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 1wd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 -0.029 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 V N 1.838 121.730 119.914 -0.037 0.000 2.614 2 V HA 0.446 4.565 4.120 -0.003 0.000 0.291 2 V C 0.244 176.303 176.094 -0.058 0.000 1.049 2 V CA -0.044 62.229 62.300 -0.046 0.000 1.038 2 V CB 0.752 32.544 31.823 -0.052 0.000 0.980 2 V HN 0.716 nan 8.190 nan 0.000 0.481 3 K N 2.766 123.133 120.400 -0.056 0.000 2.395 3 K HA 0.769 5.087 4.320 -0.003 0.000 0.247 3 K C -1.383 175.181 176.600 -0.060 0.000 0.973 3 K CA -0.800 55.450 56.287 -0.061 0.000 0.828 3 K CB 2.727 35.202 32.500 -0.041 0.000 1.272 3 K HN 0.433 nan 8.250 nan 0.000 0.439 4 V N 1.921 121.802 119.914 -0.056 0.000 2.487 4 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 4 V C -1.314 174.867 176.094 0.145 0.000 1.028 4 V CA -0.632 61.663 62.300 -0.009 0.000 0.860 4 V CB 1.301 33.019 31.823 -0.176 0.000 0.991 4 V HN 0.561 nan 8.190 nan 0.000 0.427 5 K N 7.202 127.677 120.400 0.125 0.000 2.234 5 K HA 0.522 4.840 4.320 -0.003 0.000 0.277 5 K C -1.024 175.708 176.600 0.219 0.000 1.038 5 K CA -0.070 56.263 56.287 0.077 0.000 0.888 5 K CB 1.391 33.898 32.500 0.013 0.000 1.091 5 K HN 0.711 nan 8.250 nan 0.000 0.467 6 F N -0.508 119.487 119.950 0.075 0.000 2.664 6 F HA 0.542 5.069 4.527 0.000 0.000 0.317 6 F C -0.341 175.526 175.800 0.112 0.000 1.108 6 F CA -1.425 56.642 58.000 0.113 0.000 0.957 6 F CB 0.851 39.968 39.000 0.194 0.000 1.365 6 F HN -0.014 nan 8.300 nan 0.000 0.475 7 K N 0.867 121.419 120.400 0.254 0.000 2.143 7 K HA 0.394 4.712 4.320 -0.003 0.000 0.272 7 K C -2.040 174.751 176.600 0.318 0.000 1.001 7 K CA -0.642 55.733 56.287 0.146 0.000 0.915 7 K CB 1.658 34.207 32.500 0.082 0.000 1.047 7 K HN 0.836 nan 8.250 nan 0.000 0.458 8 Y N 1.556 121.875 120.300 0.032 0.000 2.323 8 Y HA 0.065 4.613 4.550 -0.004 0.000 0.322 8 Y C -0.646 175.277 175.900 0.038 0.000 1.133 8 Y CA -0.594 57.559 58.100 0.088 0.000 1.093 8 Y CB 0.946 39.499 38.460 0.155 0.000 1.203 8 Y HN 0.636 nan 8.280 nan 0.000 0.427 9 K N 4.138 124.279 120.400 -0.430 0.000 3.148 9 K HA -0.239 4.080 4.320 -0.003 0.000 0.267 9 K C 0.881 177.426 176.600 -0.092 0.000 0.996 9 K CA 1.191 57.341 56.287 -0.229 0.000 0.737 9 K CB -1.476 30.946 32.500 -0.131 0.000 1.308 9 K HN 1.394 nan 8.250 nan 0.000 0.470 10 G N 0.055 108.806 108.800 -0.082 0.000 2.179 10 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.260 10 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.260 10 G C -0.156 174.730 174.900 -0.024 0.000 0.977 10 G CA 0.976 46.050 45.100 -0.042 0.000 0.641 10 G HN 0.687 nan 8.290 nan 0.000 0.533 11 E N 0.100 120.291 120.200 -0.015 0.000 2.288 11 E HA 0.668 5.016 4.350 -0.003 0.000 0.268 11 E C -0.708 175.866 176.600 -0.043 0.000 0.885 11 E CA -1.196 55.192 56.400 -0.019 0.000 0.767 11 E CB 1.613 31.307 29.700 -0.009 0.000 1.220 11 E HN 0.066 nan 8.360 nan 0.000 0.427 12 E N 1.988 122.148 120.200 -0.067 0.000 2.344 12 E HA 0.164 4.513 4.350 -0.003 0.000 0.270 12 E C -0.777 175.697 176.600 -0.210 0.000 1.021 12 E CA 0.102 56.426 56.400 -0.126 0.000 0.887 12 E CB 1.352 30.998 29.700 -0.088 0.000 0.997 12 E HN 0.368 nan 8.360 nan 0.000 0.429 13 K N 1.672 121.807 120.400 -0.441 0.000 2.395 13 K HA 0.376 4.694 4.320 -0.003 0.000 0.247 13 K C -0.682 175.528 176.600 -0.650 0.000 0.973 13 K CA -0.540 55.408 56.287 -0.564 0.000 0.828 13 K CB 1.664 33.708 32.500 -0.761 0.000 1.272 13 K HN 0.324 nan 8.250 nan 0.000 0.439 14 E N 0.853 120.840 120.200 -0.355 0.000 2.288 14 E HA 0.504 4.852 4.350 -0.003 0.000 0.268 14 E C -1.857 174.720 176.600 -0.038 0.000 0.885 14 E CA -0.990 55.322 56.400 -0.146 0.000 0.767 14 E CB 2.728 32.377 29.700 -0.086 0.000 1.220 14 E HN 0.195 nan 8.360 nan 0.000 0.427 15 V N 2.142 122.073 119.914 0.028 0.000 2.932 15 V HA 0.213 4.331 4.120 -0.003 0.000 0.307 15 V C -1.617 174.410 176.094 -0.111 0.000 1.147 15 V CA -0.823 61.423 62.300 -0.089 0.000 0.951 15 V CB 2.260 33.859 31.823 -0.373 0.000 1.031 15 V HN 0.633 nan 8.190 nan 0.000 0.426 16 D N 3.515 123.862 120.400 -0.087 0.000 2.424 16 D HA 0.174 4.812 4.640 -0.003 0.000 0.244 16 D C 1.208 177.441 176.300 -0.112 0.000 1.134 16 D CA 0.310 54.265 54.000 -0.076 0.000 0.881 16 D CB 1.929 42.708 40.800 -0.036 0.000 1.191 16 D HN 0.685 nan 8.370 nan 0.000 0.445 17 T N 0.670 115.151 114.554 -0.122 0.000 2.881 17 T HA -0.152 4.197 4.350 -0.003 0.000 0.270 17 T C 1.896 176.541 174.700 -0.092 0.000 1.068 17 T CA 1.515 63.526 62.100 -0.148 0.000 1.131 17 T CB -0.019 68.770 68.868 -0.132 0.000 0.871 17 T HN 0.507 nan 8.240 nan 0.000 0.479 18 S N 1.004 116.671 115.700 -0.054 0.000 2.474 18 S HA 0.018 4.487 4.470 -0.003 0.000 0.235 18 S C 1.650 176.250 174.600 -0.000 0.000 0.997 18 S CA 0.595 58.781 58.200 -0.024 0.000 0.949 18 S CB -0.237 62.955 63.200 -0.013 0.000 0.766 18 S HN 0.473 nan 8.310 nan 0.000 0.517 19 K N 0.463 120.866 120.400 0.006 0.000 2.393 19 K HA 0.302 4.621 4.320 -0.003 0.000 0.193 19 K C -0.018 176.649 176.600 0.111 0.000 1.026 19 K CA -0.127 56.203 56.287 0.071 0.000 1.064 19 K CB 0.114 32.688 32.500 0.125 0.000 0.833 19 K HN 0.382 nan 8.250 nan 0.000 0.521 20 I N 2.174 122.767 120.570 0.039 0.000 2.618 20 I HA -0.072 4.097 4.170 -0.003 0.000 0.284 20 I C 1.050 177.219 176.117 0.087 0.000 1.146 20 I CA 0.759 62.094 61.300 0.058 0.000 1.425 20 I CB 0.853 38.794 38.000 -0.099 0.000 1.383 20 I HN 0.127 nan 8.210 nan 0.000 0.562 21 K N 4.207 124.690 120.400 0.138 0.000 2.190 21 K HA 0.131 4.449 4.320 -0.003 0.000 0.202 21 K C 0.590 177.270 176.600 0.134 0.000 1.045 21 K CA 0.604 56.959 56.287 0.115 0.000 0.976 21 K CB 0.461 33.026 32.500 0.110 0.000 0.849 21 K HN 0.425 nan 8.250 nan 0.000 0.468 22 K N 0.882 121.410 120.400 0.212 0.000 2.523 22 K HA 0.348 4.666 4.320 -0.003 0.000 0.257 22 K C -1.812 175.014 176.600 0.377 0.000 0.932 22 K CA -0.554 55.903 56.287 0.283 0.000 0.812 22 K CB 2.294 34.985 32.500 0.318 0.000 1.326 22 K HN -0.197 nan 8.250 nan 0.000 0.433 23 V N 3.236 123.346 119.914 0.326 0.000 2.789 23 V HA 0.697 4.815 4.120 -0.003 0.000 0.311 23 V C -1.308 174.978 176.094 0.319 0.000 1.073 23 V CA -0.656 61.752 62.300 0.180 0.000 0.921 23 V CB 1.284 33.148 31.823 0.067 0.000 1.009 23 V HN 0.957 nan 8.190 nan 0.000 0.426 24 W N 2.343 123.688 121.300 0.075 0.000 3.066 24 W HA 0.799 5.458 4.660 -0.002 0.000 0.330 24 W C -1.142 175.404 176.519 0.045 0.000 1.253 24 W CA -1.056 56.316 57.345 0.045 0.000 1.187 24 W CB 1.371 30.849 29.460 0.030 0.000 1.434 24 W HN 0.585 nan 8.180 nan 0.000 0.572 25 R N 1.032 121.652 120.500 0.200 0.000 2.540 25 R HA 0.732 5.070 4.340 -0.003 0.000 0.287 25 R C -1.633 174.770 176.300 0.171 0.000 0.980 25 R CA -0.768 55.386 56.100 0.090 0.000 0.966 25 R CB 1.868 32.217 30.300 0.081 0.000 1.106 25 R HN 0.621 nan 8.270 nan 0.000 0.480 26 V N 4.654 124.623 119.914 0.091 0.000 2.467 26 V HA 0.341 4.459 4.120 -0.003 0.000 0.260 26 V C 0.742 176.870 176.094 0.057 0.000 0.963 26 V CA 0.123 62.489 62.300 0.110 0.000 0.856 26 V CB 0.291 32.186 31.823 0.119 0.000 1.087 26 V HN 1.201 nan 8.190 nan 0.000 0.467 27 G N 3.982 112.814 108.800 0.054 0.000 2.561 27 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.289 27 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.289 27 G C 0.736 175.652 174.900 0.026 0.000 1.169 27 G CA 0.678 45.800 45.100 0.036 0.000 0.980 27 G HN 0.551 nan 8.290 nan 0.000 0.550 28 K N 0.186 120.597 120.400 0.018 0.000 2.459 28 K HA 0.249 4.567 4.320 -0.003 0.000 0.193 28 K C 1.444 178.047 176.600 0.004 0.000 1.030 28 K CA 0.426 56.720 56.287 0.012 0.000 1.026 28 K CB 0.177 32.683 32.500 0.011 0.000 0.809 28 K HN 0.493 nan 8.250 nan 0.000 0.504 29 M N 1.719 121.318 119.600 -0.001 0.000 2.180 29 M HA 0.144 4.623 4.480 -0.003 0.000 0.358 29 M C -1.048 175.215 176.300 -0.062 0.000 1.233 29 M CA -0.324 54.962 55.300 -0.025 0.000 1.114 29 M CB 1.051 33.635 32.600 -0.026 0.000 1.594 29 M HN -0.280 nan 8.290 nan 0.000 0.467 30 V N 4.775 124.641 119.914 -0.079 0.000 2.334 30 V HA 0.402 4.520 4.120 -0.003 0.000 0.281 30 V C -0.291 175.660 176.094 -0.240 0.000 1.016 30 V CA -0.459 61.763 62.300 -0.129 0.000 0.832 30 V CB 1.268 33.068 31.823 -0.038 0.000 0.999 30 V HN 0.983 nan 8.190 nan 0.000 0.439 31 S N 5.058 120.395 115.700 -0.606 0.000 2.651 31 S HA 0.956 5.425 4.470 -0.003 0.000 0.291 31 S C -0.637 173.266 174.600 -1.162 0.000 1.141 31 S CA -0.457 57.157 58.200 -0.976 0.000 1.027 31 S CB 1.548 64.029 63.200 -1.199 0.000 1.043 31 S HN 0.692 nan 8.310 nan 0.000 0.530 32 F N -1.634 117.765 119.950 -0.918 0.000 2.741 32 F HA 0.706 5.230 4.527 -0.004 0.000 0.311 32 F C -0.619 175.081 175.800 -0.166 0.000 1.149 32 F CA -1.120 56.541 58.000 -0.566 0.000 0.930 32 F CB 0.696 39.501 39.000 -0.324 0.000 1.312 32 F HN 0.549 nan 8.300 nan 0.000 0.450 33 T N -0.602 114.147 114.554 0.324 0.000 2.932 33 T HA 0.844 5.192 4.350 -0.003 0.000 0.289 33 T C -1.370 173.548 174.700 0.363 0.000 1.039 33 T CA -0.679 61.576 62.100 0.257 0.000 1.024 33 T CB 2.171 71.161 68.868 0.204 0.000 1.090 33 T HN 1.293 nan 8.240 nan 0.000 0.496 34 Y N -1.426 118.939 120.300 0.108 0.000 2.625 34 Y HA 0.714 5.262 4.550 -0.002 0.000 0.338 34 Y C -1.118 174.810 175.900 0.047 0.000 1.123 34 Y CA -1.679 56.468 58.100 0.078 0.000 1.046 34 Y CB 0.664 39.170 38.460 0.077 0.000 1.299 34 Y HN 0.596 nan 8.280 nan 0.000 0.464 35 D N 1.613 122.093 120.400 0.133 0.000 2.339 35 D HA 0.088 4.726 4.640 -0.003 0.000 0.256 35 D C -1.055 175.281 176.300 0.060 0.000 1.214 35 D CA 0.278 54.299 54.000 0.034 0.000 0.877 35 D CB 0.601 41.441 40.800 0.066 0.000 1.111 35 D HN 0.699 nan 8.370 nan 0.000 0.478 36 D N 4.062 124.403 120.400 -0.098 0.000 2.485 36 D HA 0.066 4.704 4.640 -0.003 0.000 0.256 36 D C -0.115 176.194 176.300 0.014 0.000 1.141 36 D CA -0.484 53.502 54.000 -0.023 0.000 0.942 36 D CB -0.442 40.214 40.800 -0.240 0.000 1.003 36 D HN 0.378 nan 8.370 nan 0.000 0.507 37 N N 2.361 121.093 118.700 0.053 0.000 2.754 37 N HA -0.219 4.519 4.740 -0.003 0.000 0.248 37 N C 0.901 176.419 175.510 0.015 0.000 1.093 37 N CA 1.671 54.744 53.050 0.037 0.000 0.699 37 N CB -1.184 37.328 38.487 0.040 0.000 1.016 37 N HN 0.751 nan 8.380 nan 0.000 0.552 38 G N -1.767 107.037 108.800 0.007 0.000 2.213 38 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.226 38 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.226 38 G C -0.101 174.789 174.900 -0.017 0.000 0.992 38 G CA 0.587 45.686 45.100 -0.002 0.000 0.632 38 G HN 0.836 nan 8.290 nan 0.000 0.511 39 K N -0.103 120.276 120.400 -0.036 0.000 2.395 39 K HA 0.745 5.063 4.320 -0.003 0.000 0.245 39 K C -0.964 175.569 176.600 -0.111 0.000 1.017 39 K CA -0.771 55.482 56.287 -0.057 0.000 0.852 39 K CB 1.469 33.940 32.500 -0.048 0.000 1.311 39 K HN -0.018 nan 8.250 nan 0.000 0.452 40 T N 1.047 115.528 114.554 -0.121 0.000 2.749 40 T HA 0.339 4.687 4.350 -0.003 0.000 0.295 40 T C 0.091 174.603 174.700 -0.314 0.000 0.936 40 T CA -0.444 61.542 62.100 -0.190 0.000 1.060 40 T CB 0.988 69.791 68.868 -0.109 0.000 0.904 40 T HN 0.664 nan 8.240 nan 0.000 0.500 41 G N 2.884 111.289 108.800 -0.659 0.000 2.461 41 G HA2 0.710 4.668 3.960 -0.003 0.000 0.329 41 G HA3 0.710 4.668 3.960 -0.003 0.000 0.329 41 G C -0.646 173.858 174.900 -0.660 0.000 1.170 41 G CA -0.861 43.709 45.100 -0.883 0.000 0.935 41 G HN 0.598 nan 8.290 nan 0.000 0.492 42 R N -1.011 119.267 120.500 -0.370 0.000 2.854 42 R HA 0.778 5.116 4.340 -0.003 0.000 0.271 42 R C -0.253 175.818 176.300 -0.383 0.000 0.994 42 R CA -0.594 55.366 56.100 -0.234 0.000 0.945 42 R CB 2.563 32.815 30.300 -0.080 0.000 1.194 42 R HN 0.869 nan 8.270 nan 0.000 0.476 43 G N -0.404 107.849 108.800 -0.912 0.000 2.559 43 G HA2 0.686 4.644 3.960 -0.003 0.000 0.291 43 G HA3 0.686 4.644 3.960 -0.003 0.000 0.291 43 G C -1.997 171.984 174.900 -1.531 0.000 1.424 43 G CA -0.198 44.160 45.100 -1.238 0.000 0.786 43 G HN 0.690 nan 8.290 nan 0.000 0.485 44 A N -1.309 121.046 122.820 -0.775 0.000 2.608 44 A HA 0.983 5.301 4.320 -0.003 0.000 0.292 44 A C -0.806 176.779 177.584 0.002 0.000 1.066 44 A CA -0.006 51.786 52.037 -0.409 0.000 0.676 44 A CB 1.452 20.293 19.000 -0.266 0.000 1.277 44 A HN 2.318 nan 8.150 nan 0.000 0.413 45 V N -1.767 118.190 119.914 0.071 0.000 3.159 45 V HA 0.882 5.001 4.120 -0.003 0.000 0.308 45 V C 0.185 176.309 176.094 0.049 0.000 1.190 45 V CA -0.464 61.903 62.300 0.111 0.000 1.037 45 V CB 1.212 33.128 31.823 0.155 0.000 1.060 45 V HN 1.415 nan 8.190 nan 0.000 0.437 46 S N 0.198 115.925 115.700 0.045 0.000 2.576 46 S HA 0.163 4.631 4.470 -0.003 0.000 0.276 46 S C 1.258 175.870 174.600 0.021 0.000 1.339 46 S CA 0.506 58.720 58.200 0.025 0.000 1.039 46 S CB 0.812 64.026 63.200 0.024 0.000 0.902 46 S HN 1.092 nan 8.310 nan 0.000 0.516 47 E N 3.912 124.119 120.200 0.011 0.000 2.118 47 E HA -0.267 4.082 4.350 -0.003 0.000 0.195 47 E C 1.554 178.159 176.600 0.008 0.000 0.992 47 E CA 1.553 57.958 56.400 0.007 0.000 0.804 47 E CB -0.326 29.378 29.700 0.006 0.000 0.741 47 E HN 0.827 nan 8.360 nan 0.000 0.458 48 K N 0.629 121.035 120.400 0.010 0.000 2.147 48 K HA -0.128 4.191 4.320 -0.003 0.000 0.205 48 K C 1.141 177.747 176.600 0.009 0.000 1.049 48 K CA 1.615 57.907 56.287 0.008 0.000 0.936 48 K CB -0.032 32.473 32.500 0.008 0.000 0.722 48 K HN 0.045 nan 8.250 nan 0.000 0.446 49 D N 1.227 121.637 120.400 0.016 0.000 2.349 49 D HA 0.096 4.734 4.640 -0.003 0.000 0.215 49 D C 0.228 176.539 176.300 0.017 0.000 1.016 49 D CA 0.296 54.307 54.000 0.020 0.000 0.870 49 D CB 0.148 40.968 40.800 0.034 0.000 0.917 49 D HN 0.342 nan 8.370 nan 0.000 0.524 50 A N 2.551 125.377 122.820 0.010 0.000 2.477 50 A HA 0.345 4.663 4.320 -0.003 0.000 0.246 50 A C -1.998 175.573 177.584 -0.023 0.000 1.078 50 A CA -0.814 51.219 52.037 -0.007 0.000 0.770 50 A CB 0.086 19.078 19.000 -0.014 0.000 1.011 50 A HN -0.043 nan 8.150 nan 0.000 0.494 51 P HA 0.203 nan 4.420 nan 0.000 0.276 51 P C 0.335 177.608 177.300 -0.044 0.000 1.244 51 P CA -0.564 62.511 63.100 -0.041 0.000 0.801 51 P CB 0.853 32.522 31.700 -0.052 0.000 1.006 52 K N 1.441 121.821 120.400 -0.034 0.000 2.059 52 K HA -0.224 4.094 4.320 -0.003 0.000 0.212 52 K C 1.802 178.380 176.600 -0.038 0.000 1.050 52 K CA 1.991 58.260 56.287 -0.030 0.000 0.927 52 K CB -0.766 31.720 32.500 -0.023 0.000 0.714 52 K HN 0.580 nan 8.250 nan 0.000 0.447 53 E N 1.056 121.228 120.200 -0.046 0.000 2.130 53 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 53 E C 1.915 178.474 176.600 -0.069 0.000 0.998 53 E CA 1.079 57.447 56.400 -0.053 0.000 0.806 53 E CB -0.288 29.376 29.700 -0.061 0.000 0.738 53 E HN 0.180 nan 8.360 nan 0.000 0.459 54 L N -0.083 121.085 121.223 -0.091 0.000 2.072 54 L HA 0.022 4.360 4.340 -0.003 0.000 0.205 54 L C 2.113 178.940 176.870 -0.071 0.000 1.079 54 L CA 1.372 56.141 54.840 -0.118 0.000 0.752 54 L CB -0.273 41.680 42.059 -0.177 0.000 0.906 54 L HN 0.262 nan 8.230 nan 0.000 0.436 55 L N -0.611 120.582 121.223 -0.049 0.000 2.191 55 L HA -0.191 4.147 4.340 -0.003 0.000 0.212 55 L C 1.991 178.852 176.870 -0.016 0.000 1.103 55 L CA 1.037 55.861 54.840 -0.026 0.000 0.769 55 L CB -0.860 41.188 42.059 -0.018 0.000 0.908 55 L HN 0.320 nan 8.230 nan 0.000 0.438 56 D N -0.094 120.293 120.400 -0.021 0.000 2.149 56 D HA -0.121 4.518 4.640 -0.003 0.000 0.201 56 D C 2.334 178.629 176.300 -0.009 0.000 0.972 56 D CA 1.158 55.150 54.000 -0.013 0.000 0.835 56 D CB -0.044 40.746 40.800 -0.016 0.000 0.966 56 D HN 0.303 nan 8.370 nan 0.000 0.476 57 M N -0.025 119.564 119.600 -0.018 0.000 2.296 57 M HA -0.091 4.387 4.480 -0.003 0.000 0.265 57 M C 1.981 178.289 176.300 0.013 0.000 1.064 57 M CA 0.565 55.861 55.300 -0.007 0.000 1.109 57 M CB 0.010 32.596 32.600 -0.024 0.000 1.396 57 M HN 0.027 nan 8.290 nan 0.000 0.430 58 L N 0.900 122.128 121.223 0.009 0.000 1.988 58 L HA 0.002 4.340 4.340 -0.003 0.000 0.207 58 L C 2.596 179.489 176.870 0.037 0.000 1.071 58 L CA 2.238 57.097 54.840 0.031 0.000 0.744 58 L CB -1.113 40.956 42.059 0.017 0.000 0.893 58 L HN 0.176 nan 8.230 nan 0.000 0.433 59 A N -0.299 122.534 122.820 0.023 0.000 1.917 59 A HA -0.294 4.024 4.320 -0.003 0.000 0.219 59 A C 2.551 180.150 177.584 0.024 0.000 1.182 59 A CA 2.096 54.146 52.037 0.022 0.000 0.633 59 A CB -0.766 18.241 19.000 0.013 0.000 0.819 59 A HN 0.544 nan 8.150 nan 0.000 0.448 60 R N -0.786 119.727 120.500 0.021 0.000 2.323 60 R HA 0.178 4.517 4.340 -0.003 0.000 0.198 60 R C 1.828 178.147 176.300 0.031 0.000 0.988 60 R CA 0.840 56.953 56.100 0.021 0.000 1.041 60 R CB -0.219 30.090 30.300 0.014 0.000 0.926 60 R HN 0.487 nan 8.270 nan 0.000 0.476 61 A N 0.872 123.719 122.820 0.044 0.000 1.871 61 A HA -0.067 4.251 4.320 -0.003 0.000 0.211 61 A C 1.659 179.278 177.584 0.058 0.000 1.207 61 A CA 0.822 52.897 52.037 0.062 0.000 0.620 61 A CB -0.022 19.036 19.000 0.095 0.000 0.860 61 A HN 0.463 nan 8.150 nan 0.000 0.450 62 E N -0.274 119.961 120.200 0.059 0.000 2.132 62 E HA 0.097 4.445 4.350 -0.003 0.000 0.193 62 E C 1.558 178.179 176.600 0.036 0.000 0.951 62 E CA 0.210 56.641 56.400 0.051 0.000 0.843 62 E CB -0.237 29.502 29.700 0.064 0.000 0.807 62 E HN 0.384 nan 8.360 nan 0.000 0.467 63 R N 0.668 121.187 120.500 0.032 0.000 2.346 63 R HA 0.061 4.399 4.340 -0.003 0.000 0.208 63 R C 0.334 176.645 176.300 0.020 0.000 1.052 63 R CA 0.615 56.729 56.100 0.023 0.000 1.116 63 R CB -0.070 30.242 30.300 0.020 0.000 1.003 63 R HN 0.085 nan 8.270 nan 0.000 0.482 64 E N 0.516 120.730 120.200 0.022 0.000 3.625 64 E HA 0.129 4.477 4.350 -0.003 0.000 0.166 64 E C -0.971 175.640 176.600 0.018 0.000 0.978 64 E CA -0.181 56.230 56.400 0.018 0.000 1.429 64 E CB 0.285 29.996 29.700 0.018 0.000 1.100 64 E HN -0.048 nan 8.360 nan 0.000 0.428 65 K N 1.320 121.731 120.400 0.018 0.000 3.529 65 K HA 0.110 4.428 4.320 -0.003 0.000 0.163 65 K C -0.600 176.009 176.600 0.014 0.000 1.066 65 K CA -0.415 55.882 56.287 0.016 0.000 0.748 65 K CB 0.484 32.996 32.500 0.019 0.000 0.839 65 K HN 0.055 nan 8.250 nan 0.000 0.503 66 K N 0.000 120.407 120.400 0.012 0.000 2.780 66 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 66 K CA 0.000 56.294 56.287 0.011 0.000 0.838 66 K CB 0.000 32.507 32.500 0.011 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543