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 2oke_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVRFVKETNR AKSPTRQSPG AAGYDLYSAY DYTIPPGERQ LIKTDISMSM DATA SEQUENCE PKFCYGRIAP RSGLSLKGID IGGGVIDEDY RGNIGVILIN NGKCTFNVNT DATA SEQUENCE GDRIAQLIYQ RIYYPELEEV QSL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.296 177.300 -0.007 0.000 1.155 9 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 9 P CB 0.000 31.705 31.700 0.008 0.000 0.726 10 V N 3.405 123.309 119.914 -0.017 0.000 2.350 10 V HA 0.365 4.485 4.120 -0.000 0.000 0.276 10 V C 0.751 176.915 176.094 0.116 0.000 1.028 10 V CA -0.480 61.834 62.300 0.023 0.000 0.860 10 V CB 1.113 32.910 31.823 -0.043 0.000 0.990 10 V HN 0.441 nan 8.190 nan 0.000 0.453 11 R N 4.769 125.333 120.500 0.106 0.000 2.390 11 R HA 0.578 4.918 4.340 -0.000 0.000 0.291 11 R C -0.613 175.801 176.300 0.189 0.000 1.070 11 R CA -0.066 56.094 56.100 0.100 0.000 1.014 11 R CB 0.789 31.107 30.300 0.030 0.000 1.007 11 R HN 0.698 nan 8.270 nan 0.000 0.466 12 F N -0.569 119.389 119.950 0.014 0.000 2.613 12 F HA 0.691 5.218 4.527 -0.000 0.000 0.310 12 F C -1.487 174.323 175.800 0.016 0.000 1.085 12 F CA -1.256 56.756 58.000 0.021 0.000 0.945 12 F CB 1.255 40.275 39.000 0.034 0.000 1.298 12 F HN 0.096 nan 8.300 nan 0.000 0.455 13 V N 2.648 122.592 119.914 0.049 0.000 2.531 13 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 13 V C -0.627 175.524 176.094 0.096 0.000 1.034 13 V CA -1.175 61.093 62.300 -0.052 0.000 0.865 13 V CB 1.885 33.691 31.823 -0.028 0.000 0.995 13 V HN 0.745 nan 8.190 nan 0.000 0.424 14 K N 3.737 124.166 120.400 0.048 0.000 2.316 14 K HA 0.262 4.582 4.320 -0.000 0.000 0.289 14 K C 0.477 177.110 176.600 0.056 0.000 1.070 14 K CA -0.419 55.928 56.287 0.101 0.000 0.928 14 K CB 1.197 33.748 32.500 0.085 0.000 1.039 14 K HN 0.521 nan 8.250 nan 0.000 0.480 15 E N 0.825 121.070 120.200 0.075 0.000 2.106 15 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 15 E C 1.032 177.665 176.600 0.056 0.000 0.984 15 E CA 1.070 57.507 56.400 0.062 0.000 0.806 15 E CB 0.071 29.821 29.700 0.082 0.000 0.750 15 E HN 0.769 nan 8.360 nan 0.000 0.458 16 T N -0.894 113.695 114.554 0.058 0.000 2.883 16 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 16 T C 0.357 175.065 174.700 0.013 0.000 1.117 16 T CA -0.658 61.466 62.100 0.039 0.000 1.006 16 T CB 1.258 70.160 68.868 0.057 0.000 1.191 16 T HN -0.089 nan 8.240 nan 0.000 0.508 17 N N 0.454 119.153 118.700 -0.001 0.000 2.575 17 N HA -0.013 4.727 4.740 -0.000 0.000 0.192 17 N C 1.095 176.581 175.510 -0.039 0.000 1.200 17 N CA 0.132 53.174 53.050 -0.014 0.000 0.897 17 N CB -0.442 38.037 38.487 -0.013 0.000 0.990 17 N HN 0.634 nan 8.380 nan 0.000 0.449 18 R N -0.668 119.790 120.500 -0.070 0.000 2.280 18 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 18 R C 0.205 176.444 176.300 -0.102 0.000 0.935 18 R CA 0.257 56.276 56.100 -0.134 0.000 1.033 18 R CB 0.293 30.417 30.300 -0.293 0.000 0.964 18 R HN 0.218 nan 8.270 nan 0.000 0.489 19 A N 2.135 124.933 122.820 -0.037 0.000 2.409 19 A HA 0.212 4.531 4.320 -0.000 0.000 0.262 19 A C -0.320 177.277 177.584 0.022 0.000 1.113 19 A CA -0.148 51.904 52.037 0.025 0.000 0.790 19 A CB 0.334 19.387 19.000 0.088 0.000 1.046 19 A HN 0.070 nan 8.150 nan 0.000 0.496 20 K N 2.337 122.737 120.400 -0.001 0.000 2.185 20 K HA 0.365 4.685 4.320 -0.000 0.000 0.269 20 K C -0.296 176.306 176.600 0.003 0.000 0.987 20 K CA -0.386 55.834 56.287 -0.113 0.000 0.865 20 K CB 1.586 33.785 32.500 -0.502 0.000 1.090 20 K HN 0.640 nan 8.250 nan 0.000 0.450 21 S N 3.914 119.639 115.700 0.042 0.000 2.563 21 S HA 0.036 4.506 4.470 -0.000 0.000 0.294 21 S C -2.208 172.402 174.600 0.017 0.000 1.279 21 S CA -0.813 57.416 58.200 0.049 0.000 1.069 21 S CB -0.224 63.099 63.200 0.205 0.000 0.828 21 S HN 0.357 nan 8.310 nan 0.000 0.497 22 P HA 0.138 nan 4.420 nan 0.000 0.267 22 P C -0.155 177.247 177.300 0.171 0.000 1.205 22 P CA -0.135 63.016 63.100 0.086 0.000 0.765 22 P CB 0.343 31.996 31.700 -0.078 0.000 0.828 23 T N 1.144 115.861 114.554 0.271 0.000 2.908 23 T HA 0.530 4.879 4.350 -0.000 0.000 0.290 23 T C -0.235 174.520 174.700 0.092 0.000 1.034 23 T CA -1.130 61.090 62.100 0.200 0.000 1.010 23 T CB 1.531 70.519 68.868 0.200 0.000 1.068 23 T HN 0.133 nan 8.240 nan 0.000 0.481 24 R N 1.562 122.049 120.500 -0.021 0.000 2.294 24 R HA 0.228 4.568 4.340 -0.000 0.000 0.319 24 R C 1.325 177.569 176.300 -0.094 0.000 0.984 24 R CA -0.521 55.461 56.100 -0.196 0.000 0.861 24 R CB 1.597 31.659 30.300 -0.396 0.000 1.104 24 R HN 0.882 nan 8.270 nan 0.000 0.451 25 Q N 1.345 121.090 119.800 -0.091 0.000 2.050 25 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 25 Q C 0.127 176.096 176.000 -0.051 0.000 0.980 25 Q CA 1.579 57.352 55.803 -0.050 0.000 0.840 25 Q CB 0.279 28.988 28.738 -0.049 0.000 0.898 25 Q HN 0.651 nan 8.270 nan 0.000 0.424 26 S N -1.895 113.759 115.700 -0.076 0.000 2.618 26 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 26 S C -2.378 172.175 174.600 -0.079 0.000 1.138 26 S CA -1.187 56.976 58.200 -0.061 0.000 0.844 26 S CB 1.758 64.929 63.200 -0.049 0.000 1.127 26 S HN 0.015 nan 8.310 nan 0.000 0.474 27 P HA 0.151 nan 4.420 nan 0.000 0.234 27 P C 0.927 178.190 177.300 -0.060 0.000 1.167 27 P CA 1.047 64.113 63.100 -0.055 0.000 0.763 27 P CB -0.446 31.234 31.700 -0.033 0.000 0.835 28 G N -0.938 107.826 108.800 -0.061 0.000 3.377 28 G HA2 0.404 4.364 3.960 -0.000 0.000 0.257 28 G HA3 0.404 4.364 3.960 -0.000 0.000 0.257 28 G C 0.474 175.333 174.900 -0.068 0.000 1.038 28 G CA 0.152 45.219 45.100 -0.055 0.000 0.809 28 G HN 0.406 nan 8.290 nan 0.000 0.526 29 A N 0.338 123.100 122.820 -0.097 0.000 2.462 29 A HA 0.618 4.938 4.320 -0.000 0.000 0.243 29 A C 1.718 179.230 177.584 -0.121 0.000 1.076 29 A CA 0.536 52.505 52.037 -0.113 0.000 0.773 29 A CB 0.731 19.641 19.000 -0.150 0.000 1.010 29 A HN 0.757 nan 8.150 nan 0.000 0.493 30 A N 2.282 125.051 122.820 -0.085 0.000 1.929 30 A HA 0.417 4.737 4.320 -0.000 0.000 0.216 30 A C 1.252 178.816 177.584 -0.032 0.000 1.176 30 A CA 1.622 53.629 52.037 -0.050 0.000 0.628 30 A CB -0.475 18.504 19.000 -0.034 0.000 0.816 30 A HN 1.626 nan 8.150 nan 0.000 0.444 31 G N -2.903 105.853 108.800 -0.074 0.000 2.730 31 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 31 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 31 G C -1.522 173.307 174.900 -0.119 0.000 1.341 31 G CA -0.631 44.475 45.100 0.010 0.000 0.932 31 G HN 0.047 nan 8.290 nan 0.000 0.481 32 Y N 0.837 121.149 120.300 0.020 0.000 2.331 32 Y HA 0.273 4.823 4.550 -0.001 0.000 0.338 32 Y C 0.214 176.077 175.900 -0.061 0.000 0.976 32 Y CA -1.027 57.078 58.100 0.009 0.000 1.137 32 Y CB 1.262 39.766 38.460 0.073 0.000 1.172 32 Y HN 0.298 nan 8.280 nan 0.000 0.478 33 D N 4.231 124.630 120.400 -0.001 0.000 2.531 33 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 33 D C -0.289 175.845 176.300 -0.277 0.000 1.144 33 D CA 0.717 54.602 54.000 -0.191 0.000 0.869 33 D CB 0.910 41.542 40.800 -0.280 0.000 1.160 33 D HN 0.454 nan 8.370 nan 0.000 0.484 34 L N 2.520 123.546 121.223 -0.328 0.000 2.325 34 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 34 L C -0.558 176.081 176.870 -0.385 0.000 1.023 34 L CA -0.902 53.801 54.840 -0.229 0.000 0.811 34 L CB 0.886 42.891 42.059 -0.090 0.000 1.249 34 L HN 0.294 nan 8.230 nan 0.000 0.431 35 Y N 0.233 120.547 120.300 0.023 0.000 2.446 35 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 35 Y C 0.439 176.368 175.900 0.048 0.000 0.984 35 Y CA -0.600 57.519 58.100 0.033 0.000 1.058 35 Y CB 2.157 40.631 38.460 0.023 0.000 1.220 35 Y HN 0.459 nan 8.280 nan 0.000 0.455 36 S N 1.313 117.139 115.700 0.210 0.000 2.531 36 S HA 0.402 4.872 4.470 -0.000 0.000 0.279 36 S C 0.877 175.575 174.600 0.162 0.000 1.305 36 S CA 0.044 58.365 58.200 0.201 0.000 1.058 36 S CB 0.618 63.955 63.200 0.227 0.000 0.899 36 S HN 0.865 nan 8.310 nan 0.000 0.493 37 A N 4.589 127.489 122.820 0.134 0.000 2.178 37 A HA 0.343 4.663 4.320 -0.000 0.000 0.211 37 A C -0.131 177.137 177.584 -0.526 0.000 1.157 37 A CA 0.469 52.393 52.037 -0.189 0.000 0.780 37 A CB -0.094 18.753 19.000 -0.256 0.000 0.828 37 A HN 0.833 nan 8.150 nan 0.000 0.476 38 Y N -1.277 119.139 120.300 0.193 0.000 2.705 38 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 38 Y C -1.028 174.859 175.900 -0.022 0.000 1.157 38 Y CA -1.715 56.395 58.100 0.017 0.000 1.091 38 Y CB 0.822 39.187 38.460 -0.158 0.000 1.301 38 Y HN -0.067 nan 8.280 nan 0.000 0.488 39 D N 0.681 121.063 120.400 -0.030 0.000 2.249 39 D HA 0.330 4.970 4.640 -0.000 0.000 0.246 39 D C -1.348 174.801 176.300 -0.252 0.000 1.114 39 D CA 0.149 54.118 54.000 -0.051 0.000 0.854 39 D CB 0.510 41.286 40.800 -0.039 0.000 1.132 39 D HN 0.306 nan 8.370 nan 0.000 0.461 40 Y N -0.003 120.333 120.300 0.060 0.000 2.545 40 Y HA 0.482 5.032 4.550 -0.001 0.000 0.348 40 Y C 0.265 176.182 175.900 0.029 0.000 1.002 40 Y CA -0.839 57.294 58.100 0.056 0.000 1.039 40 Y CB 2.304 40.814 38.460 0.083 0.000 1.271 40 Y HN 0.034 nan 8.280 nan 0.000 0.467 41 T N 3.880 118.554 114.554 0.201 0.000 2.840 41 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 41 T C -0.811 173.979 174.700 0.151 0.000 0.991 41 T CA -0.492 61.683 62.100 0.126 0.000 0.964 41 T CB 0.360 69.268 68.868 0.068 0.000 0.954 41 T HN 0.359 nan 8.240 nan 0.000 0.438 42 I N 4.869 125.541 120.570 0.169 0.000 2.390 42 I HA 0.341 4.510 4.170 -0.000 0.000 0.283 42 I C -2.491 173.706 176.117 0.134 0.000 1.016 42 I CA -2.607 58.789 61.300 0.161 0.000 1.151 42 I CB 1.632 39.749 38.000 0.195 0.000 1.293 42 I HN 0.278 nan 8.210 nan 0.000 0.458 43 P HA 0.122 nan 4.420 nan 0.000 0.270 43 P C -2.522 174.812 177.300 0.057 0.000 1.223 43 P CA -1.133 62.008 63.100 0.067 0.000 0.785 43 P CB -0.220 31.510 31.700 0.049 0.000 0.923 44 P HA 0.135 nan 4.420 nan 0.000 0.271 44 P C 0.743 178.054 177.300 0.020 0.000 1.233 44 P CA 0.878 63.997 63.100 0.032 0.000 0.764 44 P CB 0.021 31.739 31.700 0.029 0.000 0.825 45 G N 1.451 110.256 108.800 0.010 0.000 2.132 45 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.234 45 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.234 45 G C -0.012 174.892 174.900 0.006 0.000 0.989 45 G CA -0.318 44.784 45.100 0.004 0.000 0.676 45 G HN 0.501 nan 8.290 nan 0.000 0.522 46 E N -0.419 119.788 120.200 0.012 0.000 2.339 46 E HA 0.722 5.071 4.350 -0.000 0.000 0.262 46 E C 0.505 177.111 176.600 0.009 0.000 0.934 46 E CA -0.743 55.666 56.400 0.016 0.000 0.802 46 E CB 1.675 31.393 29.700 0.030 0.000 1.275 46 E HN 0.679 nan 8.360 nan 0.000 0.427 47 R N 0.004 120.509 120.500 0.009 0.000 2.808 47 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 47 R C -1.034 175.269 176.300 0.004 0.000 0.995 47 R CA -0.987 55.111 56.100 -0.003 0.000 0.917 47 R CB 1.637 31.927 30.300 -0.017 0.000 1.217 47 R HN 0.267 nan 8.270 nan 0.000 0.471 48 Q N 1.675 121.465 119.800 -0.016 0.000 2.268 48 Q HA 0.290 4.630 4.340 -0.000 0.000 0.266 48 Q C -1.984 173.955 176.000 -0.102 0.000 1.006 48 Q CA -0.782 55.004 55.803 -0.029 0.000 0.824 48 Q CB 2.002 30.742 28.738 0.003 0.000 1.306 48 Q HN 0.683 nan 8.270 nan 0.000 0.424 49 L N 5.151 126.326 121.223 -0.080 0.000 2.433 49 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 49 L C -1.153 175.581 176.870 -0.227 0.000 1.128 49 L CA 0.338 55.118 54.840 -0.099 0.000 0.875 49 L CB 0.178 42.220 42.059 -0.028 0.000 1.171 49 L HN 0.596 nan 8.230 nan 0.000 0.463 50 I N 5.224 125.616 120.570 -0.297 0.000 2.321 50 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 50 I C 0.296 176.368 176.117 -0.075 0.000 0.998 50 I CA -0.582 60.432 61.300 -0.478 0.000 1.227 50 I CB 1.012 38.749 38.000 -0.438 0.000 1.368 50 I HN 0.609 nan 8.210 nan 0.000 0.466 51 K N 3.454 123.945 120.400 0.151 0.000 2.249 51 K HA 0.253 4.573 4.320 -0.000 0.000 0.280 51 K C 1.124 177.889 176.600 0.274 0.000 1.033 51 K CA -0.149 56.289 56.287 0.251 0.000 0.946 51 K CB 1.196 33.898 32.500 0.336 0.000 1.005 51 K HN 0.714 nan 8.250 nan 0.000 0.469 52 T N -1.832 112.839 114.554 0.196 0.000 3.044 52 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 52 T C 0.121 174.917 174.700 0.161 0.000 1.081 52 T CA -0.166 62.033 62.100 0.166 0.000 1.040 52 T CB -0.024 68.919 68.868 0.126 0.000 0.962 52 T HN 0.638 nan 8.240 nan 0.000 0.506 53 D N 0.909 121.423 120.400 0.191 0.000 2.955 53 D HA -0.112 4.527 4.640 -0.000 0.000 0.226 53 D C -0.578 175.812 176.300 0.151 0.000 1.178 53 D CA 0.595 54.695 54.000 0.167 0.000 0.808 53 D CB -1.224 39.655 40.800 0.132 0.000 1.099 53 D HN 0.465 nan 8.370 nan 0.000 0.421 54 I N 0.675 121.341 120.570 0.160 0.000 2.378 54 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 54 I C 0.744 176.958 176.117 0.161 0.000 0.992 54 I CA -0.504 60.907 61.300 0.186 0.000 1.154 54 I CB 1.722 39.818 38.000 0.161 0.000 1.315 54 I HN -0.039 nan 8.210 nan 0.000 0.448 55 S N 7.528 123.322 115.700 0.157 0.000 2.532 55 S HA 0.943 5.413 4.470 -0.000 0.000 0.301 55 S C -0.575 174.110 174.600 0.142 0.000 1.083 55 S CA -0.758 57.502 58.200 0.100 0.000 1.025 55 S CB 2.551 65.760 63.200 0.015 0.000 1.056 55 S HN 0.608 nan 8.310 nan 0.000 0.494 56 M N 0.388 120.055 119.600 0.112 0.000 2.520 56 M HA 0.570 5.050 4.480 -0.000 0.000 0.283 56 M C -1.041 175.316 176.300 0.096 0.000 1.237 56 M CA -0.869 54.517 55.300 0.143 0.000 0.885 56 M CB 2.214 34.928 32.600 0.189 0.000 1.727 56 M HN 0.600 nan 8.290 nan 0.000 0.468 57 S N 2.456 118.213 115.700 0.094 0.000 2.399 57 S HA 0.557 5.027 4.470 -0.000 0.000 0.301 57 S C 0.083 174.747 174.600 0.107 0.000 1.093 57 S CA -0.875 57.370 58.200 0.076 0.000 1.077 57 S CB 0.262 63.490 63.200 0.047 0.000 0.980 57 S HN 0.678 nan 8.310 nan 0.000 0.494 58 M N 3.861 123.533 119.600 0.121 0.000 2.232 58 M HA 0.310 4.790 4.480 -0.000 0.000 0.321 58 M C -2.123 174.261 176.300 0.140 0.000 1.101 58 M CA -1.911 53.488 55.300 0.165 0.000 1.181 58 M CB -0.969 31.722 32.600 0.152 0.000 1.432 58 M HN 0.427 nan 8.290 nan 0.000 0.457 59 P HA 0.245 nan 4.420 nan 0.000 0.276 59 P C -0.814 176.555 177.300 0.116 0.000 1.244 59 P CA -0.389 62.777 63.100 0.110 0.000 0.801 59 P CB 0.533 32.283 31.700 0.082 0.000 1.006 60 K N 0.697 121.153 120.400 0.094 0.000 2.355 60 K HA 0.124 4.444 4.320 -0.000 0.000 0.270 60 K C -0.181 176.519 176.600 0.166 0.000 1.003 60 K CA 0.059 56.372 56.287 0.043 0.000 0.957 60 K CB -0.363 32.143 32.500 0.010 0.000 0.939 60 K HN 0.357 nan 8.250 nan 0.000 0.482 61 F N -0.987 119.066 119.950 0.171 0.000 3.080 61 F HA -0.295 4.231 4.527 -0.001 0.000 0.292 61 F C 0.522 176.268 175.800 -0.089 0.000 0.891 61 F CA 0.512 58.501 58.000 -0.018 0.000 1.086 61 F CB -2.041 36.925 39.000 -0.057 0.000 1.095 61 F HN 0.731 nan 8.300 nan 0.000 0.633 62 C N -1.124 118.265 119.300 0.149 0.000 3.316 62 C HA 0.947 5.406 4.460 -0.000 0.000 0.360 62 C C -0.731 174.420 174.990 0.270 0.000 1.560 62 C CA -0.588 58.521 59.018 0.152 0.000 1.229 62 C CB 1.981 29.799 27.740 0.129 0.000 1.823 62 C HN 1.043 nan 8.230 nan 0.000 0.440 63 Y N -0.427 119.905 120.300 0.054 0.000 2.624 63 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 63 Y C -0.385 175.482 175.900 -0.056 0.000 1.155 63 Y CA -0.414 57.699 58.100 0.022 0.000 1.046 63 Y CB 0.850 39.328 38.460 0.029 0.000 1.316 63 Y HN 1.348 nan 8.280 nan 0.000 0.457 64 G N 3.325 112.030 108.800 -0.158 0.000 2.350 64 G HA2 0.406 4.366 3.960 -0.000 0.000 0.306 64 G HA3 0.406 4.366 3.960 -0.000 0.000 0.306 64 G C -0.934 173.813 174.900 -0.256 0.000 1.094 64 G CA -0.865 44.007 45.100 -0.380 0.000 0.953 64 G HN 0.609 nan 8.290 nan 0.000 0.420 65 R N 3.443 123.687 120.500 -0.426 0.000 2.216 65 R HA 0.195 4.534 4.340 -0.000 0.000 0.332 65 R C -0.082 176.144 176.300 -0.125 0.000 1.056 65 R CA -0.510 55.481 56.100 -0.181 0.000 0.901 65 R CB 0.670 30.832 30.300 -0.230 0.000 1.039 65 R HN 0.484 nan 8.270 nan 0.000 0.456 66 I N 4.102 124.633 120.570 -0.064 0.000 2.406 66 I HA 0.065 4.235 4.170 -0.000 0.000 0.293 66 I C 0.626 176.711 176.117 -0.053 0.000 1.101 66 I CA 0.172 61.432 61.300 -0.067 0.000 1.334 66 I CB 0.924 38.889 38.000 -0.059 0.000 1.421 66 I HN 0.521 nan 8.210 nan 0.000 0.513 67 A N 9.301 132.085 122.820 -0.060 0.000 2.299 67 A HA 0.878 5.198 4.320 -0.000 0.000 0.332 67 A C -2.622 174.929 177.584 -0.056 0.000 1.131 67 A CA -1.683 50.324 52.037 -0.051 0.000 0.844 67 A CB 0.812 19.782 19.000 -0.050 0.000 1.251 67 A HN 0.371 nan 8.150 nan 0.000 0.486 68 P HA 0.352 nan 4.420 nan 0.000 0.288 68 P C -0.937 176.328 177.300 -0.059 0.000 1.267 68 P CA -0.513 62.550 63.100 -0.062 0.000 0.815 68 P CB 0.677 32.339 31.700 -0.063 0.000 0.989 69 R N 1.287 121.750 120.500 -0.062 0.000 2.442 69 R HA 0.105 4.445 4.340 -0.000 0.000 0.291 69 R C 1.461 177.732 176.300 -0.049 0.000 1.069 69 R CA 0.064 56.132 56.100 -0.053 0.000 1.022 69 R CB 0.032 30.302 30.300 -0.049 0.000 0.976 69 R HN 0.569 nan 8.270 nan 0.000 0.443 70 S N 2.423 118.099 115.700 -0.040 0.000 2.382 70 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 70 S C 2.031 176.612 174.600 -0.032 0.000 1.027 70 S CA 0.992 59.171 58.200 -0.035 0.000 0.991 70 S CB -0.378 62.804 63.200 -0.029 0.000 0.823 70 S HN 0.801 nan 8.310 nan 0.000 0.469 71 G N 2.145 110.932 108.800 -0.022 0.000 2.418 71 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 71 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 71 G C 1.457 176.346 174.900 -0.019 0.000 1.158 71 G CA 0.949 46.042 45.100 -0.010 0.000 0.771 71 G HN 0.512 nan 8.290 nan 0.000 0.545 72 L N 0.770 121.972 121.223 -0.036 0.000 2.093 72 L HA -0.055 4.284 4.340 -0.000 0.000 0.208 72 L C 3.089 179.881 176.870 -0.130 0.000 1.085 72 L CA 1.066 55.850 54.840 -0.094 0.000 0.755 72 L CB -0.358 41.626 42.059 -0.125 0.000 0.904 72 L HN 0.164 nan 8.230 nan 0.000 0.435 73 S N 0.131 115.775 115.700 -0.093 0.000 2.423 73 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 73 S C 1.888 176.448 174.600 -0.066 0.000 1.014 73 S CA 0.999 59.148 58.200 -0.085 0.000 0.965 73 S CB -0.142 63.019 63.200 -0.064 0.000 0.785 73 S HN 0.321 nan 8.310 nan 0.000 0.495 74 L N 0.537 121.730 121.223 -0.050 0.000 2.418 74 L HA 0.118 4.458 4.340 -0.000 0.000 0.218 74 L C 1.877 178.728 176.870 -0.032 0.000 1.125 74 L CA 0.789 55.609 54.840 -0.033 0.000 0.835 74 L CB -0.226 41.821 42.059 -0.020 0.000 0.953 74 L HN 0.129 nan 8.230 nan 0.000 0.454 75 K N 0.192 120.565 120.400 -0.046 0.000 2.444 75 K HA 0.180 4.500 4.320 -0.000 0.000 0.193 75 K C 1.141 177.695 176.600 -0.076 0.000 1.024 75 K CA 0.584 56.847 56.287 -0.039 0.000 1.077 75 K CB 0.370 32.858 32.500 -0.020 0.000 0.833 75 K HN 0.335 nan 8.250 nan 0.000 0.517 76 G N 1.400 110.145 108.800 -0.093 0.000 2.144 76 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 76 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 76 G C -0.078 174.735 174.900 -0.145 0.000 0.988 76 G CA -0.545 44.498 45.100 -0.095 0.000 0.659 76 G HN 0.107 nan 8.290 nan 0.000 0.522 77 I N 2.018 122.460 120.570 -0.214 0.000 2.325 77 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 77 I C -0.235 175.773 176.117 -0.181 0.000 1.019 77 I CA -0.677 60.457 61.300 -0.277 0.000 1.302 77 I CB 0.949 38.643 38.000 -0.510 0.000 1.401 77 I HN 0.008 nan 8.210 nan 0.000 0.485 78 D N 5.943 126.259 120.400 -0.141 0.000 2.506 78 D HA 0.541 5.181 4.640 -0.000 0.000 0.254 78 D C -0.091 176.153 176.300 -0.092 0.000 1.089 78 D CA -0.362 53.579 54.000 -0.099 0.000 1.050 78 D CB 2.340 43.096 40.800 -0.073 0.000 1.221 78 D HN 0.096 nan 8.370 nan 0.000 0.589 79 I N 0.599 121.127 120.570 -0.070 0.000 2.404 79 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 79 I C 0.766 176.853 176.117 -0.050 0.000 0.992 79 I CA -0.529 60.734 61.300 -0.062 0.000 1.149 79 I CB 1.075 39.041 38.000 -0.055 0.000 1.315 79 I HN 0.255 nan 8.210 nan 0.000 0.446 80 G N 2.665 111.436 108.800 -0.049 0.000 2.441 80 G HA2 0.571 4.530 3.960 -0.000 0.000 0.334 80 G HA3 0.571 4.530 3.960 -0.000 0.000 0.334 80 G C 0.447 175.322 174.900 -0.042 0.000 1.161 80 G CA 0.100 45.175 45.100 -0.042 0.000 0.935 80 G HN 0.969 nan 8.290 nan 0.000 0.488 81 G N 0.436 109.213 108.800 -0.038 0.000 2.651 81 G HA2 0.226 4.186 3.960 -0.000 0.000 0.315 81 G HA3 0.226 4.186 3.960 -0.000 0.000 0.315 81 G C 1.357 176.238 174.900 -0.032 0.000 1.258 81 G CA 1.879 46.954 45.100 -0.042 0.000 1.002 81 G HN 2.665 nan 8.290 nan 0.000 0.551 82 G N -3.236 105.540 108.800 -0.040 0.000 2.148 82 G HA2 0.117 4.076 3.960 -0.000 0.000 0.203 82 G HA3 0.117 4.076 3.960 -0.000 0.000 0.203 82 G C 0.229 175.145 174.900 0.026 0.000 0.993 82 G CA 0.705 45.793 45.100 -0.021 0.000 0.661 82 G HN 1.824 nan 8.290 nan 0.000 0.518 83 V N 3.104 123.019 119.914 0.002 0.000 2.353 83 V HA 0.420 4.540 4.120 -0.000 0.000 0.264 83 V C 0.436 176.517 176.094 -0.021 0.000 1.049 83 V CA -0.641 61.681 62.300 0.037 0.000 0.896 83 V CB 1.036 32.805 31.823 -0.091 0.000 1.025 83 V HN 0.272 nan 8.190 nan 0.000 0.475 84 I N 4.203 124.815 120.570 0.070 0.000 2.306 84 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 84 I C 0.287 176.469 176.117 0.109 0.000 1.036 84 I CA -0.640 60.658 61.300 -0.002 0.000 1.221 84 I CB 0.777 38.772 38.000 -0.008 0.000 1.385 84 I HN 0.549 nan 8.210 nan 0.000 0.472 85 D N 4.208 124.647 120.400 0.067 0.000 2.368 85 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 85 D C 1.202 177.600 176.300 0.164 0.000 1.169 85 D CA -0.248 53.820 54.000 0.113 0.000 0.906 85 D CB 1.385 42.226 40.800 0.069 0.000 1.187 85 D HN 0.541 nan 8.370 nan 0.000 0.435 86 E N 0.257 120.550 120.200 0.155 0.000 2.204 86 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 86 E C 0.441 177.097 176.600 0.093 0.000 0.990 86 E CA 0.997 57.479 56.400 0.136 0.000 0.821 86 E CB 0.177 29.962 29.700 0.142 0.000 0.750 86 E HN 0.554 nan 8.360 nan 0.000 0.477 87 D N -1.140 119.308 120.400 0.081 0.000 2.363 87 D HA -0.098 4.542 4.640 -0.000 0.000 0.214 87 D C -0.163 176.194 176.300 0.095 0.000 1.093 87 D CA -0.434 53.599 54.000 0.055 0.000 0.837 87 D CB -0.719 40.086 40.800 0.009 0.000 0.948 87 D HN 0.100 nan 8.370 nan 0.000 0.507 88 Y N 2.074 122.382 120.300 0.013 0.000 2.537 88 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 88 Y C 0.788 176.701 175.900 0.023 0.000 1.066 88 Y CA -0.237 57.873 58.100 0.015 0.000 1.357 88 Y CB 0.625 39.096 38.460 0.018 0.000 1.175 88 Y HN -0.232 nan 8.280 nan 0.000 0.525 89 R N 4.072 124.294 120.500 -0.464 0.000 2.472 89 R HA 0.256 4.596 4.340 -0.000 0.000 0.279 89 R C 0.601 176.608 176.300 -0.488 0.000 0.953 89 R CA 0.349 56.242 56.100 -0.345 0.000 1.088 89 R CB 0.415 30.609 30.300 -0.176 0.000 1.197 89 R HN 0.833 nan 8.270 nan 0.000 0.536 90 G N 0.364 108.515 108.800 -1.080 0.000 2.568 90 G HA2 0.056 4.016 3.960 -0.000 0.000 0.293 90 G HA3 0.056 4.016 3.960 -0.000 0.000 0.293 90 G C -0.225 174.524 174.900 -0.252 0.000 1.347 90 G CA -0.472 44.230 45.100 -0.662 0.000 1.039 90 G HN 0.039 nan 8.290 nan 0.000 0.523 91 N N -0.288 118.431 118.700 0.033 0.000 2.454 91 N HA 0.019 4.759 4.740 -0.000 0.000 0.260 91 N C -0.165 175.532 175.510 0.311 0.000 1.218 91 N CA 0.079 53.228 53.050 0.165 0.000 0.904 91 N CB 0.364 38.941 38.487 0.150 0.000 1.065 91 N HN 0.218 nan 8.380 nan 0.000 0.462 92 I N 2.179 122.900 120.570 0.251 0.000 2.322 92 I HA 0.200 4.369 4.170 -0.000 0.000 0.292 92 I C 1.174 177.360 176.117 0.114 0.000 1.060 92 I CA -0.462 60.962 61.300 0.208 0.000 1.309 92 I CB 0.980 39.068 38.000 0.146 0.000 1.415 92 I HN 0.395 nan 8.210 nan 0.000 0.492 93 G N 5.763 114.602 108.800 0.065 0.000 2.348 93 G HA2 0.523 4.483 3.960 -0.000 0.000 0.312 93 G HA3 0.523 4.483 3.960 -0.000 0.000 0.312 93 G C -0.656 174.230 174.900 -0.023 0.000 1.126 93 G CA -0.336 44.777 45.100 0.023 0.000 0.865 93 G HN 0.340 nan 8.290 nan 0.000 0.474 94 V N 3.881 123.770 119.914 -0.041 0.000 2.350 94 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 94 V C 0.294 176.339 176.094 -0.082 0.000 1.028 94 V CA -0.503 61.760 62.300 -0.061 0.000 0.860 94 V CB 1.111 32.898 31.823 -0.059 0.000 0.990 94 V HN 0.600 nan 8.190 nan 0.000 0.453 95 I N 6.444 126.971 120.570 -0.071 0.000 2.329 95 I HA 0.214 4.383 4.170 -0.000 0.000 0.295 95 I C -0.041 176.033 176.117 -0.072 0.000 1.109 95 I CA 0.176 61.434 61.300 -0.070 0.000 1.297 95 I CB 0.235 38.201 38.000 -0.056 0.000 1.433 95 I HN 0.357 nan 8.210 nan 0.000 0.509 96 L N 7.631 128.806 121.223 -0.081 0.000 2.292 96 L HA 0.490 4.829 4.340 -0.000 0.000 0.284 96 L C -0.199 176.629 176.870 -0.070 0.000 1.065 96 L CA -0.519 54.272 54.840 -0.082 0.000 0.806 96 L CB 1.285 43.302 42.059 -0.069 0.000 1.175 96 L HN 0.500 nan 8.230 nan 0.000 0.431 97 I N 3.250 123.769 120.570 -0.084 0.000 2.355 97 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 97 I C 0.058 176.119 176.117 -0.093 0.000 0.999 97 I CA -0.481 60.778 61.300 -0.068 0.000 1.163 97 I CB 1.410 39.376 38.000 -0.058 0.000 1.316 97 I HN 0.458 nan 8.210 nan 0.000 0.454 98 N N 5.759 124.421 118.700 -0.063 0.000 2.508 98 N HA 0.118 4.858 4.740 -0.000 0.000 0.253 98 N C 0.080 175.561 175.510 -0.048 0.000 1.145 98 N CA 0.121 53.129 53.050 -0.069 0.000 0.973 98 N CB 0.162 38.651 38.487 0.003 0.000 1.305 98 N HN 0.431 nan 8.380 nan 0.000 0.506 99 N N 1.108 119.767 118.700 -0.068 0.000 2.268 99 N HA 0.103 4.842 4.740 -0.000 0.000 0.204 99 N C 0.692 176.180 175.510 -0.038 0.000 1.124 99 N CA -0.076 52.947 53.050 -0.045 0.000 0.838 99 N CB 0.587 39.046 38.487 -0.048 0.000 0.994 99 N HN 0.495 nan 8.380 nan 0.000 0.489 100 G N 0.281 109.058 108.800 -0.039 0.000 2.525 100 G HA2 0.128 4.088 3.960 -0.000 0.000 0.287 100 G HA3 0.128 4.088 3.960 -0.000 0.000 0.287 100 G C 0.919 175.821 174.900 0.004 0.000 1.350 100 G CA -0.201 44.888 45.100 -0.018 0.000 1.039 100 G HN -0.039 nan 8.290 nan 0.000 0.513 101 K N -1.436 118.973 120.400 0.015 0.000 2.352 101 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 101 K C 0.069 176.689 176.600 0.033 0.000 1.038 101 K CA 0.130 56.429 56.287 0.020 0.000 1.023 101 K CB 0.157 32.667 32.500 0.017 0.000 0.840 101 K HN 0.276 nan 8.250 nan 0.000 0.519 102 C N 0.959 120.289 119.300 0.050 0.000 2.707 102 C HA 0.335 4.795 4.460 -0.000 0.000 0.313 102 C C 0.318 175.368 174.990 0.099 0.000 1.209 102 C CA -0.840 58.218 59.018 0.066 0.000 1.635 102 C CB 1.732 29.512 27.740 0.067 0.000 2.206 102 C HN 0.274 nan 8.230 nan 0.000 0.485 103 T N 2.445 117.052 114.554 0.089 0.000 2.891 103 T HA 0.046 4.396 4.350 -0.000 0.000 0.296 103 T C -0.608 174.194 174.700 0.169 0.000 1.025 103 T CA 0.881 63.046 62.100 0.109 0.000 1.149 103 T CB -0.216 68.692 68.868 0.066 0.000 1.007 103 T HN 0.447 nan 8.240 nan 0.000 0.528 104 F N 4.535 124.501 119.950 0.027 0.000 2.411 104 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 104 F C 0.209 176.036 175.800 0.045 0.000 1.123 104 F CA -1.236 56.782 58.000 0.029 0.000 1.044 104 F CB 0.731 39.744 39.000 0.021 0.000 1.135 104 F HN 0.387 nan 8.300 nan 0.000 0.461 105 N N 4.988 123.362 118.700 -0.544 0.000 2.444 105 N HA 0.330 5.070 4.740 -0.000 0.000 0.271 105 N C -1.231 173.946 175.510 -0.556 0.000 1.069 105 N CA -0.136 52.678 53.050 -0.393 0.000 0.965 105 N CB 2.100 40.440 38.487 -0.243 0.000 1.092 105 N HN 0.314 nan 8.380 nan 0.000 0.476 106 V N 3.249 123.048 119.914 -0.191 0.000 2.357 106 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 106 V C 0.013 176.127 176.094 0.035 0.000 1.018 106 V CA -0.990 61.285 62.300 -0.041 0.000 0.841 106 V CB 1.294 33.230 31.823 0.188 0.000 0.991 106 V HN 0.518 nan 8.190 nan 0.000 0.437 107 N N 1.900 120.607 118.700 0.013 0.000 2.456 107 N HA 0.346 5.085 4.740 -0.000 0.000 0.296 107 N C 0.094 175.648 175.510 0.072 0.000 1.102 107 N CA -0.434 52.636 53.050 0.032 0.000 0.924 107 N CB 1.577 40.066 38.487 0.003 0.000 1.186 107 N HN 0.598 nan 8.380 nan 0.000 0.492 108 T N 0.841 115.428 114.554 0.054 0.000 2.822 108 T HA 0.249 4.598 4.350 -0.000 0.000 0.288 108 T C 1.277 176.002 174.700 0.042 0.000 0.991 108 T CA 1.263 63.385 62.100 0.037 0.000 1.176 108 T CB -0.192 68.660 68.868 -0.027 0.000 0.951 108 T HN 0.758 nan 8.240 nan 0.000 0.526 109 G N 3.386 112.236 108.800 0.084 0.000 2.176 109 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 109 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 109 G C -0.267 174.778 174.900 0.241 0.000 0.986 109 G CA -0.454 44.715 45.100 0.114 0.000 0.643 109 G HN 0.674 nan 8.290 nan 0.000 0.522 110 D N 0.671 121.186 120.400 0.192 0.000 2.350 110 D HA 0.417 5.056 4.640 -0.000 0.000 0.249 110 D C 0.999 177.389 176.300 0.150 0.000 1.119 110 D CA -0.114 53.984 54.000 0.163 0.000 0.886 110 D CB 0.501 41.362 40.800 0.101 0.000 1.195 110 D HN 0.265 nan 8.370 nan 0.000 0.437 111 R N 2.353 122.893 120.500 0.067 0.000 2.404 111 R HA 0.137 4.476 4.340 -0.000 0.000 0.315 111 R C 1.046 177.313 176.300 -0.056 0.000 1.032 111 R CA 0.127 56.135 56.100 -0.154 0.000 0.992 111 R CB 0.302 30.513 30.300 -0.148 0.000 0.959 111 R HN 0.575 nan 8.270 nan 0.000 0.428 112 I N -0.935 119.582 120.570 -0.087 0.000 4.032 112 I HA 0.431 4.600 4.170 -0.000 0.000 0.313 112 I C 0.526 176.611 176.117 -0.054 0.000 1.272 112 I CA -0.121 61.172 61.300 -0.012 0.000 1.307 112 I CB 0.627 38.638 38.000 0.018 0.000 1.155 112 I HN 0.442 nan 8.210 nan 0.000 0.431 113 A N 1.500 124.261 122.820 -0.098 0.000 2.506 113 A HA 0.716 5.036 4.320 -0.000 0.000 0.305 113 A C -1.746 175.774 177.584 -0.107 0.000 1.166 113 A CA -0.637 51.346 52.037 -0.090 0.000 0.638 113 A CB 0.950 19.905 19.000 -0.075 0.000 1.336 113 A HN 0.339 nan 8.150 nan 0.000 0.493 114 Q N -0.094 119.658 119.800 -0.080 0.000 2.347 114 Q HA 0.706 5.045 4.340 -0.000 0.000 0.271 114 Q C -1.675 174.297 176.000 -0.046 0.000 1.064 114 Q CA -0.814 54.953 55.803 -0.061 0.000 0.800 114 Q CB 2.146 30.851 28.738 -0.054 0.000 1.304 114 Q HN 0.703 nan 8.270 nan 0.000 0.438 115 L N 3.667 124.882 121.223 -0.014 0.000 2.260 115 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 115 L C -1.337 175.528 176.870 -0.008 0.000 1.057 115 L CA -0.325 54.466 54.840 -0.081 0.000 0.811 115 L CB 0.725 42.691 42.059 -0.156 0.000 1.184 115 L HN 0.692 nan 8.230 nan 0.000 0.429 116 I N 5.762 126.274 120.570 -0.096 0.000 2.339 116 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 116 I C -0.898 175.128 176.117 -0.152 0.000 0.994 116 I CA -0.715 60.576 61.300 -0.015 0.000 1.191 116 I CB 0.808 38.776 38.000 -0.053 0.000 1.343 116 I HN 0.455 nan 8.210 nan 0.000 0.458 117 Y N 5.351 125.613 120.300 -0.064 0.000 2.613 117 Y HA 0.212 4.762 4.550 -0.000 0.000 0.354 117 Y C 0.361 176.168 175.900 -0.155 0.000 1.063 117 Y CA -0.421 57.607 58.100 -0.120 0.000 1.384 117 Y CB -0.068 38.355 38.460 -0.060 0.000 1.199 117 Y HN 0.460 nan 8.280 nan 0.000 0.517 118 Q N 3.790 123.460 119.800 -0.216 0.000 2.303 118 Q HA 0.379 4.719 4.340 -0.000 0.000 0.257 118 Q C -0.239 175.709 176.000 -0.087 0.000 0.941 118 Q CA -0.790 54.891 55.803 -0.204 0.000 0.931 118 Q CB 1.454 29.960 28.738 -0.387 0.000 1.215 118 Q HN 0.585 nan 8.270 nan 0.000 0.437 119 R N 2.600 123.075 120.500 -0.043 0.000 2.489 119 R HA 0.278 4.617 4.340 -0.000 0.000 0.287 119 R C 0.185 176.430 176.300 -0.093 0.000 1.053 119 R CA 0.368 56.433 56.100 -0.058 0.000 1.036 119 R CB 0.149 30.390 30.300 -0.098 0.000 0.966 119 R HN 0.598 nan 8.270 nan 0.000 0.432 120 I N -1.426 119.063 120.570 -0.135 0.000 3.074 120 I HA 0.455 4.625 4.170 -0.000 0.000 0.310 120 I C -1.250 174.653 176.117 -0.357 0.000 1.153 120 I CA -1.365 59.826 61.300 -0.181 0.000 0.993 120 I CB 1.766 39.745 38.000 -0.034 0.000 1.237 120 I HN 0.301 nan 8.210 nan 0.000 0.443 121 Y N 1.907 122.117 120.300 -0.150 0.000 2.361 121 Y HA 0.501 5.051 4.550 -0.001 0.000 0.332 121 Y C -0.888 174.931 175.900 -0.135 0.000 1.101 121 Y CA -0.337 57.682 58.100 -0.134 0.000 1.137 121 Y CB 1.424 39.862 38.460 -0.037 0.000 1.207 121 Y HN 0.334 nan 8.280 nan 0.000 0.463 122 Y N 3.317 123.846 120.300 0.382 0.000 2.960 122 Y HA 0.363 4.912 4.550 -0.001 0.000 0.343 122 Y C -1.967 174.038 175.900 0.176 0.000 1.106 122 Y CA -3.130 55.113 58.100 0.238 0.000 1.221 122 Y CB -0.672 37.922 38.460 0.223 0.000 1.232 122 Y HN 0.386 nan 8.280 nan 0.000 0.577 123 P HA 0.243 nan 4.420 nan 0.000 0.281 123 P C -0.314 177.047 177.300 0.101 0.000 1.249 123 P CA -0.592 62.579 63.100 0.120 0.000 0.810 123 P CB 1.549 33.272 31.700 0.038 0.000 1.008 124 E N 0.735 120.976 120.200 0.068 0.000 2.413 124 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 124 E C -0.334 176.285 176.600 0.032 0.000 1.015 124 E CA -0.095 56.334 56.400 0.048 0.000 0.916 124 E CB 0.414 30.135 29.700 0.035 0.000 0.947 124 E HN 0.366 nan 8.360 nan 0.000 0.440 125 L N 2.684 123.923 121.223 0.028 0.000 2.307 125 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 125 L C 0.012 176.889 176.870 0.012 0.000 1.023 125 L CA -0.323 54.528 54.840 0.019 0.000 0.810 125 L CB 1.387 43.458 42.059 0.020 0.000 1.231 125 L HN 0.527 nan 8.230 nan 0.000 0.423 126 E N 3.530 123.735 120.200 0.008 0.000 2.218 126 E HA 0.166 4.516 4.350 -0.000 0.000 0.263 126 E C -1.135 175.467 176.600 0.003 0.000 0.879 126 E CA -0.575 55.828 56.400 0.005 0.000 0.762 126 E CB 1.890 31.592 29.700 0.003 0.000 1.166 126 E HN 0.545 nan 8.360 nan 0.000 0.415 127 E N 3.783 123.985 120.200 0.003 0.000 2.290 127 E HA 0.218 4.567 4.350 -0.000 0.000 0.277 127 E C -0.261 176.339 176.600 0.001 0.000 1.035 127 E CA -0.383 56.019 56.400 0.002 0.000 0.873 127 E CB 0.902 30.603 29.700 0.002 0.000 1.029 127 E HN 0.377 nan 8.360 nan 0.000 0.419 128 V N 1.265 121.179 119.914 0.000 0.000 3.182 128 V HA 0.335 4.454 4.120 -0.000 0.000 0.311 128 V C 0.497 176.591 176.094 -0.000 0.000 1.221 128 V CA -0.516 61.784 62.300 -0.000 0.000 1.060 128 V CB 1.686 33.508 31.823 -0.001 0.000 1.164 128 V HN 0.776 nan 8.190 nan 0.000 0.466 129 Q N -0.022 119.778 119.800 -0.001 0.000 2.402 129 Q HA 0.381 4.721 4.340 -0.000 0.000 0.231 129 Q C 0.603 176.603 176.000 -0.001 0.000 0.888 129 Q CA 0.655 56.458 55.803 -0.001 0.000 0.938 129 Q CB 1.221 29.959 28.738 -0.001 0.000 1.086 129 Q HN 0.829 nan 8.270 nan 0.000 0.543 130 S N -0.322 115.377 115.700 -0.001 0.000 2.536 130 S HA 0.530 4.999 4.470 -0.000 0.000 0.271 130 S C -1.024 173.575 174.600 -0.002 0.000 1.134 130 S CA -0.688 57.511 58.200 -0.001 0.000 0.897 130 S CB 0.812 64.011 63.200 -0.001 0.000 1.094 130 S HN 0.150 nan 8.310 nan 0.000 0.473 131 L N 0.000 121.222 121.223 -0.002 0.000 2.949 131 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 131 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 131 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502