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 1wvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKKGVLK KLRAVENELH 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 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 2 V N 3.748 123.638 119.914 -0.041 0.000 2.733 2 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 2 V C -0.213 175.849 176.094 -0.055 0.000 1.084 2 V CA -0.939 61.334 62.300 -0.045 0.000 0.905 2 V CB 2.736 34.528 31.823 -0.052 0.000 1.010 2 V HN 0.567 nan 8.190 nan 0.000 0.424 3 K N 2.968 123.340 120.400 -0.045 0.000 2.268 3 K HA 0.470 4.789 4.320 -0.000 0.000 0.276 3 K C -0.470 176.105 176.600 -0.040 0.000 1.080 3 K CA -0.377 55.882 56.287 -0.047 0.000 0.910 3 K CB 1.921 34.397 32.500 -0.041 0.000 1.163 3 K HN 0.527 nan 8.250 nan 0.000 0.465 4 V N 3.972 123.856 119.914 -0.049 0.000 2.508 4 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 4 V C -0.271 175.884 176.094 0.103 0.000 1.041 4 V CA -0.122 62.173 62.300 -0.009 0.000 1.016 4 V CB 0.699 32.454 31.823 -0.114 0.000 0.984 4 V HN 0.660 nan 8.190 nan 0.000 0.478 5 K N 6.999 127.456 120.400 0.096 0.000 2.185 5 K HA 0.638 4.958 4.320 -0.000 0.000 0.269 5 K C -1.011 175.707 176.600 0.197 0.000 0.987 5 K CA -0.569 55.751 56.287 0.054 0.000 0.865 5 K CB 1.052 33.548 32.500 -0.007 0.000 1.090 5 K HN 0.762 nan 8.250 nan 0.000 0.450 6 F N 0.304 120.273 119.950 0.032 0.000 2.715 6 F HA 0.511 5.037 4.527 -0.000 0.000 0.318 6 F C -1.556 174.281 175.800 0.060 0.000 1.141 6 F CA -1.267 56.767 58.000 0.057 0.000 0.950 6 F CB 1.179 40.239 39.000 0.100 0.000 1.374 6 F HN 0.279 nan 8.300 nan 0.000 0.477 7 K N 1.402 121.972 120.400 0.282 0.000 2.450 7 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 7 K C -2.427 174.373 176.600 0.333 0.000 0.953 7 K CA -0.653 55.733 56.287 0.165 0.000 0.844 7 K CB 1.270 33.826 32.500 0.094 0.000 1.103 7 K HN 0.776 nan 8.250 nan 0.000 0.429 8 Y N 3.428 123.825 120.300 0.162 0.000 2.350 8 Y HA 0.214 4.764 4.550 -0.000 0.000 0.338 8 Y C -0.430 175.528 175.900 0.096 0.000 0.961 8 Y CA -0.508 57.703 58.100 0.186 0.000 1.100 8 Y CB 1.293 39.953 38.460 0.332 0.000 1.179 8 Y HN 0.714 nan 8.280 nan 0.000 0.454 9 K N 4.423 124.636 120.400 -0.311 0.000 3.071 9 K HA -0.262 4.058 4.320 -0.000 0.000 0.262 9 K C 0.951 177.518 176.600 -0.056 0.000 0.977 9 K CA 0.986 57.151 56.287 -0.204 0.000 0.721 9 K CB -1.529 30.869 32.500 -0.170 0.000 1.293 9 K HN 1.280 nan 8.250 nan 0.000 0.475 10 G N -0.173 108.607 108.800 -0.033 0.000 2.245 10 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 10 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 10 G C -0.169 174.734 174.900 0.006 0.000 0.985 10 G CA 0.812 45.906 45.100 -0.009 0.000 0.625 10 G HN 0.544 nan 8.290 nan 0.000 0.536 11 E N 1.585 121.801 120.200 0.027 0.000 2.130 11 E HA 0.347 4.697 4.350 -0.000 0.000 0.284 11 E C -0.262 176.324 176.600 -0.024 0.000 1.018 11 E CA -0.550 55.859 56.400 0.016 0.000 0.817 11 E CB 0.740 30.467 29.700 0.045 0.000 1.078 11 E HN 0.276 nan 8.360 nan 0.000 0.396 12 E N 4.159 124.327 120.200 -0.054 0.000 2.168 12 E HA -0.001 4.349 4.350 -0.000 0.000 0.254 12 E C -0.037 176.440 176.600 -0.204 0.000 1.228 12 E CA 0.403 56.738 56.400 -0.108 0.000 0.956 12 E CB 0.125 29.781 29.700 -0.074 0.000 1.031 12 E HN 0.232 nan 8.360 nan 0.000 0.441 13 K N 1.618 121.767 120.400 -0.419 0.000 2.209 13 K HA 0.415 4.735 4.320 -0.000 0.000 0.238 13 K C 0.150 176.330 176.600 -0.701 0.000 1.028 13 K CA -0.571 55.341 56.287 -0.625 0.000 0.935 13 K CB 1.254 33.153 32.500 -1.001 0.000 1.162 13 K HN 0.411 nan 8.250 nan 0.000 0.485 14 E N 0.767 120.646 120.200 -0.536 0.000 2.539 14 E HA 0.133 4.483 4.350 -0.000 0.000 0.332 14 E C -2.096 174.410 176.600 -0.157 0.000 0.910 14 E CA -0.320 55.908 56.400 -0.286 0.000 0.785 14 E CB 1.263 30.862 29.700 -0.168 0.000 1.406 14 E HN 0.242 nan 8.360 nan 0.000 0.391 15 V N 3.382 123.254 119.914 -0.070 0.000 2.628 15 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 15 V C -0.720 175.331 176.094 -0.072 0.000 1.045 15 V CA -0.585 61.668 62.300 -0.080 0.000 0.905 15 V CB 1.827 33.516 31.823 -0.223 0.000 0.997 15 V HN 0.795 nan 8.190 nan 0.000 0.436 16 D N 3.899 124.271 120.400 -0.048 0.000 2.425 16 D HA 0.069 4.709 4.640 -0.000 0.000 0.247 16 D C 1.453 177.708 176.300 -0.075 0.000 1.147 16 D CA 0.724 54.694 54.000 -0.049 0.000 0.879 16 D CB 1.886 42.674 40.800 -0.020 0.000 1.179 16 D HN 0.842 nan 8.370 nan 0.000 0.456 17 T N 0.439 114.930 114.554 -0.106 0.000 2.918 17 T HA -0.228 4.122 4.350 -0.000 0.000 0.271 17 T C 1.740 176.390 174.700 -0.082 0.000 1.104 17 T CA 1.442 63.458 62.100 -0.141 0.000 1.114 17 T CB -0.464 68.323 68.868 -0.136 0.000 0.855 17 T HN 0.370 nan 8.240 nan 0.000 0.518 18 S N 1.745 117.419 115.700 -0.043 0.000 2.428 18 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 18 S C 1.891 176.498 174.600 0.010 0.000 1.014 18 S CA 0.235 58.426 58.200 -0.015 0.000 0.957 18 S CB -0.356 62.840 63.200 -0.006 0.000 0.784 18 S HN 0.596 nan 8.310 nan 0.000 0.499 19 K N 0.594 121.010 120.400 0.027 0.000 2.418 19 K HA 0.200 4.519 4.320 -0.000 0.000 0.195 19 K C 0.068 176.740 176.600 0.121 0.000 1.035 19 K CA -0.017 56.322 56.287 0.086 0.000 1.003 19 K CB -0.169 32.415 32.500 0.141 0.000 0.793 19 K HN 0.384 nan 8.250 nan 0.000 0.494 20 I N 2.704 123.309 120.570 0.057 0.000 2.741 20 I HA -0.111 4.059 4.170 -0.000 0.000 0.288 20 I C 1.253 177.427 176.117 0.095 0.000 1.192 20 I CA 0.926 62.267 61.300 0.067 0.000 1.426 20 I CB 0.366 38.321 38.000 -0.075 0.000 1.367 20 I HN 0.128 nan 8.210 nan 0.000 0.563 21 K N 4.818 125.307 120.400 0.148 0.000 2.276 21 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 21 K C 0.609 177.294 176.600 0.141 0.000 1.052 21 K CA 0.393 56.752 56.287 0.121 0.000 0.984 21 K CB 0.656 33.222 32.500 0.111 0.000 0.836 21 K HN 0.450 nan 8.250 nan 0.000 0.490 22 K N 0.887 121.415 120.400 0.213 0.000 2.557 22 K HA 0.278 4.598 4.320 -0.000 0.000 0.261 22 K C -1.951 174.865 176.600 0.359 0.000 0.932 22 K CA -0.478 55.975 56.287 0.277 0.000 0.829 22 K CB 2.261 34.950 32.500 0.315 0.000 1.358 22 K HN -0.209 nan 8.250 nan 0.000 0.430 23 V N 3.346 123.448 119.914 0.314 0.000 2.709 23 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 23 V C -1.313 174.971 176.094 0.317 0.000 1.062 23 V CA -0.608 61.806 62.300 0.189 0.000 0.901 23 V CB 1.296 33.154 31.823 0.058 0.000 1.003 23 V HN 0.908 nan 8.190 nan 0.000 0.425 24 W N 2.824 124.162 121.300 0.063 0.000 3.075 24 W HA 0.809 5.469 4.660 -0.000 0.000 0.334 24 W C -1.067 175.472 176.519 0.033 0.000 1.243 24 W CA -1.086 56.281 57.345 0.035 0.000 1.170 24 W CB 1.430 30.903 29.460 0.022 0.000 1.452 24 W HN 0.564 nan 8.180 nan 0.000 0.572 25 R N 1.584 122.195 120.500 0.185 0.000 2.460 25 R HA 0.675 5.015 4.340 -0.000 0.000 0.303 25 R C -1.749 174.638 176.300 0.144 0.000 0.968 25 R CA -0.712 55.430 56.100 0.071 0.000 0.889 25 R CB 1.800 32.138 30.300 0.063 0.000 1.123 25 R HN 0.632 nan 8.270 nan 0.000 0.455 26 V N 5.181 125.138 119.914 0.070 0.000 2.380 26 V HA 0.389 4.509 4.120 -0.000 0.000 0.268 26 V C 0.830 176.952 176.094 0.046 0.000 1.008 26 V CA 0.132 62.491 62.300 0.098 0.000 0.823 26 V CB 0.369 32.261 31.823 0.114 0.000 1.053 26 V HN 1.192 nan 8.190 nan 0.000 0.446 27 G N 4.595 113.422 108.800 0.045 0.000 2.536 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 27 G C 0.583 175.493 174.900 0.017 0.000 1.152 27 G CA 0.537 45.654 45.100 0.028 0.000 0.970 27 G HN 0.570 nan 8.290 nan 0.000 0.549 28 K N 0.258 120.664 120.400 0.010 0.000 2.387 28 K HA 0.348 4.667 4.320 -0.000 0.000 0.198 28 K C 1.084 177.679 176.600 -0.007 0.000 1.022 28 K CA -0.017 56.272 56.287 0.003 0.000 1.128 28 K CB 0.403 32.906 32.500 0.005 0.000 0.853 28 K HN 0.476 nan 8.250 nan 0.000 0.523 29 M N 1.515 121.106 119.600 -0.015 0.000 2.318 29 M HA 0.217 4.696 4.480 -0.000 0.000 0.347 29 M C -1.110 175.141 176.300 -0.082 0.000 1.175 29 M CA -0.578 54.697 55.300 -0.043 0.000 1.075 29 M CB 1.386 33.959 32.600 -0.045 0.000 1.614 29 M HN -0.270 nan 8.290 nan 0.000 0.456 30 V N 3.878 123.727 119.914 -0.108 0.000 2.378 30 V HA 0.420 4.540 4.120 -0.000 0.000 0.288 30 V C -0.364 175.561 176.094 -0.282 0.000 1.016 30 V CA -0.464 61.745 62.300 -0.151 0.000 0.840 30 V CB 1.416 33.207 31.823 -0.052 0.000 0.994 30 V HN 0.966 nan 8.190 nan 0.000 0.431 31 S N 4.814 120.131 115.700 -0.640 0.000 2.681 31 S HA 0.962 5.432 4.470 -0.000 0.000 0.299 31 S C -0.733 173.184 174.600 -1.138 0.000 1.113 31 S CA -0.449 57.138 58.200 -1.023 0.000 1.013 31 S CB 1.559 64.005 63.200 -1.258 0.000 1.076 31 S HN 0.697 nan 8.310 nan 0.000 0.534 32 F N -1.410 117.983 119.950 -0.927 0.000 2.725 32 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 32 F C -0.629 175.067 175.800 -0.173 0.000 1.132 32 F CA -1.094 56.574 58.000 -0.554 0.000 0.957 32 F CB 0.624 39.420 39.000 -0.339 0.000 1.286 32 F HN 0.502 nan 8.300 nan 0.000 0.440 33 T N 0.147 114.896 114.554 0.324 0.000 2.855 33 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 33 T C -1.104 173.830 174.700 0.390 0.000 1.007 33 T CA -0.475 61.798 62.100 0.289 0.000 1.009 33 T CB 1.702 70.712 68.868 0.237 0.000 0.983 33 T HN 1.036 nan 8.240 nan 0.000 0.455 34 Y N -0.286 120.100 120.300 0.143 0.000 2.693 34 Y HA 0.766 5.316 4.550 -0.000 0.000 0.331 34 Y C -0.624 175.324 175.900 0.080 0.000 1.092 34 Y CA -2.022 56.151 58.100 0.122 0.000 1.131 34 Y CB 0.423 38.975 38.460 0.154 0.000 1.318 34 Y HN 0.582 nan 8.280 nan 0.000 0.510 35 D N 0.911 121.403 120.400 0.153 0.000 2.441 35 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 35 D C -0.764 175.558 176.300 0.038 0.000 1.156 35 D CA -0.096 53.923 54.000 0.032 0.000 0.896 35 D CB 0.005 40.846 40.800 0.068 0.000 1.028 35 D HN 0.594 nan 8.370 nan 0.000 0.509 36 D N 3.827 124.132 120.400 -0.157 0.000 2.982 36 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 36 D C -0.217 176.088 176.300 0.009 0.000 1.168 36 D CA -0.007 53.953 54.000 -0.067 0.000 0.947 36 D CB -0.885 39.780 40.800 -0.225 0.000 1.147 36 D HN 0.413 nan 8.370 nan 0.000 0.450 37 N N 0.757 119.482 118.700 0.042 0.000 2.648 37 N HA -0.220 4.519 4.740 -0.000 0.000 0.265 37 N C 0.896 176.413 175.510 0.012 0.000 1.100 37 N CA 1.229 54.300 53.050 0.034 0.000 0.715 37 N CB -1.097 37.415 38.487 0.041 0.000 0.881 37 N HN 0.603 nan 8.380 nan 0.000 0.548 38 G N 0.371 109.174 108.800 0.005 0.000 3.586 38 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.212 38 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.212 38 G C -0.113 174.775 174.900 -0.019 0.000 1.411 38 G CA 0.628 45.726 45.100 -0.003 0.000 0.898 38 G HN 0.733 nan 8.290 nan 0.000 0.575 39 K N 1.532 121.912 120.400 -0.033 0.000 2.098 39 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 39 K C -0.572 175.962 176.600 -0.110 0.000 0.999 39 K CA -0.314 55.940 56.287 -0.055 0.000 0.924 39 K CB 0.591 33.064 32.500 -0.045 0.000 1.028 39 K HN 0.160 nan 8.250 nan 0.000 0.466 40 T N 1.215 115.700 114.554 -0.114 0.000 2.779 40 T HA 0.305 4.654 4.350 -0.000 0.000 0.296 40 T C 0.215 174.738 174.700 -0.295 0.000 0.938 40 T CA -0.125 61.872 62.100 -0.172 0.000 1.119 40 T CB 0.542 69.356 68.868 -0.090 0.000 0.891 40 T HN 0.636 nan 8.240 nan 0.000 0.526 41 G N 3.242 111.657 108.800 -0.641 0.000 2.471 41 G HA2 0.723 4.683 3.960 -0.000 0.000 0.332 41 G HA3 0.723 4.683 3.960 -0.000 0.000 0.332 41 G C -0.690 173.809 174.900 -0.669 0.000 1.176 41 G CA -0.829 43.679 45.100 -0.987 0.000 0.949 41 G HN 0.603 nan 8.290 nan 0.000 0.488 42 R N -0.990 119.327 120.500 -0.304 0.000 2.867 42 R HA 0.787 5.127 4.340 -0.000 0.000 0.268 42 R C -0.542 175.358 176.300 -0.668 0.000 1.014 42 R CA -0.789 55.118 56.100 -0.322 0.000 0.946 42 R CB 2.590 32.684 30.300 -0.343 0.000 1.208 42 R HN 0.908 nan 8.270 nan 0.000 0.477 43 G N -0.389 107.742 108.800 -1.115 0.000 2.519 43 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 43 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 43 G C -2.055 171.743 174.900 -1.837 0.000 1.507 43 G CA -0.269 43.860 45.100 -1.618 0.000 0.806 43 G HN 0.663 nan 8.290 nan 0.000 0.523 44 A N -0.566 121.634 122.820 -1.032 0.000 2.517 44 A HA 0.964 5.284 4.320 -0.000 0.000 0.297 44 A C -0.469 177.012 177.584 -0.172 0.000 1.050 44 A CA -0.078 51.609 52.037 -0.582 0.000 0.694 44 A CB 1.587 20.375 19.000 -0.353 0.000 1.277 44 A HN 2.323 nan 8.150 nan 0.000 0.400 45 V N -0.265 119.630 119.914 -0.031 0.000 3.102 45 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 45 V C 0.142 176.245 176.094 0.016 0.000 1.135 45 V CA -0.295 62.039 62.300 0.057 0.000 1.022 45 V CB 1.574 33.470 31.823 0.122 0.000 1.056 45 V HN 1.630 nan 8.190 nan 0.000 0.436 46 S N -0.102 115.612 115.700 0.023 0.000 2.545 46 S HA 0.277 4.747 4.470 -0.000 0.000 0.275 46 S C 0.892 175.496 174.600 0.006 0.000 1.299 46 S CA 0.465 58.669 58.200 0.008 0.000 1.048 46 S CB 1.032 64.239 63.200 0.012 0.000 0.938 46 S HN 1.096 nan 8.310 nan 0.000 0.496 47 E N 2.431 122.629 120.200 -0.003 0.000 2.233 47 E HA -0.351 3.999 4.350 -0.000 0.000 0.210 47 E C 1.808 178.407 176.600 -0.001 0.000 1.046 47 E CA 1.958 58.355 56.400 -0.005 0.000 0.844 47 E CB -0.188 29.510 29.700 -0.004 0.000 0.741 47 E HN 0.843 nan 8.360 nan 0.000 0.465 48 K N -0.135 120.267 120.400 0.003 0.000 2.113 48 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 48 K C 0.867 177.470 176.600 0.006 0.000 1.047 48 K CA 2.009 58.299 56.287 0.004 0.000 0.928 48 K CB 0.056 32.560 32.500 0.007 0.000 0.716 48 K HN 0.186 nan 8.250 nan 0.000 0.446 49 D N -0.286 120.121 120.400 0.012 0.000 2.349 49 D HA 0.098 4.737 4.640 -0.000 0.000 0.214 49 D C -0.228 176.077 176.300 0.008 0.000 1.063 49 D CA 0.143 54.152 54.000 0.015 0.000 0.847 49 D CB 0.367 41.186 40.800 0.032 0.000 0.933 49 D HN 0.229 nan 8.370 nan 0.000 0.513 50 A N 2.798 125.617 122.820 -0.001 0.000 2.522 50 A HA 0.301 4.621 4.320 -0.000 0.000 0.256 50 A C -1.947 175.619 177.584 -0.031 0.000 1.086 50 A CA -0.836 51.188 52.037 -0.021 0.000 0.763 50 A CB -0.117 18.866 19.000 -0.028 0.000 1.024 50 A HN -0.024 nan 8.150 nan 0.000 0.502 51 P HA 0.082 nan 4.420 nan 0.000 0.271 51 P C 0.424 177.697 177.300 -0.045 0.000 1.218 51 P CA -0.281 62.793 63.100 -0.042 0.000 0.780 51 P CB 0.923 32.591 31.700 -0.053 0.000 0.901 52 K N 2.623 123.003 120.400 -0.033 0.000 2.127 52 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 52 K C 1.910 178.488 176.600 -0.037 0.000 1.047 52 K CA 2.034 58.303 56.287 -0.030 0.000 0.927 52 K CB -0.438 32.049 32.500 -0.022 0.000 0.716 52 K HN 0.457 nan 8.250 nan 0.000 0.450 53 E N -0.293 119.880 120.200 -0.045 0.000 2.058 53 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 53 E C 1.903 178.463 176.600 -0.067 0.000 0.997 53 E CA 1.373 57.743 56.400 -0.051 0.000 0.801 53 E CB -0.160 29.506 29.700 -0.056 0.000 0.746 53 E HN 0.324 nan 8.360 nan 0.000 0.450 54 L N 0.714 121.880 121.223 -0.095 0.000 2.017 54 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 54 L C 2.123 178.943 176.870 -0.082 0.000 1.073 54 L CA 1.381 56.144 54.840 -0.129 0.000 0.745 54 L CB -0.523 41.418 42.059 -0.195 0.000 0.894 54 L HN 0.172 nan 8.230 nan 0.000 0.432 55 L N -0.161 121.026 121.223 -0.060 0.000 2.187 55 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 55 L C 2.161 179.017 176.870 -0.024 0.000 1.100 55 L CA 1.442 56.260 54.840 -0.036 0.000 0.765 55 L CB -1.356 40.686 42.059 -0.027 0.000 0.904 55 L HN 0.362 nan 8.230 nan 0.000 0.437 56 D N -1.358 119.026 120.400 -0.027 0.000 2.149 56 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 56 D C 2.341 178.634 176.300 -0.012 0.000 0.972 56 D CA 0.922 54.912 54.000 -0.017 0.000 0.835 56 D CB 0.003 40.791 40.800 -0.019 0.000 0.966 56 D HN 0.291 nan 8.370 nan 0.000 0.476 57 M N 0.041 119.629 119.600 -0.020 0.000 2.086 57 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 57 M C 2.139 178.446 176.300 0.011 0.000 1.067 57 M CA 0.891 56.186 55.300 -0.009 0.000 1.116 57 M CB -0.228 32.357 32.600 -0.025 0.000 1.348 57 M HN 0.035 nan 8.290 nan 0.000 0.407 58 L N 0.946 122.173 121.223 0.006 0.000 2.042 58 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 58 L C 2.477 179.365 176.870 0.030 0.000 1.076 58 L CA 2.207 57.064 54.840 0.028 0.000 0.749 58 L CB -1.024 41.043 42.059 0.013 0.000 0.893 58 L HN 0.221 nan 8.230 nan 0.000 0.432 59 A N -0.856 121.974 122.820 0.015 0.000 2.067 59 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 59 A C 2.419 180.014 177.584 0.018 0.000 1.158 59 A CA 1.394 53.441 52.037 0.016 0.000 0.661 59 A CB -0.478 18.527 19.000 0.007 0.000 0.801 59 A HN 0.516 nan 8.150 nan 0.000 0.452 60 R N -0.824 119.687 120.500 0.018 0.000 2.093 60 R HA 0.064 4.404 4.340 -0.000 0.000 0.224 60 R C 2.500 178.816 176.300 0.026 0.000 1.101 60 R CA 0.959 57.069 56.100 0.018 0.000 0.979 60 R CB -0.309 30.000 30.300 0.015 0.000 0.877 60 R HN 0.488 nan 8.270 nan 0.000 0.441 61 A N 1.469 124.311 122.820 0.038 0.000 1.877 61 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 61 A C 1.868 179.478 177.584 0.044 0.000 1.186 61 A CA 1.346 53.412 52.037 0.049 0.000 0.620 61 A CB -0.311 18.735 19.000 0.077 0.000 0.822 61 A HN 0.287 nan 8.150 nan 0.000 0.443 62 E N -0.807 119.420 120.200 0.045 0.000 2.072 62 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 62 E C 2.301 178.917 176.600 0.027 0.000 0.985 62 E CA 1.027 57.451 56.400 0.039 0.000 0.801 62 E CB -0.214 29.511 29.700 0.040 0.000 0.750 62 E HN 0.564 nan 8.360 nan 0.000 0.452 63 R N 0.935 121.448 120.500 0.023 0.000 2.117 63 R HA -0.228 4.112 4.340 -0.000 0.000 0.243 63 R C 2.091 178.400 176.300 0.015 0.000 1.143 63 R CA 1.650 57.760 56.100 0.016 0.000 0.968 63 R CB 0.048 30.356 30.300 0.013 0.000 0.863 63 R HN 0.011 nan 8.270 nan 0.000 0.444 64 E N 0.361 120.571 120.200 0.017 0.000 2.033 64 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 64 E C 1.600 178.208 176.600 0.013 0.000 0.979 64 E CA 1.387 57.795 56.400 0.014 0.000 0.802 64 E CB 0.146 29.855 29.700 0.015 0.000 0.763 64 E HN 0.188 nan 8.360 nan 0.000 0.449 65 K N 0.184 120.594 120.400 0.017 0.000 2.281 65 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 65 K C 1.557 178.165 176.600 0.013 0.000 1.046 65 K CA 0.904 57.200 56.287 0.015 0.000 0.938 65 K CB 0.073 32.586 32.500 0.021 0.000 0.737 65 K HN -0.052 nan 8.250 nan 0.000 0.458 66 K N -0.477 119.931 120.400 0.014 0.000 2.365 66 K HA 0.026 4.346 4.320 -0.000 0.000 0.197 66 K C 1.968 178.573 176.600 0.009 0.000 1.042 66 K CA 0.704 56.998 56.287 0.012 0.000 0.987 66 K CB 0.136 32.644 32.500 0.013 0.000 0.779 66 K HN 0.249 nan 8.250 nan 0.000 0.484 67 G N 0.926 109.731 108.800 0.008 0.000 2.411 67 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.213 67 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.213 67 G C 1.539 176.442 174.900 0.004 0.000 1.166 67 G CA 0.562 45.665 45.100 0.005 0.000 0.802 67 G HN 0.179 nan 8.290 nan 0.000 0.533 68 V N 0.780 120.696 119.914 0.004 0.000 2.358 68 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 68 V C 2.568 178.663 176.094 0.002 0.000 1.047 68 V CA 1.971 64.273 62.300 0.002 0.000 1.035 68 V CB -0.234 31.590 31.823 0.001 0.000 0.658 68 V HN 0.235 nan 8.190 nan 0.000 0.452 69 L N 0.898 122.123 121.223 0.003 0.000 2.187 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 69 L C 2.384 179.255 176.870 0.003 0.000 1.100 69 L CA 2.613 57.456 54.840 0.004 0.000 0.765 69 L CB -1.076 40.987 42.059 0.006 0.000 0.904 69 L HN 0.506 nan 8.230 nan 0.000 0.437 70 K N -0.577 119.825 120.400 0.003 0.000 2.062 70 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 70 K C 2.090 178.690 176.600 0.000 0.000 1.051 70 K CA 1.266 57.554 56.287 0.002 0.000 0.941 70 K CB -0.012 32.490 32.500 0.002 0.000 0.719 70 K HN 0.293 nan 8.250 nan 0.000 0.440 71 K N 0.582 120.982 120.400 -0.000 0.000 2.097 71 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 71 K C 2.110 178.709 176.600 -0.002 0.000 1.050 71 K CA 1.225 57.511 56.287 -0.001 0.000 0.938 71 K CB -0.044 32.456 32.500 -0.002 0.000 0.718 71 K HN 0.147 nan 8.250 nan 0.000 0.442 72 L N 0.237 121.460 121.223 -0.001 0.000 2.027 72 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 72 L C 2.509 179.380 176.870 0.000 0.000 1.074 72 L CA 0.925 55.764 54.840 -0.001 0.000 0.745 72 L CB -0.320 41.739 42.059 -0.000 0.000 0.898 72 L HN 0.069 nan 8.230 nan 0.000 0.433 73 R N 0.633 121.133 120.500 0.001 0.000 2.249 73 R HA -0.113 4.226 4.340 -0.000 0.000 0.230 73 R C 1.916 178.216 176.300 0.000 0.000 1.121 73 R CA 1.257 57.358 56.100 0.001 0.000 0.997 73 R CB -0.347 29.954 30.300 0.002 0.000 0.867 73 R HN 0.385 nan 8.270 nan 0.000 0.465 74 A N -0.228 122.591 122.820 -0.002 0.000 1.838 74 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 74 A C 2.063 179.644 177.584 -0.005 0.000 1.273 74 A CA 1.270 53.305 52.037 -0.004 0.000 0.602 74 A CB -1.285 17.712 19.000 -0.005 0.000 0.934 74 A HN 0.310 nan 8.150 nan 0.000 0.461 75 V N -0.257 119.654 119.914 -0.005 0.000 2.909 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.265 75 V C 1.750 177.843 176.094 -0.002 0.000 1.128 75 V CA 2.888 65.185 62.300 -0.005 0.000 1.149 75 V CB -0.905 30.916 31.823 -0.004 0.000 0.725 75 V HN 0.729 nan 8.190 nan 0.000 0.511 76 E N 0.881 121.081 120.200 -0.000 0.000 2.021 76 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 76 E C 2.065 178.668 176.600 0.005 0.000 0.971 76 E CA 0.930 57.332 56.400 0.004 0.000 0.825 76 E CB -0.212 29.491 29.700 0.004 0.000 0.788 76 E HN 0.642 nan 8.360 nan 0.000 0.460 77 N N 1.407 120.108 118.700 0.003 0.000 2.247 77 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 77 N C 0.250 175.760 175.510 0.001 0.000 1.009 77 N CA 1.088 54.140 53.050 0.003 0.000 0.872 77 N CB -0.283 38.205 38.487 0.001 0.000 0.980 77 N HN 0.384 nan 8.380 nan 0.000 0.436 78 E N 1.243 121.439 120.200 -0.007 0.000 2.705 78 E HA 0.061 4.411 4.350 -0.000 0.000 0.272 78 E C 0.996 177.591 176.600 -0.008 0.000 1.528 78 E CA -0.255 56.133 56.400 -0.021 0.000 1.750 78 E CB -0.184 29.499 29.700 -0.029 0.000 1.439 78 E HN 0.344 nan 8.360 nan 0.000 0.449 79 L N 0.016 121.250 121.223 0.018 0.000 1.841 79 L HA -0.039 4.301 4.340 -0.000 0.000 0.236 79 L C 1.234 178.183 176.870 0.133 0.000 1.083 79 L CA 1.184 56.057 54.840 0.055 0.000 0.910 79 L CB -0.497 41.594 42.059 0.053 0.000 0.915 79 L HN 0.515 nan 8.230 nan 0.000 0.454 80 H N 0.000 119.070 119.070 -0.000 0.000 2.539 80 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 80 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 80 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 80 H HN 0.000 nan 8.280 nan 0.000 0.496