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 3ft0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 E N 1.520 121.736 120.200 0.026 0.000 2.063 2 E HA 0.368 4.723 4.350 0.009 0.000 0.265 2 E C -0.303 176.345 176.600 0.079 0.000 0.919 2 E CA -0.473 55.941 56.400 0.025 0.000 0.756 2 E CB 0.988 30.709 29.700 0.035 0.000 1.120 2 E HN 0.608 nan 8.360 nan 0.000 0.414 3 c N 2.356 120.935 118.600 -0.035 0.000 2.778 3 c HA 0.206 4.781 4.570 0.009 0.000 0.294 3 c C 0.528 174.186 174.090 -0.720 0.000 1.331 3 c CA -0.379 55.896 56.329 -0.089 0.000 1.741 3 c CB -1.567 40.889 42.510 -0.090 0.000 2.106 3 c HN 0.628 nan 8.230 nan 0.000 0.603 4 S N -0.723 114.579 115.700 -0.663 0.000 2.618 4 S HA 0.809 5.284 4.470 0.009 0.000 0.277 4 S C -1.352 172.926 174.600 -0.536 0.000 1.138 4 S CA -0.585 57.080 58.200 -0.891 0.000 0.844 4 S CB 1.966 64.858 63.200 -0.514 0.000 1.127 4 S HN 0.200 nan 8.310 nan 0.000 0.474 5 V N 0.871 120.489 119.914 -0.494 0.000 2.851 5 V HA 0.551 4.676 4.120 0.009 0.000 0.307 5 V C -2.084 173.844 176.094 -0.277 0.000 1.129 5 V CA -0.614 61.542 62.300 -0.240 0.000 0.932 5 V CB 2.142 33.919 31.823 -0.077 0.000 1.024 5 V HN 1.040 nan 8.190 nan 0.000 0.426 6 D N 5.724 126.009 120.400 -0.191 0.000 2.274 6 D HA 0.525 5.170 4.640 0.009 0.000 0.239 6 D C -0.414 175.798 176.300 -0.146 0.000 1.104 6 D CA 0.362 54.263 54.000 -0.165 0.000 0.840 6 D CB 2.117 42.854 40.800 -0.106 0.000 1.100 6 D HN 0.636 nan 8.370 nan 0.000 0.477 7 I N 1.043 121.513 120.570 -0.166 0.000 2.608 7 I HA 0.250 4.425 4.170 0.009 0.000 0.295 7 I C -1.137 174.984 176.117 0.006 0.000 1.049 7 I CA -0.651 60.578 61.300 -0.118 0.000 1.063 7 I CB 1.678 39.505 38.000 -0.288 0.000 1.248 7 I HN 0.103 nan 8.210 nan 0.000 0.424 8 Q N 4.715 124.571 119.800 0.094 0.000 2.337 8 Q HA 0.583 4.928 4.340 0.009 0.000 0.266 8 Q C -0.583 175.548 176.000 0.217 0.000 1.023 8 Q CA -0.859 55.025 55.803 0.135 0.000 0.829 8 Q CB 2.261 31.052 28.738 0.089 0.000 1.306 8 Q HN 0.800 nan 8.270 nan 0.000 0.449 9 G N 2.004 110.863 108.800 0.098 0.000 2.417 9 G HA2 0.414 4.379 3.960 0.009 0.000 0.320 9 G HA3 0.414 4.379 3.960 0.009 0.000 0.320 9 G C -0.648 174.044 174.900 -0.346 0.000 1.204 9 G CA -0.431 44.473 45.100 -0.326 0.000 0.923 9 G HN 0.638 nan 8.290 nan 0.000 0.466 10 N N 0.644 119.198 118.700 -0.242 0.000 2.671 10 N HA 0.277 5.023 4.740 0.009 0.000 0.303 10 N C 0.136 175.703 175.510 0.095 0.000 1.277 10 N CA -0.957 52.065 53.050 -0.046 0.000 0.933 10 N CB 0.913 39.408 38.487 0.014 0.000 1.190 10 N HN 0.139 nan 8.380 nan 0.000 0.600 11 D N -1.097 119.398 120.400 0.159 0.000 2.348 11 D HA -0.047 4.598 4.640 0.009 0.000 0.216 11 D C 0.405 176.745 176.300 0.067 0.000 0.970 11 D CA 1.058 55.156 54.000 0.163 0.000 0.889 11 D CB -0.028 40.855 40.800 0.139 0.000 0.912 11 D HN 0.506 nan 8.370 nan 0.000 0.524 12 Q N -0.525 119.289 119.800 0.025 0.000 2.246 12 Q HA 0.303 4.648 4.340 0.009 0.000 0.202 12 Q C 0.457 176.411 176.000 -0.077 0.000 0.883 12 Q CA -0.204 55.587 55.803 -0.019 0.000 0.952 12 Q CB 0.194 28.924 28.738 -0.013 0.000 1.078 12 Q HN 0.094 nan 8.270 nan 0.000 0.493 13 M N 1.202 120.739 119.600 -0.104 0.000 2.353 13 M HA -0.257 4.228 4.480 0.009 0.000 0.202 13 M C -1.222 174.912 176.300 -0.276 0.000 0.434 13 M CA 0.517 55.673 55.300 -0.240 0.000 0.477 13 M CB -0.566 31.846 32.600 -0.314 0.000 1.592 13 M HN 0.387 nan 8.290 nan 0.000 0.895 14 Q N -0.255 119.383 119.800 -0.270 0.000 2.389 14 Q HA 0.624 4.969 4.340 0.009 0.000 0.277 14 Q C -1.256 174.608 176.000 -0.227 0.000 1.082 14 Q CA -0.950 54.721 55.803 -0.220 0.000 0.810 14 Q CB 1.477 30.171 28.738 -0.073 0.000 1.374 14 Q HN 0.196 nan 8.270 nan 0.000 0.422 15 F N 2.370 122.292 119.950 -0.045 0.000 2.371 15 F HA 0.175 4.704 4.527 0.004 0.000 0.329 15 F C 1.402 177.229 175.800 0.046 0.000 1.107 15 F CA -0.910 57.104 58.000 0.023 0.000 1.137 15 F CB 0.926 40.036 39.000 0.183 0.000 1.214 15 F HN 0.733 nan 8.300 nan 0.000 0.536 16 N N -0.291 118.568 118.700 0.265 0.000 2.370 16 N HA -0.004 4.741 4.740 0.009 0.000 0.198 16 N C -0.134 175.462 175.510 0.144 0.000 1.156 16 N CA 0.213 53.354 53.050 0.153 0.000 0.839 16 N CB 0.257 38.802 38.487 0.096 0.000 0.989 16 N HN 0.524 nan 8.380 nan 0.000 0.468 17 T N -0.005 114.674 114.554 0.208 0.000 2.889 17 T HA 0.369 4.724 4.350 0.009 0.000 0.315 17 T C -1.137 173.783 174.700 0.366 0.000 1.291 17 T CA -0.704 61.520 62.100 0.207 0.000 1.028 17 T CB 0.880 69.821 68.868 0.121 0.000 1.235 17 T HN 0.267 nan 8.240 nan 0.000 0.491 18 N N 1.344 120.236 118.700 0.320 0.000 2.241 18 N HA 0.510 5.255 4.740 0.009 0.000 0.238 18 N C -0.597 175.097 175.510 0.306 0.000 1.244 18 N CA -0.257 52.982 53.050 0.316 0.000 0.880 18 N CB 1.144 39.722 38.487 0.151 0.000 1.179 18 N HN 0.694 nan 8.380 nan 0.000 0.513 19 A N 0.479 123.520 122.820 0.369 0.000 2.485 19 A HA 0.606 4.932 4.320 0.009 0.000 0.285 19 A C -1.399 176.335 177.584 0.250 0.000 1.045 19 A CA -0.595 51.623 52.037 0.302 0.000 0.792 19 A CB 0.634 19.732 19.000 0.164 0.000 1.307 19 A HN 0.200 nan 8.150 nan 0.000 0.406 20 I N 1.986 122.719 120.570 0.271 0.000 2.404 20 I HA 0.436 4.612 4.170 0.009 0.000 0.293 20 I C -0.027 176.124 176.117 0.056 0.000 0.992 20 I CA -0.350 61.017 61.300 0.111 0.000 1.149 20 I CB 2.408 40.432 38.000 0.040 0.000 1.315 20 I HN 0.587 nan 8.210 nan 0.000 0.446 21 T N 5.501 120.059 114.554 0.006 0.000 2.794 21 T HA 0.443 4.798 4.350 0.009 0.000 0.280 21 T C -0.291 174.285 174.700 -0.207 0.000 0.987 21 T CA -0.477 61.594 62.100 -0.047 0.000 0.993 21 T CB 1.630 70.504 68.868 0.009 0.000 0.939 21 T HN 0.183 nan 8.240 nan 0.000 0.449 22 V N 3.813 123.552 119.914 -0.292 0.000 2.334 22 V HA 0.230 4.355 4.120 0.009 0.000 0.281 22 V C -0.050 175.958 176.094 -0.144 0.000 1.016 22 V CA -1.102 60.936 62.300 -0.436 0.000 0.832 22 V CB 1.200 32.668 31.823 -0.592 0.000 0.999 22 V HN 0.821 nan 8.190 nan 0.000 0.439 23 D N 4.484 124.858 120.400 -0.043 0.000 2.487 23 D HA 0.021 4.667 4.640 0.009 0.000 0.243 23 D C 1.280 177.573 176.300 -0.012 0.000 1.154 23 D CA 0.146 54.143 54.000 -0.005 0.000 0.876 23 D CB 1.163 41.978 40.800 0.026 0.000 1.161 23 D HN 0.625 nan 8.370 nan 0.000 0.478 24 K N 0.149 120.544 120.400 -0.008 0.000 2.439 24 K HA -0.070 4.255 4.320 0.009 0.000 0.197 24 K C 1.505 178.106 176.600 0.002 0.000 1.041 24 K CA 0.364 56.649 56.287 -0.004 0.000 0.970 24 K CB -0.030 32.473 32.500 0.005 0.000 0.773 24 K HN 0.239 nan 8.250 nan 0.000 0.479 25 S N 0.610 116.313 115.700 0.004 0.000 2.481 25 S HA -0.037 4.438 4.470 0.009 0.000 0.231 25 S C 1.021 175.622 174.600 0.002 0.000 0.996 25 S CA -0.123 58.079 58.200 0.003 0.000 0.942 25 S CB -0.635 62.567 63.200 0.003 0.000 0.768 25 S HN 0.291 nan 8.310 nan 0.000 0.520 26 c N 3.114 121.718 118.600 0.007 0.000 2.648 26 c HA 0.338 4.913 4.570 0.009 0.000 0.415 26 c C 1.715 175.800 174.090 -0.008 0.000 1.366 26 c CA -0.427 55.906 56.329 0.007 0.000 1.756 26 c CB 0.145 42.686 42.510 0.052 0.000 2.549 26 c HN 0.425 nan 8.230 nan 0.000 0.597 27 K N 1.044 121.431 120.400 -0.020 0.000 2.116 27 K HA 0.038 4.363 4.320 0.009 0.000 0.203 27 K C 0.753 177.330 176.600 -0.039 0.000 1.052 27 K CA 1.344 57.618 56.287 -0.021 0.000 0.952 27 K CB -0.007 32.481 32.500 -0.021 0.000 0.729 27 K HN 0.749 nan 8.250 nan 0.000 0.446 28 Q N -1.521 118.236 119.800 -0.071 0.000 2.423 28 Q HA 0.448 4.793 4.340 0.009 0.000 0.278 28 Q C -1.464 174.426 176.000 -0.183 0.000 1.097 28 Q CA -0.857 54.863 55.803 -0.138 0.000 0.809 28 Q CB 2.299 30.961 28.738 -0.126 0.000 1.391 28 Q HN 0.000 nan 8.270 nan 0.000 0.428 29 F N 0.210 119.798 119.950 -0.602 0.000 2.556 29 F HA 0.511 5.045 4.527 0.011 0.000 0.314 29 F C -0.996 174.413 175.800 -0.651 0.000 1.106 29 F CA -0.240 57.360 58.000 -0.666 0.000 0.911 29 F CB 2.128 40.614 39.000 -0.858 0.000 1.190 29 F HN 0.327 nan 8.300 nan 0.000 0.448 30 T N 5.132 119.046 114.554 -1.067 0.000 2.807 30 T HA 0.571 4.926 4.350 0.009 0.000 0.279 30 T C -1.121 173.108 174.700 -0.786 0.000 0.993 30 T CA -0.565 61.116 62.100 -0.698 0.000 0.970 30 T CB 1.567 70.133 68.868 -0.503 0.000 0.950 30 T HN 0.323 nan 8.240 nan 0.000 0.441 31 V N 4.663 124.246 119.914 -0.552 0.000 2.384 31 V HA 0.393 4.518 4.120 0.009 0.000 0.287 31 V C -0.275 175.543 176.094 -0.459 0.000 1.020 31 V CA -1.053 60.860 62.300 -0.646 0.000 0.850 31 V CB 1.269 32.390 31.823 -1.171 0.000 0.987 31 V HN 0.767 nan 8.190 nan 0.000 0.436 32 N N 4.693 123.169 118.700 -0.375 0.000 2.527 32 N HA 0.378 5.123 4.740 0.009 0.000 0.236 32 N C -0.789 174.612 175.510 -0.183 0.000 0.999 32 N CA -0.379 52.531 53.050 -0.233 0.000 0.935 32 N CB 1.942 40.316 38.487 -0.189 0.000 1.132 32 N HN 0.528 nan 8.380 nan 0.000 0.511 33 L N 2.233 123.386 121.223 -0.116 0.000 2.289 33 L HA 0.510 4.855 4.340 0.009 0.000 0.285 33 L C 0.172 177.078 176.870 0.061 0.000 1.049 33 L CA -0.138 54.692 54.840 -0.017 0.000 0.804 33 L CB 0.956 43.055 42.059 0.067 0.000 1.195 33 L HN 0.527 nan 8.230 nan 0.000 0.428 34 S N 2.770 118.530 115.700 0.099 0.000 2.667 34 S HA 0.546 5.022 4.470 0.009 0.000 0.292 34 S C -0.916 173.821 174.600 0.227 0.000 1.126 34 S CA -0.684 57.601 58.200 0.141 0.000 0.881 34 S CB 1.487 64.740 63.200 0.088 0.000 1.132 34 S HN 0.759 nan 8.310 nan 0.000 0.492 35 H N 1.423 120.573 119.070 0.134 0.000 2.569 35 H HA 0.505 5.068 4.556 0.011 0.000 0.247 35 H C -3.062 172.337 175.328 0.118 0.000 1.346 35 H CA -1.974 54.177 56.048 0.172 0.000 1.502 35 H CB 0.516 30.390 29.762 0.186 0.000 1.512 35 H HN 0.386 nan 8.280 nan 0.000 0.502 36 P HA 0.253 nan 4.420 nan 0.000 0.269 36 P C 0.545 178.034 177.300 0.315 0.000 1.211 36 P CA 1.247 64.479 63.100 0.220 0.000 0.781 36 P CB 0.762 32.543 31.700 0.135 0.000 0.877 37 G N 1.222 110.133 108.800 0.185 0.000 2.466 37 G HA2 -0.154 3.811 3.960 0.009 0.000 0.316 37 G HA3 -0.154 3.811 3.960 0.009 0.000 0.316 37 G C -0.109 174.837 174.900 0.078 0.000 1.270 37 G CA 0.019 45.211 45.100 0.153 0.000 0.982 37 G HN 0.541 nan 8.290 nan 0.000 0.506 38 N N -1.076 117.652 118.700 0.046 0.000 2.167 38 N HA 0.292 5.037 4.740 0.009 0.000 0.234 38 N C 0.140 175.631 175.510 -0.032 0.000 1.312 38 N CA -0.087 52.959 53.050 -0.007 0.000 0.861 38 N CB 0.187 38.678 38.487 0.007 0.000 1.217 38 N HN 0.546 nan 8.380 nan 0.000 0.504 39 L N 2.351 123.558 121.223 -0.026 0.000 2.331 39 L HA 0.464 4.810 4.340 0.009 0.000 0.278 39 L C -1.870 174.927 176.870 -0.121 0.000 1.106 39 L CA -1.531 53.291 54.840 -0.029 0.000 0.824 39 L CB 0.897 42.983 42.059 0.045 0.000 1.142 39 L HN 0.016 nan 8.230 nan 0.000 0.443 40 P HA 0.080 nan 4.420 nan 0.000 0.277 40 P C 0.075 177.340 177.300 -0.058 0.000 1.271 40 P CA -0.641 62.409 63.100 -0.084 0.000 0.795 40 P CB 1.059 32.735 31.700 -0.040 0.000 1.101 41 K N 1.031 121.405 120.400 -0.043 0.000 2.113 41 K HA -0.199 4.126 4.320 0.009 0.000 0.208 41 K C 1.728 178.349 176.600 0.034 0.000 1.047 41 K CA 1.937 58.225 56.287 0.003 0.000 0.928 41 K CB -0.350 32.158 32.500 0.013 0.000 0.716 41 K HN 0.469 nan 8.250 nan 0.000 0.446 42 N N -0.037 118.677 118.700 0.023 0.000 2.459 42 N HA -0.103 4.642 4.740 0.009 0.000 0.181 42 N C 1.433 176.980 175.510 0.062 0.000 1.046 42 N CA 1.130 54.203 53.050 0.040 0.000 0.904 42 N CB 0.044 38.542 38.487 0.018 0.000 0.964 42 N HN 0.074 nan 8.380 nan 0.000 0.444 43 V N -0.114 119.830 119.914 0.050 0.000 2.672 43 V HA 0.178 4.303 4.120 0.009 0.000 0.242 43 V C 1.161 177.310 176.094 0.091 0.000 1.059 43 V CA 0.992 63.329 62.300 0.062 0.000 1.081 43 V CB -0.213 31.634 31.823 0.041 0.000 0.752 43 V HN 0.318 nan 8.190 nan 0.000 0.472 44 M N 0.765 120.411 119.600 0.077 0.000 4.145 44 M HA 0.526 5.012 4.480 0.009 0.000 0.493 44 M C 0.109 176.388 176.300 -0.036 0.000 1.957 44 M CA -0.188 55.163 55.300 0.085 0.000 0.584 44 M CB 0.407 33.065 32.600 0.097 0.000 1.446 44 M HN 0.146 nan 8.290 nan 0.000 0.557 45 G N 0.711 109.509 108.800 -0.004 0.000 2.483 45 G HA2 0.435 4.400 3.960 0.009 0.000 0.248 45 G HA3 0.435 4.400 3.960 0.009 0.000 0.248 45 G C -0.855 173.986 174.900 -0.098 0.000 1.248 45 G CA -0.105 44.999 45.100 0.007 0.000 0.838 45 G HN 0.630 nan 8.290 nan 0.000 0.566 46 H N 0.448 119.683 119.070 0.275 0.000 2.747 46 H HA 0.417 4.978 4.556 0.008 0.000 0.371 46 H C -0.136 175.347 175.328 0.259 0.000 1.161 46 H CA -0.770 55.410 56.048 0.220 0.000 1.167 46 H CB 2.402 32.261 29.762 0.161 0.000 1.732 46 H HN 0.693 nan 8.280 nan 0.000 0.544 47 N N 0.001 118.950 118.700 0.415 0.000 2.761 47 N HA 0.254 4.999 4.740 0.009 0.000 0.283 47 N C -1.618 174.189 175.510 0.494 0.000 1.377 47 N CA -0.970 52.315 53.050 0.392 0.000 0.791 47 N CB 1.739 40.397 38.487 0.285 0.000 1.540 47 N HN 0.634 nan 8.380 nan 0.000 0.539 48 W N 0.575 121.998 121.300 0.204 0.000 2.619 48 W HA 0.709 5.373 4.660 0.006 0.000 0.327 48 W C -1.890 174.627 176.519 -0.004 0.000 1.027 48 W CA -0.500 56.907 57.345 0.105 0.000 1.233 48 W CB 1.222 30.683 29.460 0.001 0.000 1.370 48 W HN 0.367 nan 8.180 nan 0.000 0.453 49 V N 7.345 126.806 119.914 -0.754 0.000 2.709 49 V HA 0.519 4.645 4.120 0.009 0.000 0.308 49 V C -1.180 174.114 176.094 -1.334 0.000 1.062 49 V CA -1.025 60.767 62.300 -0.847 0.000 0.901 49 V CB 1.532 32.810 31.823 -0.909 0.000 1.003 49 V HN 0.427 nan 8.190 nan 0.000 0.425 50 L N 4.325 125.037 121.223 -0.853 0.000 2.362 50 L HA 0.955 5.300 4.340 0.009 0.000 0.275 50 L C -0.063 176.684 176.870 -0.206 0.000 0.998 50 L CA 0.458 54.943 54.840 -0.591 0.000 0.820 50 L CB 1.951 43.674 42.059 -0.559 0.000 1.270 50 L HN 0.963 nan 8.230 nan 0.000 0.415 51 S N 1.121 116.847 115.700 0.044 0.000 2.656 51 S HA 0.695 5.170 4.470 0.009 0.000 0.273 51 S C -0.357 174.396 174.600 0.255 0.000 1.168 51 S CA -0.148 58.157 58.200 0.175 0.000 0.817 51 S CB 0.981 64.335 63.200 0.258 0.000 1.146 51 S HN 0.938 nan 8.310 nan 0.000 0.475 52 T N -0.894 113.763 114.554 0.171 0.000 2.855 52 T HA 0.517 4.873 4.350 0.009 0.000 0.314 52 T C 1.689 176.371 174.700 -0.030 0.000 1.077 52 T CA -0.110 61.977 62.100 -0.022 0.000 1.095 52 T CB 0.276 69.080 68.868 -0.106 0.000 0.987 52 T HN 1.409 nan 8.240 nan 0.000 0.546 53 A N 2.076 124.833 122.820 -0.105 0.000 1.908 53 A HA 0.094 4.420 4.320 0.009 0.000 0.218 53 A C 2.679 180.204 177.584 -0.099 0.000 1.181 53 A CA 1.958 53.941 52.037 -0.091 0.000 0.627 53 A CB -1.530 17.409 19.000 -0.103 0.000 0.818 53 A HN 1.319 nan 8.150 nan 0.000 0.445 54 A N -0.720 122.043 122.820 -0.094 0.000 2.015 54 A HA -0.122 4.203 4.320 0.009 0.000 0.219 54 A C 1.674 179.215 177.584 -0.072 0.000 1.163 54 A CA 1.804 53.792 52.037 -0.081 0.000 0.646 54 A CB -0.361 18.596 19.000 -0.072 0.000 0.806 54 A HN 0.434 nan 8.150 nan 0.000 0.448 55 D N -1.328 119.039 120.400 -0.055 0.000 2.333 55 D HA 0.011 4.656 4.640 0.009 0.000 0.208 55 D C 1.751 178.008 176.300 -0.072 0.000 0.984 55 D CA 0.506 54.484 54.000 -0.035 0.000 0.873 55 D CB -0.170 40.638 40.800 0.014 0.000 0.935 55 D HN 0.512 nan 8.370 nan 0.000 0.521 56 M N 0.563 120.075 119.600 -0.145 0.000 2.110 56 M HA -0.321 4.164 4.480 0.009 0.000 0.257 56 M C 2.183 178.230 176.300 -0.422 0.000 1.071 56 M CA 1.796 56.843 55.300 -0.421 0.000 1.096 56 M CB -0.069 32.203 32.600 -0.546 0.000 1.300 56 M HN -0.094 nan 8.290 nan 0.000 0.411 57 Q N -0.604 119.030 119.800 -0.277 0.000 2.096 57 Q HA -0.195 4.150 4.340 0.009 0.000 0.208 57 Q C 1.846 177.758 176.000 -0.146 0.000 0.993 57 Q CA 2.193 57.873 55.803 -0.206 0.000 0.862 57 Q CB -0.529 28.124 28.738 -0.141 0.000 0.915 57 Q HN 0.740 nan 8.270 nan 0.000 0.416 58 G N -0.108 108.629 108.800 -0.105 0.000 2.414 58 G HA2 -0.218 3.747 3.960 0.009 0.000 0.215 58 G HA3 -0.218 3.747 3.960 0.009 0.000 0.215 58 G C 1.445 176.325 174.900 -0.033 0.000 1.188 58 G CA 0.973 46.039 45.100 -0.057 0.000 0.783 58 G HN 0.307 nan 8.290 nan 0.000 0.537 59 V N 0.576 120.479 119.914 -0.018 0.000 2.282 59 V HA -0.214 3.912 4.120 0.009 0.000 0.249 59 V C 3.033 179.164 176.094 0.061 0.000 1.057 59 V CA 1.694 64.031 62.300 0.062 0.000 1.032 59 V CB -0.614 31.335 31.823 0.210 0.000 0.645 59 V HN 0.242 nan 8.190 nan 0.000 0.447 60 V N -0.273 119.620 119.914 -0.034 0.000 2.261 60 V HA -0.280 3.845 4.120 0.009 0.000 0.246 60 V C 2.580 178.665 176.094 -0.015 0.000 1.047 60 V CA 2.712 64.992 62.300 -0.034 0.000 1.015 60 V CB -1.010 30.705 31.823 -0.180 0.000 0.642 60 V HN 0.621 nan 8.190 nan 0.000 0.446 61 T N -0.265 114.266 114.554 -0.038 0.000 2.652 61 T HA -0.217 4.138 4.350 0.009 0.000 0.267 61 T C 1.661 176.367 174.700 0.009 0.000 1.039 61 T CA 1.859 63.947 62.100 -0.019 0.000 1.153 61 T CB -0.423 68.426 68.868 -0.031 0.000 0.863 61 T HN 0.469 nan 8.240 nan 0.000 0.428 62 D N 0.691 121.099 120.400 0.013 0.000 2.144 62 D HA -0.005 4.640 4.640 0.009 0.000 0.200 62 D C 2.370 178.698 176.300 0.048 0.000 0.978 62 D CA 1.159 55.174 54.000 0.025 0.000 0.833 62 D CB -0.854 39.957 40.800 0.018 0.000 0.961 62 D HN 0.469 nan 8.370 nan 0.000 0.470 63 G N 1.149 109.990 108.800 0.068 0.000 2.446 63 G HA2 -0.300 3.665 3.960 0.009 0.000 0.217 63 G HA3 -0.300 3.665 3.960 0.009 0.000 0.217 63 G C 1.543 176.561 174.900 0.196 0.000 1.168 63 G CA 0.941 46.112 45.100 0.117 0.000 0.771 63 G HN 0.244 nan 8.290 nan 0.000 0.551 64 M N 0.922 120.616 119.600 0.156 0.000 2.149 64 M HA -0.004 4.481 4.480 0.009 0.000 0.261 64 M C 2.695 179.098 176.300 0.173 0.000 1.064 64 M CA 1.876 57.295 55.300 0.199 0.000 1.102 64 M CB -0.166 32.466 32.600 0.054 0.000 1.369 64 M HN 0.278 nan 8.290 nan 0.000 0.408 65 A N -0.754 122.122 122.820 0.092 0.000 1.930 65 A HA -0.145 4.180 4.320 0.009 0.000 0.217 65 A C 2.189 179.797 177.584 0.040 0.000 1.175 65 A CA 1.973 54.043 52.037 0.055 0.000 0.627 65 A CB -0.985 18.034 19.000 0.032 0.000 0.815 65 A HN 0.612 nan 8.150 nan 0.000 0.443 66 S N -1.419 114.306 115.700 0.041 0.000 2.382 66 S HA 0.284 4.760 4.470 0.009 0.000 0.228 66 S C 1.165 175.734 174.600 -0.052 0.000 1.027 66 S CA 1.667 59.868 58.200 0.002 0.000 0.991 66 S CB -0.669 62.535 63.200 0.007 0.000 0.823 66 S HN 2.005 nan 8.310 nan 0.000 0.469 67 G N -0.134 108.627 108.800 -0.065 0.000 2.746 67 G HA2 -0.168 3.797 3.960 0.009 0.000 0.685 67 G HA3 -0.168 3.797 3.960 0.009 0.000 0.685 67 G C 0.093 174.575 174.900 -0.698 0.000 1.350 67 G CA -0.178 44.767 45.100 -0.259 0.000 0.837 67 G HN 0.751 nan 8.290 nan 0.000 0.564 68 L N -0.421 120.268 121.223 -0.889 0.000 2.083 68 L HA 0.074 4.419 4.340 0.009 0.000 0.209 68 L C 2.167 178.784 176.870 -0.422 0.000 1.083 68 L CA 3.042 57.324 54.840 -0.930 0.000 0.752 68 L CB -0.438 41.334 42.059 -0.479 0.000 0.899 68 L HN 0.615 nan 8.230 nan 0.000 0.433 69 D N -0.254 119.987 120.400 -0.265 0.000 2.312 69 D HA -0.089 4.556 4.640 0.009 0.000 0.211 69 D C 1.156 177.384 176.300 -0.120 0.000 0.964 69 D CA 0.697 54.609 54.000 -0.146 0.000 0.877 69 D CB 0.046 40.787 40.800 -0.098 0.000 0.924 69 D HN 0.411 nan 8.370 nan 0.000 0.515 70 K N 0.957 121.265 120.400 -0.153 0.000 2.500 70 K HA 0.031 4.356 4.320 0.009 0.000 0.206 70 K C -0.297 176.248 176.600 -0.091 0.000 1.034 70 K CA -0.179 56.049 56.287 -0.097 0.000 1.179 70 K CB 0.714 33.168 32.500 -0.077 0.000 0.884 70 K HN -0.140 nan 8.250 nan 0.000 0.493 71 D N 0.045 120.372 120.400 -0.122 0.000 2.983 71 D HA -0.223 4.422 4.640 0.009 0.000 0.225 71 D C -0.713 175.619 176.300 0.052 0.000 1.174 71 D CA 0.741 54.720 54.000 -0.035 0.000 0.831 71 D CB -1.568 39.257 40.800 0.041 0.000 1.104 71 D HN 0.333 nan 8.370 nan 0.000 0.421 72 Y N -2.955 117.337 120.300 -0.015 0.000 3.929 72 Y HA -0.271 4.283 4.550 0.007 0.000 0.225 72 Y C 0.211 176.099 175.900 -0.020 0.000 1.200 72 Y CA 0.620 58.709 58.100 -0.018 0.000 1.791 72 Y CB -1.586 36.859 38.460 -0.025 0.000 1.561 72 Y HN 0.311 nan 8.280 nan 0.000 0.657 73 L N 0.031 121.286 121.223 0.054 0.000 2.436 73 L HA 0.356 4.701 4.340 0.009 0.000 0.268 73 L C 0.224 177.083 176.870 -0.018 0.000 0.974 73 L CA -1.065 53.771 54.840 -0.007 0.000 0.826 73 L CB 2.094 44.070 42.059 -0.138 0.000 1.291 73 L HN -0.027 nan 8.230 nan 0.000 0.406 74 K N 3.920 124.319 120.400 -0.002 0.000 2.447 74 K HA 0.179 4.504 4.320 0.009 0.000 0.281 74 K C -2.251 174.340 176.600 -0.014 0.000 1.031 74 K CA -1.290 54.995 56.287 -0.003 0.000 1.019 74 K CB 0.660 33.165 32.500 0.009 0.000 0.918 74 K HN 0.175 nan 8.250 nan 0.000 0.476 75 P HA -0.090 nan 4.420 nan 0.000 0.264 75 P C -1.015 176.290 177.300 0.009 0.000 1.183 75 P CA 0.507 63.607 63.100 -0.000 0.000 0.763 75 P CB 0.360 32.062 31.700 0.004 0.000 0.807 76 D N -0.699 119.714 120.400 0.021 0.000 2.837 76 D HA -0.183 4.463 4.640 0.009 0.000 0.230 76 D C -0.075 176.241 176.300 0.026 0.000 1.152 76 D CA 0.985 55.003 54.000 0.030 0.000 0.736 76 D CB -1.222 39.594 40.800 0.027 0.000 1.084 76 D HN 0.459 nan 8.370 nan 0.000 0.429 77 D N 0.248 120.659 120.400 0.019 0.000 2.363 77 D HA 0.122 4.767 4.640 0.009 0.000 0.263 77 D C 0.795 177.116 176.300 0.035 0.000 1.258 77 D CA 0.175 54.187 54.000 0.021 0.000 0.907 77 D CB 0.697 41.504 40.800 0.012 0.000 1.107 77 D HN -0.068 nan 8.370 nan 0.000 0.495 78 S N 3.433 119.154 115.700 0.035 0.000 2.522 78 S HA -0.032 4.444 4.470 0.009 0.000 0.227 78 S C 1.696 176.323 174.600 0.044 0.000 0.986 78 S CA 0.256 58.480 58.200 0.040 0.000 0.929 78 S CB 0.199 63.419 63.200 0.033 0.000 0.769 78 S HN 0.508 nan 8.310 nan 0.000 0.529 79 R N 0.779 121.306 120.500 0.044 0.000 2.193 79 R HA 0.077 4.422 4.340 0.009 0.000 0.213 79 R C 0.047 176.386 176.300 0.065 0.000 1.055 79 R CA 0.343 56.475 56.100 0.054 0.000 0.995 79 R CB -0.068 30.264 30.300 0.052 0.000 0.893 79 R HN 0.169 nan 8.270 nan 0.000 0.459 80 V N 2.128 122.077 119.914 0.058 0.000 2.405 80 V HA 0.032 4.157 4.120 0.009 0.000 0.264 80 V C 1.416 177.537 176.094 0.045 0.000 1.048 80 V CA 0.208 62.537 62.300 0.049 0.000 0.966 80 V CB 0.967 32.816 31.823 0.043 0.000 1.015 80 V HN 0.202 nan 8.190 nan 0.000 0.477 81 I N 3.503 124.066 120.570 -0.011 0.000 2.333 81 I HA 0.177 4.352 4.170 0.009 0.000 0.246 81 I C 1.125 177.201 176.117 -0.068 0.000 1.106 81 I CA 1.214 62.478 61.300 -0.059 0.000 1.411 81 I CB 0.100 38.006 38.000 -0.156 0.000 1.082 81 I HN 0.704 nan 8.210 nan 0.000 0.420 82 A N -0.123 122.652 122.820 -0.075 0.000 2.606 82 A HA 0.707 5.033 4.320 0.009 0.000 0.293 82 A C -1.372 176.310 177.584 0.163 0.000 1.082 82 A CA -0.407 51.653 52.037 0.039 0.000 0.685 82 A CB 1.054 20.076 19.000 0.037 0.000 1.284 82 A HN 0.487 nan 8.150 nan 0.000 0.408 83 H N -1.658 117.502 119.070 0.149 0.000 3.068 83 H HA 0.721 5.280 4.556 0.006 0.000 0.342 83 H C -0.318 175.131 175.328 0.202 0.000 1.284 83 H CA -0.106 56.041 56.048 0.166 0.000 1.181 83 H CB 0.725 30.516 29.762 0.047 0.000 1.898 83 H HN 0.894 nan 8.280 nan 0.000 0.540 84 T N -0.797 113.957 114.554 0.333 0.000 2.862 84 T HA 0.374 4.729 4.350 0.009 0.000 0.276 84 T C 0.268 175.160 174.700 0.319 0.000 0.974 84 T CA -0.896 61.341 62.100 0.228 0.000 0.966 84 T CB 1.008 70.022 68.868 0.243 0.000 1.072 84 T HN 0.894 nan 8.240 nan 0.000 0.538 85 K N -0.016 120.515 120.400 0.219 0.000 2.118 85 K HA 0.466 4.791 4.320 0.009 0.000 0.240 85 K C -0.397 176.331 176.600 0.212 0.000 1.035 85 K CA -0.983 55.433 56.287 0.214 0.000 0.899 85 K CB 0.267 32.851 32.500 0.140 0.000 1.085 85 K HN 0.459 nan 8.250 nan 0.000 0.498 86 L N 2.103 123.434 121.223 0.180 0.000 2.367 86 L HA 0.303 4.648 4.340 0.009 0.000 0.275 86 L C -0.395 176.572 176.870 0.162 0.000 1.129 86 L CA -0.084 54.867 54.840 0.186 0.000 0.839 86 L CB 0.376 42.532 42.059 0.161 0.000 1.133 86 L HN 0.673 nan 8.230 nan 0.000 0.453 87 I N 1.735 122.427 120.570 0.204 0.000 2.646 87 I HA 0.922 5.097 4.170 0.009 0.000 0.299 87 I C 0.173 176.399 176.117 0.183 0.000 1.036 87 I CA -0.589 60.819 61.300 0.180 0.000 1.074 87 I CB 1.911 40.036 38.000 0.208 0.000 1.258 87 I HN 0.592 nan 8.210 nan 0.000 0.430 88 G N 2.124 110.944 108.800 0.033 0.000 2.705 88 G HA2 0.525 4.490 3.960 0.009 0.000 0.299 88 G HA3 0.525 4.490 3.960 0.009 0.000 0.299 88 G C -0.508 174.116 174.900 -0.460 0.000 1.315 88 G CA -0.611 44.365 45.100 -0.206 0.000 1.045 88 G HN 0.940 nan 8.290 nan 0.000 0.517 89 S N -1.335 113.901 115.700 -0.774 0.000 2.558 89 S HA 0.360 4.835 4.470 0.009 0.000 0.291 89 S C 1.519 176.029 174.600 -0.151 0.000 1.306 89 S CA 0.754 58.658 58.200 -0.492 0.000 1.056 89 S CB 0.694 63.716 63.200 -0.296 0.000 0.836 89 S HN 2.503 nan 8.310 nan 0.000 0.504 90 G N 1.615 110.397 108.800 -0.030 0.000 2.189 90 G HA2 -0.253 3.712 3.960 0.009 0.000 0.267 90 G HA3 -0.253 3.712 3.960 0.009 0.000 0.267 90 G C -0.096 174.815 174.900 0.019 0.000 0.975 90 G CA 0.584 45.688 45.100 0.006 0.000 0.644 90 G HN 0.853 nan 8.290 nan 0.000 0.537 91 E N 0.171 120.387 120.200 0.027 0.000 2.254 91 E HA 0.655 5.010 4.350 0.009 0.000 0.261 91 E C 0.288 176.938 176.600 0.084 0.000 1.051 91 E CA -0.460 55.967 56.400 0.046 0.000 0.902 91 E CB 1.158 30.883 29.700 0.043 0.000 1.168 91 E HN 0.563 nan 8.360 nan 0.000 0.423 92 K N 0.500 120.941 120.400 0.069 0.000 2.555 92 K HA 0.594 4.919 4.320 0.009 0.000 0.279 92 K C -1.693 174.941 176.600 0.056 0.000 0.986 92 K CA -0.821 55.509 56.287 0.071 0.000 0.880 92 K CB 2.282 34.808 32.500 0.044 0.000 1.474 92 K HN 0.377 nan 8.250 nan 0.000 0.433 93 D N -0.394 120.036 120.400 0.049 0.000 2.623 93 D HA 0.414 5.059 4.640 0.009 0.000 0.241 93 D C -1.818 174.476 176.300 -0.010 0.000 1.241 93 D CA -0.156 53.863 54.000 0.031 0.000 0.788 93 D CB 2.750 43.591 40.800 0.069 0.000 1.413 93 D HN 0.545 nan 8.370 nan 0.000 0.429 94 S N 0.697 116.377 115.700 -0.033 0.000 2.570 94 S HA 0.807 5.282 4.470 0.009 0.000 0.286 94 S C -1.761 172.800 174.600 -0.065 0.000 1.099 94 S CA -0.574 57.576 58.200 -0.084 0.000 0.913 94 S CB 1.428 64.566 63.200 -0.105 0.000 1.085 94 S HN 0.377 nan 8.310 nan 0.000 0.480 95 V N 3.139 122.998 119.914 -0.092 0.000 2.760 95 V HA 0.752 4.877 4.120 0.009 0.000 0.309 95 V C -0.975 175.097 176.094 -0.037 0.000 1.077 95 V CA -0.115 62.171 62.300 -0.023 0.000 0.910 95 V CB 2.270 34.140 31.823 0.079 0.000 1.008 95 V HN 0.981 nan 8.190 nan 0.000 0.424 96 T N 7.536 122.087 114.554 -0.006 0.000 2.824 96 T HA 0.715 5.071 4.350 0.009 0.000 0.282 96 T C -0.872 173.878 174.700 0.083 0.000 0.993 96 T CA -0.120 61.944 62.100 -0.059 0.000 0.967 96 T CB 0.919 69.720 68.868 -0.112 0.000 0.960 96 T HN 0.654 nan 8.240 nan 0.000 0.441 97 F N 0.097 120.062 119.950 0.025 0.000 2.593 97 F HA 0.753 5.283 4.527 0.005 0.000 0.320 97 F C -0.379 175.447 175.800 0.044 0.000 1.060 97 F CA -1.595 56.431 58.000 0.045 0.000 0.940 97 F CB 0.795 39.842 39.000 0.078 0.000 1.268 97 F HN 0.300 nan 8.300 nan 0.000 0.475 98 D N 1.450 122.001 120.400 0.252 0.000 2.358 98 D HA 0.124 4.769 4.640 0.009 0.000 0.258 98 D C 0.903 177.330 176.300 0.211 0.000 1.223 98 D CA 0.014 54.099 54.000 0.142 0.000 0.886 98 D CB 1.586 42.455 40.800 0.114 0.000 1.120 98 D HN 0.446 nan 8.370 nan 0.000 0.482 99 V N 3.453 123.411 119.914 0.073 0.000 2.594 99 V HA -0.216 3.909 4.120 0.009 0.000 0.253 99 V C 2.361 178.503 176.094 0.080 0.000 1.069 99 V CA 1.960 64.306 62.300 0.077 0.000 1.082 99 V CB -0.734 31.083 31.823 -0.011 0.000 0.680 99 V HN 0.756 nan 8.190 nan 0.000 0.469 100 S N -0.183 115.557 115.700 0.067 0.000 2.500 100 S HA -0.166 4.309 4.470 0.009 0.000 0.239 100 S C 1.717 176.355 174.600 0.064 0.000 0.989 100 S CA 0.971 59.205 58.200 0.057 0.000 0.951 100 S CB -0.463 62.764 63.200 0.046 0.000 0.759 100 S HN 0.652 nan 8.310 nan 0.000 0.523 101 K N 0.504 120.952 120.400 0.080 0.000 2.504 101 K HA 0.195 4.520 4.320 0.009 0.000 0.195 101 K C -0.086 176.513 176.600 -0.002 0.000 1.036 101 K CA 0.314 56.633 56.287 0.054 0.000 0.984 101 K CB -0.208 32.328 32.500 0.060 0.000 0.788 101 K HN 0.470 nan 8.250 nan 0.000 0.488 102 L N 2.025 123.227 121.223 -0.035 0.000 2.257 102 L HA 0.251 4.596 4.340 0.009 0.000 0.290 102 L C -0.349 176.587 176.870 0.110 0.000 1.044 102 L CA -0.735 54.031 54.840 -0.123 0.000 0.810 102 L CB 0.902 42.819 42.059 -0.236 0.000 1.193 102 L HN -0.221 nan 8.230 nan 0.000 0.425 103 K N 1.921 122.485 120.400 0.274 0.000 2.098 103 K HA 0.374 4.699 4.320 0.009 0.000 0.258 103 K C -0.451 176.258 176.600 0.182 0.000 0.973 103 K CA -0.714 55.686 56.287 0.189 0.000 0.898 103 K CB 1.070 33.664 32.500 0.157 0.000 1.057 103 K HN 0.329 nan 8.250 nan 0.000 0.447 104 E N 0.175 120.439 120.200 0.106 0.000 2.414 104 E HA 0.235 4.590 4.350 0.009 0.000 0.263 104 E C 1.042 177.673 176.600 0.053 0.000 1.000 104 E CA 1.255 57.702 56.400 0.077 0.000 0.914 104 E CB 0.251 29.981 29.700 0.050 0.000 0.948 104 E HN 0.705 nan 8.360 nan 0.000 0.444 105 G N 1.875 110.698 108.800 0.039 0.000 2.284 105 G HA2 -0.364 3.601 3.960 0.009 0.000 0.247 105 G HA3 -0.364 3.601 3.960 0.009 0.000 0.247 105 G C 0.374 175.252 174.900 -0.037 0.000 1.012 105 G CA 0.404 45.507 45.100 0.004 0.000 0.618 105 G HN 0.525 nan 8.290 nan 0.000 0.521 106 E N 1.328 121.494 120.200 -0.057 0.000 2.383 106 E HA 0.514 4.869 4.350 0.009 0.000 0.264 106 E C 0.293 176.685 176.600 -0.346 0.000 1.050 106 E CA -0.075 56.182 56.400 -0.238 0.000 0.896 106 E CB 0.401 29.899 29.700 -0.338 0.000 0.982 106 E HN 0.263 nan 8.360 nan 0.000 0.424 107 Q N 2.857 122.408 119.800 -0.416 0.000 2.290 107 Q HA 0.261 4.607 4.340 0.009 0.000 0.259 107 Q C -1.084 174.611 176.000 -0.508 0.000 0.941 107 Q CA -0.363 55.254 55.803 -0.310 0.000 0.912 107 Q CB 1.048 29.691 28.738 -0.159 0.000 1.244 107 Q HN 0.512 nan 8.270 nan 0.000 0.441 108 Y N 1.191 121.501 120.300 0.016 0.000 2.446 108 Y HA 0.574 5.129 4.550 0.009 0.000 0.338 108 Y C 0.327 176.248 175.900 0.034 0.000 1.055 108 Y CA -0.660 57.454 58.100 0.022 0.000 1.101 108 Y CB 1.649 40.124 38.460 0.025 0.000 1.221 108 Y HN 0.397 nan 8.280 nan 0.000 0.460 109 M N 3.852 123.573 119.600 0.203 0.000 2.457 109 M HA 0.442 4.928 4.480 0.009 0.000 0.300 109 M C -1.345 175.045 176.300 0.150 0.000 1.141 109 M CA -0.769 54.604 55.300 0.122 0.000 0.901 109 M CB 2.229 34.860 32.600 0.051 0.000 1.687 109 M HN 0.609 nan 8.290 nan 0.000 0.449 110 F N 1.364 121.313 119.950 -0.002 0.000 2.483 110 F HA 0.996 5.529 4.527 0.009 0.000 0.329 110 F C -1.078 174.685 175.800 -0.060 0.000 1.064 110 F CA -1.112 56.646 58.000 -0.403 0.000 0.986 110 F CB 1.016 39.635 39.000 -0.635 0.000 1.218 110 F HN 0.534 nan 8.300 nan 0.000 0.484 111 F N -0.360 119.494 119.950 -0.159 0.000 2.770 111 F HA 0.486 5.020 4.527 0.012 0.000 0.313 111 F C -1.573 174.379 175.800 0.254 0.000 1.154 111 F CA -1.902 56.145 58.000 0.078 0.000 0.923 111 F CB 0.268 39.238 39.000 -0.049 0.000 1.301 111 F HN 0.855 nan 8.300 nan 0.000 0.449 112 C N 2.057 121.684 119.300 0.545 0.000 2.369 112 C HA 0.778 5.243 4.460 0.009 0.000 0.358 112 C C 1.320 176.506 174.990 0.326 0.000 1.274 112 C CA 0.402 59.642 59.018 0.369 0.000 1.935 112 C CB -0.015 27.872 27.740 0.244 0.000 2.431 112 C HN 1.084 nan 8.230 nan 0.000 0.545 113 A N 4.662 127.625 122.820 0.238 0.000 2.251 113 A HA 0.527 4.853 4.320 0.009 0.000 0.209 113 A C 1.216 178.763 177.584 -0.062 0.000 1.187 113 A CA 0.663 52.820 52.037 0.201 0.000 0.823 113 A CB -0.520 18.618 19.000 0.231 0.000 0.846 113 A HN 1.366 nan 8.150 nan 0.000 0.486 114 A N 0.124 122.793 122.820 -0.252 0.000 2.425 114 A HA 0.532 4.858 4.320 0.009 0.000 0.242 114 A C 0.927 177.935 177.584 -0.959 0.000 1.077 114 A CA 0.136 51.617 52.037 -0.927 0.000 0.781 114 A CB -0.218 18.167 19.000 -1.024 0.000 1.020 114 A HN 1.503 nan 8.150 nan 0.000 0.494 115 A N 1.259 123.275 122.820 -1.341 0.000 2.563 115 A HA 0.467 4.792 4.320 0.009 0.000 0.256 115 A C 1.528 178.980 177.584 -0.220 0.000 1.056 115 A CA 1.095 52.790 52.037 -0.570 0.000 0.775 115 A CB -1.309 17.474 19.000 -0.362 0.000 0.973 115 A HN 2.711 nan 8.150 nan 0.000 0.516 116 A N 1.870 124.635 122.820 -0.093 0.000 3.413 116 A HA -0.263 4.062 4.320 0.009 0.000 0.268 116 A C 1.246 178.890 177.584 0.099 0.000 1.128 116 A CA 1.844 53.889 52.037 0.013 0.000 1.062 116 A CB -2.856 16.157 19.000 0.021 0.000 1.121 116 A HN 1.093 nan 8.150 nan 0.000 0.895 117 H N -1.199 117.813 119.070 -0.096 0.000 2.363 117 H HA 0.073 4.633 4.556 0.008 0.000 0.301 117 H C 2.630 177.917 175.328 -0.068 0.000 1.074 117 H CA 1.121 57.124 56.048 -0.074 0.000 1.354 117 H CB 0.057 29.787 29.762 -0.054 0.000 1.397 117 H HN 0.799 nan 8.280 nan 0.000 0.516 118 A N 1.253 124.127 122.820 0.090 0.000 1.930 118 A HA -0.057 4.268 4.320 0.009 0.000 0.217 118 A C 2.571 180.142 177.584 -0.022 0.000 1.175 118 A CA 1.181 53.242 52.037 0.040 0.000 0.627 118 A CB -0.637 18.373 19.000 0.017 0.000 0.815 118 A HN 0.437 nan 8.150 nan 0.000 0.443 119 A N -0.060 122.743 122.820 -0.029 0.000 1.933 119 A HA 0.196 4.521 4.320 0.009 0.000 0.218 119 A C 2.268 179.829 177.584 -0.037 0.000 1.175 119 A CA 1.731 53.743 52.037 -0.041 0.000 0.628 119 A CB -0.831 18.147 19.000 -0.037 0.000 0.814 119 A HN 1.106 nan 8.150 nan 0.000 0.444 120 A N -1.882 120.917 122.820 -0.036 0.000 2.255 120 A HA 0.437 4.763 4.320 0.009 0.000 0.206 120 A C 1.382 178.932 177.584 -0.057 0.000 1.193 120 A CA 1.179 53.183 52.037 -0.054 0.000 0.794 120 A CB -1.034 17.915 19.000 -0.086 0.000 0.794 120 A HN 2.108 nan 8.150 nan 0.000 0.481 121 A N -2.283 120.512 122.820 -0.041 0.000 3.335 121 A HA -0.146 4.180 4.320 0.009 0.000 0.228 121 A C 0.519 178.102 177.584 -0.000 0.000 1.322 121 A CA 0.742 52.764 52.037 -0.024 0.000 1.050 121 A CB -2.654 16.334 19.000 -0.019 0.000 1.126 121 A HN 0.475 nan 8.150 nan 0.000 0.793 122 M N 0.552 120.133 119.600 -0.032 0.000 3.254 122 M HA 0.241 4.726 4.480 0.009 0.000 0.257 122 M C 0.461 176.929 176.300 0.281 0.000 1.490 122 M CA 1.050 56.324 55.300 -0.043 0.000 1.620 122 M CB -0.649 31.704 32.600 -0.413 0.000 1.157 122 M HN 0.543 nan 8.290 nan 0.000 0.541 123 K N -0.050 120.493 120.400 0.238 0.000 2.607 123 K HA 0.893 5.218 4.320 0.009 0.000 0.287 123 K C -0.918 175.399 176.600 -0.472 0.000 0.996 123 K CA -1.135 55.100 56.287 -0.087 0.000 0.876 123 K CB 1.698 34.157 32.500 -0.068 0.000 1.496 123 K HN 0.327 nan 8.250 nan 0.000 0.415 124 G N 0.089 108.188 108.800 -1.167 0.000 2.548 124 G HA2 0.488 4.453 3.960 0.009 0.000 0.301 124 G HA3 0.488 4.453 3.960 0.009 0.000 0.301 124 G C -1.288 173.268 174.900 -0.573 0.000 1.349 124 G CA -0.434 44.172 45.100 -0.822 0.000 0.792 124 G HN 0.827 nan 8.290 nan 0.000 0.481 125 T N -1.640 112.875 114.554 -0.065 0.000 2.909 125 T HA 0.675 5.030 4.350 0.009 0.000 0.286 125 T C -0.296 174.612 174.700 0.346 0.000 1.002 125 T CA -0.504 61.659 62.100 0.105 0.000 1.074 125 T CB 1.795 70.719 68.868 0.093 0.000 0.984 125 T HN 0.845 nan 8.240 nan 0.000 0.495 126 L N 1.918 123.333 121.223 0.320 0.000 2.356 126 L HA 0.649 4.994 4.340 0.009 0.000 0.277 126 L C -0.915 176.081 176.870 0.209 0.000 0.996 126 L CA -0.286 54.732 54.840 0.297 0.000 0.822 126 L CB 1.942 44.197 42.059 0.326 0.000 1.256 126 L HN 0.913 nan 8.230 nan 0.000 0.413 127 T N 5.460 120.086 114.554 0.120 0.000 2.879 127 T HA 0.409 4.764 4.350 0.009 0.000 0.290 127 T C -0.294 174.421 174.700 0.026 0.000 0.993 127 T CA -0.465 61.694 62.100 0.098 0.000 0.975 127 T CB 1.444 70.362 68.868 0.083 0.000 0.981 127 T HN 0.420 nan 8.240 nan 0.000 0.439 128 L N 2.975 124.224 121.223 0.044 0.000 2.513 128 L HA 0.452 4.798 4.340 0.009 0.000 0.272 128 L C 0.832 177.710 176.870 0.013 0.000 1.187 128 L CA 0.229 55.073 54.840 0.007 0.000 0.895 128 L CB -0.026 42.057 42.059 0.040 0.000 1.147 128 L HN 0.819 nan 8.230 nan 0.000 0.483 129 K N 0.000 120.396 120.400 -0.006 0.000 2.780 129 K HA 0.000 4.325 4.320 0.009 0.000 0.191 129 K CA 0.000 56.291 56.287 0.006 0.000 0.838 129 K CB 0.000 32.503 32.500 0.005 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543