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 2r9h_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.277 176.300 -0.039 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 1 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 2 I N 1.229 121.773 120.570 -0.043 0.000 2.618 2 I HA 0.168 4.338 4.170 -0.001 0.000 0.284 2 I C 0.052 176.144 176.117 -0.043 0.000 1.146 2 I CA -0.534 60.745 61.300 -0.034 0.000 1.425 2 I CB 0.826 38.807 38.000 -0.032 0.000 1.383 2 I HN 0.289 nan 8.210 nan 0.000 0.562 3 V N 8.048 127.949 119.914 -0.022 0.000 2.350 3 V HA 0.298 4.417 4.120 -0.001 0.000 0.276 3 V C 0.229 176.320 176.094 -0.005 0.000 1.028 3 V CA -0.455 61.837 62.300 -0.013 0.000 0.860 3 V CB 1.220 33.042 31.823 -0.001 0.000 0.990 3 V HN 0.440 nan 8.190 nan 0.000 0.453 4 L N 4.916 126.135 121.223 -0.006 0.000 2.307 4 L HA 0.606 4.946 4.340 -0.001 0.000 0.282 4 L C 0.192 177.082 176.870 0.033 0.000 1.051 4 L CA -0.044 54.797 54.840 0.002 0.000 0.804 4 L CB 1.646 43.688 42.059 -0.029 0.000 1.197 4 L HN 0.549 nan 8.230 nan 0.000 0.431 5 T N 2.274 116.854 114.554 0.044 0.000 2.841 5 T HA 0.344 4.693 4.350 -0.001 0.000 0.285 5 T C -0.653 174.094 174.700 0.078 0.000 0.991 5 T CA -0.706 61.429 62.100 0.058 0.000 0.966 5 T CB 1.573 70.470 68.868 0.048 0.000 0.962 5 T HN 0.456 nan 8.240 nan 0.000 0.438 6 Q N 1.631 121.485 119.800 0.091 0.000 2.314 6 Q HA 0.401 4.741 4.340 -0.001 0.000 0.259 6 Q C 1.020 177.080 176.000 0.100 0.000 0.951 6 Q CA -0.516 55.361 55.803 0.124 0.000 0.909 6 Q CB 1.940 30.768 28.738 0.150 0.000 1.236 6 Q HN 0.686 nan 8.270 nan 0.000 0.444 7 S N 3.469 119.232 115.700 0.104 0.000 2.380 7 S HA -0.026 4.443 4.470 -0.001 0.000 0.217 7 S C -1.420 173.213 174.600 0.055 0.000 1.036 7 S CA 0.789 59.032 58.200 0.072 0.000 1.050 7 S CB -0.578 62.663 63.200 0.069 0.000 1.016 7 S HN 0.526 nan 8.310 nan 0.000 0.419 8 P HA 0.391 nan 4.420 nan 0.000 0.282 8 P C -0.197 177.128 177.300 0.041 0.000 1.274 8 P CA -0.007 63.115 63.100 0.036 0.000 0.770 8 P CB 1.216 32.930 31.700 0.024 0.000 0.867 9 A N 4.228 127.068 122.820 0.034 0.000 1.930 9 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 9 A C 0.822 178.420 177.584 0.024 0.000 1.175 9 A CA 1.215 53.270 52.037 0.030 0.000 0.627 9 A CB -0.497 18.518 19.000 0.026 0.000 0.815 9 A HN 0.561 nan 8.150 nan 0.000 0.443 10 I N -0.258 120.327 120.570 0.024 0.000 2.607 10 I HA 0.424 4.594 4.170 -0.001 0.000 0.290 10 I C -0.557 175.575 176.117 0.025 0.000 1.129 10 I CA -0.369 60.947 61.300 0.026 0.000 1.042 10 I CB 2.105 40.119 38.000 0.023 0.000 1.242 10 I HN 0.470 nan 8.210 nan 0.000 0.421 11 M N 3.226 122.843 119.600 0.029 0.000 2.501 11 M HA 0.723 5.203 4.480 -0.001 0.000 0.293 11 M C -1.626 174.694 176.300 0.032 0.000 1.192 11 M CA -0.385 54.928 55.300 0.022 0.000 0.886 11 M CB 2.467 35.071 32.600 0.006 0.000 1.710 11 M HN 0.334 nan 8.290 nan 0.000 0.457 12 S N 1.562 117.282 115.700 0.033 0.000 2.482 12 S HA 0.976 5.445 4.470 -0.001 0.000 0.303 12 S C -0.982 173.636 174.600 0.030 0.000 1.091 12 S CA -0.658 57.571 58.200 0.049 0.000 1.057 12 S CB 1.796 65.037 63.200 0.068 0.000 1.031 12 S HN 0.925 nan 8.310 nan 0.000 0.485 13 A N 1.605 124.442 122.820 0.027 0.000 2.574 13 A HA 0.846 5.165 4.320 -0.001 0.000 0.297 13 A C -0.879 176.708 177.584 0.005 0.000 1.062 13 A CA -0.724 51.317 52.037 0.007 0.000 0.686 13 A CB 1.027 20.015 19.000 -0.020 0.000 1.285 13 A HN 1.034 nan 8.150 nan 0.000 0.403 14 A N 2.278 125.097 122.820 -0.002 0.000 2.331 14 A HA 0.758 5.077 4.320 -0.001 0.000 0.283 14 A C -2.569 174.999 177.584 -0.027 0.000 1.142 14 A CA -1.606 50.423 52.037 -0.013 0.000 0.812 14 A CB -0.335 18.662 19.000 -0.005 0.000 1.074 14 A HN 0.507 nan 8.150 nan 0.000 0.497 15 P HA 0.178 nan 4.420 nan 0.000 0.263 15 P C 1.136 178.414 177.300 -0.036 0.000 1.175 15 P CA 2.147 65.224 63.100 -0.038 0.000 0.761 15 P CB 0.573 32.251 31.700 -0.037 0.000 0.794 16 G N 1.869 110.643 108.800 -0.043 0.000 2.284 16 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 16 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 16 G C 0.033 174.905 174.900 -0.046 0.000 1.009 16 G CA -0.333 44.743 45.100 -0.040 0.000 0.625 16 G HN 0.510 nan 8.290 nan 0.000 0.501 17 D N 1.167 121.538 120.400 -0.048 0.000 2.382 17 D HA 0.368 5.007 4.640 -0.001 0.000 0.240 17 D C 0.568 176.824 176.300 -0.073 0.000 1.146 17 D CA 0.261 54.230 54.000 -0.052 0.000 0.897 17 D CB 1.040 41.812 40.800 -0.045 0.000 1.197 17 D HN 0.442 nan 8.370 nan 0.000 0.432 18 K N 1.018 121.376 120.400 -0.070 0.000 2.258 18 K HA 0.346 4.665 4.320 -0.001 0.000 0.284 18 K C -1.187 175.356 176.600 -0.095 0.000 1.051 18 K CA -0.491 55.743 56.287 -0.088 0.000 0.923 18 K CB 0.631 33.088 32.500 -0.072 0.000 1.046 18 K HN 0.082 nan 8.250 nan 0.000 0.474 19 V N 3.543 123.378 119.914 -0.131 0.000 2.540 19 V HA 0.387 4.507 4.120 -0.001 0.000 0.302 19 V C -0.723 175.278 176.094 -0.155 0.000 1.035 19 V CA -0.709 61.509 62.300 -0.137 0.000 0.873 19 V CB 2.105 33.832 31.823 -0.161 0.000 0.992 19 V HN 0.887 nan 8.190 nan 0.000 0.428 20 T N 6.187 120.668 114.554 -0.123 0.000 2.928 20 T HA 0.607 4.957 4.350 -0.001 0.000 0.296 20 T C -0.433 174.210 174.700 -0.094 0.000 1.000 20 T CA -0.502 61.527 62.100 -0.118 0.000 0.989 20 T CB 1.340 70.163 68.868 -0.074 0.000 1.005 20 T HN 0.739 nan 8.240 nan 0.000 0.442 21 M N 1.020 120.549 119.600 -0.118 0.000 2.664 21 M HA 0.800 5.279 4.480 -0.001 0.000 0.314 21 M C -1.237 175.109 176.300 0.077 0.000 1.200 21 M CA -0.619 54.663 55.300 -0.031 0.000 0.916 21 M CB 2.135 34.708 32.600 -0.045 0.000 1.717 21 M HN 0.342 nan 8.290 nan 0.000 0.470 22 T N 1.287 115.947 114.554 0.177 0.000 2.841 22 T HA 0.452 4.802 4.350 -0.001 0.000 0.283 22 T C -1.377 173.519 174.700 0.326 0.000 1.000 22 T CA -0.528 61.723 62.100 0.251 0.000 0.977 22 T CB 1.418 70.372 68.868 0.143 0.000 0.979 22 T HN 0.810 nan 8.240 nan 0.000 0.446 23 c N 3.521 122.350 118.600 0.382 0.000 2.293 23 c HA 0.727 5.297 4.570 -0.001 0.000 0.323 23 c C 0.024 174.222 174.090 0.180 0.000 1.240 23 c CA -0.286 56.169 56.329 0.210 0.000 1.497 23 c CB -1.032 41.470 42.510 -0.014 0.000 2.171 23 c HN 0.893 nan 8.230 nan 0.000 0.465 24 S N 3.682 119.454 115.700 0.120 0.000 2.472 24 S HA 0.843 5.312 4.470 -0.001 0.000 0.303 24 S C -0.191 174.451 174.600 0.070 0.000 1.099 24 S CA -0.422 57.838 58.200 0.100 0.000 1.077 24 S CB 1.635 64.879 63.200 0.075 0.000 1.031 24 S HN 1.079 nan 8.310 nan 0.000 0.487 25 A N 1.555 124.418 122.820 0.072 0.000 2.340 25 A HA 0.670 4.989 4.320 -0.001 0.000 0.331 25 A C 1.120 178.725 177.584 0.034 0.000 1.140 25 A CA -0.489 51.574 52.037 0.045 0.000 0.801 25 A CB 0.847 19.877 19.000 0.051 0.000 1.234 25 A HN 0.844 nan 8.150 nan 0.000 0.469 26 S N 1.178 116.890 115.700 0.020 0.000 2.357 26 S HA -0.030 4.440 4.470 -0.001 0.000 0.221 26 S C 1.176 175.787 174.600 0.017 0.000 1.031 26 S CA 1.555 59.765 58.200 0.017 0.000 0.982 26 S CB -0.385 62.821 63.200 0.010 0.000 0.853 26 S HN 0.646 nan 8.310 nan 0.000 0.458 27 S N 0.606 116.317 115.700 0.018 0.000 2.496 27 S HA 0.574 5.043 4.470 -0.001 0.000 0.260 27 S C -0.056 174.561 174.600 0.030 0.000 1.122 27 S CA -0.627 57.585 58.200 0.021 0.000 1.019 27 S CB 0.579 63.790 63.200 0.019 0.000 1.226 27 S HN 0.372 nan 8.310 nan 0.000 0.502 28 S N 1.464 117.183 115.700 0.033 0.000 2.474 28 S HA 0.588 5.057 4.470 -0.001 0.000 0.321 28 S C -0.705 173.927 174.600 0.053 0.000 1.080 28 S CA -0.732 57.495 58.200 0.044 0.000 1.106 28 S CB -0.072 63.148 63.200 0.033 0.000 0.984 28 S HN 0.507 nan 8.310 nan 0.000 0.464 29 V N 3.190 123.154 119.914 0.084 0.000 2.630 29 V HA 0.971 5.090 4.120 -0.001 0.000 0.305 29 V C -0.153 175.994 176.094 0.090 0.000 1.046 29 V CA -0.822 61.510 62.300 0.052 0.000 0.934 29 V CB 1.453 33.260 31.823 -0.028 0.000 1.003 29 V HN 0.836 nan 8.190 nan 0.000 0.451 30 S N 1.942 117.647 115.700 0.008 0.000 2.536 30 S HA 0.746 5.215 4.470 -0.001 0.000 0.287 30 S C -0.950 173.599 174.600 -0.086 0.000 1.101 30 S CA -0.756 57.413 58.200 -0.051 0.000 0.950 30 S CB 0.873 64.033 63.200 -0.067 0.000 1.056 30 S HN 1.312 nan 8.310 nan 0.000 0.481 31 Y N 0.727 121.001 120.300 -0.043 0.000 2.900 31 Y HA -0.199 4.350 4.550 -0.000 0.000 0.132 31 Y C 0.285 175.918 175.900 -0.444 0.000 1.815 31 Y CA 0.514 58.533 58.100 -0.135 0.000 1.009 31 Y CB -1.594 36.858 38.460 -0.014 0.000 1.622 31 Y HN 0.871 nan 8.280 nan 0.000 0.332 32 I N 0.010 120.264 120.570 -0.527 0.000 2.676 32 I HA 0.743 4.913 4.170 -0.001 0.000 0.309 32 I C 0.163 175.950 176.117 -0.551 0.000 0.990 32 I CA -0.922 59.946 61.300 -0.720 0.000 1.168 32 I CB 1.488 38.981 38.000 -0.845 0.000 1.343 32 I HN 0.250 nan 8.210 nan 0.000 0.482 33 H N 2.006 120.992 119.070 -0.139 0.000 2.569 33 H HA 0.420 4.975 4.556 -0.000 0.000 0.357 33 H C -1.756 173.481 175.328 -0.151 0.000 1.153 33 H CA -0.645 55.384 56.048 -0.030 0.000 1.193 33 H CB 1.279 31.068 29.762 0.046 0.000 1.602 33 H HN 0.673 nan 8.280 nan 0.000 0.523 34 W N 1.265 122.642 121.300 0.129 0.000 2.666 34 W HA 0.439 5.098 4.660 -0.001 0.000 0.334 34 W C -0.933 175.591 176.519 0.010 0.000 1.051 34 W CA -0.574 56.894 57.345 0.205 0.000 1.224 34 W CB 1.096 30.730 29.460 0.290 0.000 1.405 34 W HN 0.392 nan 8.180 nan 0.000 0.513 35 Y N 1.110 121.764 120.300 0.589 0.000 2.409 35 Y HA 0.320 4.869 4.550 -0.001 0.000 0.343 35 Y C 0.037 176.064 175.900 0.212 0.000 0.973 35 Y CA -1.399 56.941 58.100 0.401 0.000 1.064 35 Y CB 1.963 40.613 38.460 0.316 0.000 1.207 35 Y HN 0.332 nan 8.280 nan 0.000 0.452 36 Q N 3.085 122.906 119.800 0.035 0.000 2.271 36 Q HA 0.358 4.697 4.340 -0.001 0.000 0.258 36 Q C -1.240 174.594 176.000 -0.277 0.000 0.936 36 Q CA -0.786 54.689 55.803 -0.546 0.000 0.909 36 Q CB 1.403 29.369 28.738 -1.287 0.000 1.253 36 Q HN 0.798 nan 8.270 nan 0.000 0.440 37 Q N 4.081 123.716 119.800 -0.274 0.000 2.464 37 Q HA 0.288 4.628 4.340 -0.001 0.000 0.256 37 Q C -1.166 174.729 176.000 -0.175 0.000 1.020 37 Q CA -0.475 55.256 55.803 -0.120 0.000 0.716 37 Q CB 1.070 29.852 28.738 0.073 0.000 1.230 37 Q HN 0.549 nan 8.270 nan 0.000 0.494 38 K N 0.862 121.147 120.400 -0.191 0.000 2.187 38 K HA 0.131 4.451 4.320 -0.001 0.000 0.247 38 K C 0.129 176.679 176.600 -0.083 0.000 1.019 38 K CA -0.163 56.035 56.287 -0.148 0.000 0.893 38 K CB 0.801 33.221 32.500 -0.134 0.000 1.025 38 K HN 0.467 nan 8.250 nan 0.000 0.500 39 S N 0.250 115.910 115.700 -0.066 0.000 2.546 39 S HA 0.125 4.595 4.470 -0.001 0.000 0.290 39 S C 0.922 175.501 174.600 -0.036 0.000 1.290 39 S CA 0.826 59.001 58.200 -0.041 0.000 1.069 39 S CB -0.424 62.753 63.200 -0.038 0.000 0.846 39 S HN 0.802 nan 8.310 nan 0.000 0.495 40 G N 3.350 112.135 108.800 -0.026 0.000 2.225 40 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.267 40 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.267 40 G C 0.185 175.067 174.900 -0.029 0.000 1.024 40 G CA 0.610 45.696 45.100 -0.025 0.000 0.784 40 G HN 0.991 nan 8.290 nan 0.000 0.507 41 T N -0.986 113.547 114.554 -0.035 0.000 2.883 41 T HA 0.662 5.012 4.350 -0.001 0.000 0.296 41 T C 0.439 175.116 174.700 -0.039 0.000 1.117 41 T CA 0.370 62.449 62.100 -0.034 0.000 1.006 41 T CB 1.516 70.362 68.868 -0.036 0.000 1.191 41 T HN 0.272 nan 8.240 nan 0.000 0.508 42 S N 2.775 118.456 115.700 -0.032 0.000 2.617 42 S HA 0.499 4.968 4.470 -0.001 0.000 0.269 42 S C -2.415 172.170 174.600 -0.026 0.000 1.292 42 S CA -0.833 57.343 58.200 -0.040 0.000 1.010 42 S CB 0.704 63.885 63.200 -0.031 0.000 0.944 42 S HN 0.523 nan 8.310 nan 0.000 0.536 43 P HA 0.243 nan 4.420 nan 0.000 0.271 43 P C -0.892 176.487 177.300 0.132 0.000 1.216 43 P CA -0.139 62.976 63.100 0.025 0.000 0.776 43 P CB 0.357 32.013 31.700 -0.074 0.000 0.881 44 K N 2.332 122.854 120.400 0.204 0.000 2.323 44 K HA 0.300 4.620 4.320 -0.001 0.000 0.259 44 K C 0.055 176.906 176.600 0.419 0.000 0.947 44 K CA -0.907 55.549 56.287 0.281 0.000 0.819 44 K CB 1.683 34.344 32.500 0.270 0.000 1.109 44 K HN 0.329 nan 8.250 nan 0.000 0.429 45 R N 3.065 123.781 120.500 0.361 0.000 2.488 45 R HA -0.119 4.221 4.340 -0.001 0.000 0.317 45 R C 0.152 176.577 176.300 0.208 0.000 0.941 45 R CA 0.557 56.732 56.100 0.124 0.000 1.076 45 R CB 0.281 30.600 30.300 0.033 0.000 0.917 45 R HN 0.764 nan 8.270 nan 0.000 0.407 46 W N 4.646 125.899 121.300 -0.078 0.000 2.924 46 W HA 0.198 4.857 4.660 -0.001 0.000 0.273 46 W C -0.034 176.521 176.519 0.061 0.000 1.046 46 W CA 0.142 57.475 57.345 -0.019 0.000 1.788 46 W CB 0.454 29.920 29.460 0.009 0.000 1.127 46 W HN 0.386 nan 8.180 nan 0.000 0.571 47 I N 0.662 121.435 120.570 0.338 0.000 2.509 47 I HA 0.243 4.412 4.170 -0.001 0.000 0.293 47 I C -0.910 175.464 176.117 0.428 0.000 1.020 47 I CA -1.088 60.405 61.300 0.321 0.000 1.088 47 I CB 1.993 40.202 38.000 0.348 0.000 1.267 47 I HN -0.063 nan 8.210 nan 0.000 0.430 48 Y N 1.992 122.417 120.300 0.209 0.000 2.581 48 Y HA 0.529 5.078 4.550 -0.001 0.000 0.345 48 Y C -0.321 175.782 175.900 0.338 0.000 1.036 48 Y CA -1.388 56.899 58.100 0.312 0.000 1.042 48 Y CB 1.055 39.555 38.460 0.067 0.000 1.289 48 Y HN 0.540 nan 8.280 nan 0.000 0.471 49 D N 1.764 122.473 120.400 0.516 0.000 2.701 49 D HA -0.216 4.423 4.640 -0.001 0.000 0.235 49 D C 0.689 177.170 176.300 0.301 0.000 1.155 49 D CA 1.823 56.011 54.000 0.313 0.000 0.649 49 D CB -1.376 39.476 40.800 0.087 0.000 1.050 49 D HN 0.977 nan 8.370 nan 0.000 0.425 50 T N -3.139 111.562 114.554 0.244 0.000 12.862 50 T HA -0.313 4.036 4.350 -0.001 0.000 0.413 50 T C 1.101 175.962 174.700 0.269 0.000 1.489 50 T CA 2.696 64.963 62.100 0.278 0.000 2.437 50 T CB -1.346 67.707 68.868 0.307 0.000 2.763 50 T HN 0.619 nan 8.240 nan 0.000 0.666 51 S N 0.254 116.042 115.700 0.146 0.000 2.817 51 S HA 0.377 4.847 4.470 -0.001 0.000 0.262 51 S C -0.052 174.528 174.600 -0.034 0.000 1.051 51 S CA -0.570 57.678 58.200 0.079 0.000 1.185 51 S CB 0.603 63.852 63.200 0.081 0.000 1.152 51 S HN 0.569 nan 8.310 nan 0.000 0.653 52 K N 1.952 122.236 120.400 -0.195 0.000 2.249 52 K HA 0.490 4.809 4.320 -0.001 0.000 0.280 52 K C -0.708 175.735 176.600 -0.262 0.000 1.033 52 K CA -0.304 55.757 56.287 -0.378 0.000 0.946 52 K CB 1.027 32.972 32.500 -0.924 0.000 1.005 52 K HN 0.287 nan 8.250 nan 0.000 0.469 53 L N 2.362 123.523 121.223 -0.104 0.000 2.312 53 L HA 0.238 4.577 4.340 -0.001 0.000 0.281 53 L C 0.476 177.404 176.870 0.097 0.000 1.070 53 L CA -0.803 54.013 54.840 -0.040 0.000 0.805 53 L CB 1.177 43.178 42.059 -0.097 0.000 1.174 53 L HN 0.637 nan 8.230 nan 0.000 0.434 54 T N 0.795 115.382 114.554 0.055 0.000 2.900 54 T HA -0.024 4.326 4.350 -0.001 0.000 0.307 54 T C 0.524 175.162 174.700 -0.103 0.000 1.065 54 T CA -0.264 61.835 62.100 -0.000 0.000 1.105 54 T CB 0.956 69.755 68.868 -0.115 0.000 0.979 54 T HN 0.607 nan 8.240 nan 0.000 0.544 55 S N 0.633 116.288 115.700 -0.074 0.000 2.537 55 S HA 0.401 4.871 4.470 -0.001 0.000 0.286 55 S C 1.479 176.004 174.600 -0.124 0.000 1.299 55 S CA 0.703 58.856 58.200 -0.079 0.000 1.067 55 S CB -0.554 62.616 63.200 -0.049 0.000 0.864 55 S HN 1.162 nan 8.310 nan 0.000 0.494 56 G N 3.052 111.776 108.800 -0.126 0.000 2.232 56 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.226 56 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.226 56 G C 0.081 174.841 174.900 -0.232 0.000 0.996 56 G CA -0.048 44.971 45.100 -0.134 0.000 0.626 56 G HN 0.912 nan 8.290 nan 0.000 0.509 57 V N 4.502 124.178 119.914 -0.398 0.000 2.470 57 V HA 0.385 4.504 4.120 -0.001 0.000 0.276 57 V C -0.844 175.102 176.094 -0.247 0.000 1.040 57 V CA -0.860 61.066 62.300 -0.625 0.000 1.008 57 V CB 0.973 32.189 31.823 -1.013 0.000 0.990 57 V HN 0.337 nan 8.190 nan 0.000 0.477 58 P HA 0.044 nan 4.420 nan 0.000 0.269 58 P C 0.991 178.377 177.300 0.144 0.000 1.215 58 P CA -0.067 63.089 63.100 0.092 0.000 0.780 58 P CB 0.944 32.771 31.700 0.211 0.000 0.898 59 V N 1.211 121.177 119.914 0.086 0.000 3.026 59 V HA -0.204 3.915 4.120 -0.001 0.000 0.265 59 V C 2.172 178.313 176.094 0.079 0.000 1.121 59 V CA 1.576 63.916 62.300 0.067 0.000 1.142 59 V CB -1.501 30.340 31.823 0.029 0.000 0.730 59 V HN 0.631 nan 8.190 nan 0.000 0.503 60 R N -0.539 120.017 120.500 0.094 0.000 2.293 60 R HA 0.038 4.377 4.340 -0.001 0.000 0.219 60 R C 0.213 176.432 176.300 -0.135 0.000 1.091 60 R CA 0.608 56.690 56.100 -0.031 0.000 1.004 60 R CB -0.435 29.816 30.300 -0.081 0.000 0.865 60 R HN 0.489 nan 8.270 nan 0.000 0.469 61 F N 1.262 121.220 119.950 0.013 0.000 2.425 61 F HA 0.377 4.903 4.527 -0.001 0.000 0.331 61 F C 0.187 175.970 175.800 -0.029 0.000 1.085 61 F CA -0.340 57.667 58.000 0.012 0.000 1.028 61 F CB 1.959 41.009 39.000 0.083 0.000 1.177 61 F HN 0.074 nan 8.300 nan 0.000 0.487 62 S N 0.592 116.366 115.700 0.124 0.000 2.543 62 S HA 0.796 5.266 4.470 -0.001 0.000 0.273 62 S C -0.847 173.758 174.600 0.008 0.000 1.152 62 S CA -0.923 57.307 58.200 0.049 0.000 0.910 62 S CB 1.299 64.504 63.200 0.008 0.000 1.105 62 S HN 0.976 nan 8.310 nan 0.000 0.465 63 G N 0.558 109.383 108.800 0.040 0.000 2.453 63 G HA2 0.842 4.802 3.960 -0.001 0.000 0.323 63 G HA3 0.842 4.802 3.960 -0.001 0.000 0.323 63 G C -0.508 174.473 174.900 0.134 0.000 1.198 63 G CA -0.346 44.801 45.100 0.078 0.000 0.959 63 G HN 1.763 nan 8.290 nan 0.000 0.482 64 S N -0.969 114.847 115.700 0.195 0.000 2.724 64 S HA 0.922 5.392 4.470 -0.001 0.000 0.278 64 S C 0.024 174.726 174.600 0.170 0.000 1.190 64 S CA 0.402 58.697 58.200 0.158 0.000 0.860 64 S CB 1.254 64.490 63.200 0.061 0.000 1.206 64 S HN 2.712 nan 8.310 nan 0.000 0.507 65 G N -0.158 108.626 108.800 -0.028 0.000 2.525 65 G HA2 0.463 4.422 3.960 -0.001 0.000 0.685 65 G HA3 0.463 4.422 3.960 -0.001 0.000 0.685 65 G C -0.434 174.066 174.900 -0.667 0.000 1.290 65 G CA 0.304 45.205 45.100 -0.332 0.000 0.915 65 G HN 2.555 nan 8.290 nan 0.000 0.548 66 S N -1.821 113.292 115.700 -0.979 0.000 2.627 66 S HA 0.905 5.375 4.470 -0.001 0.000 0.268 66 S C 1.216 175.511 174.600 -0.509 0.000 1.130 66 S CA 0.682 58.421 58.200 -0.768 0.000 0.819 66 S CB 1.130 64.151 63.200 -0.297 0.000 1.100 66 S HN 3.140 nan 8.310 nan 0.000 0.465 67 G N 1.513 110.206 108.800 -0.178 0.000 2.846 67 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.317 67 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.317 67 G C 0.905 175.819 174.900 0.024 0.000 1.210 67 G CA 1.739 46.806 45.100 -0.054 0.000 0.972 67 G HN 2.237 nan 8.290 nan 0.000 0.567 68 T N -1.771 112.769 114.554 -0.023 0.000 3.010 68 T HA 0.562 4.911 4.350 -0.001 0.000 0.257 68 T C 0.802 175.531 174.700 0.048 0.000 1.020 68 T CA 1.310 63.433 62.100 0.039 0.000 0.938 68 T CB 0.400 69.280 68.868 0.020 0.000 1.049 68 T HN 1.882 nan 8.240 nan 0.000 0.522 69 S N 0.442 116.103 115.700 -0.066 0.000 2.561 69 S HA 0.748 5.217 4.470 -0.001 0.000 0.303 69 S C -1.622 172.864 174.600 -0.190 0.000 1.110 69 S CA -0.738 57.443 58.200 -0.032 0.000 1.034 69 S CB 1.315 64.492 63.200 -0.038 0.000 1.010 69 S HN 0.283 nan 8.310 nan 0.000 0.482 70 Y N 1.197 121.559 120.300 0.104 0.000 2.545 70 Y HA 0.727 5.276 4.550 -0.001 0.000 0.348 70 Y C 0.282 176.373 175.900 0.318 0.000 1.002 70 Y CA -0.507 57.705 58.100 0.187 0.000 1.039 70 Y CB 2.635 41.204 38.460 0.181 0.000 1.271 70 Y HN 0.979 nan 8.280 nan 0.000 0.467 71 S N 2.074 118.064 115.700 0.485 0.000 2.569 71 S HA 0.751 5.221 4.470 -0.001 0.000 0.280 71 S C -1.904 172.723 174.600 0.044 0.000 1.111 71 S CA -0.845 57.528 58.200 0.288 0.000 0.887 71 S CB 1.707 64.968 63.200 0.102 0.000 1.095 71 S HN 0.742 nan 8.310 nan 0.000 0.476 72 L N 1.895 122.859 121.223 -0.431 0.000 2.322 72 L HA 0.716 5.055 4.340 -0.001 0.000 0.281 72 L C -1.033 175.612 176.870 -0.375 0.000 1.014 72 L CA -0.125 54.285 54.840 -0.716 0.000 0.815 72 L CB 2.047 43.212 42.059 -1.490 0.000 1.247 72 L HN 0.940 nan 8.230 nan 0.000 0.421 73 T N 5.672 120.080 114.554 -0.243 0.000 2.841 73 T HA 0.529 4.879 4.350 -0.001 0.000 0.285 73 T C -0.368 174.184 174.700 -0.247 0.000 0.991 73 T CA -0.250 61.729 62.100 -0.201 0.000 0.966 73 T CB 1.155 69.947 68.868 -0.127 0.000 0.962 73 T HN 0.350 nan 8.240 nan 0.000 0.438 74 I N 3.418 123.789 120.570 -0.332 0.000 2.330 74 I HA 0.355 4.525 4.170 -0.001 0.000 0.286 74 I C 0.178 176.117 176.117 -0.296 0.000 1.025 74 I CA -0.796 60.216 61.300 -0.480 0.000 1.197 74 I CB 0.742 38.375 38.000 -0.613 0.000 1.358 74 I HN 0.436 nan 8.210 nan 0.000 0.467 75 N N 4.732 123.288 118.700 -0.239 0.000 2.406 75 N HA 0.187 4.927 4.740 -0.001 0.000 0.251 75 N C -0.664 174.765 175.510 -0.135 0.000 1.069 75 N CA 0.290 53.250 53.050 -0.149 0.000 0.947 75 N CB 0.425 38.851 38.487 -0.102 0.000 1.111 75 N HN 0.607 nan 8.380 nan 0.000 0.497 76 T N 2.601 117.086 114.554 -0.114 0.000 2.553 76 T HA -0.230 4.119 4.350 -0.001 0.000 0.502 76 T C 0.086 174.710 174.700 -0.127 0.000 0.809 76 T CA 0.275 62.317 62.100 -0.096 0.000 2.657 76 T CB -0.956 67.873 68.868 -0.065 0.000 1.692 76 T HN 0.538 nan 8.240 nan 0.000 0.515 77 M N 2.692 122.210 119.600 -0.136 0.000 2.248 77 M HA 0.171 4.651 4.480 -0.001 0.000 0.337 77 M C 0.363 176.616 176.300 -0.078 0.000 1.121 77 M CA 0.706 55.919 55.300 -0.145 0.000 1.155 77 M CB 0.450 32.972 32.600 -0.129 0.000 1.514 77 M HN 0.480 nan 8.290 nan 0.000 0.452 78 E N 2.054 122.226 120.200 -0.047 0.000 2.336 78 E HA 0.425 4.774 4.350 -0.001 0.000 0.267 78 E C 0.269 176.876 176.600 0.012 0.000 0.906 78 E CA -0.289 56.108 56.400 -0.006 0.000 0.781 78 E CB 1.684 31.400 29.700 0.026 0.000 1.261 78 E HN 0.777 nan 8.360 nan 0.000 0.436 79 A N 1.759 124.579 122.820 0.001 0.000 1.940 79 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 79 A C 1.629 179.221 177.584 0.013 0.000 1.176 79 A CA 2.133 54.163 52.037 -0.010 0.000 0.631 79 A CB -0.709 18.270 19.000 -0.036 0.000 0.814 79 A HN 0.721 nan 8.150 nan 0.000 0.446 80 E N -0.315 119.907 120.200 0.038 0.000 2.455 80 E HA -0.193 4.156 4.350 -0.001 0.000 0.202 80 E C 0.113 176.768 176.600 0.092 0.000 1.045 80 E CA 1.109 57.543 56.400 0.057 0.000 0.872 80 E CB -0.357 29.391 29.700 0.080 0.000 0.792 80 E HN 0.495 nan 8.360 nan 0.000 0.542 81 D N 1.283 121.760 120.400 0.128 0.000 2.349 81 D HA 0.086 4.726 4.640 -0.001 0.000 0.224 81 D C 0.162 176.564 176.300 0.171 0.000 1.029 81 D CA 0.430 54.560 54.000 0.218 0.000 0.879 81 D CB 0.214 41.172 40.800 0.264 0.000 0.906 81 D HN 0.288 nan 8.370 nan 0.000 0.528 82 A N 0.903 123.767 122.820 0.072 0.000 2.496 82 A HA 0.468 4.788 4.320 -0.001 0.000 0.278 82 A C 0.425 178.002 177.584 -0.012 0.000 1.137 82 A CA 0.315 52.377 52.037 0.043 0.000 0.805 82 A CB -0.223 18.772 19.000 -0.008 0.000 1.077 82 A HN 0.188 nan 8.150 nan 0.000 0.513 83 A N 2.406 125.225 122.820 -0.002 0.000 2.536 83 A HA 0.817 5.136 4.320 -0.001 0.000 0.293 83 A C -0.248 177.250 177.584 -0.144 0.000 1.119 83 A CA -0.490 51.434 52.037 -0.188 0.000 0.654 83 A CB 0.561 19.255 19.000 -0.510 0.000 1.291 83 A HN 0.736 nan 8.150 nan 0.000 0.439 84 T N 1.120 115.529 114.554 -0.241 0.000 2.771 84 T HA 0.591 4.940 4.350 -0.001 0.000 0.281 84 T C -1.426 173.046 174.700 -0.381 0.000 0.982 84 T CA 0.292 62.265 62.100 -0.212 0.000 0.978 84 T CB 0.219 68.957 68.868 -0.217 0.000 0.930 84 T HN 0.330 nan 8.240 nan 0.000 0.447 85 Y N 2.046 122.219 120.300 -0.211 0.000 2.331 85 Y HA 0.473 5.023 4.550 -0.001 0.000 0.338 85 Y C -0.381 175.502 175.900 -0.028 0.000 0.976 85 Y CA -1.127 56.965 58.100 -0.014 0.000 1.137 85 Y CB 0.776 39.303 38.460 0.111 0.000 1.172 85 Y HN 0.586 nan 8.280 nan 0.000 0.478 86 Y N 2.149 122.705 120.300 0.427 0.000 2.341 86 Y HA 0.493 5.043 4.550 -0.001 0.000 0.337 86 Y C 0.433 176.574 175.900 0.400 0.000 1.014 86 Y CA -1.297 57.018 58.100 0.359 0.000 1.111 86 Y CB 1.059 39.652 38.460 0.223 0.000 1.194 86 Y HN 0.719 nan 8.280 nan 0.000 0.462 87 c N 2.324 121.054 118.600 0.217 0.000 2.362 87 c HA 0.798 5.368 4.570 -0.001 0.000 0.363 87 c C -0.491 173.603 174.090 0.005 0.000 1.220 87 c CA -0.544 55.606 56.329 -0.297 0.000 2.379 87 c CB 1.319 43.254 42.510 -0.959 0.000 2.351 87 c HN 0.867 nan 8.230 nan 0.000 0.582 88 Q N 1.402 121.120 119.800 -0.137 0.000 2.386 88 Q HA 0.471 4.811 4.340 -0.001 0.000 0.274 88 Q C -1.781 174.073 176.000 -0.245 0.000 1.011 88 Q CA -0.002 55.699 55.803 -0.171 0.000 0.867 88 Q CB 2.425 31.134 28.738 -0.047 0.000 1.409 88 Q HN 1.033 nan 8.270 nan 0.000 0.395 89 Q N 1.633 121.270 119.800 -0.271 0.000 2.387 89 Q HA 0.600 4.939 4.340 -0.001 0.000 0.273 89 Q C -1.109 174.868 176.000 -0.037 0.000 1.089 89 Q CA -0.536 55.153 55.803 -0.191 0.000 0.824 89 Q CB 1.728 30.353 28.738 -0.188 0.000 1.367 89 Q HN 0.668 nan 8.270 nan 0.000 0.443 90 W N 2.225 123.473 121.300 -0.087 0.000 1.169 90 W HA 0.268 4.927 4.660 -0.001 0.000 0.249 90 W C 0.010 176.548 176.519 0.032 0.000 0.845 90 W CA -0.159 57.179 57.345 -0.012 0.000 1.812 90 W CB 0.588 30.078 29.460 0.049 0.000 0.997 90 W HN 0.942 nan 8.180 nan 0.000 0.436 91 S N -0.918 114.923 115.700 0.236 0.000 2.446 91 S HA 0.127 4.596 4.470 -0.001 0.000 0.225 91 S C 0.865 175.571 174.600 0.177 0.000 1.016 91 S CA 0.624 58.924 58.200 0.168 0.000 0.943 91 S CB 0.340 63.601 63.200 0.101 0.000 0.786 91 S HN -0.059 nan 8.310 nan 0.000 0.508 92 S N -0.121 115.692 115.700 0.188 0.000 2.759 92 S HA 0.637 5.106 4.470 -0.001 0.000 0.310 92 S C -1.147 173.623 174.600 0.283 0.000 1.123 92 S CA -0.709 57.602 58.200 0.186 0.000 0.959 92 S CB 1.203 64.458 63.200 0.092 0.000 1.172 92 S HN 0.566 nan 8.310 nan 0.000 0.539 93 H N 1.005 120.147 119.070 0.121 0.000 2.637 93 H HA 0.569 5.125 4.556 -0.001 0.000 0.363 93 H C -2.440 172.898 175.328 0.016 0.000 1.131 93 H CA -1.362 54.753 56.048 0.112 0.000 1.183 93 H CB 1.069 30.942 29.762 0.184 0.000 1.637 93 H HN 0.359 nan 8.280 nan 0.000 0.531 94 P HA 0.092 nan 4.420 nan 0.000 0.274 94 P C -0.821 176.099 177.300 -0.633 0.000 1.246 94 P CA -0.762 61.810 63.100 -0.881 0.000 0.795 94 P CB 0.821 32.133 31.700 -0.647 0.000 1.006 95 Q N 0.778 119.965 119.800 -1.023 0.000 2.421 95 Q HA 0.260 4.599 4.340 -0.001 0.000 0.255 95 Q C -0.524 175.072 176.000 -0.672 0.000 1.013 95 Q CA 0.197 55.437 55.803 -0.939 0.000 0.895 95 Q CB -0.318 27.481 28.738 -1.564 0.000 1.271 95 Q HN 0.592 nan 8.270 nan 0.000 0.460 96 T N -0.952 113.268 114.554 -0.558 0.000 2.900 96 T HA 0.702 5.052 4.350 -0.001 0.000 0.303 96 T C -0.768 173.653 174.700 -0.464 0.000 1.142 96 T CA -0.710 61.145 62.100 -0.409 0.000 1.007 96 T CB 0.753 69.491 68.868 -0.217 0.000 1.156 96 T HN 0.382 nan 8.240 nan 0.000 0.490 97 F N 0.686 120.561 119.950 -0.124 0.000 2.458 97 F HA 0.700 5.226 4.527 -0.001 0.000 0.330 97 F C 1.324 177.116 175.800 -0.013 0.000 1.082 97 F CA -0.339 57.617 58.000 -0.072 0.000 0.995 97 F CB 1.549 40.483 39.000 -0.111 0.000 1.170 97 F HN 1.027 nan 8.300 nan 0.000 0.478 98 G N 0.396 109.346 108.800 0.249 0.000 2.683 98 G HA2 0.354 4.314 3.960 -0.001 0.000 0.260 98 G HA3 0.354 4.314 3.960 -0.001 0.000 0.260 98 G C 1.002 176.055 174.900 0.255 0.000 1.238 98 G CA -0.164 45.047 45.100 0.185 0.000 0.934 98 G HN 0.899 nan 8.290 nan 0.000 0.534 99 G N -1.493 107.413 108.800 0.176 0.000 2.464 99 G HA2 0.464 4.423 3.960 -0.001 0.000 0.217 99 G HA3 0.464 4.423 3.960 -0.001 0.000 0.217 99 G C 0.907 175.901 174.900 0.156 0.000 1.138 99 G CA 1.006 46.204 45.100 0.163 0.000 0.793 99 G HN 1.997 nan 8.290 nan 0.000 0.539 100 G N -2.207 106.622 108.800 0.047 0.000 2.592 100 G HA2 0.290 4.249 3.960 -0.001 0.000 0.685 100 G HA3 0.290 4.249 3.960 -0.001 0.000 0.685 100 G C -0.778 174.070 174.900 -0.086 0.000 1.278 100 G CA -0.353 44.583 45.100 -0.273 0.000 0.822 100 G HN 0.570 nan 8.290 nan 0.000 0.652 101 T N 1.582 116.096 114.554 -0.066 0.000 2.930 101 T HA 0.460 4.809 4.350 -0.001 0.000 0.313 101 T C 0.105 174.837 174.700 0.054 0.000 1.019 101 T CA -0.601 61.522 62.100 0.038 0.000 1.004 101 T CB 1.419 70.352 68.868 0.108 0.000 0.987 101 T HN 0.681 nan 8.240 nan 0.000 0.456 102 K N 3.721 124.136 120.400 0.025 0.000 2.284 102 K HA 0.391 4.711 4.320 -0.001 0.000 0.287 102 K C -0.574 176.071 176.600 0.074 0.000 1.081 102 K CA -0.750 55.562 56.287 0.041 0.000 0.910 102 K CB 0.357 32.869 32.500 0.020 0.000 1.088 102 K HN 0.326 nan 8.250 nan 0.000 0.478 103 L N 4.621 125.917 121.223 0.122 0.000 2.265 103 L HA 0.287 4.627 4.340 -0.001 0.000 0.288 103 L C -0.803 176.117 176.870 0.084 0.000 1.058 103 L CA 0.345 55.245 54.840 0.099 0.000 0.809 103 L CB 1.022 43.160 42.059 0.132 0.000 1.179 103 L HN 0.653 nan 8.230 nan 0.000 0.429 104 E N 5.001 125.246 120.200 0.075 0.000 2.221 104 E HA 0.502 4.851 4.350 -0.001 0.000 0.268 104 E C -1.040 175.612 176.600 0.087 0.000 0.933 104 E CA -0.904 55.554 56.400 0.096 0.000 0.809 104 E CB 2.091 31.873 29.700 0.137 0.000 1.190 104 E HN 0.414 nan 8.360 nan 0.000 0.406 105 I N 2.793 123.417 120.570 0.089 0.000 2.354 105 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 105 I C -0.211 175.945 176.117 0.066 0.000 0.989 105 I CA -0.556 60.767 61.300 0.038 0.000 1.188 105 I CB 0.644 38.625 38.000 -0.031 0.000 1.342 105 I HN 0.397 nan 8.210 nan 0.000 0.457 106 L N 7.231 128.483 121.223 0.048 0.000 2.276 106 L HA 0.534 4.874 4.340 -0.001 0.000 0.286 106 L C 0.365 177.169 176.870 -0.111 0.000 1.061 106 L CA -0.479 54.406 54.840 0.076 0.000 0.807 106 L CB 0.660 42.786 42.059 0.112 0.000 1.177 106 L HN 0.723 nan 8.230 nan 0.000 0.429 107 R N 2.696 122.986 120.500 -0.351 0.000 2.846 107 R HA 0.877 5.216 4.340 -0.001 0.000 0.263 107 R C -0.782 175.398 176.300 -0.200 0.000 1.080 107 R CA -0.862 55.023 56.100 -0.357 0.000 0.961 107 R CB 0.971 30.970 30.300 -0.502 0.000 1.231 107 R HN 0.445 nan 8.270 nan 0.000 0.465 108 A N 0.489 123.254 122.820 -0.092 0.000 2.387 108 A HA 0.178 4.497 4.320 -0.001 0.000 0.251 108 A C -0.450 177.228 177.584 0.157 0.000 1.113 108 A CA -0.112 51.951 52.037 0.043 0.000 0.794 108 A CB -0.163 18.854 19.000 0.028 0.000 1.069 108 A HN 0.703 nan 8.150 nan 0.000 0.506 109 D N -0.302 120.222 120.400 0.206 0.000 2.357 109 D HA 0.492 5.132 4.640 -0.001 0.000 0.242 109 D C -0.127 176.321 176.300 0.247 0.000 1.153 109 D CA 1.175 55.347 54.000 0.287 0.000 0.918 109 D CB 1.276 42.206 40.800 0.216 0.000 1.181 109 D HN 0.745 nan 8.370 nan 0.000 0.435 110 A N 0.601 123.609 122.820 0.313 0.000 2.466 110 A HA 0.587 4.906 4.320 -0.001 0.000 0.284 110 A C -0.657 177.049 177.584 0.202 0.000 1.049 110 A CA -0.685 51.489 52.037 0.228 0.000 0.760 110 A CB 1.226 20.357 19.000 0.217 0.000 1.274 110 A HN 0.517 nan 8.150 nan 0.000 0.412 111 A N 4.408 127.306 122.820 0.131 0.000 2.363 111 A HA 0.758 5.078 4.320 -0.001 0.000 0.270 111 A C -2.193 175.410 177.584 0.032 0.000 1.121 111 A CA -1.379 50.690 52.037 0.053 0.000 0.800 111 A CB -0.260 18.784 19.000 0.074 0.000 1.052 111 A HN 0.587 nan 8.150 nan 0.000 0.493 112 P HA 0.143 nan 4.420 nan 0.000 0.269 112 P C -0.426 176.909 177.300 0.059 0.000 1.209 112 P CA 0.175 63.311 63.100 0.059 0.000 0.776 112 P CB 0.528 32.143 31.700 -0.142 0.000 0.876 113 T N 2.129 116.748 114.554 0.108 0.000 2.781 113 T HA 0.289 4.639 4.350 -0.001 0.000 0.305 113 T C 0.144 174.902 174.700 0.097 0.000 1.001 113 T CA -0.356 61.795 62.100 0.084 0.000 0.950 113 T CB 0.161 69.081 68.868 0.087 0.000 0.955 113 T HN 0.075 nan 8.240 nan 0.000 0.471 114 V N 3.615 123.558 119.914 0.048 0.000 2.465 114 V HA 0.542 4.662 4.120 -0.001 0.000 0.279 114 V C 0.258 176.360 176.094 0.012 0.000 1.045 114 V CA -0.553 61.766 62.300 0.031 0.000 0.938 114 V CB 1.449 33.251 31.823 -0.034 0.000 0.986 114 V HN 0.889 nan 8.190 nan 0.000 0.467 115 S N 4.704 120.420 115.700 0.027 0.000 2.614 115 S HA 0.647 5.116 4.470 -0.001 0.000 0.288 115 S C -0.689 173.728 174.600 -0.306 0.000 1.137 115 S CA -0.364 57.764 58.200 -0.120 0.000 0.992 115 S CB 1.737 64.983 63.200 0.077 0.000 1.026 115 S HN 0.617 nan 8.310 nan 0.000 0.486 116 I N 2.710 122.973 120.570 -0.512 0.000 2.498 116 I HA 0.722 4.892 4.170 -0.001 0.000 0.301 116 I C -1.740 173.867 176.117 -0.850 0.000 0.984 116 I CA -0.710 60.339 61.300 -0.418 0.000 1.204 116 I CB 0.660 38.581 38.000 -0.132 0.000 1.362 116 I HN 0.555 nan 8.210 nan 0.000 0.471 117 F N 6.588 126.388 119.950 -0.250 0.000 2.557 117 F HA 0.546 5.073 4.527 -0.001 0.000 0.316 117 F C -2.359 173.129 175.800 -0.520 0.000 1.141 117 F CA -1.803 55.983 58.000 -0.357 0.000 0.922 117 F CB 1.501 40.306 39.000 -0.325 0.000 1.194 117 F HN 0.291 nan 8.300 nan 0.000 0.443 118 P HA 0.284 nan 4.420 nan 0.000 0.277 118 P C -2.657 174.432 177.300 -0.352 0.000 1.240 118 P CA -1.666 60.968 63.100 -0.777 0.000 0.798 118 P CB 0.141 31.376 31.700 -0.776 0.000 0.979 119 P HA 0.037 nan 4.420 nan 0.000 0.266 119 P C -0.042 177.133 177.300 -0.208 0.000 1.215 119 P CA 0.211 63.107 63.100 -0.340 0.000 0.763 119 P CB -0.062 31.277 31.700 -0.602 0.000 0.806 120 S N 1.573 117.184 115.700 -0.147 0.000 2.573 120 S HA 0.034 4.503 4.470 -0.001 0.000 0.277 120 S C 1.441 176.002 174.600 -0.065 0.000 1.346 120 S CA 0.034 58.183 58.200 -0.086 0.000 1.034 120 S CB 0.302 63.458 63.200 -0.073 0.000 0.879 120 S HN 0.487 nan 8.310 nan 0.000 0.528 121 S N 0.944 116.627 115.700 -0.029 0.000 2.399 121 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 121 S C 1.403 175.994 174.600 -0.015 0.000 1.022 121 S CA 0.989 59.184 58.200 -0.008 0.000 0.983 121 S CB -0.674 62.531 63.200 0.010 0.000 0.803 121 S HN 0.826 nan 8.310 nan 0.000 0.480 122 E N 0.945 121.131 120.200 -0.024 0.000 2.150 122 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 122 E C 2.293 178.873 176.600 -0.033 0.000 0.985 122 E CA 0.933 57.319 56.400 -0.024 0.000 0.814 122 E CB -0.138 29.547 29.700 -0.025 0.000 0.752 122 E HN 0.675 nan 8.360 nan 0.000 0.466 123 Q N 0.380 120.149 119.800 -0.051 0.000 2.187 123 Q HA -0.087 4.253 4.340 -0.001 0.000 0.199 123 Q C 2.182 178.146 176.000 -0.059 0.000 0.957 123 Q CA 0.454 56.218 55.803 -0.064 0.000 0.857 123 Q CB 0.203 28.884 28.738 -0.096 0.000 0.929 123 Q HN 0.279 nan 8.270 nan 0.000 0.453 124 L N 0.390 121.582 121.223 -0.052 0.000 2.027 124 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 124 L C 2.042 178.911 176.870 -0.002 0.000 1.074 124 L CA 1.512 56.338 54.840 -0.024 0.000 0.745 124 L CB -0.492 41.572 42.059 0.008 0.000 0.898 124 L HN 0.272 nan 8.230 nan 0.000 0.433 125 T N -4.184 110.368 114.554 -0.002 0.000 3.722 125 T HA 0.119 4.468 4.350 -0.001 0.000 0.247 125 T C 0.925 175.622 174.700 -0.004 0.000 1.004 125 T CA 0.414 62.516 62.100 0.002 0.000 0.947 125 T CB 0.080 68.950 68.868 0.003 0.000 1.114 125 T HN 0.176 nan 8.240 nan 0.000 0.633 126 S N -0.991 114.704 115.700 -0.009 0.000 2.917 126 S HA 0.569 5.039 4.470 -0.001 0.000 0.269 126 S C 1.523 176.116 174.600 -0.010 0.000 1.072 126 S CA -0.041 58.151 58.200 -0.012 0.000 0.967 126 S CB 0.777 63.964 63.200 -0.021 0.000 0.906 126 S HN 0.728 nan 8.310 nan 0.000 0.463 127 G N 0.851 109.644 108.800 -0.011 0.000 4.205 127 G HA2 0.189 4.148 3.960 -0.001 0.000 0.200 127 G HA3 0.189 4.148 3.960 -0.001 0.000 0.200 127 G C 0.332 175.225 174.900 -0.011 0.000 1.190 127 G CA 0.063 45.160 45.100 -0.006 0.000 0.861 127 G HN 0.729 nan 8.290 nan 0.000 0.326 128 G N -0.078 108.703 108.800 -0.032 0.000 2.537 128 G HA2 0.755 4.715 3.960 -0.001 0.000 0.297 128 G HA3 0.755 4.715 3.960 -0.001 0.000 0.297 128 G C -0.316 174.528 174.900 -0.093 0.000 1.310 128 G CA 0.271 45.340 45.100 -0.051 0.000 1.027 128 G HN 1.633 nan 8.290 nan 0.000 0.505 129 A N -0.335 122.400 122.820 -0.142 0.000 2.550 129 A HA 0.627 4.946 4.320 -0.001 0.000 0.282 129 A C -0.481 176.928 177.584 -0.293 0.000 1.071 129 A CA -0.402 51.464 52.037 -0.285 0.000 0.838 129 A CB 1.043 19.779 19.000 -0.440 0.000 1.361 129 A HN 0.710 nan 8.150 nan 0.000 0.408 130 S N 1.148 116.684 115.700 -0.274 0.000 2.433 130 S HA 0.547 5.017 4.470 -0.001 0.000 0.310 130 S C -0.048 174.398 174.600 -0.258 0.000 1.097 130 S CA -0.480 57.575 58.200 -0.241 0.000 1.103 130 S CB 1.365 64.460 63.200 -0.175 0.000 0.992 130 S HN 0.663 nan 8.310 nan 0.000 0.469 131 V N 4.364 124.125 119.914 -0.254 0.000 2.407 131 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 131 V C -0.060 176.041 176.094 0.011 0.000 1.037 131 V CA -0.526 61.699 62.300 -0.126 0.000 0.900 131 V CB 1.290 33.094 31.823 -0.032 0.000 0.983 131 V HN 0.636 nan 8.190 nan 0.000 0.459 132 V N 4.029 123.982 119.914 0.065 0.000 2.555 132 V HA 0.472 4.592 4.120 -0.001 0.000 0.302 132 V C -0.372 175.780 176.094 0.097 0.000 1.038 132 V CA -0.462 61.858 62.300 0.033 0.000 0.887 132 V CB 1.930 33.621 31.823 -0.219 0.000 0.991 132 V HN 0.985 nan 8.190 nan 0.000 0.434 133 c N 6.250 124.893 118.600 0.073 0.000 2.478 133 c HA 0.646 5.216 4.570 -0.001 0.000 0.334 133 c C -0.808 173.309 174.090 0.045 0.000 1.106 133 c CA -0.783 55.552 56.329 0.011 0.000 1.363 133 c CB -0.447 42.026 42.510 -0.062 0.000 1.941 133 c HN 0.648 nan 8.230 nan 0.000 0.436 134 F N 6.267 126.352 119.950 0.226 0.000 2.410 134 F HA 0.584 5.111 4.527 -0.000 0.000 0.348 134 F C 0.449 176.320 175.800 0.118 0.000 1.106 134 F CA -0.973 57.124 58.000 0.163 0.000 1.163 134 F CB 0.833 39.951 39.000 0.196 0.000 1.129 134 F HN 0.438 nan 8.300 nan 0.000 0.516 135 L N 2.035 123.451 121.223 0.322 0.000 2.342 135 L HA 0.627 4.966 4.340 -0.001 0.000 0.276 135 L C -1.103 176.002 176.870 0.392 0.000 0.997 135 L CA -0.758 54.233 54.840 0.252 0.000 0.838 135 L CB 1.217 43.327 42.059 0.085 0.000 1.224 135 L HN 0.502 nan 8.230 nan 0.000 0.416 136 N N 2.730 121.615 118.700 0.308 0.000 2.319 136 N HA 0.434 5.174 4.740 -0.001 0.000 0.305 136 N C -0.745 174.885 175.510 0.200 0.000 1.103 136 N CA -0.967 52.213 53.050 0.217 0.000 0.815 136 N CB 1.100 39.651 38.487 0.106 0.000 1.288 136 N HN 0.608 nan 8.380 nan 0.000 0.493 137 N N 1.053 119.780 118.700 0.045 0.000 2.699 137 N HA -0.173 4.566 4.740 -0.001 0.000 0.257 137 N C -1.515 174.059 175.510 0.106 0.000 1.077 137 N CA 0.832 53.887 53.050 0.009 0.000 0.702 137 N CB -1.140 37.365 38.487 0.030 0.000 0.886 137 N HN 0.438 nan 8.380 nan 0.000 0.549 138 F N -1.054 118.953 119.950 0.094 0.000 2.561 138 F HA 0.798 5.325 4.527 -0.000 0.000 0.321 138 F C -0.559 175.412 175.800 0.285 0.000 1.065 138 F CA -1.309 56.718 58.000 0.045 0.000 0.934 138 F CB 1.295 40.149 39.000 -0.243 0.000 1.215 138 F HN 0.040 nan 8.300 nan 0.000 0.471 139 Y N 2.420 122.953 120.300 0.388 0.000 2.479 139 Y HA 0.591 5.140 4.550 -0.001 0.000 0.338 139 Y C -2.921 173.269 175.900 0.484 0.000 1.055 139 Y CA -2.364 55.985 58.100 0.414 0.000 1.023 139 Y CB 2.688 41.301 38.460 0.256 0.000 1.287 139 Y HN 0.457 nan 8.280 nan 0.000 0.447 140 P HA 0.184 nan 4.420 nan 0.000 0.279 140 P C -0.344 176.906 177.300 -0.083 0.000 1.282 140 P CA -0.228 62.438 63.100 -0.722 0.000 0.788 140 P CB 0.763 32.105 31.700 -0.597 0.000 1.139 141 K N -0.797 119.347 120.400 -0.427 0.000 2.288 141 K HA -0.001 4.318 4.320 -0.001 0.000 0.201 141 K C -0.270 176.338 176.600 0.014 0.000 1.048 141 K CA 0.932 56.960 56.287 -0.432 0.000 0.956 141 K CB -0.533 31.201 32.500 -1.277 0.000 0.746 141 K HN 0.271 nan 8.250 nan 0.000 0.461 142 D N 1.817 122.176 120.400 -0.068 0.000 2.382 142 D HA 0.157 4.797 4.640 -0.001 0.000 0.259 142 D C -0.461 175.866 176.300 0.044 0.000 1.224 142 D CA 0.472 54.446 54.000 -0.044 0.000 0.894 142 D CB 0.910 41.642 40.800 -0.114 0.000 1.127 142 D HN 0.212 nan 8.370 nan 0.000 0.487 143 I N 1.966 122.576 120.570 0.067 0.000 2.894 143 I HA 0.203 4.373 4.170 -0.001 0.000 0.302 143 I C -1.144 175.002 176.117 0.048 0.000 1.188 143 I CA -0.750 60.555 61.300 0.008 0.000 1.014 143 I CB 2.279 40.123 38.000 -0.261 0.000 1.242 143 I HN 0.112 nan 8.210 nan 0.000 0.430 144 N N 4.812 123.515 118.700 0.006 0.000 2.346 144 N HA 0.416 5.156 4.740 -0.001 0.000 0.289 144 N C -1.667 173.839 175.510 -0.007 0.000 1.027 144 N CA -0.357 52.710 53.050 0.028 0.000 0.864 144 N CB 2.984 41.480 38.487 0.016 0.000 1.370 144 N HN 0.191 nan 8.380 nan 0.000 0.481 145 V N 2.606 122.530 119.914 0.016 0.000 2.417 145 V HA 0.368 4.488 4.120 -0.001 0.000 0.291 145 V C -0.552 175.524 176.094 -0.030 0.000 1.024 145 V CA -0.454 61.816 62.300 -0.050 0.000 0.861 145 V CB 1.459 33.248 31.823 -0.056 0.000 0.985 145 V HN 0.516 nan 8.190 nan 0.000 0.436 146 K N 5.486 125.815 120.400 -0.118 0.000 2.292 146 K HA 0.435 4.754 4.320 -0.001 0.000 0.257 146 K C -1.774 174.742 176.600 -0.140 0.000 0.940 146 K CA -0.610 55.650 56.287 -0.045 0.000 0.811 146 K CB 1.464 33.944 32.500 -0.033 0.000 1.120 146 K HN 0.700 nan 8.250 nan 0.000 0.428 147 W N 3.228 124.539 121.300 0.019 0.000 2.478 147 W HA 0.388 5.047 4.660 -0.001 0.000 0.318 147 W C -0.221 176.306 176.519 0.013 0.000 1.062 147 W CA -0.544 56.818 57.345 0.029 0.000 1.210 147 W CB 1.461 30.945 29.460 0.040 0.000 1.325 147 W HN 0.222 nan 8.180 nan 0.000 0.496 148 K N 4.372 124.918 120.400 0.243 0.000 2.507 148 K HA 0.507 4.827 4.320 -0.001 0.000 0.252 148 K C -1.060 175.586 176.600 0.078 0.000 0.943 148 K CA -0.765 55.590 56.287 0.113 0.000 0.808 148 K CB 1.871 34.387 32.500 0.027 0.000 1.142 148 K HN 0.355 nan 8.250 nan 0.000 0.426 149 I N 3.167 123.717 120.570 -0.034 0.000 2.330 149 I HA 0.104 4.273 4.170 -0.001 0.000 0.289 149 I C -0.387 175.578 176.117 -0.254 0.000 1.001 149 I CA -0.425 60.716 61.300 -0.265 0.000 1.193 149 I CB 1.285 39.052 38.000 -0.388 0.000 1.345 149 I HN 0.631 nan 8.210 nan 0.000 0.461 150 D N 5.772 126.013 120.400 -0.266 0.000 2.686 150 D HA -0.212 4.428 4.640 -0.001 0.000 0.235 150 D C 1.209 177.457 176.300 -0.088 0.000 1.160 150 D CA 1.510 55.420 54.000 -0.150 0.000 0.645 150 D CB -0.896 39.860 40.800 -0.073 0.000 1.039 150 D HN 1.131 nan 8.370 nan 0.000 0.423 151 G N -0.911 107.842 108.800 -0.078 0.000 2.396 151 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.242 151 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.242 151 G C 0.525 175.406 174.900 -0.032 0.000 1.069 151 G CA 0.673 45.746 45.100 -0.046 0.000 0.633 151 G HN 0.786 nan 8.290 nan 0.000 0.517 152 S N 1.174 116.849 115.700 -0.040 0.000 2.531 152 S HA 0.428 4.898 4.470 -0.001 0.000 0.279 152 S C 0.348 174.942 174.600 -0.010 0.000 1.305 152 S CA -0.022 58.163 58.200 -0.026 0.000 1.058 152 S CB 0.936 64.117 63.200 -0.032 0.000 0.899 152 S HN 0.454 nan 8.310 nan 0.000 0.493 153 E N 2.318 122.525 120.200 0.011 0.000 2.360 153 E HA 0.157 4.506 4.350 -0.001 0.000 0.269 153 E C -0.262 176.365 176.600 0.046 0.000 1.022 153 E CA -0.389 56.035 56.400 0.041 0.000 0.887 153 E CB 0.521 30.245 29.700 0.039 0.000 0.990 153 E HN 0.331 nan 8.360 nan 0.000 0.426 154 R N 2.447 123.000 120.500 0.088 0.000 2.514 154 R HA 0.144 4.483 4.340 -0.001 0.000 0.301 154 R C 0.305 176.650 176.300 0.075 0.000 0.962 154 R CA -0.090 56.048 56.100 0.064 0.000 0.882 154 R CB 1.002 31.334 30.300 0.054 0.000 1.143 154 R HN 0.561 nan 8.270 nan 0.000 0.452 155 Q N 1.525 121.347 119.800 0.037 0.000 2.581 155 Q HA 0.145 4.484 4.340 -0.001 0.000 0.222 155 Q C -0.227 175.783 176.000 0.017 0.000 0.904 155 Q CA 0.293 56.120 55.803 0.040 0.000 0.923 155 Q CB 0.112 28.869 28.738 0.033 0.000 1.117 155 Q HN 0.653 nan 8.270 nan 0.000 0.618 156 N N 0.033 118.731 118.700 -0.004 0.000 2.456 156 N HA 0.337 5.077 4.740 -0.001 0.000 0.288 156 N C 0.733 176.213 175.510 -0.050 0.000 1.059 156 N CA 0.551 53.591 53.050 -0.016 0.000 0.946 156 N CB 1.616 40.098 38.487 -0.008 0.000 1.150 156 N HN 0.290 nan 8.380 nan 0.000 0.479 157 G N -0.297 108.469 108.800 -0.057 0.000 2.163 157 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.213 157 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.213 157 G C -0.649 174.163 174.900 -0.147 0.000 0.991 157 G CA 0.118 45.162 45.100 -0.093 0.000 0.653 157 G HN 0.620 nan 8.290 nan 0.000 0.518 158 V N 1.380 121.220 119.914 -0.123 0.000 2.481 158 V HA 0.750 4.870 4.120 -0.001 0.000 0.286 158 V C 0.547 176.610 176.094 -0.052 0.000 1.042 158 V CA -0.482 61.734 62.300 -0.140 0.000 0.928 158 V CB 1.712 33.494 31.823 -0.068 0.000 0.986 158 V HN 0.300 nan 8.190 nan 0.000 0.462 159 L N 4.844 126.034 121.223 -0.055 0.000 2.410 159 L HA 0.614 4.954 4.340 -0.001 0.000 0.270 159 L C -0.675 176.154 176.870 -0.068 0.000 0.983 159 L CA -0.551 54.266 54.840 -0.037 0.000 0.822 159 L CB 2.197 44.231 42.059 -0.042 0.000 1.285 159 L HN 0.589 nan 8.230 nan 0.000 0.409 160 N N 1.298 119.906 118.700 -0.153 0.000 2.314 160 N HA 0.518 5.257 4.740 -0.001 0.000 0.304 160 N C -1.197 173.896 175.510 -0.695 0.000 1.073 160 N CA -0.464 52.321 53.050 -0.442 0.000 0.822 160 N CB 2.415 40.548 38.487 -0.591 0.000 1.280 160 N HN 0.395 nan 8.380 nan 0.000 0.489 161 S N 0.959 116.233 115.700 -0.711 0.000 2.571 161 S HA 0.592 5.062 4.470 -0.001 0.000 0.284 161 S C -1.579 172.794 174.600 -0.378 0.000 1.128 161 S CA -0.751 57.187 58.200 -0.436 0.000 0.970 161 S CB 0.667 63.805 63.200 -0.105 0.000 1.039 161 S HN 0.393 nan 8.310 nan 0.000 0.485 162 W N 3.067 124.443 121.300 0.127 0.000 2.606 162 W HA 0.361 5.021 4.660 -0.001 0.000 0.332 162 W C 0.689 177.278 176.519 0.115 0.000 1.052 162 W CA -0.901 56.535 57.345 0.152 0.000 1.223 162 W CB 1.421 30.981 29.460 0.166 0.000 1.383 162 W HN 0.719 nan 8.180 nan 0.000 0.524 163 T N -1.168 113.565 114.554 0.298 0.000 2.849 163 T HA 0.127 4.476 4.350 -0.001 0.000 0.284 163 T C 0.179 174.996 174.700 0.195 0.000 1.004 163 T CA -0.495 61.707 62.100 0.169 0.000 1.021 163 T CB 1.407 70.304 68.868 0.047 0.000 1.013 163 T HN 0.181 nan 8.240 nan 0.000 0.527 164 D N 0.504 120.958 120.400 0.091 0.000 2.363 164 D HA 0.085 4.724 4.640 -0.001 0.000 0.240 164 D C 0.356 176.562 176.300 -0.156 0.000 1.236 164 D CA -0.071 53.955 54.000 0.043 0.000 0.927 164 D CB 0.436 41.241 40.800 0.009 0.000 1.150 164 D HN 0.660 nan 8.370 nan 0.000 0.458 165 Q N 1.044 120.661 119.800 -0.304 0.000 2.274 165 Q HA -0.043 4.296 4.340 -0.001 0.000 0.280 165 Q C -0.151 175.658 176.000 -0.318 0.000 1.047 165 Q CA -0.007 55.427 55.803 -0.615 0.000 0.907 165 Q CB 0.568 29.019 28.738 -0.478 0.000 1.171 165 Q HN 0.342 nan 8.270 nan 0.000 0.381 166 D N 2.040 122.250 120.400 -0.317 0.000 2.455 166 D HA -0.042 4.598 4.640 -0.001 0.000 0.241 166 D C -0.040 176.177 176.300 -0.139 0.000 1.138 166 D CA 0.188 54.077 54.000 -0.186 0.000 0.877 166 D CB 1.043 41.742 40.800 -0.168 0.000 1.187 166 D HN 0.591 nan 8.370 nan 0.000 0.451 167 S N 3.284 118.927 115.700 -0.095 0.000 2.515 167 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 167 S C 1.454 176.026 174.600 -0.048 0.000 0.987 167 S CA 0.458 58.619 58.200 -0.065 0.000 0.936 167 S CB 0.476 63.647 63.200 -0.049 0.000 0.766 167 S HN 0.558 nan 8.310 nan 0.000 0.528 168 K N 1.042 121.407 120.400 -0.057 0.000 2.353 168 K HA 0.005 4.324 4.320 -0.001 0.000 0.206 168 K C 0.688 177.256 176.600 -0.054 0.000 1.191 168 K CA 1.091 57.353 56.287 -0.042 0.000 0.897 168 K CB 0.181 32.662 32.500 -0.032 0.000 1.283 168 K HN 0.297 nan 8.250 nan 0.000 0.477 169 D N -0.680 119.677 120.400 -0.071 0.000 2.379 169 D HA 0.056 4.696 4.640 -0.001 0.000 0.208 169 D C -0.079 176.153 176.300 -0.114 0.000 1.065 169 D CA 0.351 54.305 54.000 -0.076 0.000 0.848 169 D CB 0.589 41.354 40.800 -0.058 0.000 0.949 169 D HN 0.084 nan 8.370 nan 0.000 0.509 170 S N -0.994 114.622 115.700 -0.141 0.000 3.561 170 S HA -0.196 4.273 4.470 -0.001 0.000 0.318 170 S C 0.534 175.010 174.600 -0.207 0.000 1.181 170 S CA 0.973 59.057 58.200 -0.193 0.000 0.916 170 S CB -2.965 60.115 63.200 -0.200 0.000 0.966 170 S HN 0.841 nan 8.310 nan 0.000 0.550 171 T N -1.440 113.004 114.554 -0.183 0.000 2.912 171 T HA 0.744 5.094 4.350 -0.001 0.000 0.280 171 T C -0.304 174.202 174.700 -0.323 0.000 0.989 171 T CA -0.644 61.392 62.100 -0.107 0.000 0.995 171 T CB 1.027 69.861 68.868 -0.058 0.000 1.077 171 T HN 0.174 nan 8.240 nan 0.000 0.531 172 Y N -0.414 119.691 120.300 -0.324 0.000 2.528 172 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 172 Y C 0.515 175.900 175.900 -0.859 0.000 1.093 172 Y CA -0.747 57.043 58.100 -0.517 0.000 1.134 172 Y CB 2.510 40.642 38.460 -0.546 0.000 1.253 172 Y HN 0.773 nan 8.280 nan 0.000 0.478 173 S N 2.633 118.162 115.700 -0.285 0.000 2.541 173 S HA 0.628 5.097 4.470 -0.001 0.000 0.280 173 S C -1.205 173.514 174.600 0.199 0.000 1.112 173 S CA -0.857 57.296 58.200 -0.078 0.000 0.925 173 S CB 1.725 64.903 63.200 -0.036 0.000 1.067 173 S HN 0.616 nan 8.310 nan 0.000 0.479 174 M N 2.554 122.393 119.600 0.399 0.000 2.619 174 M HA 0.620 5.100 4.480 -0.001 0.000 0.297 174 M C -1.423 174.985 176.300 0.179 0.000 1.229 174 M CA -0.497 54.945 55.300 0.236 0.000 0.860 174 M CB 2.145 34.918 32.600 0.287 0.000 1.741 174 M HN 0.788 nan 8.290 nan 0.000 0.462 175 S N 1.397 117.134 115.700 0.061 0.000 2.571 175 S HA 0.625 5.095 4.470 -0.001 0.000 0.284 175 S C -1.187 173.447 174.600 0.057 0.000 1.128 175 S CA -0.640 57.679 58.200 0.199 0.000 0.970 175 S CB 1.928 65.333 63.200 0.341 0.000 1.039 175 S HN 0.645 nan 8.310 nan 0.000 0.485 176 S N 1.593 117.377 115.700 0.140 0.000 2.501 176 S HA 0.805 5.274 4.470 -0.001 0.000 0.301 176 S C -0.966 173.813 174.600 0.299 0.000 1.096 176 S CA -0.366 57.966 58.200 0.221 0.000 1.063 176 S CB 1.211 64.633 63.200 0.369 0.000 1.042 176 S HN 0.842 nan 8.310 nan 0.000 0.494 177 T N 4.487 119.128 114.554 0.145 0.000 2.965 177 T HA 0.354 4.703 4.350 -0.001 0.000 0.306 177 T C -1.159 173.366 174.700 -0.292 0.000 0.991 177 T CA -0.399 61.681 62.100 -0.034 0.000 1.001 177 T CB 0.985 69.822 68.868 -0.051 0.000 0.984 177 T HN 0.462 nan 8.240 nan 0.000 0.446 178 L N 4.274 125.128 121.223 -0.616 0.000 2.255 178 L HA 0.538 4.877 4.340 -0.001 0.000 0.289 178 L C -0.156 176.472 176.870 -0.405 0.000 1.046 178 L CA 0.264 54.656 54.840 -0.748 0.000 0.816 178 L CB 0.614 41.872 42.059 -1.335 0.000 1.197 178 L HN 0.600 nan 8.230 nan 0.000 0.427 179 T N 6.385 120.775 114.554 -0.273 0.000 2.771 179 T HA 0.676 5.026 4.350 -0.001 0.000 0.281 179 T C -0.157 174.465 174.700 -0.130 0.000 0.982 179 T CA -0.376 61.616 62.100 -0.180 0.000 0.978 179 T CB 0.888 69.677 68.868 -0.132 0.000 0.930 179 T HN 0.426 nan 8.240 nan 0.000 0.447 180 L N 1.595 122.758 121.223 -0.101 0.000 2.301 180 L HA 0.642 4.982 4.340 -0.001 0.000 0.249 180 L C 0.690 177.551 176.870 -0.014 0.000 1.069 180 L CA -1.395 53.426 54.840 -0.033 0.000 0.865 180 L CB 2.109 44.185 42.059 0.028 0.000 1.467 180 L HN 0.640 nan 8.230 nan 0.000 0.419 181 T N -3.346 111.225 114.554 0.027 0.000 2.816 181 T HA 0.168 4.518 4.350 -0.001 0.000 0.282 181 T C 0.756 175.504 174.700 0.080 0.000 0.993 181 T CA -0.626 61.495 62.100 0.036 0.000 0.994 181 T CB 1.537 70.428 68.868 0.039 0.000 1.025 181 T HN 0.649 nan 8.240 nan 0.000 0.529 182 K N 0.169 120.613 120.400 0.073 0.000 2.063 182 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 182 K C 1.351 178.050 176.600 0.164 0.000 1.048 182 K CA 1.816 58.176 56.287 0.120 0.000 0.928 182 K CB -0.245 32.303 32.500 0.079 0.000 0.713 182 K HN 0.594 nan 8.250 nan 0.000 0.442 183 D N 0.294 120.761 120.400 0.111 0.000 2.123 183 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 183 D C 1.822 178.194 176.300 0.120 0.000 0.976 183 D CA 0.956 55.012 54.000 0.094 0.000 0.831 183 D CB -0.136 40.700 40.800 0.059 0.000 0.974 183 D HN 0.296 nan 8.370 nan 0.000 0.469 184 E N 0.079 120.365 120.200 0.143 0.000 2.118 184 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 184 E C 2.001 178.778 176.600 0.295 0.000 0.992 184 E CA 0.866 57.377 56.400 0.185 0.000 0.804 184 E CB -0.331 29.454 29.700 0.142 0.000 0.741 184 E HN 0.388 nan 8.360 nan 0.000 0.458 185 Y N 0.819 121.217 120.300 0.164 0.000 2.220 185 Y HA 0.033 4.582 4.550 -0.001 0.000 0.291 185 Y C 1.735 177.795 175.900 0.268 0.000 1.129 185 Y CA 1.752 59.990 58.100 0.230 0.000 1.161 185 Y CB -0.012 38.503 38.460 0.091 0.000 0.997 185 Y HN 0.049 nan 8.280 nan 0.000 0.522 186 E N 0.230 120.446 120.200 0.026 0.000 2.285 186 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 186 E C 1.752 178.299 176.600 -0.088 0.000 0.997 186 E CA 0.729 57.066 56.400 -0.104 0.000 0.845 186 E CB -0.051 29.664 29.700 0.024 0.000 0.782 186 E HN 0.601 nan 8.360 nan 0.000 0.491 187 R N 0.111 120.584 120.500 -0.043 0.000 2.319 187 R HA 0.077 4.417 4.340 -0.001 0.000 0.204 187 R C 0.585 176.641 176.300 -0.407 0.000 0.954 187 R CA 0.390 56.388 56.100 -0.170 0.000 1.066 187 R CB 0.021 30.227 30.300 -0.156 0.000 0.991 187 R HN 0.118 nan 8.270 nan 0.000 0.486 188 H N -1.002 117.994 119.070 -0.122 0.000 3.024 188 H HA 0.313 4.868 4.556 -0.001 0.000 0.305 188 H C -0.138 175.051 175.328 -0.232 0.000 1.506 188 H CA -0.936 54.994 56.048 -0.196 0.000 1.324 188 H CB 1.698 31.291 29.762 -0.282 0.000 1.925 188 H HN -0.018 nan 8.280 nan 0.000 0.661 189 N N -0.738 117.863 118.700 -0.165 0.000 2.441 189 N HA -0.045 4.695 4.740 -0.001 0.000 0.257 189 N C -0.402 174.952 175.510 -0.261 0.000 1.058 189 N CA 0.284 53.233 53.050 -0.168 0.000 0.853 189 N CB 1.146 39.559 38.487 -0.123 0.000 1.694 189 N HN 0.247 nan 8.380 nan 0.000 0.542 190 S N 0.201 115.673 115.700 -0.380 0.000 2.449 190 S HA 0.549 5.019 4.470 -0.001 0.000 0.310 190 S C -1.694 172.565 174.600 -0.569 0.000 1.096 190 S CA -0.413 57.561 58.200 -0.377 0.000 1.095 190 S CB 0.281 63.348 63.200 -0.221 0.000 1.007 190 S HN 0.205 nan 8.310 nan 0.000 0.474 191 Y N 1.989 122.074 120.300 -0.358 0.000 2.376 191 Y HA 0.494 5.043 4.550 -0.001 0.000 0.340 191 Y C 0.826 176.711 175.900 -0.025 0.000 0.965 191 Y CA -0.698 57.325 58.100 -0.128 0.000 1.078 191 Y CB 2.079 40.513 38.460 -0.042 0.000 1.193 191 Y HN 0.671 nan 8.280 nan 0.000 0.452 192 T N -0.876 113.776 114.554 0.164 0.000 2.926 192 T HA 0.649 4.999 4.350 -0.001 0.000 0.289 192 T C -1.187 173.436 174.700 -0.128 0.000 1.054 192 T CA -0.829 61.291 62.100 0.034 0.000 1.015 192 T CB 1.766 70.618 68.868 -0.026 0.000 1.167 192 T HN 0.769 nan 8.240 nan 0.000 0.526 193 c N 2.000 120.434 118.600 -0.276 0.000 2.571 193 c HA 0.535 5.104 4.570 -0.001 0.000 0.343 193 c C -0.693 173.191 174.090 -0.343 0.000 1.082 193 c CA -0.389 55.598 56.329 -0.570 0.000 1.339 193 c CB -0.270 41.869 42.510 -0.619 0.000 1.893 193 c HN 0.965 nan 8.230 nan 0.000 0.445 194 E N 3.752 123.763 120.200 -0.316 0.000 2.081 194 E HA 0.532 4.882 4.350 -0.001 0.000 0.276 194 E C -0.313 176.186 176.600 -0.168 0.000 0.950 194 E CA -0.086 56.204 56.400 -0.183 0.000 0.776 194 E CB 1.750 31.378 29.700 -0.119 0.000 1.094 194 E HN 0.795 nan 8.360 nan 0.000 0.402 195 A N 3.237 125.976 122.820 -0.136 0.000 2.271 195 A HA 0.474 4.793 4.320 -0.001 0.000 0.317 195 A C -0.200 177.340 177.584 -0.074 0.000 1.245 195 A CA -0.534 51.431 52.037 -0.120 0.000 0.857 195 A CB 0.877 19.796 19.000 -0.136 0.000 1.175 195 A HN 0.437 nan 8.150 nan 0.000 0.512 196 T N 3.142 117.662 114.554 -0.056 0.000 2.797 196 T HA 0.601 4.950 4.350 -0.001 0.000 0.279 196 T C -0.618 174.092 174.700 0.015 0.000 0.991 196 T CA -0.172 61.915 62.100 -0.022 0.000 0.979 196 T CB 0.628 69.480 68.868 -0.026 0.000 0.943 196 T HN 0.743 nan 8.240 nan 0.000 0.444 197 H N 1.467 120.482 119.070 -0.092 0.000 3.046 197 H HA 0.278 4.834 4.556 -0.001 0.000 0.361 197 H C 0.768 176.067 175.328 -0.048 0.000 1.235 197 H CA -0.661 55.329 56.048 -0.096 0.000 1.146 197 H CB 1.953 31.634 29.762 -0.137 0.000 1.859 197 H HN 0.630 nan 8.280 nan 0.000 0.548 198 K N 0.903 120.901 120.400 -0.669 0.000 2.144 198 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 198 K C 1.272 177.802 176.600 -0.118 0.000 1.047 198 K CA 2.636 58.692 56.287 -0.385 0.000 0.927 198 K CB -0.173 32.046 32.500 -0.468 0.000 0.716 198 K HN 0.660 nan 8.250 nan 0.000 0.454 199 T N -2.226 112.373 114.554 0.074 0.000 3.007 199 T HA -0.009 4.340 4.350 -0.001 0.000 0.270 199 T C 0.916 175.675 174.700 0.098 0.000 1.107 199 T CA 0.539 62.740 62.100 0.169 0.000 1.118 199 T CB 0.100 69.148 68.868 0.299 0.000 0.889 199 T HN 0.102 nan 8.240 nan 0.000 0.506 200 S N 0.172 115.916 115.700 0.073 0.000 2.548 200 S HA 0.465 4.935 4.470 -0.001 0.000 0.276 200 S C 1.086 175.694 174.600 0.013 0.000 1.129 200 S CA -0.175 58.048 58.200 0.040 0.000 0.931 200 S CB 1.778 65.003 63.200 0.042 0.000 1.068 200 S HN 0.395 nan 8.310 nan 0.000 0.480 201 T N 1.081 115.638 114.554 0.005 0.000 2.737 201 T HA 0.024 4.374 4.350 -0.001 0.000 0.265 201 T C 0.990 175.686 174.700 -0.006 0.000 1.038 201 T CA 1.125 63.222 62.100 -0.004 0.000 1.144 201 T CB -0.713 68.153 68.868 -0.004 0.000 0.866 201 T HN 0.815 nan 8.240 nan 0.000 0.434 202 S N 3.403 119.101 115.700 -0.003 0.000 2.475 202 S HA 0.499 4.968 4.470 -0.001 0.000 0.281 202 S C -2.661 171.934 174.600 -0.009 0.000 1.198 202 S CA -1.670 56.526 58.200 -0.007 0.000 1.063 202 S CB 0.671 63.867 63.200 -0.007 0.000 0.972 202 S HN 0.274 nan 8.310 nan 0.000 0.486 203 P HA 0.129 nan 4.420 nan 0.000 0.265 203 P C -0.467 176.814 177.300 -0.031 0.000 1.187 203 P CA -0.138 62.947 63.100 -0.025 0.000 0.766 203 P CB 0.326 32.005 31.700 -0.035 0.000 0.820 204 I N 2.550 123.097 120.570 -0.038 0.000 2.416 204 I HA 0.130 4.300 4.170 -0.001 0.000 0.288 204 I C 0.672 176.750 176.117 -0.066 0.000 1.051 204 I CA -0.689 60.585 61.300 -0.043 0.000 1.375 204 I CB 0.958 38.934 38.000 -0.041 0.000 1.407 204 I HN 0.121 nan 8.210 nan 0.000 0.516 205 V N 3.994 123.874 119.914 -0.058 0.000 2.459 205 V HA 0.634 4.754 4.120 -0.001 0.000 0.295 205 V C -0.407 175.650 176.094 -0.063 0.000 1.029 205 V CA -0.736 61.522 62.300 -0.070 0.000 0.874 205 V CB 1.704 33.493 31.823 -0.056 0.000 0.985 205 V HN 0.579 nan 8.190 nan 0.000 0.438 206 K N 2.958 123.310 120.400 -0.080 0.000 2.443 206 K HA 0.771 5.091 4.320 -0.001 0.000 0.252 206 K C -0.847 175.735 176.600 -0.030 0.000 0.933 206 K CA -0.214 56.037 56.287 -0.061 0.000 0.792 206 K CB 2.443 34.891 32.500 -0.087 0.000 1.185 206 K HN 1.134 nan 8.250 nan 0.000 0.425 207 S N 1.318 117.033 115.700 0.024 0.000 2.579 207 S HA 0.774 5.244 4.470 -0.001 0.000 0.272 207 S C -0.875 173.839 174.600 0.190 0.000 1.141 207 S CA -1.017 57.240 58.200 0.095 0.000 0.843 207 S CB 1.302 64.516 63.200 0.023 0.000 1.122 207 S HN 0.515 nan 8.310 nan 0.000 0.468 208 F N -0.477 119.513 119.950 0.068 0.000 2.599 208 F HA 0.745 5.271 4.527 -0.000 0.000 0.311 208 F C -1.149 174.731 175.800 0.133 0.000 1.076 208 F CA -0.848 57.199 58.000 0.077 0.000 0.937 208 F CB 1.565 40.605 39.000 0.066 0.000 1.282 208 F HN 0.599 nan 8.300 nan 0.000 0.460 209 N N 2.695 121.408 118.700 0.022 0.000 2.296 209 N HA 0.320 5.060 4.740 -0.001 0.000 0.294 209 N C 0.106 175.673 175.510 0.094 0.000 1.033 209 N CA -0.693 52.316 53.050 -0.068 0.000 0.839 209 N CB 2.647 41.113 38.487 -0.035 0.000 1.395 209 N HN 0.730 nan 8.380 nan 0.000 0.479 210 R N 0.928 121.464 120.500 0.060 0.000 2.081 210 R HA 0.008 4.347 4.340 -0.001 0.000 0.235 210 R C 1.069 177.414 176.300 0.075 0.000 1.131 210 R CA 1.236 57.412 56.100 0.127 0.000 0.960 210 R CB -0.048 30.290 30.300 0.063 0.000 0.856 210 R HN 0.547 nan 8.270 nan 0.000 0.436 211 A N 0.000 122.835 122.820 0.026 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.047 52.037 0.017 0.000 0.836 211 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486