.133 119.363 120.400 0.160 0.000 2.362 33 K HA -0.026 4.294 4.320 0.001 0.000 0.200 33 K C 0.982 177.562 176.600 -0.034 0.000 1.046 33 K CA 0.522 56.788 56.287 -0.035 0.000 0.952 33 K CB 0.023 32.541 32.500 0.029 0.000 0.753 33 K HN 0.053 nan 8.250 nan 0.000 0.466 34 R N 0.868 121.391 120.500 0.039 0.000 2.334 34 R HA 0.148 4.488 4.340 0.001 0.000 0.220 34 R C 0.142 176.466 176.300 0.039 0.000 0.917 34 R CA -0.103 56.019 56.100 0.036 0.000 1.073 34 R CB -0.560 29.779 30.300 0.065 0.000 1.056 34 R HN 0.172 nan 8.270 nan 0.000 0.506 35 L N 0.672 121.917 121.223 0.036 0.000 4.001 35 L HA -0.255 4.085 4.340 0.001 0.000 0.413 35 L C 1.345 178.274 176.870 0.099 0.000 1.185 35 L CA 0.968 55.841 54.840 0.055 0.000 0.963 35 L CB -1.587 40.486 42.059 0.024 0.000 1.976 35 L HN 0.156 nan 8.230 nan 0.000 0.939 36 Q N -0.508 119.360 119.800 0.114 0.000 2.369 36 Q HA 0.136 4.476 4.340 0.001 0.000 0.206 36 Q C 0.780 176.912 176.000 0.221 0.000 0.963 36 Q CA 0.757 56.646 55.803 0.143 0.000 0.894 36 Q CB 0.165 28.992 28.738 0.149 0.000 0.965 36 Q HN 0.572 nan 8.270 nan 0.000 0.475 37 F N -1.086 118.856 119.950 -0.015 0.000 2.121 37 F HA -0.303 4.225 4.527 0.001 0.000 0.470 37 F C -0.030 175.715 175.800 -0.092 0.000 1.232 37 F CA -0.317 57.660 58.000 -0.038 0.000 1.518 37 F CB -0.435 38.559 39.000 -0.010 0.000 2.410 37 F HN -0.210 nan 8.300 nan 0.000 0.729 38 V N 4.964 124.395 119.914 -0.805 0.000 2.492 38 V HA 0.540 4.660 4.120 0.001 0.000 0.241 38 V C 1.588 177.121 176.094 -0.934 0.000 1.041 38 V CA 1.425 63.237 62.300 -0.813 0.000 1.057 38 V CB 0.032 31.375 31.823 -0.799 0.000 0.711 38 V HN 1.354 nan 8.190 nan 0.000 0.468 39 G N -0.126 108.033 108.800 -1.068 0.000 2.494 39 G HA2 0.533 4.494 3.960 0.001 0.000 0.308 39 G HA3 0.533 4.494 3.960 0.001 0.000 0.308 39 G C -1.792 172.947 174.900 -0.268 0.000 1.263 39 G CA -0.178 44.517 45.100 -0.675 0.000 0.840 39 G HN 0.383 nan 8.290 nan 0.000 0.479 40 I N -1.357 119.215 120.570 0.004 0.000 2.569 40 I HA 0.780 4.950 4.170 0.001 0.000 0.296 40 I C -0.222 175.951 176.117 0.092 0.000 1.028 40 I CA -1.289 60.085 61.300 0.123 0.000 1.082 40 I CB 2.125 40.234 38.000 0.181 0.000 1.264 40 I HN 0.309 nan 8.210 nan 0.000 0.429 41 V N 4.957 124.920 119.914 0.082 0.000 2.673 41 V HA 0.020 4.141 4.120 0.001 0.000 0.303 41 V C 1.023 177.171 176.094 0.090 0.000 1.046 41 V CA 0.314 62.652 62.300 0.064 0.000 1.126 41 V CB 0.749 32.583 31.823 0.017 0.000 0.934 41 V HN 0.949 nan 8.190 nan 0.000 0.487 42 K N 1.651 122.119 120.400 0.114 0.000 2.481 42 K HA 0.239 4.559 4.320 0.001 0.000 0.210 42 K C -0.302 176.322 176.600 0.040 0.000 1.161 42 K CA -0.019 56.340 56.287 0.120 0.000 1.023 42 K CB 0.627 33.292 32.500 0.275 0.000 0.971 42 K HN 0.830 nan 8.250 nan 0.000 0.577 43 D N -0.484 119.934 120.400 0.031 0.000 2.722 43 D HA 0.199 4.839 4.640 0.001 0.000 0.231 43 D C -1.845 174.522 176.300 0.112 0.000 1.218 43 D CA -0.327 53.692 54.000 0.033 0.000 0.753 43 D CB 2.240 43.001 40.800 -0.066 0.000 1.471 43 D HN -0.155 nan 8.370 nan 0.000 0.455 44 V N 3.110 123.107 119.914 0.137 0.000 2.638 44 V HA 0.844 4.964 4.120 0.001 0.000 0.306 44 V C -0.487 175.742 176.094 0.225 0.000 1.052 44 V CA -0.655 61.690 62.300 0.075 0.000 0.885 44 V CB 1.312 33.098 31.823 -0.061 0.000 0.999 44 V HN 0.527 nan 8.190 nan 0.000 0.424 45 F N 0.993 120.929 119.950 -0.023 0.000 2.985 45 F HA 1.014 5.541 4.527 0.000 0.000 0.322 45 F C 0.258 176.109 175.800 0.084 0.000 1.187 45 F CA -0.517 57.485 58.000 0.002 0.000 0.910 45 F CB 0.926 39.905 39.000 -0.035 0.000 1.411 45 F HN 1.232 nan 8.300 nan 0.000 0.492 46 G N 0.035 109.008 108.800 0.289 0.000 2.660 46 G HA2 0.108 4.069 3.960 0.001 0.000 0.215 46 G HA3 0.108 4.069 3.960 0.001 0.000 0.215 46 G C -3.073 171.885 174.900 0.096 0.000 1.345 46 G CA -0.649 44.586 45.100 0.225 0.000 0.877 46 G HN 0.810 nan 8.290 nan 0.000 0.549 47 P HA 0.265 nan 4.420 nan 0.000 0.268 47 P C 1.145 178.435 177.300 -0.016 0.000 1.204 47 P CA 0.353 63.465 63.100 0.020 0.000 0.768 47 P CB 1.462 33.170 31.700 0.013 0.000 0.842 48 V N 3.344 123.254 119.914 -0.007 0.000 2.568 48 V HA -0.281 3.839 4.120 0.001 0.000 0.253 48 V C 2.080 178.160 176.094 -0.023 0.000 1.072 48 V CA 2.091 64.381 62.300 -0.016 0.000 1.084 48 V CB -0.735 31.087 31.823 -0.002 0.000 0.676 48 V HN 0.521 nan 8.190 nan 0.000 0.469 49 K N -0.446 119.941 120.400 -0.021 0.000 2.076 49 K HA 0.094 4.414 4.320 0.001 0.000 0.204 49 K C 0.966 177.540 176.600 -0.045 0.000 1.051 49 K CA 1.147 57.421 56.287 -0.021 0.000 0.949 49 K CB -0.043 32.447 32.500 -0.016 0.000 0.726 49 K HN 0.422 nan 8.250 nan 0.000 0.443 50 M N 1.324 120.876 119.600 -0.079 0.000 2.126 50 M HA 0.252 4.732 4.480 0.001 0.000 0.217 50 M C -2.744 173.419 176.300 -0.229 0.000 0.873 50 M CA -2.831 52.384 55.300 -0.141 0.000 0.707 50 M CB 1.442 33.957 32.600 -0.142 0.000 1.515 50 M HN -0.183 nan 8.290 nan 0.000 0.369 51 P HA 0.205 nan 4.420 nan 0.000 0.276 51 P C -1.202 175.819 177.300 -0.466 0.000 1.252 51 P CA -0.062 62.868 63.100 -0.282 0.000 0.802 51 P CB 0.786 32.354 31.700 -0.219 0.000 1.035 52 Y N -0.780 119.156 120.300 -0.606 0.000 2.419 52 Y HA 0.449 4.999 4.550 0.000 0.000 0.328 52 Y C 0.472 175.888 175.900 -0.808 0.000 1.162 52 Y CA -0.426 57.196 58.100 -0.797 0.000 1.174 52 Y CB 1.728 39.383 38.460 -1.342 0.000 1.228 52 Y HN 0.012 nan 8.280 nan 0.000 0.473 53 V N 1.663 121.378 119.914 -0.331 0.000 2.638 53 V HA 0.691 4.811 4.120 0.001 0.000 0.306 53 V C -0.784 175.308 176.094 -0.003 0.000 1.052 53 V CA -1.169 61.022 62.300 -0.182 0.000 0.885 53 V CB 1.716 33.419 31.823 -0.200 0.000 0.999 53 V HN 0.838 nan 8.190 nan 0.000 0.424 54 A N 5.968 128.858 122.820 0.116 0.000 2.280 54 A HA 0.743 5.063 4.320 0.001 0.000 0.320 54 A C -0.464 177.241 177.584 0.201 0.000 1.366 54 A CA -0.411 51.729 52.037 0.171 0.000 0.938 54 A CB -0.000 19.025 19.000 0.042 0.000 1.157 54 A HN 0.603 nan 8.150 nan 0.000 0.536 55 I N 2.262 122.949 120.570 0.194 0.000 2.352 55 I HA 0.171 4.341 4.170 0.001 0.000 0.290 55 I C 0.533 176.779 176.117 0.216 0.000 1.036 55 I CA -0.482 60.907 61.300 0.148 0.000 1.336 55 I CB 1.024 39.047 38.000 0.038 0.000 1.407 55 I HN 0.633 nan 8.210 nan 0.000 0.497 56 K N 9.411 129.925 120.400 0.190 0.000 2.336 56 K HA 0.263 4.584 4.320 0.001 0.000 0.290 56 K C -2.522 174.057 176.600 -0.034 0.000 1.067 56 K CA -1.279 55.042 56.287 0.057 0.000 0.962 56 K CB 0.221 32.775 32.500 0.090 0.000 1.008 56 K HN 0.217 nan 8.250 nan 0.000 0.467 57 P HA 0.039 nan 4.420 nan 0.000 0.267 57 P C -0.721 176.530 177.300 -0.081 0.000 1.209 57 P CA -0.024 63.038 63.100 -0.063 0.000 0.763 57 P CB 0.879 32.592 31.700 0.021 0.000 0.816 58 K N 2.785 123.108 120.400 -0.128 0.000 2.478 58 K HA 0.154 4.474 4.320 0.001 0.000 0.205 58 K C -0.269 176.313 176.600 -0.029 0.000 1.033 58 K CA -0.205 56.050 56.287 -0.052 0.000 1.091 58 K CB -0.161 32.346 32.500 0.013 0.000 0.844 58 K HN 0.304 nan 8.250 nan 0.000 0.507 59 V N -1.165 118.718 119.914 -0.052 0.000 2.837 59 V HA 0.331 4.452 4.120 0.001 0.000 0.310 59 V C 1.353 177.449 176.094 0.003 0.000 1.059 59 V CA 0.006 62.306 62.300 0.001 0.000 1.004 59 V CB 1.492 33.345 31.823 0.050 0.000 1.045 59 V HN 0.201 nan 8.190 nan 0.000 0.465 60 S N 0.902 116.612 115.700 0.016 0.000 2.400 60 S HA -0.142 4.328 4.470 0.001 0.000 0.232 60 S C 0.895 175.482 174.600 -0.022 0.000 1.025 60 S CA 1.471 59.672 58.200 0.002 0.000 0.993 60 S CB -0.559 62.646 63.200 0.008 0.000 0.808 60 S HN 1.060 nan 8.310 nan 0.000 0.478 61 N N 1.369 120.049 118.700 -0.033 0.000 2.747 61 N HA 0.324 5.064 4.740 0.001 0.000 0.262 61 N C -2.953 172.490 175.510 -0.112 0.000 1.261 61 N CA -1.209 51.793 53.050 -0.081 0.000 0.809 61 N CB 1.912 40.356 38.487 -0.072 0.000 1.450 61 N HN 0.141 nan 8.380 nan 0.000 0.560 62 P HA 0.214 nan 4.420 nan 0.000 0.341 62 P C -0.160 176.958 177.300 -0.303 0.000 1.407 62 P CA 0.618 63.586 63.100 -0.221 0.000 0.837 62 P CB 0.951 32.383 31.700 -0.447 0.000 2.024 63 E N -2.680 117.294 120.200 -0.376 0.000 4.205 63 E HA -0.269 4.081 4.350 0.001 0.000 0.310 63 E C 1.201 177.739 176.600 -0.104 0.000 0.654 63 E CA 0.941 57.212 56.400 -0.214 0.000 1.279 63 E CB -1.786 27.775 29.700 -0.232 0.000 1.720 63 E HN 0.268 nan 8.360 nan 0.000 0.403 64 I N 0.019 120.490 120.570 -0.165 0.000 2.716 64 I HA -0.073 4.098 4.170 0.001 0.000 0.259 64 I C 1.513 177.477 176.117 -0.255 0.000 1.172 64 I CA 1.297 62.456 61.300 -0.235 0.000 1.478 64 I CB 0.045 37.826 38.000 -0.364 0.000 1.104 64 I HN 0.134 nan 8.210 nan 0.000 0.439 65 Y N 0.695 120.970 120.300 -0.042 0.000 2.578 65 Y HA 0.160 4.710 4.550 0.000 0.000 0.297 65 Y C 1.124 177.025 175.900 0.001 0.000 1.176 65 Y CA -0.133 57.955 58.100 -0.019 0.000 1.315 65 Y CB -0.949 37.493 38.460 -0.029 0.000 1.031 65 Y HN -0.005 nan 8.280 nan 0.000 0.524 66 V N -1.521 118.461 119.914 0.112 0.000 2.655 66 V HA 0.509 4.629 4.120 0.001 0.000 0.300 66 V C 1.275 177.414 176.094 0.075 0.000 1.044 66 V CA 0.012 62.374 62.300 0.103 0.000 1.095 66 V CB 0.602 32.490 31.823 0.107 0.000 0.952 66 V HN 0.529 nan 8.190 nan 0.000 0.485 67 G N 2.168 111.009 108.800 0.067 0.000 2.184 67 G HA2 -0.195 3.766 3.960 0.001 0.000 0.264 67 G HA3 -0.195 3.766 3.960 0.001 0.000 0.264 67 G C 0.016 174.948 174.900 0.053 0.000 0.975 67 G CA 0.366 45.497 45.100 0.051 0.000 0.642 67 G HN 0.897 nan 8.290 nan 0.000 0.536 68 E N 0.277 120.525 120.200 0.080 0.000 2.175 68 E HA 0.506 4.856 4.350 0.001 0.000 0.278 68 E C 0.533 177.180 176.600 0.079 0.000 0.969 68 E CA -0.691 55.773 56.400 0.107 0.000 0.796 68 E CB 2.098 31.914 29.700 0.194 0.000 1.104 68 E HN 0.139 nan 8.360 nan 0.000 0.395 69 V N 4.287 124.236 119.914 0.057 0.000 2.655 69 V HA 0.085 4.206 4.120 0.001 0.000 0.300 69 V C 0.600 176.658 176.094 -0.060 0.000 1.044 69 V CA 0.201 62.474 62.300 -0.045 0.000 1.095 69 V CB 0.092 31.880 31.823 -0.058 0.000 0.952 69 V HN 0.438 nan 8.190 nan 0.000 0.485 70 L N 4.861 125.960 121.223 -0.207 0.000 2.341 70 L HA 0.659 4.999 4.340 0.001 0.000 0.267 70 L C -1.022 175.666 176.870 -0.302 0.000 1.009 70 L CA -0.686 54.081 54.840 -0.122 0.000 0.819 70 L CB 2.031 44.043 42.059 -0.079 0.000 1.323 70 L HN 0.531 nan 8.230 nan 0.000 0.425 71 Y N 0.121 120.453 120.300 0.054 0.000 2.662 71 Y HA 0.652 5.202 4.550 0.001 0.000 0.335 71 Y C -0.353 175.621 175.900 0.124 0.000 1.066 71 Y CA -1.015 57.143 58.100 0.098 0.000 1.116 71 Y CB 1.951 40.450 38.460 0.067 0.000 1.308 71 Y HN 0.031 nan 8.280 nan 0.000 0.502 72 V N 1.902 122.026 119.914 0.349 0.000 2.443 72 V HA 0.299 4.419 4.120 0.001 0.000 0.293 72 V C -0.995 175.230 176.094 0.217 0.000 1.021 72 V CA -0.985 61.486 62.300 0.285 0.000 0.848 72 V CB 1.126 33.182 31.823 0.389 0.000 0.998 72 V HN 0.820 nan 8.190 nan 0.000 0.424 73 D N 0.000 120.499 120.400 0.165 0.000 6.856 73 D HA 0.000 4.640 4.640 0.001 0.000 0.175 73 D CA 0.000 54.062 54.000 0.103 0.000 0.868 73 D CB 0.000 40.847 40.800 0.078 0.000 0.688 73 D HN 0.000 nan 8.370 nan 0.000 0.683