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 2hx8_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC SPHQGAGMKG TLTLK 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.801 174.090 -0.481 0.000 1.270 3 c CA 0.000 56.303 56.329 -0.044 0.000 1.963 3 c CB 0.000 42.481 42.510 -0.049 0.000 2.134 4 S N -0.033 115.349 115.700 -0.531 0.000 2.550 4 S HA 0.867 5.156 4.470 -0.302 0.000 0.270 4 S C -1.689 172.590 174.600 -0.535 0.000 1.145 4 S CA -0.310 57.434 58.200 -0.760 0.000 0.852 4 S CB 1.992 64.930 63.200 -0.437 0.000 1.119 4 S HN 0.643 nan 8.310 nan 0.000 0.465 5 V N 2.651 122.236 119.914 -0.548 0.000 2.888 5 V HA 0.566 4.505 4.120 -0.302 0.000 0.309 5 V C -1.851 174.065 176.094 -0.297 0.000 1.114 5 V CA -0.700 61.434 62.300 -0.276 0.000 0.940 5 V CB 2.220 33.977 31.823 -0.110 0.000 1.021 5 V HN 0.957 nan 8.190 nan 0.000 0.426 6 D N 5.864 126.145 120.400 -0.198 0.000 2.232 6 D HA 0.591 5.050 4.640 -0.302 0.000 0.242 6 D C -0.451 175.765 176.300 -0.140 0.000 1.093 6 D CA 0.395 54.295 54.000 -0.166 0.000 0.845 6 D CB 1.694 42.431 40.800 -0.106 0.000 1.124 6 D HN 0.471 nan 8.370 nan 0.000 0.467 7 I N 1.724 122.204 120.570 -0.149 0.000 2.545 7 I HA 0.217 4.206 4.170 -0.302 0.000 0.292 7 I C -0.205 175.935 176.117 0.039 0.000 1.040 7 I CA -0.748 60.496 61.300 -0.094 0.000 1.068 7 I CB 1.941 39.782 38.000 -0.265 0.000 1.251 7 I HN -0.012 nan 8.210 nan 0.000 0.424 8 Q N 3.544 123.418 119.800 0.123 0.000 2.337 8 Q HA 0.618 4.777 4.340 -0.302 0.000 0.266 8 Q C -0.284 175.846 176.000 0.216 0.000 1.023 8 Q CA -0.762 55.132 55.803 0.152 0.000 0.829 8 Q CB 2.699 31.499 28.738 0.103 0.000 1.306 8 Q HN 0.818 nan 8.270 nan 0.000 0.449 9 G N 1.932 110.792 108.800 0.101 0.000 2.416 9 G HA2 0.415 4.194 3.960 -0.302 0.000 0.324 9 G HA3 0.415 4.194 3.960 -0.302 0.000 0.324 9 G C -0.648 174.071 174.900 -0.303 0.000 1.194 9 G CA -0.424 44.504 45.100 -0.286 0.000 0.922 9 G HN 0.644 nan 8.290 nan 0.000 0.467 10 N N 0.386 118.940 118.700 -0.242 0.000 2.725 10 N HA 0.268 4.827 4.740 -0.302 0.000 0.312 10 N C 0.051 175.600 175.510 0.064 0.000 1.295 10 N CA -0.933 52.094 53.050 -0.038 0.000 0.914 10 N CB 0.907 39.396 38.487 0.004 0.000 1.177 10 N HN 0.152 nan 8.380 nan 0.000 0.601 11 D N -0.908 119.568 120.400 0.127 0.000 2.378 11 D HA -0.027 4.432 4.640 -0.302 0.000 0.227 11 D C 0.229 176.546 176.300 0.029 0.000 1.012 11 D CA 0.865 54.942 54.000 0.128 0.000 0.905 11 D CB 0.013 40.883 40.800 0.117 0.000 0.895 11 D HN 0.553 nan 8.370 nan 0.000 0.532 12 Q N -0.581 119.211 119.800 -0.014 0.000 2.188 12 Q HA 0.279 4.438 4.340 -0.302 0.000 0.212 12 Q C 0.204 176.129 176.000 -0.125 0.000 0.846 12 Q CA -0.210 55.559 55.803 -0.056 0.000 0.989 12 Q CB 0.391 29.107 28.738 -0.036 0.000 1.114 12 Q HN 0.115 nan 8.270 nan 0.000 0.488 13 M N 0.536 120.025 119.600 -0.185 0.000 2.537 13 M HA -0.269 4.030 4.480 -0.302 0.000 0.205 13 M C -1.026 175.084 176.300 -0.317 0.000 0.450 13 M CA 0.977 56.082 55.300 -0.324 0.000 0.553 13 M CB -1.634 30.744 32.600 -0.370 0.000 2.046 13 M HN 0.250 nan 8.290 nan 0.000 0.797 14 Q N -0.379 119.235 119.800 -0.309 0.000 2.353 14 Q HA 0.685 4.843 4.340 -0.302 0.000 0.268 14 Q C -0.737 175.127 176.000 -0.227 0.000 1.045 14 Q CA -0.725 54.954 55.803 -0.207 0.000 0.811 14 Q CB 1.810 30.503 28.738 -0.075 0.000 1.305 14 Q HN 0.155 nan 8.270 nan 0.000 0.447 15 F N 1.852 121.785 119.950 -0.029 0.000 2.371 15 F HA 0.113 4.790 4.527 0.250 0.000 0.329 15 F C 1.537 177.374 175.800 0.061 0.000 1.107 15 F CA -0.694 57.333 58.000 0.044 0.000 1.137 15 F CB 0.609 39.743 39.000 0.223 0.000 1.214 15 F HN 0.592 nan 8.300 nan 0.000 0.536 16 N N -0.621 118.251 118.700 0.287 0.000 2.398 16 N HA -0.028 4.530 4.740 -0.302 0.000 0.188 16 N C -0.029 175.578 175.510 0.161 0.000 1.122 16 N CA 0.298 53.448 53.050 0.168 0.000 0.866 16 N CB 0.124 38.677 38.487 0.110 0.000 0.970 16 N HN 0.525 nan 8.380 nan 0.000 0.462 17 T N 0.038 114.726 114.554 0.224 0.000 2.900 17 T HA 0.383 4.552 4.350 -0.302 0.000 0.303 17 T C -0.906 174.014 174.700 0.368 0.000 1.142 17 T CA -0.742 61.487 62.100 0.216 0.000 1.007 17 T CB 0.986 69.937 68.868 0.138 0.000 1.156 17 T HN 0.271 nan 8.240 nan 0.000 0.490 18 N N 1.464 120.350 118.700 0.310 0.000 2.238 18 N HA 0.486 5.044 4.740 -0.302 0.000 0.235 18 N C -0.613 175.076 175.510 0.298 0.000 1.209 18 N CA -0.299 52.934 53.050 0.305 0.000 0.879 18 N CB 1.056 39.629 38.487 0.145 0.000 1.136 18 N HN 0.671 nan 8.380 nan 0.000 0.517 19 A N 0.509 123.541 122.820 0.353 0.000 2.509 19 A HA 0.561 4.699 4.320 -0.302 0.000 0.282 19 A C -1.362 176.361 177.584 0.230 0.000 1.054 19 A CA -0.600 51.608 52.037 0.285 0.000 0.820 19 A CB 0.405 19.500 19.000 0.158 0.000 1.333 19 A HN 0.209 nan 8.150 nan 0.000 0.409 20 I N 2.522 123.241 120.570 0.248 0.000 2.412 20 I HA 0.502 4.490 4.170 -0.302 0.000 0.296 20 I C 0.417 176.570 176.117 0.060 0.000 0.987 20 I CA -0.402 60.960 61.300 0.104 0.000 1.180 20 I CB 2.398 40.414 38.000 0.027 0.000 1.340 20 I HN 0.694 nan 8.210 nan 0.000 0.455 21 T N 3.082 117.644 114.554 0.014 0.000 2.797 21 T HA 0.630 4.798 4.350 -0.302 0.000 0.279 21 T C -0.514 174.101 174.700 -0.142 0.000 0.991 21 T CA -0.754 61.326 62.100 -0.032 0.000 0.979 21 T CB 1.640 70.513 68.868 0.008 0.000 0.943 21 T HN 0.176 nan 8.240 nan 0.000 0.444 22 V N 3.461 123.228 119.914 -0.245 0.000 2.347 22 V HA 0.292 4.230 4.120 -0.302 0.000 0.280 22 V C 0.330 176.339 176.094 -0.142 0.000 1.021 22 V CA -0.892 61.169 62.300 -0.399 0.000 0.847 22 V CB 1.300 32.741 31.823 -0.637 0.000 0.990 22 V HN 0.998 nan 8.190 nan 0.000 0.444 23 D N 4.676 125.046 120.400 -0.049 0.000 2.450 23 D HA 0.108 4.567 4.640 -0.302 0.000 0.247 23 D C 1.117 177.406 176.300 -0.018 0.000 1.162 23 D CA 0.477 54.470 54.000 -0.011 0.000 0.879 23 D CB 1.647 42.459 40.800 0.019 0.000 1.163 23 D HN 0.673 nan 8.370 nan 0.000 0.472 24 K N 2.014 122.406 120.400 -0.013 0.000 2.442 24 K HA -0.121 4.018 4.320 -0.302 0.000 0.198 24 K C 1.917 178.515 176.600 -0.003 0.000 1.042 24 K CA 1.559 57.841 56.287 -0.008 0.000 0.958 24 K CB -0.660 31.842 32.500 0.003 0.000 0.766 24 K HN 0.590 nan 8.250 nan 0.000 0.474 25 S N -0.700 115.000 115.700 -0.001 0.000 2.496 25 S HA 0.012 4.301 4.470 -0.302 0.000 0.224 25 S C 1.157 175.756 174.600 -0.003 0.000 0.996 25 S CA 0.172 58.371 58.200 -0.000 0.000 0.927 25 S CB -1.086 62.114 63.200 0.000 0.000 0.774 25 S HN 0.514 nan 8.310 nan 0.000 0.524 26 c N 2.768 121.369 118.600 0.001 0.000 2.634 26 c HA 0.555 4.943 4.570 -0.302 0.000 0.418 26 c C 2.055 176.136 174.090 -0.016 0.000 1.373 26 c CA 0.285 56.614 56.329 -0.001 0.000 1.756 26 c CB -0.008 42.525 42.510 0.038 0.000 2.589 26 c HN 0.747 nan 8.230 nan 0.000 0.602 27 K N 2.126 122.509 120.400 -0.027 0.000 2.098 27 K HA 0.079 4.218 4.320 -0.302 0.000 0.203 27 K C 0.793 177.360 176.600 -0.055 0.000 1.051 27 K CA 1.089 57.358 56.287 -0.031 0.000 0.957 27 K CB -0.093 32.391 32.500 -0.027 0.000 0.738 27 K HN 0.829 nan 8.250 nan 0.000 0.447 28 Q N -2.116 117.633 119.800 -0.085 0.000 2.433 28 Q HA 0.740 4.899 4.340 -0.302 0.000 0.279 28 Q C -1.622 174.264 176.000 -0.189 0.000 1.105 28 Q CA -0.727 54.980 55.803 -0.160 0.000 0.815 28 Q CB 2.043 30.693 28.738 -0.147 0.000 1.403 28 Q HN 0.416 nan 8.270 nan 0.000 0.435 29 F N -0.179 119.399 119.950 -0.621 0.000 2.556 29 F HA 0.692 5.021 4.527 -0.330 0.000 0.314 29 F C -0.962 174.467 175.800 -0.617 0.000 1.106 29 F CA -0.280 57.335 58.000 -0.641 0.000 0.911 29 F CB 2.069 40.591 39.000 -0.796 0.000 1.190 29 F HN 0.394 nan 8.300 nan 0.000 0.448 30 T N 4.877 118.817 114.554 -1.023 0.000 2.841 30 T HA 0.604 4.773 4.350 -0.302 0.000 0.283 30 T C -1.248 172.955 174.700 -0.829 0.000 1.000 30 T CA -0.590 61.099 62.100 -0.684 0.000 0.977 30 T CB 1.719 70.302 68.868 -0.475 0.000 0.979 30 T HN 0.335 nan 8.240 nan 0.000 0.446 31 V N 4.343 123.909 119.914 -0.580 0.000 2.417 31 V HA 0.434 4.373 4.120 -0.302 0.000 0.291 31 V C -0.445 175.378 176.094 -0.452 0.000 1.024 31 V CA -1.028 60.879 62.300 -0.656 0.000 0.861 31 V CB 1.558 32.707 31.823 -1.124 0.000 0.985 31 V HN 0.779 nan 8.190 nan 0.000 0.436 32 N N 4.559 123.037 118.700 -0.369 0.000 2.501 32 N HA 0.403 4.962 4.740 -0.302 0.000 0.245 32 N C -0.837 174.566 175.510 -0.178 0.000 0.974 32 N CA -0.414 52.501 53.050 -0.224 0.000 0.941 32 N CB 2.147 40.526 38.487 -0.181 0.000 1.122 32 N HN 0.500 nan 8.380 nan 0.000 0.507 33 L N 2.232 123.389 121.223 -0.109 0.000 2.312 33 L HA 0.492 4.651 4.340 -0.302 0.000 0.281 33 L C 0.261 177.172 176.870 0.069 0.000 1.070 33 L CA 0.003 54.843 54.840 -0.000 0.000 0.805 33 L CB 0.915 43.032 42.059 0.097 0.000 1.174 33 L HN 0.589 nan 8.230 nan 0.000 0.434 34 S N 2.583 118.350 115.700 0.112 0.000 2.697 34 S HA 0.576 4.864 4.470 -0.302 0.000 0.289 34 S C -1.004 173.739 174.600 0.239 0.000 1.149 34 S CA -0.660 57.630 58.200 0.150 0.000 0.850 34 S CB 1.530 64.787 63.200 0.095 0.000 1.151 34 S HN 0.762 nan 8.310 nan 0.000 0.491 35 H N 1.223 120.370 119.070 0.129 0.000 2.651 35 H HA 0.510 4.897 4.556 -0.283 0.000 0.252 35 H C -3.226 172.167 175.328 0.109 0.000 1.365 35 H CA -1.915 54.230 56.048 0.162 0.000 1.539 35 H CB 0.730 30.599 29.762 0.179 0.000 1.621 35 H HN 0.378 nan 8.280 nan 0.000 0.526 36 P HA 0.370 nan 4.420 nan 0.000 0.270 36 P C 0.568 178.047 177.300 0.299 0.000 1.223 36 P CA 1.079 64.311 63.100 0.220 0.000 0.785 36 P CB 0.978 32.761 31.700 0.139 0.000 0.923 37 G N 1.265 110.162 108.800 0.161 0.000 2.352 37 G HA2 -0.132 3.647 3.960 -0.302 0.000 0.324 37 G HA3 -0.132 3.647 3.960 -0.302 0.000 0.324 37 G C -0.241 174.688 174.900 0.048 0.000 1.249 37 G CA -0.393 44.787 45.100 0.134 0.000 1.053 37 G HN 0.458 nan 8.290 nan 0.000 0.492 38 N N -0.475 118.242 118.700 0.028 0.000 2.118 38 N HA 0.189 4.747 4.740 -0.302 0.000 0.226 38 N C 0.199 175.685 175.510 -0.040 0.000 1.305 38 N CA 0.045 53.087 53.050 -0.013 0.000 0.890 38 N CB 1.033 39.525 38.487 0.007 0.000 1.118 38 N HN 0.422 nan 8.380 nan 0.000 0.511 39 L N 3.178 124.373 121.223 -0.047 0.000 2.307 39 L HA 0.458 4.617 4.340 -0.302 0.000 0.282 39 L C -2.074 174.723 176.870 -0.122 0.000 1.051 39 L CA -1.569 53.246 54.840 -0.042 0.000 0.804 39 L CB 1.507 43.583 42.059 0.029 0.000 1.197 39 L HN -0.200 nan 8.230 nan 0.000 0.431 40 P HA 0.079 nan 4.420 nan 0.000 0.276 40 P C -0.027 177.252 177.300 -0.034 0.000 1.261 40 P CA -0.639 62.418 63.100 -0.073 0.000 0.800 40 P CB 1.182 32.862 31.700 -0.034 0.000 1.066 41 K N 1.217 121.607 120.400 -0.017 0.000 2.103 41 K HA -0.188 3.951 4.320 -0.302 0.000 0.207 41 K C 1.426 178.064 176.600 0.064 0.000 1.048 41 K CA 1.908 58.215 56.287 0.034 0.000 0.930 41 K CB -0.385 32.140 32.500 0.042 0.000 0.716 41 K HN 0.434 nan 8.250 nan 0.000 0.444 42 N N -0.098 118.631 118.700 0.047 0.000 2.461 42 N HA -0.060 4.498 4.740 -0.302 0.000 0.188 42 N C 0.993 176.543 175.510 0.067 0.000 1.134 42 N CA 0.553 53.640 53.050 0.062 0.000 0.878 42 N CB 0.517 39.026 38.487 0.037 0.000 0.972 42 N HN 0.068 nan 8.380 nan 0.000 0.456 43 V N -0.743 119.205 119.914 0.057 0.000 3.090 43 V HA 0.305 4.244 4.120 -0.302 0.000 0.237 43 V C 0.437 176.578 176.094 0.078 0.000 1.209 43 V CA 0.565 62.900 62.300 0.058 0.000 1.209 43 V CB -0.001 31.843 31.823 0.035 0.000 0.971 43 V HN 0.335 nan 8.190 nan 0.000 0.477 44 M N 1.275 120.917 119.600 0.070 0.000 3.093 44 M HA 0.618 4.917 4.480 -0.302 0.000 0.336 44 M C -0.292 175.991 176.300 -0.029 0.000 1.637 44 M CA -0.225 55.111 55.300 0.059 0.000 0.543 44 M CB 0.580 33.207 32.600 0.045 0.000 1.571 44 M HN 0.142 nan 8.290 nan 0.000 0.431 45 G N 1.303 110.114 108.800 0.017 0.000 2.400 45 G HA2 0.623 4.402 3.960 -0.302 0.000 0.301 45 G HA3 0.623 4.402 3.960 -0.302 0.000 0.301 45 G C -1.120 173.743 174.900 -0.062 0.000 1.154 45 G CA -0.254 44.853 45.100 0.012 0.000 0.852 45 G HN 0.650 nan 8.290 nan 0.000 0.511 46 H N 0.365 119.591 119.070 0.261 0.000 2.690 46 H HA 0.405 4.805 4.556 -0.261 0.000 0.368 46 H C -0.197 175.282 175.328 0.251 0.000 1.150 46 H CA -0.786 55.383 56.048 0.202 0.000 1.174 46 H CB 2.386 32.205 29.762 0.094 0.000 1.684 46 H HN 0.693 nan 8.280 nan 0.000 0.538 47 N N 0.258 119.203 118.700 0.407 0.000 2.653 47 N HA 0.281 4.839 4.740 -0.302 0.000 0.294 47 N C -1.499 174.327 175.510 0.526 0.000 1.305 47 N CA -0.968 52.322 53.050 0.400 0.000 0.827 47 N CB 1.715 40.385 38.487 0.304 0.000 1.415 47 N HN 0.631 nan 8.380 nan 0.000 0.546 48 W N 0.467 121.914 121.300 0.245 0.000 2.619 48 W HA 0.691 5.065 4.660 -0.477 0.000 0.327 48 W C -1.966 174.570 176.519 0.028 0.000 1.027 48 W CA -0.526 56.916 57.345 0.162 0.000 1.233 48 W CB 1.238 30.725 29.460 0.046 0.000 1.370 48 W HN 0.362 nan 8.180 nan 0.000 0.453 49 V N 7.255 126.751 119.914 -0.696 0.000 2.709 49 V HA 0.538 4.476 4.120 -0.302 0.000 0.308 49 V C -1.205 174.081 176.094 -1.347 0.000 1.062 49 V CA -1.036 60.776 62.300 -0.813 0.000 0.901 49 V CB 1.561 32.889 31.823 -0.824 0.000 1.003 49 V HN 0.412 nan 8.190 nan 0.000 0.425 50 L N 4.353 125.059 121.223 -0.861 0.000 2.362 50 L HA 0.933 5.091 4.340 -0.302 0.000 0.275 50 L C -0.062 176.659 176.870 -0.248 0.000 0.998 50 L CA 0.421 54.880 54.840 -0.634 0.000 0.820 50 L CB 1.883 43.600 42.059 -0.569 0.000 1.270 50 L HN 0.960 nan 8.230 nan 0.000 0.415 51 S N 1.118 116.816 115.700 -0.003 0.000 2.671 51 S HA 0.723 5.011 4.470 -0.302 0.000 0.277 51 S C -0.318 174.429 174.600 0.245 0.000 1.165 51 S CA -0.154 58.136 58.200 0.150 0.000 0.822 51 S CB 1.040 64.382 63.200 0.235 0.000 1.150 51 S HN 0.893 nan 8.310 nan 0.000 0.479 52 T N -1.083 113.581 114.554 0.183 0.000 2.856 52 T HA 0.530 4.698 4.350 -0.302 0.000 0.306 52 T C 1.653 176.355 174.700 0.004 0.000 1.062 52 T CA -0.142 61.972 62.100 0.024 0.000 1.083 52 T CB 0.302 69.130 68.868 -0.066 0.000 0.984 52 T HN 1.358 nan 8.240 nan 0.000 0.542 53 A N 1.872 124.647 122.820 -0.074 0.000 1.940 53 A HA 0.122 4.261 4.320 -0.302 0.000 0.219 53 A C 2.678 180.220 177.584 -0.071 0.000 1.176 53 A CA 1.895 53.895 52.037 -0.063 0.000 0.631 53 A CB -1.529 17.420 19.000 -0.085 0.000 0.814 53 A HN 1.290 nan 8.150 nan 0.000 0.446 54 A N -0.468 122.309 122.820 -0.072 0.000 1.933 54 A HA -0.155 3.983 4.320 -0.302 0.000 0.218 54 A C 1.703 179.255 177.584 -0.053 0.000 1.175 54 A CA 1.829 53.829 52.037 -0.062 0.000 0.628 54 A CB -0.416 18.550 19.000 -0.057 0.000 0.814 54 A HN 0.429 nan 8.150 nan 0.000 0.444 55 D N -1.207 119.174 120.400 -0.031 0.000 2.347 55 D HA -0.005 4.454 4.640 -0.302 0.000 0.213 55 D C 1.732 178.009 176.300 -0.037 0.000 0.985 55 D CA 0.572 54.564 54.000 -0.014 0.000 0.879 55 D CB -0.124 40.692 40.800 0.027 0.000 0.919 55 D HN 0.557 nan 8.370 nan 0.000 0.526 56 M N 0.383 119.932 119.600 -0.086 0.000 2.080 56 M HA -0.305 3.993 4.480 -0.302 0.000 0.260 56 M C 2.106 178.196 176.300 -0.350 0.000 1.068 56 M CA 1.664 56.792 55.300 -0.287 0.000 1.109 56 M CB 0.129 32.491 32.600 -0.396 0.000 1.342 56 M HN -0.180 nan 8.290 nan 0.000 0.405 57 Q N 0.134 119.795 119.800 -0.232 0.000 2.050 57 Q HA -0.086 4.072 4.340 -0.302 0.000 0.202 57 Q C 1.873 177.790 176.000 -0.137 0.000 0.980 57 Q CA 2.468 58.154 55.803 -0.194 0.000 0.840 57 Q CB -0.994 27.664 28.738 -0.134 0.000 0.898 57 Q HN 0.647 nan 8.270 nan 0.000 0.424 58 G N -0.522 108.223 108.800 -0.092 0.000 2.418 58 G HA2 -0.203 3.575 3.960 -0.302 0.000 0.217 58 G HA3 -0.203 3.575 3.960 -0.302 0.000 0.217 58 G C 1.471 176.351 174.900 -0.033 0.000 1.158 58 G CA 1.006 46.076 45.100 -0.050 0.000 0.771 58 G HN 0.306 nan 8.290 nan 0.000 0.545 59 V N 0.514 120.414 119.914 -0.023 0.000 2.332 59 V HA -0.195 3.743 4.120 -0.302 0.000 0.248 59 V C 3.030 179.144 176.094 0.034 0.000 1.055 59 V CA 1.640 63.966 62.300 0.043 0.000 1.038 59 V CB -0.468 31.456 31.823 0.168 0.000 0.651 59 V HN 0.254 nan 8.190 nan 0.000 0.450 60 V N -0.349 119.524 119.914 -0.069 0.000 2.270 60 V HA -0.259 3.680 4.120 -0.302 0.000 0.245 60 V C 2.571 178.641 176.094 -0.040 0.000 1.043 60 V CA 2.625 64.881 62.300 -0.073 0.000 1.014 60 V CB -1.011 30.676 31.823 -0.226 0.000 0.645 60 V HN 0.603 nan 8.190 nan 0.000 0.447 61 T N -0.073 114.448 114.554 -0.055 0.000 2.684 61 T HA -0.211 3.958 4.350 -0.302 0.000 0.267 61 T C 1.628 176.326 174.700 -0.004 0.000 1.036 61 T CA 1.872 63.952 62.100 -0.033 0.000 1.148 61 T CB -0.407 68.437 68.868 -0.039 0.000 0.863 61 T HN 0.486 nan 8.240 nan 0.000 0.436 62 D N 0.603 121.003 120.400 0.001 0.000 2.183 62 D HA 0.020 4.479 4.640 -0.302 0.000 0.203 62 D C 2.328 178.647 176.300 0.032 0.000 0.969 62 D CA 1.027 55.035 54.000 0.013 0.000 0.842 62 D CB -0.729 40.077 40.800 0.009 0.000 0.957 62 D HN 0.484 nan 8.370 nan 0.000 0.484 63 G N 0.625 109.454 108.800 0.048 0.000 2.394 63 G HA2 -0.202 3.577 3.960 -0.302 0.000 0.214 63 G HA3 -0.202 3.577 3.960 -0.302 0.000 0.214 63 G C 1.678 176.666 174.900 0.147 0.000 1.176 63 G CA 0.378 45.529 45.100 0.085 0.000 0.786 63 G HN 0.156 nan 8.290 nan 0.000 0.533 64 M N 0.976 120.644 119.600 0.114 0.000 2.082 64 M HA -0.099 4.199 4.480 -0.302 0.000 0.258 64 M C 3.012 179.404 176.300 0.154 0.000 1.069 64 M CA 1.616 56.999 55.300 0.138 0.000 1.102 64 M CB -0.281 32.325 32.600 0.010 0.000 1.336 64 M HN 0.318 nan 8.290 nan 0.000 0.404 65 A N -0.651 122.215 122.820 0.078 0.000 1.972 65 A HA -0.123 4.015 4.320 -0.302 0.000 0.219 65 A C 2.235 179.847 177.584 0.046 0.000 1.169 65 A CA 1.976 54.044 52.037 0.052 0.000 0.635 65 A CB -0.684 18.331 19.000 0.026 0.000 0.810 65 A HN 0.463 nan 8.150 nan 0.000 0.446 66 S N -1.156 114.571 115.700 0.045 0.000 2.423 66 S HA 0.334 4.623 4.470 -0.302 0.000 0.231 66 S C 1.216 175.790 174.600 -0.043 0.000 1.014 66 S CA 0.864 59.066 58.200 0.004 0.000 0.965 66 S CB -0.580 62.619 63.200 -0.001 0.000 0.785 66 S HN 1.724 nan 8.310 nan 0.000 0.495 67 G N 0.674 109.455 108.800 -0.033 0.000 2.756 67 G HA2 -0.158 3.620 3.960 -0.302 0.000 0.678 67 G HA3 -0.158 3.620 3.960 -0.302 0.000 0.678 67 G C 0.132 174.604 174.900 -0.713 0.000 1.349 67 G CA -0.241 44.737 45.100 -0.202 0.000 0.847 67 G HN 0.306 nan 8.290 nan 0.000 0.548 68 L N 0.467 121.188 121.223 -0.836 0.000 2.042 68 L HA 0.109 4.268 4.340 -0.302 0.000 0.210 68 L C 2.948 179.556 176.870 -0.436 0.000 1.076 68 L CA 3.714 58.027 54.840 -0.878 0.000 0.749 68 L CB -1.048 40.805 42.059 -0.344 0.000 0.893 68 L HN 1.241 nan 8.230 nan 0.000 0.432 69 D N -1.074 119.171 120.400 -0.259 0.000 2.264 69 D HA -0.163 4.295 4.640 -0.302 0.000 0.208 69 D C 1.846 178.069 176.300 -0.128 0.000 0.966 69 D CA 1.360 55.272 54.000 -0.146 0.000 0.864 69 D CB -0.481 40.263 40.800 -0.094 0.000 0.933 69 D HN 0.566 nan 8.370 nan 0.000 0.499 70 K N -0.222 120.077 120.400 -0.168 0.000 2.446 70 K HA 0.179 4.317 4.320 -0.302 0.000 0.203 70 K C -0.313 176.218 176.600 -0.115 0.000 1.027 70 K CA 0.201 56.422 56.287 -0.111 0.000 1.166 70 K CB 0.679 33.129 32.500 -0.085 0.000 0.869 70 K HN 0.026 nan 8.250 nan 0.000 0.504 71 D N 0.154 120.454 120.400 -0.166 0.000 2.837 71 D HA -0.214 4.245 4.640 -0.302 0.000 0.230 71 D C -0.904 175.405 176.300 0.014 0.000 1.152 71 D CA 0.844 54.797 54.000 -0.077 0.000 0.736 71 D CB -1.462 39.356 40.800 0.030 0.000 1.084 71 D HN 0.361 nan 8.370 nan 0.000 0.429 72 Y N -3.060 117.235 120.300 -0.008 0.000 3.491 72 Y HA -0.281 4.088 4.550 -0.302 0.000 0.215 72 Y C 0.420 176.309 175.900 -0.019 0.000 1.219 72 Y CA 0.602 58.693 58.100 -0.014 0.000 1.485 72 Y CB -1.687 36.763 38.460 -0.017 0.000 1.450 72 Y HN 0.333 nan 8.280 nan 0.000 0.603 73 L N -0.150 121.098 121.223 0.041 0.000 2.408 73 L HA 0.377 4.535 4.340 -0.302 0.000 0.268 73 L C 0.222 177.076 176.870 -0.026 0.000 0.986 73 L CA -1.171 53.659 54.840 -0.016 0.000 0.820 73 L CB 2.141 44.111 42.059 -0.148 0.000 1.303 73 L HN 0.011 nan 8.230 nan 0.000 0.411 74 K N 3.571 123.965 120.400 -0.011 0.000 2.447 74 K HA 0.201 4.340 4.320 -0.302 0.000 0.281 74 K C -2.274 174.315 176.600 -0.018 0.000 1.031 74 K CA -1.210 55.072 56.287 -0.008 0.000 1.019 74 K CB 0.697 33.199 32.500 0.003 0.000 0.918 74 K HN 0.175 nan 8.250 nan 0.000 0.476 75 P HA -0.052 nan 4.420 nan 0.000 0.264 75 P C -0.747 176.558 177.300 0.009 0.000 1.183 75 P CA 0.542 63.640 63.100 -0.003 0.000 0.763 75 P CB 0.370 32.071 31.700 0.002 0.000 0.807 76 D N 0.299 120.713 120.400 0.022 0.000 2.811 76 D HA -0.206 4.253 4.640 -0.302 0.000 0.231 76 D C -0.347 175.971 176.300 0.031 0.000 1.157 76 D CA 0.702 54.722 54.000 0.035 0.000 0.716 76 D CB -1.267 39.551 40.800 0.030 0.000 1.077 76 D HN 0.306 nan 8.370 nan 0.000 0.428 77 D N -0.663 119.750 120.400 0.023 0.000 2.382 77 D HA 0.084 4.542 4.640 -0.302 0.000 0.259 77 D C 1.343 177.665 176.300 0.036 0.000 1.224 77 D CA 0.770 54.784 54.000 0.023 0.000 0.894 77 D CB 0.673 41.480 40.800 0.011 0.000 1.127 77 D HN 0.227 nan 8.370 nan 0.000 0.487 78 S N 3.974 119.694 115.700 0.034 0.000 2.474 78 S HA -0.141 4.148 4.470 -0.302 0.000 0.235 78 S C 1.550 176.175 174.600 0.041 0.000 0.997 78 S CA 0.536 58.759 58.200 0.037 0.000 0.949 78 S CB 0.008 63.227 63.200 0.031 0.000 0.766 78 S HN 0.524 nan 8.310 nan 0.000 0.517 79 R N 0.508 121.033 120.500 0.042 0.000 2.275 79 R HA 0.231 4.390 4.340 -0.302 0.000 0.199 79 R C -0.317 176.018 176.300 0.059 0.000 0.989 79 R CA 0.197 56.327 56.100 0.050 0.000 1.016 79 R CB -0.011 30.318 30.300 0.049 0.000 0.918 79 R HN 0.278 nan 8.270 nan 0.000 0.473 80 V N 2.084 122.030 119.914 0.053 0.000 2.353 80 V HA 0.080 4.019 4.120 -0.302 0.000 0.264 80 V C 1.416 177.530 176.094 0.033 0.000 1.049 80 V CA -0.048 62.279 62.300 0.044 0.000 0.896 80 V CB 1.033 32.888 31.823 0.052 0.000 1.025 80 V HN 0.197 nan 8.190 nan 0.000 0.475 81 I N 3.474 124.027 120.570 -0.029 0.000 2.252 81 I HA 0.045 4.034 4.170 -0.302 0.000 0.245 81 I C 1.139 177.191 176.117 -0.108 0.000 1.102 81 I CA 1.465 62.712 61.300 -0.088 0.000 1.385 81 I CB 0.060 37.942 38.000 -0.198 0.000 1.064 81 I HN 0.714 nan 8.210 nan 0.000 0.414 82 A N -0.266 122.488 122.820 -0.111 0.000 2.605 82 A HA 0.680 4.818 4.320 -0.302 0.000 0.294 82 A C -1.326 176.333 177.584 0.126 0.000 1.062 82 A CA -0.486 51.543 52.037 -0.015 0.000 0.682 82 A CB 0.947 19.884 19.000 -0.105 0.000 1.278 82 A HN 0.477 nan 8.150 nan 0.000 0.410 83 H N -1.530 117.620 119.070 0.133 0.000 3.064 83 H HA 0.765 5.136 4.556 -0.308 0.000 0.352 83 H C -0.219 175.236 175.328 0.211 0.000 1.260 83 H CA -0.132 56.017 56.048 0.169 0.000 1.160 83 H CB 0.792 30.589 29.762 0.058 0.000 1.879 83 H HN 0.925 nan 8.280 nan 0.000 0.544 84 T N -1.036 113.718 114.554 0.333 0.000 2.849 84 T HA 0.372 4.540 4.350 -0.302 0.000 0.276 84 T C 0.260 175.169 174.700 0.348 0.000 0.971 84 T CA -0.872 61.370 62.100 0.236 0.000 0.949 84 T CB 0.943 69.963 68.868 0.253 0.000 1.093 84 T HN 0.902 nan 8.240 nan 0.000 0.545 85 K N -0.148 120.393 120.400 0.235 0.000 2.117 85 K HA 0.496 4.635 4.320 -0.302 0.000 0.240 85 K C -0.419 176.316 176.600 0.224 0.000 1.031 85 K CA -1.001 55.421 56.287 0.225 0.000 0.909 85 K CB 0.283 32.873 32.500 0.149 0.000 1.097 85 K HN 0.426 nan 8.250 nan 0.000 0.492 86 L N 2.076 123.415 121.223 0.193 0.000 2.380 86 L HA 0.325 4.484 4.340 -0.302 0.000 0.273 86 L C -0.396 176.580 176.870 0.178 0.000 1.138 86 L CA -0.017 54.946 54.840 0.205 0.000 0.832 86 L CB 0.421 42.590 42.059 0.183 0.000 1.124 86 L HN 0.697 nan 8.230 nan 0.000 0.454 87 I N 1.409 122.108 120.570 0.215 0.000 2.730 87 I HA 0.889 4.878 4.170 -0.302 0.000 0.298 87 I C 0.074 176.324 176.117 0.221 0.000 1.089 87 I CA -0.634 60.783 61.300 0.195 0.000 1.041 87 I CB 1.964 40.093 38.000 0.214 0.000 1.235 87 I HN 0.606 nan 8.210 nan 0.000 0.423 88 G N 2.547 111.399 108.800 0.086 0.000 2.705 88 G HA2 0.491 4.269 3.960 -0.302 0.000 0.299 88 G HA3 0.491 4.269 3.960 -0.302 0.000 0.299 88 G C -0.735 173.931 174.900 -0.391 0.000 1.315 88 G CA -0.865 44.176 45.100 -0.098 0.000 1.045 88 G HN 0.695 nan 8.290 nan 0.000 0.517 89 S N -0.907 114.323 115.700 -0.784 0.000 2.552 89 S HA 0.379 4.668 4.470 -0.302 0.000 0.289 89 S C 1.476 175.958 174.600 -0.196 0.000 1.304 89 S CA 1.095 58.917 58.200 -0.631 0.000 1.063 89 S CB 0.754 63.693 63.200 -0.436 0.000 0.848 89 S HN 1.994 nan 8.310 nan 0.000 0.499 90 G N 2.355 111.115 108.800 -0.067 0.000 2.234 90 G HA2 -0.230 3.548 3.960 -0.302 0.000 0.260 90 G HA3 -0.230 3.548 3.960 -0.302 0.000 0.260 90 G C -0.115 174.792 174.900 0.011 0.000 0.987 90 G CA 0.250 45.343 45.100 -0.012 0.000 0.625 90 G HN 0.659 nan 8.290 nan 0.000 0.532 91 E N 0.410 120.623 120.200 0.021 0.000 2.280 91 E HA 0.677 4.845 4.350 -0.302 0.000 0.264 91 E C 0.317 176.967 176.600 0.083 0.000 1.064 91 E CA 0.171 56.599 56.400 0.047 0.000 0.900 91 E CB 1.062 30.792 29.700 0.049 0.000 1.123 91 E HN 0.653 nan 8.360 nan 0.000 0.418 92 K N 1.249 121.691 120.400 0.069 0.000 2.532 92 K HA 0.521 4.660 4.320 -0.302 0.000 0.265 92 K C -1.745 174.889 176.600 0.057 0.000 0.948 92 K CA -0.807 55.520 56.287 0.067 0.000 0.842 92 K CB 2.142 34.663 32.500 0.036 0.000 1.392 92 K HN 0.601 nan 8.250 nan 0.000 0.436 93 D N -0.626 119.806 120.400 0.052 0.000 2.717 93 D HA 0.605 5.064 4.640 -0.302 0.000 0.223 93 D C -1.160 175.138 176.300 -0.003 0.000 1.240 93 D CA 0.083 54.105 54.000 0.037 0.000 0.801 93 D CB 2.190 43.036 40.800 0.076 0.000 1.556 93 D HN 0.455 nan 8.370 nan 0.000 0.462 94 S N 0.497 116.179 115.700 -0.031 0.000 2.566 94 S HA 0.786 5.074 4.470 -0.302 0.000 0.298 94 S C -1.326 173.233 174.600 -0.068 0.000 1.083 94 S CA -0.740 57.410 58.200 -0.084 0.000 0.978 94 S CB 1.965 65.103 63.200 -0.105 0.000 1.073 94 S HN 0.382 nan 8.310 nan 0.000 0.491 95 V N 2.180 122.037 119.914 -0.094 0.000 2.760 95 V HA 0.733 4.672 4.120 -0.302 0.000 0.309 95 V C -1.078 174.993 176.094 -0.039 0.000 1.077 95 V CA -0.100 62.180 62.300 -0.033 0.000 0.910 95 V CB 2.285 34.138 31.823 0.050 0.000 1.008 95 V HN 0.931 nan 8.190 nan 0.000 0.424 96 T N 7.340 121.891 114.554 -0.006 0.000 2.841 96 T HA 0.784 4.953 4.350 -0.302 0.000 0.283 96 T C -0.957 173.797 174.700 0.091 0.000 1.000 96 T CA -0.140 61.927 62.100 -0.055 0.000 0.977 96 T CB 1.139 69.940 68.868 -0.113 0.000 0.979 96 T HN 0.742 nan 8.240 nan 0.000 0.446 97 F N -0.626 119.333 119.950 0.016 0.000 2.613 97 F HA 0.690 5.027 4.527 -0.317 0.000 0.314 97 F C -0.931 174.893 175.800 0.040 0.000 1.075 97 F CA -1.441 56.581 58.000 0.036 0.000 0.945 97 F CB 0.904 39.941 39.000 0.063 0.000 1.310 97 F HN 0.212 nan 8.300 nan 0.000 0.467 98 D N 1.868 122.376 120.400 0.180 0.000 2.348 98 D HA 0.178 4.637 4.640 -0.302 0.000 0.253 98 D C 1.253 177.646 176.300 0.155 0.000 1.161 98 D CA -0.073 53.978 54.000 0.084 0.000 0.876 98 D CB 2.190 43.043 40.800 0.089 0.000 1.160 98 D HN 0.494 nan 8.370 nan 0.000 0.459 99 V N 2.558 122.489 119.914 0.027 0.000 2.720 99 V HA -0.249 3.690 4.120 -0.302 0.000 0.256 99 V C 2.368 178.503 176.094 0.069 0.000 1.082 99 V CA 1.986 64.316 62.300 0.050 0.000 1.101 99 V CB -0.634 31.175 31.823 -0.022 0.000 0.693 99 V HN 0.621 nan 8.190 nan 0.000 0.479 100 S N 0.055 115.791 115.700 0.061 0.000 2.465 100 S HA -0.222 4.067 4.470 -0.302 0.000 0.241 100 S C 1.757 176.400 174.600 0.071 0.000 1.000 100 S CA 1.158 59.392 58.200 0.057 0.000 0.964 100 S CB -0.464 62.764 63.200 0.047 0.000 0.763 100 S HN 0.661 nan 8.310 nan 0.000 0.512 101 K N 0.532 120.991 120.400 0.098 0.000 2.439 101 K HA 0.183 4.322 4.320 -0.302 0.000 0.197 101 K C 0.187 176.804 176.600 0.029 0.000 1.041 101 K CA 0.371 56.704 56.287 0.077 0.000 0.970 101 K CB -0.257 32.299 32.500 0.092 0.000 0.773 101 K HN 0.459 nan 8.250 nan 0.000 0.479 102 L N 0.999 122.223 121.223 0.002 0.000 2.322 102 L HA 0.237 4.395 4.340 -0.302 0.000 0.279 102 L C -0.114 176.821 176.870 0.108 0.000 1.036 102 L CA -0.779 54.023 54.840 -0.063 0.000 0.807 102 L CB 1.524 43.454 42.059 -0.215 0.000 1.226 102 L HN -0.262 nan 8.230 nan 0.000 0.433 103 K N 1.552 122.104 120.400 0.253 0.000 2.259 103 K HA 0.617 4.755 4.320 -0.302 0.000 0.252 103 K C -0.200 176.507 176.600 0.179 0.000 0.936 103 K CA -0.126 56.268 56.287 0.178 0.000 0.810 103 K CB 1.682 34.274 32.500 0.154 0.000 1.143 103 K HN 0.760 nan 8.250 nan 0.000 0.427 104 E N 0.323 120.587 120.200 0.106 0.000 2.413 104 E HA 0.410 4.579 4.350 -0.302 0.000 0.263 104 E C 1.341 177.977 176.600 0.059 0.000 1.015 104 E CA 0.246 56.696 56.400 0.082 0.000 0.916 104 E CB -0.221 29.510 29.700 0.053 0.000 0.947 104 E HN 1.986 nan 8.360 nan 0.000 0.440 105 G N 0.676 109.501 108.800 0.041 0.000 2.284 105 G HA2 -0.252 3.527 3.960 -0.302 0.000 0.247 105 G HA3 -0.252 3.527 3.960 -0.302 0.000 0.247 105 G C 0.617 175.495 174.900 -0.036 0.000 1.012 105 G CA 0.676 45.779 45.100 0.006 0.000 0.618 105 G HN 0.996 nan 8.290 nan 0.000 0.521 106 E N 1.328 121.493 120.200 -0.058 0.000 2.349 106 E HA 0.606 4.775 4.350 -0.302 0.000 0.265 106 E C 0.390 176.762 176.600 -0.380 0.000 1.064 106 E CA -0.150 56.103 56.400 -0.245 0.000 0.886 106 E CB 0.360 29.854 29.700 -0.344 0.000 1.036 106 E HN 0.488 nan 8.360 nan 0.000 0.413 107 Q N 2.270 121.806 119.800 -0.441 0.000 2.271 107 Q HA 0.363 4.521 4.340 -0.302 0.000 0.258 107 Q C -1.149 174.533 176.000 -0.529 0.000 0.936 107 Q CA -0.603 54.998 55.803 -0.338 0.000 0.909 107 Q CB 1.326 29.966 28.738 -0.164 0.000 1.253 107 Q HN 0.497 nan 8.270 nan 0.000 0.440 108 Y N 1.085 121.397 120.300 0.020 0.000 2.468 108 Y HA 0.546 4.912 4.550 -0.306 0.000 0.342 108 Y C -0.073 175.852 175.900 0.041 0.000 1.021 108 Y CA -0.999 57.117 58.100 0.026 0.000 1.079 108 Y CB 1.520 39.995 38.460 0.025 0.000 1.226 108 Y HN 0.381 nan 8.280 nan 0.000 0.460 109 M N 3.787 123.513 119.600 0.210 0.000 2.464 109 M HA 0.399 4.697 4.480 -0.302 0.000 0.308 109 M C -1.020 175.364 176.300 0.140 0.000 1.127 109 M CA -0.891 54.494 55.300 0.141 0.000 0.913 109 M CB 1.785 34.452 32.600 0.111 0.000 1.689 109 M HN 0.672 nan 8.290 nan 0.000 0.445 110 F N 1.580 121.499 119.950 -0.052 0.000 2.483 110 F HA 0.979 5.280 4.527 -0.377 0.000 0.329 110 F C -1.075 174.645 175.800 -0.132 0.000 1.064 110 F CA -1.083 56.628 58.000 -0.483 0.000 0.986 110 F CB 1.205 39.745 39.000 -0.766 0.000 1.218 110 F HN 0.529 nan 8.300 nan 0.000 0.484 111 F N -0.173 119.672 119.950 -0.174 0.000 2.799 111 F HA 0.469 4.815 4.527 -0.302 0.000 0.316 111 F C -1.595 174.351 175.800 0.242 0.000 1.155 111 F CA -2.000 56.048 58.000 0.079 0.000 0.916 111 F CB 0.272 39.244 39.000 -0.047 0.000 1.294 111 F HN 0.847 nan 8.300 nan 0.000 0.447 112 C N 2.623 122.240 119.300 0.528 0.000 2.285 112 C HA 0.543 4.821 4.460 -0.302 0.000 0.335 112 C C 1.765 176.935 174.990 0.300 0.000 1.267 112 C CA 0.479 59.707 59.018 0.351 0.000 1.762 112 C CB -0.176 27.661 27.740 0.162 0.000 2.365 112 C HN 1.046 nan 8.230 nan 0.000 0.527 113 S N 5.888 121.748 115.700 0.266 0.000 2.368 113 S HA -0.054 4.234 4.470 -0.302 0.000 0.225 113 S C -0.638 173.930 174.600 -0.053 0.000 1.030 113 S CA 1.591 59.917 58.200 0.211 0.000 0.999 113 S CB -1.346 61.986 63.200 0.219 0.000 0.844 113 S HN 0.810 nan 8.310 nan 0.000 0.459 114 P HA -0.029 nan 4.420 nan 0.000 0.223 114 P C 0.226 177.198 177.300 -0.547 0.000 1.151 114 P CA 1.312 64.016 63.100 -0.660 0.000 0.787 114 P CB -0.351 30.662 31.700 -1.144 0.000 0.788 115 H N -1.897 117.132 119.070 -0.069 0.000 2.784 115 H HA 0.178 4.547 4.556 -0.311 0.000 0.273 115 H C 2.070 177.367 175.328 -0.052 0.000 1.112 115 H CA -0.306 55.706 56.048 -0.060 0.000 1.162 115 H CB 0.236 29.972 29.762 -0.044 0.000 1.586 115 H HN -0.030 nan 8.280 nan 0.000 0.548 116 Q N 1.268 121.099 119.800 0.051 0.000 2.135 116 Q HA -0.105 4.054 4.340 -0.302 0.000 0.204 116 Q C 2.124 178.099 176.000 -0.042 0.000 0.981 116 Q CA 1.730 57.539 55.803 0.010 0.000 0.856 116 Q CB -0.243 28.452 28.738 -0.072 0.000 0.902 116 Q HN 0.621 nan 8.270 nan 0.000 0.425 117 G N -0.129 108.643 108.800 -0.047 0.000 2.471 117 G HA2 -0.051 3.728 3.960 -0.302 0.000 0.219 117 G HA3 -0.051 3.728 3.960 -0.302 0.000 0.219 117 G C 1.167 176.050 174.900 -0.027 0.000 1.125 117 G CA 0.669 45.739 45.100 -0.051 0.000 0.775 117 G HN 0.442 nan 8.290 nan 0.000 0.548 118 A N -0.552 122.267 122.820 -0.001 0.000 2.379 118 A HA 0.528 4.667 4.320 -0.302 0.000 0.236 118 A C 1.756 179.328 177.584 -0.020 0.000 1.272 118 A CA 1.042 53.077 52.037 -0.003 0.000 0.886 118 A CB -0.283 18.728 19.000 0.018 0.000 0.962 118 A HN 1.445 nan 8.150 nan 0.000 0.504 119 G N -1.255 107.533 108.800 -0.021 0.000 2.159 119 G HA2 -0.236 3.543 3.960 -0.302 0.000 0.227 119 G HA3 -0.236 3.543 3.960 -0.302 0.000 0.227 119 G C 0.290 175.181 174.900 -0.015 0.000 0.986 119 G CA 0.190 45.276 45.100 -0.025 0.000 0.651 119 G HN 0.485 nan 8.290 nan 0.000 0.523 120 M N 1.607 121.198 119.600 -0.015 0.000 3.237 120 M HA 0.415 4.714 4.480 -0.302 0.000 0.266 120 M C 0.506 176.902 176.300 0.160 0.000 1.456 120 M CA 0.338 55.613 55.300 -0.042 0.000 1.593 120 M CB -0.416 32.058 32.600 -0.211 0.000 1.129 120 M HN 0.424 nan 8.290 nan 0.000 0.547 121 K N 1.607 122.089 120.400 0.136 0.000 2.578 121 K HA 0.936 5.074 4.320 -0.302 0.000 0.287 121 K C -1.090 175.300 176.600 -0.349 0.000 1.010 121 K CA -1.151 55.110 56.287 -0.044 0.000 0.889 121 K CB 1.521 33.992 32.500 -0.049 0.000 1.514 121 K HN 0.381 nan 8.250 nan 0.000 0.424 122 G N 0.037 108.304 108.800 -0.888 0.000 2.550 122 G HA2 0.465 4.244 3.960 -0.302 0.000 0.293 122 G HA3 0.465 4.244 3.960 -0.302 0.000 0.293 122 G C -1.279 173.296 174.900 -0.542 0.000 1.402 122 G CA -0.444 44.203 45.100 -0.755 0.000 0.784 122 G HN 0.823 nan 8.290 nan 0.000 0.482 123 T N -1.745 112.770 114.554 -0.064 0.000 2.922 123 T HA 0.701 4.870 4.350 -0.302 0.000 0.285 123 T C -0.300 174.615 174.700 0.360 0.000 1.005 123 T CA -0.567 61.604 62.100 0.117 0.000 1.061 123 T CB 1.807 70.736 68.868 0.101 0.000 1.007 123 T HN 0.921 nan 8.240 nan 0.000 0.502 124 L N 1.632 123.048 121.223 0.321 0.000 2.381 124 L HA 0.671 4.830 4.340 -0.302 0.000 0.274 124 L C -0.992 176.006 176.870 0.213 0.000 0.988 124 L CA -0.274 54.733 54.840 0.279 0.000 0.824 124 L CB 2.023 44.255 42.059 0.288 0.000 1.263 124 L HN 0.923 nan 8.230 nan 0.000 0.410 125 T N 5.012 119.640 114.554 0.123 0.000 2.886 125 T HA 0.473 4.641 4.350 -0.302 0.000 0.292 125 T C -0.362 174.361 174.700 0.037 0.000 1.012 125 T CA -0.512 61.654 62.100 0.111 0.000 0.982 125 T CB 1.753 70.674 68.868 0.087 0.000 1.018 125 T HN 0.411 nan 8.240 nan 0.000 0.451 126 L N 2.358 123.614 121.223 0.055 0.000 2.417 126 L HA 0.659 4.817 4.340 -0.302 0.000 0.268 126 L C 0.632 177.512 176.870 0.016 0.000 1.158 126 L CA 0.045 54.891 54.840 0.011 0.000 0.819 126 L CB 0.345 42.427 42.059 0.037 0.000 1.112 126 L HN 0.879 nan 8.230 nan 0.000 0.458 127 K N 0.000 120.399 120.400 -0.001 0.000 2.780 127 K HA 0.000 4.139 4.320 -0.302 0.000 0.191 127 K CA 0.000 56.292 56.287 0.008 0.000 0.838 127 K CB 0.000 32.505 32.500 0.008 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543