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 1wtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRAGKMV 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 -0.030 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 4.150 124.040 119.914 -0.039 0.000 2.328 2 V HA 0.586 4.693 4.120 -0.022 0.000 0.278 2 V C 0.067 176.126 176.094 -0.057 0.000 1.021 2 V CA -0.698 61.574 62.300 -0.048 0.000 0.838 2 V CB 1.497 33.286 31.823 -0.058 0.000 0.999 2 V HN 0.429 nan 8.190 nan 0.000 0.447 3 K N 3.948 124.320 120.400 -0.046 0.000 2.211 3 K HA 0.522 4.829 4.320 -0.022 0.000 0.275 3 K C -0.693 175.885 176.600 -0.036 0.000 1.024 3 K CA -0.435 55.825 56.287 -0.044 0.000 0.887 3 K CB 2.033 34.514 32.500 -0.032 0.000 1.084 3 K HN 0.410 nan 8.250 nan 0.000 0.463 4 V N 4.198 124.091 119.914 -0.034 0.000 2.370 4 V HA 0.277 4.383 4.120 -0.022 0.000 0.279 4 V C 0.155 176.354 176.094 0.175 0.000 1.029 4 V CA -0.691 61.621 62.300 0.021 0.000 0.870 4 V CB 1.100 32.851 31.823 -0.120 0.000 0.984 4 V HN 0.536 nan 8.190 nan 0.000 0.451 5 K N 5.367 125.871 120.400 0.173 0.000 2.182 5 K HA 0.826 5.133 4.320 -0.022 0.000 0.262 5 K C -1.005 175.766 176.600 0.285 0.000 0.957 5 K CA -0.357 55.999 56.287 0.114 0.000 0.842 5 K CB 1.754 34.266 32.500 0.021 0.000 1.099 5 K HN 0.624 nan 8.250 nan 0.000 0.438 6 F N -1.022 118.953 119.950 0.041 0.000 2.770 6 F HA 0.447 4.962 4.527 -0.019 0.000 0.313 6 F C -1.887 173.959 175.800 0.077 0.000 1.154 6 F CA -1.661 56.379 58.000 0.068 0.000 0.923 6 F CB 0.595 39.662 39.000 0.111 0.000 1.301 6 F HN 0.174 nan 8.300 nan 0.000 0.449 7 K N 0.795 121.292 120.400 0.162 0.000 2.235 7 K HA 0.606 4.912 4.320 -0.022 0.000 0.266 7 K C -2.137 174.627 176.600 0.274 0.000 0.980 7 K CA -0.699 55.647 56.287 0.098 0.000 0.849 7 K CB 1.629 34.164 32.500 0.060 0.000 1.098 7 K HN 0.803 nan 8.250 nan 0.000 0.445 8 Y N 2.994 123.347 120.300 0.088 0.000 2.349 8 Y HA 0.271 4.808 4.550 -0.022 0.000 0.324 8 Y C -0.895 175.042 175.900 0.063 0.000 1.005 8 Y CA -0.538 57.639 58.100 0.128 0.000 1.240 8 Y CB 1.136 39.739 38.460 0.238 0.000 1.117 8 Y HN 0.743 nan 8.280 nan 0.000 0.463 9 K N 4.596 124.871 120.400 -0.208 0.000 3.239 9 K HA -0.204 4.102 4.320 -0.022 0.000 0.270 9 K C 0.916 177.492 176.600 -0.039 0.000 1.083 9 K CA 0.854 57.049 56.287 -0.152 0.000 0.782 9 K CB -1.645 30.782 32.500 -0.122 0.000 1.290 9 K HN 1.310 nan 8.250 nan 0.000 0.474 10 G N 0.133 108.916 108.800 -0.029 0.000 2.480 10 G HA2 -0.390 3.557 3.960 -0.022 0.000 0.246 10 G HA3 -0.390 3.557 3.960 -0.022 0.000 0.246 10 G C 0.117 175.018 174.900 0.001 0.000 1.073 10 G CA 0.924 46.018 45.100 -0.011 0.000 0.643 10 G HN 0.518 nan 8.290 nan 0.000 0.525 11 E N 1.271 121.481 120.200 0.017 0.000 2.290 11 E HA 0.437 4.774 4.350 -0.022 0.000 0.277 11 E C 0.014 176.599 176.600 -0.025 0.000 1.035 11 E CA -0.335 56.071 56.400 0.010 0.000 0.873 11 E CB 0.609 30.333 29.700 0.040 0.000 1.029 11 E HN 0.310 nan 8.360 nan 0.000 0.419 12 E N 3.508 123.672 120.200 -0.060 0.000 2.289 12 E HA 0.125 4.462 4.350 -0.022 0.000 0.278 12 E C -0.962 175.515 176.600 -0.206 0.000 1.032 12 E CA 0.079 56.408 56.400 -0.119 0.000 0.854 12 E CB 0.530 30.181 29.700 -0.082 0.000 1.046 12 E HN 0.221 nan 8.360 nan 0.000 0.409 13 K N 3.201 123.346 120.400 -0.424 0.000 2.482 13 K HA 0.467 4.774 4.320 -0.022 0.000 0.257 13 K C -0.791 175.457 176.600 -0.586 0.000 0.969 13 K CA -0.874 55.088 56.287 -0.541 0.000 0.842 13 K CB 2.101 34.151 32.500 -0.749 0.000 1.359 13 K HN 0.488 nan 8.250 nan 0.000 0.441 14 E N 0.984 120.983 120.200 -0.336 0.000 2.293 14 E HA 0.494 4.831 4.350 -0.022 0.000 0.270 14 E C -1.674 174.859 176.600 -0.112 0.000 0.879 14 E CA -0.963 55.334 56.400 -0.170 0.000 0.756 14 E CB 2.945 32.584 29.700 -0.101 0.000 1.208 14 E HN 0.178 nan 8.360 nan 0.000 0.428 15 V N 2.003 121.888 119.914 -0.048 0.000 2.851 15 V HA 0.248 4.355 4.120 -0.022 0.000 0.307 15 V C -1.685 174.347 176.094 -0.104 0.000 1.129 15 V CA -0.648 61.578 62.300 -0.124 0.000 0.932 15 V CB 2.341 33.967 31.823 -0.327 0.000 1.024 15 V HN 0.769 nan 8.190 nan 0.000 0.426 16 D N 3.003 123.353 120.400 -0.084 0.000 2.304 16 D HA 0.340 4.967 4.640 -0.022 0.000 0.250 16 D C 1.549 177.790 176.300 -0.097 0.000 1.107 16 D CA 0.627 54.584 54.000 -0.072 0.000 0.885 16 D CB 1.979 42.755 40.800 -0.039 0.000 1.192 16 D HN 0.863 nan 8.370 nan 0.000 0.436 17 T N -0.373 114.113 114.554 -0.113 0.000 2.897 17 T HA -0.234 4.103 4.350 -0.022 0.000 0.271 17 T C 1.781 176.435 174.700 -0.077 0.000 1.084 17 T CA 1.394 63.415 62.100 -0.133 0.000 1.123 17 T CB -0.451 68.342 68.868 -0.125 0.000 0.865 17 T HN 0.347 nan 8.240 nan 0.000 0.496 18 S N 1.148 116.821 115.700 -0.045 0.000 2.453 18 S HA 0.071 4.527 4.470 -0.022 0.000 0.231 18 S C 1.775 176.379 174.600 0.007 0.000 1.005 18 S CA 0.098 58.288 58.200 -0.017 0.000 0.949 18 S CB -0.207 62.986 63.200 -0.010 0.000 0.774 18 S HN 0.326 nan 8.310 nan 0.000 0.510 19 K N 0.982 121.392 120.400 0.016 0.000 2.404 19 K HA 0.385 4.692 4.320 -0.022 0.000 0.194 19 K C 0.298 176.971 176.600 0.122 0.000 1.023 19 K CA -0.115 56.218 56.287 0.076 0.000 1.094 19 K CB -0.173 32.392 32.500 0.109 0.000 0.841 19 K HN 0.499 nan 8.250 nan 0.000 0.523 20 I N 1.830 122.429 120.570 0.049 0.000 2.416 20 I HA 0.007 4.164 4.170 -0.022 0.000 0.288 20 I C 1.291 177.458 176.117 0.084 0.000 1.051 20 I CA 0.155 61.496 61.300 0.069 0.000 1.375 20 I CB 0.850 38.777 38.000 -0.122 0.000 1.407 20 I HN -0.037 nan 8.210 nan 0.000 0.516 21 K N 4.675 125.161 120.400 0.142 0.000 2.276 21 K HA 0.159 4.466 4.320 -0.022 0.000 0.198 21 K C 0.452 177.132 176.600 0.132 0.000 1.052 21 K CA 0.524 56.881 56.287 0.117 0.000 0.984 21 K CB 0.495 33.063 32.500 0.113 0.000 0.836 21 K HN 0.435 nan 8.250 nan 0.000 0.490 22 K N 0.780 121.298 120.400 0.197 0.000 2.542 22 K HA 0.324 4.631 4.320 -0.022 0.000 0.259 22 K C -1.898 174.900 176.600 0.328 0.000 0.932 22 K CA -0.552 55.888 56.287 0.256 0.000 0.820 22 K CB 2.359 35.038 32.500 0.298 0.000 1.345 22 K HN -0.227 nan 8.250 nan 0.000 0.432 23 V N 2.864 122.968 119.914 0.317 0.000 2.808 23 V HA 0.691 4.798 4.120 -0.022 0.000 0.308 23 V C -1.269 175.042 176.094 0.360 0.000 1.099 23 V CA -0.738 61.696 62.300 0.223 0.000 0.920 23 V CB 1.222 33.086 31.823 0.068 0.000 1.014 23 V HN 0.979 nan 8.190 nan 0.000 0.425 24 W N 2.705 124.046 121.300 0.067 0.000 3.003 24 W HA 0.876 5.537 4.660 0.001 0.000 0.362 24 W C -1.089 175.454 176.519 0.041 0.000 1.213 24 W CA -1.079 56.290 57.345 0.040 0.000 1.157 24 W CB 1.513 30.989 29.460 0.027 0.000 1.493 24 W HN 0.665 nan 8.180 nan 0.000 0.589 25 R N 1.328 121.991 120.500 0.272 0.000 2.621 25 R HA 0.762 5.088 4.340 -0.022 0.000 0.284 25 R C -1.816 174.611 176.300 0.212 0.000 0.998 25 R CA -0.675 55.499 56.100 0.122 0.000 0.895 25 R CB 1.983 32.331 30.300 0.080 0.000 1.195 25 R HN 1.018 nan 8.270 nan 0.000 0.450 26 A N 2.993 125.895 122.820 0.137 0.000 2.409 26 A HA 0.618 4.925 4.320 -0.022 0.000 0.300 26 A C 0.515 178.142 177.584 0.071 0.000 1.273 26 A CA 0.081 52.200 52.037 0.135 0.000 0.774 26 A CB 0.790 19.891 19.000 0.168 0.000 1.144 26 A HN 1.269 nan 8.150 nan 0.000 0.472 27 G N 2.376 111.212 108.800 0.060 0.000 2.556 27 G HA2 -0.315 3.631 3.960 -0.022 0.000 0.283 27 G HA3 -0.315 3.631 3.960 -0.022 0.000 0.283 27 G C 0.710 175.628 174.900 0.030 0.000 1.177 27 G CA 0.694 45.818 45.100 0.040 0.000 0.978 27 G HN 0.813 nan 8.290 nan 0.000 0.554 28 K N 0.150 120.563 120.400 0.021 0.000 2.417 28 K HA 0.326 4.633 4.320 -0.022 0.000 0.196 28 K C 1.116 177.718 176.600 0.004 0.000 1.023 28 K CA 0.046 56.341 56.287 0.013 0.000 1.122 28 K CB 0.290 32.797 32.500 0.012 0.000 0.850 28 K HN 0.445 nan 8.250 nan 0.000 0.521 29 M N 1.827 121.428 119.600 0.001 0.000 2.157 29 M HA 0.167 4.634 4.480 -0.022 0.000 0.354 29 M C -1.108 175.153 176.300 -0.065 0.000 1.170 29 M CA -0.508 54.778 55.300 -0.024 0.000 1.060 29 M CB 1.092 33.683 32.600 -0.016 0.000 1.615 29 M HN -0.258 nan 8.290 nan 0.000 0.460 30 V N 4.743 124.603 119.914 -0.090 0.000 2.311 30 V HA 0.392 4.498 4.120 -0.022 0.000 0.275 30 V C -0.339 175.610 176.094 -0.241 0.000 1.022 30 V CA -0.412 61.808 62.300 -0.133 0.000 0.830 30 V CB 1.064 32.857 31.823 -0.051 0.000 1.012 30 V HN 0.940 nan 8.190 nan 0.000 0.452 31 S N 5.318 120.655 115.700 -0.604 0.000 2.593 31 S HA 0.939 5.395 4.470 -0.022 0.000 0.297 31 S C -0.600 173.278 174.600 -1.204 0.000 1.112 31 S CA -0.493 57.113 58.200 -0.990 0.000 1.043 31 S CB 1.579 64.101 63.200 -1.130 0.000 1.054 31 S HN 0.648 nan 8.310 nan 0.000 0.516 32 F N -1.348 118.057 119.950 -0.909 0.000 2.745 32 F HA 0.823 5.335 4.527 -0.026 0.000 0.316 32 F C -0.451 175.237 175.800 -0.187 0.000 1.155 32 F CA -1.124 56.549 58.000 -0.544 0.000 0.937 32 F CB 0.886 39.698 39.000 -0.313 0.000 1.361 32 F HN 0.534 nan 8.300 nan 0.000 0.472 33 T N -0.926 113.809 114.554 0.301 0.000 2.924 33 T HA 0.820 5.157 4.350 -0.022 0.000 0.291 33 T C -1.468 173.468 174.700 0.393 0.000 1.045 33 T CA -0.696 61.546 62.100 0.237 0.000 1.015 33 T CB 2.092 71.069 68.868 0.181 0.000 1.103 33 T HN 1.277 nan 8.240 nan 0.000 0.496 34 Y N -1.228 119.155 120.300 0.138 0.000 2.609 34 Y HA 0.665 5.202 4.550 -0.022 0.000 0.336 34 Y C -1.037 174.910 175.900 0.078 0.000 1.129 34 Y CA -1.648 56.523 58.100 0.119 0.000 1.040 34 Y CB 0.823 39.376 38.460 0.155 0.000 1.310 34 Y HN 0.708 nan 8.280 nan 0.000 0.460 35 D N 2.040 122.549 120.400 0.183 0.000 2.416 35 D HA 0.103 4.730 4.640 -0.022 0.000 0.240 35 D C -0.617 175.760 176.300 0.128 0.000 1.250 35 D CA 0.229 54.279 54.000 0.082 0.000 0.967 35 D CB 0.107 40.959 40.800 0.087 0.000 1.059 35 D HN 0.579 nan 8.370 nan 0.000 0.512 36 D N 1.704 122.095 120.400 -0.015 0.000 2.371 36 D HA -0.007 4.619 4.640 -0.022 0.000 0.242 36 D C 0.196 176.527 176.300 0.052 0.000 1.218 36 D CA -0.340 53.699 54.000 0.064 0.000 0.945 36 D CB 0.578 41.339 40.800 -0.066 0.000 1.137 36 D HN 0.342 nan 8.370 nan 0.000 0.464 37 N N 0.509 119.248 118.700 0.065 0.000 2.399 37 N HA 0.028 4.755 4.740 -0.022 0.000 0.284 37 N C 0.904 176.427 175.510 0.023 0.000 1.283 37 N CA 1.090 54.167 53.050 0.044 0.000 0.972 37 N CB -0.138 38.376 38.487 0.044 0.000 1.328 37 N HN 0.627 nan 8.380 nan 0.000 0.486 38 G N 3.022 111.831 108.800 0.016 0.000 2.420 38 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.221 38 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.221 38 G C 0.015 174.911 174.900 -0.007 0.000 1.117 38 G CA 0.547 45.651 45.100 0.006 0.000 0.657 38 G HN 0.705 nan 8.290 nan 0.000 0.512 39 K N 0.390 120.778 120.400 -0.021 0.000 2.258 39 K HA 0.728 5.035 4.320 -0.022 0.000 0.236 39 K C -1.086 175.459 176.600 -0.091 0.000 1.008 39 K CA -0.512 55.749 56.287 -0.043 0.000 0.869 39 K CB 1.571 34.047 32.500 -0.039 0.000 1.171 39 K HN 0.032 nan 8.250 nan 0.000 0.447 40 T N 0.947 115.436 114.554 -0.108 0.000 2.733 40 T HA 0.350 4.687 4.350 -0.022 0.000 0.294 40 T C -0.027 174.499 174.700 -0.290 0.000 0.956 40 T CA -0.500 61.497 62.100 -0.173 0.000 0.987 40 T CB 1.013 69.827 68.868 -0.091 0.000 0.920 40 T HN 0.670 nan 8.240 nan 0.000 0.470 41 G N 2.909 111.336 108.800 -0.622 0.000 2.462 41 G HA2 0.689 4.636 3.960 -0.022 0.000 0.319 41 G HA3 0.689 4.636 3.960 -0.022 0.000 0.319 41 G C -0.649 173.858 174.900 -0.656 0.000 1.171 41 G CA -0.860 43.763 45.100 -0.795 0.000 0.920 41 G HN 0.597 nan 8.290 nan 0.000 0.499 42 R N -1.029 119.188 120.500 -0.472 0.000 2.803 42 R HA 0.748 5.075 4.340 -0.022 0.000 0.276 42 R C -0.217 175.599 176.300 -0.805 0.000 0.978 42 R CA -0.547 55.247 56.100 -0.511 0.000 0.939 42 R CB 2.488 32.534 30.300 -0.422 0.000 1.179 42 R HN 0.840 nan 8.270 nan 0.000 0.472 43 G N -0.164 107.965 108.800 -1.118 0.000 2.601 43 G HA2 0.667 4.614 3.960 -0.022 0.000 0.291 43 G HA3 0.667 4.614 3.960 -0.022 0.000 0.291 43 G C -1.959 171.898 174.900 -1.737 0.000 1.456 43 G CA -0.352 43.886 45.100 -1.437 0.000 0.804 43 G HN 0.677 nan 8.290 nan 0.000 0.499 44 A N -0.867 121.398 122.820 -0.924 0.000 2.606 44 A HA 1.025 5.332 4.320 -0.022 0.000 0.293 44 A C -0.611 176.891 177.584 -0.136 0.000 1.082 44 A CA -0.126 51.618 52.037 -0.488 0.000 0.685 44 A CB 1.718 20.554 19.000 -0.273 0.000 1.284 44 A HN 2.377 nan 8.150 nan 0.000 0.408 45 V N -1.507 118.394 119.914 -0.021 0.000 3.188 45 V HA 0.889 4.995 4.120 -0.022 0.000 0.305 45 V C 0.008 176.112 176.094 0.015 0.000 1.232 45 V CA -0.170 62.157 62.300 0.045 0.000 1.043 45 V CB 1.220 33.095 31.823 0.087 0.000 1.068 45 V HN 1.698 nan 8.190 nan 0.000 0.439 46 S N 0.287 116.003 115.700 0.026 0.000 2.564 46 S HA 0.219 4.676 4.470 -0.022 0.000 0.278 46 S C 0.998 175.603 174.600 0.008 0.000 1.333 46 S CA 0.381 58.590 58.200 0.014 0.000 1.048 46 S CB 0.653 63.865 63.200 0.020 0.000 0.900 46 S HN 0.906 nan 8.310 nan 0.000 0.505 47 E N 2.879 123.080 120.200 0.002 0.000 2.130 47 E HA -0.215 4.121 4.350 -0.022 0.000 0.196 47 E C 1.823 178.423 176.600 -0.001 0.000 0.998 47 E CA 1.527 57.925 56.400 -0.002 0.000 0.806 47 E CB -0.102 29.598 29.700 -0.000 0.000 0.738 47 E HN 0.831 nan 8.360 nan 0.000 0.459 48 K N 0.383 120.785 120.400 0.004 0.000 2.439 48 K HA -0.083 4.224 4.320 -0.022 0.000 0.197 48 K C 0.694 177.298 176.600 0.006 0.000 1.041 48 K CA 1.150 57.440 56.287 0.005 0.000 0.970 48 K CB 0.286 32.790 32.500 0.007 0.000 0.773 48 K HN -0.077 nan 8.250 nan 0.000 0.479 49 D N 1.112 121.518 120.400 0.011 0.000 2.369 49 D HA 0.148 4.775 4.640 -0.022 0.000 0.211 49 D C -0.199 176.106 176.300 0.009 0.000 1.077 49 D CA 0.038 54.048 54.000 0.017 0.000 0.842 49 D CB 0.812 41.633 40.800 0.035 0.000 0.947 49 D HN 0.339 nan 8.370 nan 0.000 0.509 50 A N 2.436 125.253 122.820 -0.005 0.000 2.363 50 A HA 0.461 4.768 4.320 -0.022 0.000 0.270 50 A C -2.143 175.422 177.584 -0.033 0.000 1.121 50 A CA -0.963 51.058 52.037 -0.026 0.000 0.800 50 A CB 0.310 19.288 19.000 -0.037 0.000 1.052 50 A HN -0.092 nan 8.150 nan 0.000 0.493 51 P HA 0.152 nan 4.420 nan 0.000 0.278 51 P C 0.428 177.699 177.300 -0.048 0.000 1.238 51 P CA -0.452 62.623 63.100 -0.043 0.000 0.794 51 P CB 1.147 32.816 31.700 -0.052 0.000 0.955 52 K N 1.828 122.207 120.400 -0.036 0.000 2.107 52 K HA -0.283 4.024 4.320 -0.022 0.000 0.211 52 K C 1.821 178.397 176.600 -0.041 0.000 1.049 52 K CA 2.224 58.492 56.287 -0.032 0.000 0.927 52 K CB -0.177 32.308 32.500 -0.024 0.000 0.714 52 K HN 0.404 nan 8.250 nan 0.000 0.452 53 E N 0.480 120.651 120.200 -0.048 0.000 2.097 53 E HA -0.226 4.111 4.350 -0.022 0.000 0.196 53 E C 1.869 178.425 176.600 -0.074 0.000 1.000 53 E CA 1.420 57.786 56.400 -0.056 0.000 0.804 53 E CB -0.258 29.406 29.700 -0.061 0.000 0.740 53 E HN 0.329 nan 8.360 nan 0.000 0.454 54 L N 0.121 121.284 121.223 -0.100 0.000 2.056 54 L HA -0.065 4.262 4.340 -0.022 0.000 0.207 54 L C 2.066 178.883 176.870 -0.089 0.000 1.078 54 L CA 1.556 56.315 54.840 -0.135 0.000 0.749 54 L CB -0.382 41.560 42.059 -0.195 0.000 0.901 54 L HN 0.281 nan 8.230 nan 0.000 0.433 55 L N -0.812 120.373 121.223 -0.062 0.000 2.131 55 L HA -0.186 4.140 4.340 -0.022 0.000 0.210 55 L C 2.116 178.971 176.870 -0.025 0.000 1.092 55 L CA 1.069 55.887 54.840 -0.037 0.000 0.759 55 L CB -0.809 41.234 42.059 -0.027 0.000 0.903 55 L HN 0.283 nan 8.230 nan 0.000 0.435 56 D N -0.095 120.288 120.400 -0.029 0.000 2.144 56 D HA -0.151 4.476 4.640 -0.022 0.000 0.200 56 D C 2.336 178.627 176.300 -0.016 0.000 0.978 56 D CA 1.218 55.206 54.000 -0.019 0.000 0.833 56 D CB -0.100 40.688 40.800 -0.021 0.000 0.961 56 D HN 0.295 nan 8.370 nan 0.000 0.470 57 M N 0.017 119.601 119.600 -0.028 0.000 2.149 57 M HA -0.144 4.323 4.480 -0.022 0.000 0.261 57 M C 2.125 178.427 176.300 0.004 0.000 1.064 57 M CA 0.845 56.134 55.300 -0.019 0.000 1.102 57 M CB -0.158 32.417 32.600 -0.042 0.000 1.369 57 M HN 0.041 nan 8.290 nan 0.000 0.408 58 L N 0.818 122.041 121.223 0.001 0.000 2.017 58 L HA -0.061 4.266 4.340 -0.022 0.000 0.208 58 L C 2.543 179.432 176.870 0.032 0.000 1.073 58 L CA 2.230 57.086 54.840 0.027 0.000 0.745 58 L CB -1.027 41.042 42.059 0.016 0.000 0.894 58 L HN 0.190 nan 8.230 nan 0.000 0.432 59 A N -0.513 122.317 122.820 0.017 0.000 1.940 59 A HA -0.230 4.077 4.320 -0.022 0.000 0.219 59 A C 2.493 180.088 177.584 0.018 0.000 1.176 59 A CA 1.881 53.928 52.037 0.016 0.000 0.631 59 A CB -0.586 18.418 19.000 0.008 0.000 0.814 59 A HN 0.524 nan 8.150 nan 0.000 0.446 60 R N -0.917 119.593 120.500 0.015 0.000 2.073 60 R HA -0.022 4.304 4.340 -0.022 0.000 0.229 60 R C 2.510 178.825 176.300 0.025 0.000 1.120 60 R CA 1.063 57.173 56.100 0.016 0.000 0.967 60 R CB -0.387 29.920 30.300 0.012 0.000 0.862 60 R HN 0.512 nan 8.270 nan 0.000 0.436 61 A N 1.257 124.098 122.820 0.036 0.000 1.940 61 A HA -0.204 4.102 4.320 -0.022 0.000 0.219 61 A C 1.780 179.391 177.584 0.045 0.000 1.176 61 A CA 1.475 53.542 52.037 0.050 0.000 0.631 61 A CB -0.331 18.718 19.000 0.081 0.000 0.814 61 A HN 0.354 nan 8.150 nan 0.000 0.446 62 E N -0.759 119.468 120.200 0.044 0.000 2.268 62 E HA -0.125 4.212 4.350 -0.022 0.000 0.195 62 E C 2.020 178.635 176.600 0.025 0.000 0.995 62 E CA 0.821 57.243 56.400 0.037 0.000 0.836 62 E CB -0.071 29.651 29.700 0.037 0.000 0.763 62 E HN 0.567 nan 8.360 nan 0.000 0.491 63 R N 0.863 121.376 120.500 0.021 0.000 2.290 63 R HA 0.076 4.403 4.340 -0.022 0.000 0.197 63 R C 0.056 176.364 176.300 0.014 0.000 0.913 63 R CA -0.031 56.078 56.100 0.015 0.000 1.040 63 R CB 0.226 30.534 30.300 0.013 0.000 0.992 63 R HN 0.155 nan 8.270 nan 0.000 0.500 64 E N 1.837 122.047 120.200 0.017 0.000 2.694 64 E HA -0.123 4.214 4.350 -0.022 0.000 0.250 64 E C 0.107 176.713 176.600 0.010 0.000 0.963 64 E CA 0.554 56.963 56.400 0.014 0.000 0.949 64 E CB 0.435 30.145 29.700 0.018 0.000 0.911 64 E HN 0.073 nan 8.360 nan 0.000 0.500 65 K N 2.648 123.052 120.400 0.008 0.000 2.417 65 K HA 0.056 4.363 4.320 -0.022 0.000 0.196 65 K C -0.235 176.367 176.600 0.004 0.000 1.023 65 K CA 0.285 56.575 56.287 0.005 0.000 1.122 65 K CB 0.284 32.786 32.500 0.004 0.000 0.850 65 K HN 0.321 nan 8.250 nan 0.000 0.521 66 K N 0.000 120.403 120.400 0.005 0.000 2.780 66 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 66 K CA 0.000 56.289 56.287 0.004 0.000 0.838 66 K CB 0.000 32.501 32.500 0.002 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543