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 1ott_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 0.000 176.264 176.300 -0.059 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 2 I N 1.141 121.669 120.570 -0.070 0.000 2.815 2 I HA -0.024 4.146 4.170 -0.000 0.000 0.291 2 I C 0.767 176.841 176.117 -0.071 0.000 1.209 2 I CA -0.130 61.132 61.300 -0.063 0.000 1.431 2 I CB 0.913 38.867 38.000 -0.075 0.000 1.351 2 I HN 0.302 nan 8.210 nan 0.000 0.585 3 V N 7.860 127.745 119.914 -0.048 0.000 2.240 3 V HA 0.232 4.352 4.120 -0.000 0.000 0.265 3 V C 0.439 176.511 176.094 -0.037 0.000 1.073 3 V CA -0.490 61.784 62.300 -0.042 0.000 0.857 3 V CB 0.405 32.213 31.823 -0.026 0.000 1.114 3 V HN 0.395 nan 8.190 nan 0.000 0.469 4 L N 4.021 125.211 121.223 -0.055 0.000 2.360 4 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 4 L C 0.437 177.295 176.870 -0.021 0.000 1.121 4 L CA 0.439 55.248 54.840 -0.051 0.000 0.845 4 L CB 0.899 42.905 42.059 -0.089 0.000 1.143 4 L HN 0.476 nan 8.230 nan 0.000 0.452 5 T N 3.097 117.654 114.554 0.004 0.000 2.906 5 T HA 0.227 4.577 4.350 -0.000 0.000 0.302 5 T C -0.525 174.212 174.700 0.062 0.000 1.002 5 T CA -0.698 61.419 62.100 0.028 0.000 0.988 5 T CB 1.143 70.026 68.868 0.026 0.000 0.972 5 T HN 0.456 nan 8.240 nan 0.000 0.447 6 Q N 2.193 122.047 119.800 0.091 0.000 2.296 6 Q HA 0.291 4.631 4.340 -0.000 0.000 0.263 6 Q C 1.124 177.210 176.000 0.143 0.000 1.026 6 Q CA -0.315 55.582 55.803 0.156 0.000 0.912 6 Q CB 1.246 30.120 28.738 0.226 0.000 1.198 6 Q HN 0.620 nan 8.270 nan 0.000 0.407 7 S N 3.928 119.716 115.700 0.146 0.000 2.516 7 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 7 S C -1.473 173.191 174.600 0.107 0.000 1.221 7 S CA 0.369 58.638 58.200 0.115 0.000 1.780 7 S CB -0.795 62.472 63.200 0.112 0.000 0.988 7 S HN 0.556 nan 8.310 nan 0.000 0.380 8 P HA 0.160 nan 4.420 nan 0.000 0.261 8 P C -0.383 176.979 177.300 0.104 0.000 1.183 8 P CA 0.548 63.704 63.100 0.093 0.000 0.761 8 P CB 0.514 32.268 31.700 0.089 0.000 0.785 9 A N 4.515 127.384 122.820 0.081 0.000 1.970 9 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 9 A C 0.827 178.456 177.584 0.074 0.000 1.170 9 A CA 1.168 53.254 52.037 0.081 0.000 0.645 9 A CB -0.231 18.803 19.000 0.056 0.000 0.816 9 A HN 0.542 nan 8.150 nan 0.000 0.447 10 I N -0.152 120.454 120.570 0.060 0.000 2.722 10 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 10 I C -0.899 175.247 176.117 0.050 0.000 1.267 10 I CA -0.471 60.858 61.300 0.048 0.000 1.036 10 I CB 2.163 40.180 38.000 0.029 0.000 1.281 10 I HN 0.458 nan 8.210 nan 0.000 0.423 11 M N 2.929 122.561 119.600 0.053 0.000 2.520 11 M HA 0.711 5.191 4.480 -0.000 0.000 0.280 11 M C -1.773 174.560 176.300 0.054 0.000 1.232 11 M CA -0.496 54.836 55.300 0.052 0.000 0.892 11 M CB 2.553 35.187 32.600 0.057 0.000 1.728 11 M HN 0.315 nan 8.290 nan 0.000 0.475 12 S N 1.115 116.847 115.700 0.053 0.000 2.571 12 S HA 0.970 5.440 4.470 -0.000 0.000 0.284 12 S C -1.209 173.421 174.600 0.051 0.000 1.128 12 S CA -0.611 57.627 58.200 0.062 0.000 0.970 12 S CB 1.937 65.189 63.200 0.086 0.000 1.039 12 S HN 0.990 nan 8.310 nan 0.000 0.485 13 A N 1.738 124.583 122.820 0.041 0.000 2.587 13 A HA 0.909 5.229 4.320 -0.000 0.000 0.293 13 A C -0.889 176.705 177.584 0.016 0.000 1.087 13 A CA -0.754 51.299 52.037 0.026 0.000 0.692 13 A CB 1.113 20.120 19.000 0.012 0.000 1.291 13 A HN 1.090 nan 8.150 nan 0.000 0.407 14 A N 1.949 124.774 122.820 0.009 0.000 2.320 14 A HA 0.695 5.015 4.320 -0.000 0.000 0.287 14 A C -2.477 175.097 177.584 -0.016 0.000 1.181 14 A CA -1.454 50.580 52.037 -0.006 0.000 0.831 14 A CB -0.555 18.445 19.000 -0.001 0.000 1.102 14 A HN 0.519 nan 8.150 nan 0.000 0.513 15 P HA 0.052 nan 4.420 nan 0.000 0.266 15 P C 1.125 178.412 177.300 -0.022 0.000 1.162 15 P CA 2.442 65.527 63.100 -0.024 0.000 0.758 15 P CB 0.390 32.072 31.700 -0.029 0.000 0.774 16 G N 0.846 109.632 108.800 -0.023 0.000 2.176 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 16 G C 0.123 175.007 174.900 -0.025 0.000 0.979 16 G CA -0.051 45.035 45.100 -0.022 0.000 0.641 16 G HN 0.586 nan 8.290 nan 0.000 0.530 17 D N 0.163 120.546 120.400 -0.028 0.000 2.294 17 D HA 0.510 5.150 4.640 -0.000 0.000 0.250 17 D C 0.240 176.513 176.300 -0.045 0.000 1.058 17 D CA -0.389 53.594 54.000 -0.028 0.000 0.950 17 D CB 0.959 41.748 40.800 -0.020 0.000 1.158 17 D HN 0.189 nan 8.370 nan 0.000 0.453 18 K N 1.569 121.942 120.400 -0.044 0.000 2.264 18 K HA 0.404 4.724 4.320 -0.000 0.000 0.277 18 K C -1.178 175.385 176.600 -0.063 0.000 1.067 18 K CA -0.602 55.648 56.287 -0.063 0.000 0.900 18 K CB 0.942 33.411 32.500 -0.052 0.000 1.124 18 K HN 0.131 nan 8.250 nan 0.000 0.469 19 V N 3.915 123.774 119.914 -0.092 0.000 2.581 19 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 19 V C -1.188 174.845 176.094 -0.102 0.000 1.041 19 V CA -0.093 62.160 62.300 -0.078 0.000 0.907 19 V CB 2.111 33.892 31.823 -0.070 0.000 0.994 19 V HN 0.890 nan 8.190 nan 0.000 0.442 20 T N 7.893 122.412 114.554 -0.058 0.000 3.011 20 T HA 0.496 4.846 4.350 -0.000 0.000 0.303 20 T C -0.548 174.153 174.700 0.002 0.000 0.997 20 T CA -0.445 61.623 62.100 -0.053 0.000 1.007 20 T CB 1.186 70.036 68.868 -0.031 0.000 1.017 20 T HN 0.800 nan 8.240 nan 0.000 0.443 21 M N 1.139 120.744 119.600 0.008 0.000 2.336 21 M HA 0.692 5.171 4.480 -0.000 0.000 0.342 21 M C -0.498 175.937 176.300 0.224 0.000 1.128 21 M CA -0.663 54.706 55.300 0.114 0.000 1.016 21 M CB 1.273 33.965 32.600 0.152 0.000 1.665 21 M HN 0.248 nan 8.290 nan 0.000 0.445 22 T N 1.476 116.172 114.554 0.236 0.000 2.902 22 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 22 T C -0.823 174.068 174.700 0.319 0.000 0.992 22 T CA -0.536 61.727 62.100 0.271 0.000 1.015 22 T CB 1.400 70.371 68.868 0.171 0.000 1.044 22 T HN 0.868 nan 8.240 nan 0.000 0.520 23 c N 2.506 121.273 118.600 0.278 0.000 3.027 23 c HA 0.578 5.147 4.570 -0.000 0.000 0.350 23 c C -0.352 173.815 174.090 0.128 0.000 1.042 23 c CA -0.585 55.839 56.329 0.158 0.000 1.350 23 c CB -0.834 41.675 42.510 -0.002 0.000 1.809 23 c HN 0.828 nan 8.230 nan 0.000 0.513 24 S N 3.207 118.966 115.700 0.099 0.000 2.578 24 S HA 0.840 5.310 4.470 -0.000 0.000 0.283 24 S C 0.191 174.820 174.600 0.048 0.000 1.195 24 S CA -0.219 58.035 58.200 0.091 0.000 1.050 24 S CB 1.623 64.868 63.200 0.074 0.000 1.012 24 S HN 1.218 nan 8.310 nan 0.000 0.511 25 A N 1.478 124.331 122.820 0.054 0.000 2.324 25 A HA 0.592 4.912 4.320 -0.000 0.000 0.330 25 A C 1.208 178.804 177.584 0.022 0.000 1.165 25 A CA -0.492 51.555 52.037 0.016 0.000 0.813 25 A CB 0.611 19.618 19.000 0.010 0.000 1.197 25 A HN 0.872 nan 8.150 nan 0.000 0.484 26 S N 1.550 117.253 115.700 0.005 0.000 2.368 26 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 26 S C 1.210 175.817 174.600 0.013 0.000 1.030 26 S CA 1.797 60.002 58.200 0.007 0.000 0.999 26 S CB -0.354 62.844 63.200 -0.003 0.000 0.844 26 S HN 0.668 nan 8.310 nan 0.000 0.459 27 S N 0.226 115.934 115.700 0.013 0.000 4.093 27 S HA 0.595 5.064 4.470 -0.000 0.000 0.213 27 S C -0.091 174.531 174.600 0.036 0.000 1.039 27 S CA -0.697 57.515 58.200 0.020 0.000 1.687 27 S CB 0.429 63.638 63.200 0.014 0.000 0.882 27 S HN 0.327 nan 8.310 nan 0.000 0.701 28 S N 0.924 116.648 115.700 0.039 0.000 2.473 28 S HA 0.751 5.221 4.470 -0.000 0.000 0.307 28 S C -0.766 173.870 174.600 0.060 0.000 1.094 28 S CA -0.622 57.615 58.200 0.063 0.000 1.070 28 S CB 1.154 64.391 63.200 0.061 0.000 1.019 28 S HN 0.549 nan 8.310 nan 0.000 0.480 29 V N 0.938 120.905 119.914 0.088 0.000 3.160 29 V HA 1.032 5.152 4.120 -0.000 0.000 0.310 29 V C -0.776 175.385 176.094 0.111 0.000 1.181 29 V CA -1.029 61.289 62.300 0.030 0.000 1.047 29 V CB 1.791 33.542 31.823 -0.120 0.000 1.068 29 V HN 0.883 nan 8.190 nan 0.000 0.441 30 S N -0.512 115.226 115.700 0.063 0.000 2.535 30 S HA 0.723 5.193 4.470 -0.000 0.000 0.272 30 S C -1.134 173.553 174.600 0.145 0.000 1.149 30 S CA -0.619 57.672 58.200 0.152 0.000 0.888 30 S CB 0.906 64.265 63.200 0.264 0.000 1.110 30 S HN 1.736 nan 8.310 nan 0.000 0.463 31 Y N 0.389 120.744 120.300 0.092 0.000 3.178 31 Y HA -0.165 4.385 4.550 -0.000 0.000 0.200 31 Y C 0.405 176.255 175.900 -0.083 0.000 1.427 31 Y CA -0.288 57.861 58.100 0.081 0.000 1.250 31 Y CB -1.985 36.540 38.460 0.109 0.000 1.421 31 Y HN 0.680 nan 8.280 nan 0.000 0.506 32 I N 0.603 121.040 120.570 -0.220 0.000 3.246 32 I HA 0.022 4.192 4.170 -0.000 0.000 0.280 32 I C 1.121 177.283 176.117 0.076 0.000 1.239 32 I CA 0.104 61.181 61.300 -0.372 0.000 1.336 32 I CB 0.190 37.773 38.000 -0.696 0.000 1.383 32 I HN 0.300 nan 8.210 nan 0.000 0.617 33 H N 1.052 120.062 119.070 -0.100 0.000 2.855 33 H HA 0.561 5.117 4.556 0.000 0.000 0.363 33 H C -1.401 173.923 175.328 -0.007 0.000 1.185 33 H CA -0.991 55.102 56.048 0.075 0.000 1.174 33 H CB 1.389 31.249 29.762 0.164 0.000 1.857 33 H HN 0.497 nan 8.280 nan 0.000 0.565 34 W N 0.434 121.863 121.300 0.215 0.000 3.274 34 W HA 0.453 5.113 4.660 -0.000 0.000 0.327 34 W C -1.463 175.146 176.519 0.150 0.000 1.172 34 W CA -0.546 56.987 57.345 0.314 0.000 1.217 34 W CB 1.152 30.790 29.460 0.296 0.000 1.376 34 W HN 0.310 nan 8.180 nan 0.000 0.507 35 Y N 1.260 121.931 120.300 0.619 0.000 2.485 35 Y HA 0.446 4.996 4.550 -0.000 0.000 0.345 35 Y C 0.029 176.097 175.900 0.281 0.000 0.998 35 Y CA -1.482 56.867 58.100 0.416 0.000 1.059 35 Y CB 2.068 40.730 38.460 0.336 0.000 1.234 35 Y HN 0.329 nan 8.280 nan 0.000 0.461 36 Q N 2.610 122.524 119.800 0.191 0.000 2.282 36 Q HA 0.395 4.735 4.340 -0.000 0.000 0.260 36 Q C -1.408 174.442 176.000 -0.249 0.000 0.964 36 Q CA -0.789 54.935 55.803 -0.131 0.000 0.880 36 Q CB 1.568 29.887 28.738 -0.699 0.000 1.286 36 Q HN 0.812 nan 8.270 nan 0.000 0.445 37 Q N 3.579 123.131 119.800 -0.414 0.000 2.303 37 Q HA 0.335 4.675 4.340 -0.000 0.000 0.267 37 Q C -1.522 174.267 176.000 -0.351 0.000 1.011 37 Q CA -0.471 55.125 55.803 -0.345 0.000 0.740 37 Q CB 1.451 29.959 28.738 -0.383 0.000 1.250 37 Q HN 0.517 nan 8.270 nan 0.000 0.458 38 K N 1.426 121.672 120.400 -0.257 0.000 2.110 38 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 38 K C -0.260 176.253 176.600 -0.145 0.000 0.975 38 K CA -0.547 55.615 56.287 -0.208 0.000 0.895 38 K CB 1.489 33.887 32.500 -0.171 0.000 1.060 38 K HN 0.555 nan 8.250 nan 0.000 0.448 39 S N 0.668 116.297 115.700 -0.118 0.000 2.571 39 S HA 0.019 4.489 4.470 -0.000 0.000 0.298 39 S C 1.352 175.913 174.600 -0.064 0.000 1.280 39 S CA 0.987 59.139 58.200 -0.079 0.000 1.052 39 S CB 0.246 63.412 63.200 -0.056 0.000 0.799 39 S HN 0.966 nan 8.310 nan 0.000 0.501 40 G N 1.859 110.630 108.800 -0.049 0.000 2.220 40 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.269 40 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.269 40 G C 0.195 175.073 174.900 -0.038 0.000 0.977 40 G CA 0.548 45.625 45.100 -0.038 0.000 0.634 40 G HN 1.193 nan 8.290 nan 0.000 0.539 41 T N -0.877 113.647 114.554 -0.050 0.000 2.887 41 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 41 T C 0.423 175.098 174.700 -0.041 0.000 1.021 41 T CA 0.358 62.433 62.100 -0.041 0.000 1.000 41 T CB 1.968 70.808 68.868 -0.046 0.000 1.034 41 T HN 1.353 nan 8.240 nan 0.000 0.467 42 S N 1.795 117.483 115.700 -0.020 0.000 2.580 42 S HA 0.364 4.834 4.470 -0.000 0.000 0.266 42 S C -2.518 172.079 174.600 -0.005 0.000 1.354 42 S CA -0.902 57.292 58.200 -0.011 0.000 1.008 42 S CB -0.777 62.427 63.200 0.008 0.000 0.898 42 S HN 0.596 nan 8.310 nan 0.000 0.555 43 P HA 0.393 nan 4.420 nan 0.000 0.270 43 P C -0.865 176.527 177.300 0.152 0.000 1.223 43 P CA -0.305 62.828 63.100 0.056 0.000 0.785 43 P CB 0.333 32.065 31.700 0.053 0.000 0.923 44 K N 1.119 121.642 120.400 0.204 0.000 2.471 44 K HA 0.310 4.630 4.320 -0.000 0.000 0.252 44 K C -0.536 176.287 176.600 0.372 0.000 0.938 44 K CA -0.759 55.677 56.287 0.249 0.000 0.796 44 K CB 1.090 33.684 32.500 0.157 0.000 1.161 44 K HN 0.152 nan 8.250 nan 0.000 0.425 45 R N 4.105 124.794 120.500 0.315 0.000 2.474 45 R HA -0.050 4.290 4.340 -0.000 0.000 0.339 45 R C 0.144 176.597 176.300 0.254 0.000 1.033 45 R CA 0.456 56.620 56.100 0.106 0.000 0.997 45 R CB 0.122 30.421 30.300 -0.001 0.000 0.963 45 R HN 0.735 nan 8.270 nan 0.000 0.438 46 W N 4.298 125.556 121.300 -0.070 0.000 2.686 46 W HA 0.118 4.778 4.660 -0.000 0.000 0.303 46 W C 0.402 176.921 176.519 -0.001 0.000 1.041 46 W CA -0.148 57.160 57.345 -0.061 0.000 1.494 46 W CB 0.154 29.576 29.460 -0.063 0.000 1.266 46 W HN 0.375 nan 8.180 nan 0.000 0.477 47 I N 0.626 121.342 120.570 0.243 0.000 2.566 47 I HA 0.197 4.367 4.170 -0.000 0.000 0.303 47 I C -0.675 175.644 176.117 0.336 0.000 0.983 47 I CA -0.747 60.666 61.300 0.189 0.000 1.235 47 I CB 1.164 39.271 38.000 0.178 0.000 1.386 47 I HN 0.106 nan 8.210 nan 0.000 0.494 48 Y N 0.898 121.255 120.300 0.095 0.000 2.625 48 Y HA 0.390 4.940 4.550 -0.000 0.000 0.338 48 Y C -0.437 175.588 175.900 0.210 0.000 1.123 48 Y CA -1.468 56.655 58.100 0.039 0.000 1.046 48 Y CB 0.888 39.153 38.460 -0.325 0.000 1.299 48 Y HN 0.567 nan 8.280 nan 0.000 0.464 49 D N 1.648 122.367 120.400 0.532 0.000 2.701 49 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 49 D C 0.652 177.122 176.300 0.284 0.000 1.155 49 D CA 1.923 56.231 54.000 0.514 0.000 0.649 49 D CB -1.379 39.680 40.800 0.432 0.000 1.050 49 D HN 0.972 nan 8.370 nan 0.000 0.425 50 T N -3.004 111.722 114.554 0.287 0.000 10.665 50 T HA -0.295 4.054 4.350 -0.000 0.000 0.384 50 T C 0.762 175.598 174.700 0.228 0.000 1.689 50 T CA 2.472 64.735 62.100 0.271 0.000 2.678 50 T CB -1.221 67.756 68.868 0.180 0.000 2.663 50 T HN 0.864 nan 8.240 nan 0.000 0.987 51 S N -0.922 114.826 115.700 0.080 0.000 2.690 51 S HA 0.343 4.813 4.470 -0.000 0.000 0.227 51 S C -0.802 173.721 174.600 -0.129 0.000 0.750 51 S CA -0.807 57.398 58.200 0.009 0.000 1.015 51 S CB 0.301 63.512 63.200 0.019 0.000 1.556 51 S HN 0.438 nan 8.310 nan 0.000 0.487 52 K N 2.482 122.690 120.400 -0.321 0.000 2.354 52 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 52 K C -0.291 176.077 176.600 -0.387 0.000 1.062 52 K CA -0.501 55.471 56.287 -0.524 0.000 0.971 52 K CB 1.043 32.823 32.500 -1.199 0.000 1.305 52 K HN 0.436 nan 8.250 nan 0.000 0.449 53 L N 2.306 123.407 121.223 -0.204 0.000 2.559 53 L HA 0.004 4.344 4.340 -0.000 0.000 0.282 53 L C 0.660 177.462 176.870 -0.114 0.000 1.232 53 L CA 0.463 55.184 54.840 -0.198 0.000 0.885 53 L CB -0.164 41.760 42.059 -0.225 0.000 1.131 53 L HN 0.529 nan 8.230 nan 0.000 0.498 54 T N 1.487 115.956 114.554 -0.142 0.000 2.910 54 T HA 0.004 4.354 4.350 -0.000 0.000 0.293 54 T C 0.546 175.155 174.700 -0.152 0.000 1.015 54 T CA -0.439 61.630 62.100 -0.051 0.000 1.094 54 T CB 1.229 70.049 68.868 -0.080 0.000 0.968 54 T HN 0.677 nan 8.240 nan 0.000 0.521 55 S N 1.647 117.302 115.700 -0.075 0.000 3.106 55 S HA 0.243 4.713 4.470 -0.000 0.000 0.363 55 S C 1.463 175.985 174.600 -0.129 0.000 1.191 55 S CA 0.916 59.066 58.200 -0.084 0.000 1.191 55 S CB -1.224 61.948 63.200 -0.047 0.000 0.884 55 S HN 1.162 nan 8.310 nan 0.000 0.526 56 G N 3.305 112.005 108.800 -0.166 0.000 2.481 56 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.200 56 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.200 56 G C 0.045 174.754 174.900 -0.318 0.000 1.012 56 G CA -0.255 44.736 45.100 -0.182 0.000 0.676 56 G HN 1.006 nan 8.290 nan 0.000 0.488 57 V N 4.036 123.618 119.914 -0.553 0.000 2.458 57 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 57 V C -1.263 174.566 176.094 -0.441 0.000 1.009 57 V CA -0.366 61.404 62.300 -0.884 0.000 1.091 57 V CB 0.612 31.691 31.823 -1.241 0.000 0.960 57 V HN 0.238 nan 8.190 nan 0.000 0.476 58 P HA -0.040 nan 4.420 nan 0.000 0.264 58 P C 0.762 178.059 177.300 -0.004 0.000 1.179 58 P CA 0.154 63.231 63.100 -0.039 0.000 0.763 58 P CB 0.407 32.184 31.700 0.127 0.000 0.806 59 V N 3.480 123.391 119.914 -0.004 0.000 3.590 59 V HA -0.099 4.021 4.120 -0.000 0.000 0.272 59 V C 2.202 178.317 176.094 0.037 0.000 1.233 59 V CA 1.099 63.397 62.300 -0.004 0.000 1.182 59 V CB -1.431 30.380 31.823 -0.019 0.000 0.901 59 V HN 0.584 nan 8.190 nan 0.000 0.485 60 R N -0.073 120.493 120.500 0.110 0.000 2.090 60 R HA -0.014 4.325 4.340 -0.000 0.000 0.228 60 R C 0.538 176.849 176.300 0.019 0.000 1.110 60 R CA 0.738 56.888 56.100 0.082 0.000 0.973 60 R CB 0.061 30.460 30.300 0.165 0.000 0.869 60 R HN 0.409 nan 8.270 nan 0.000 0.440 61 F N 0.907 120.807 119.950 -0.082 0.000 2.443 61 F HA 0.128 4.655 4.527 0.000 0.000 0.353 61 F C 0.458 176.172 175.800 -0.144 0.000 1.101 61 F CA -0.066 57.863 58.000 -0.119 0.000 1.226 61 F CB 1.433 40.350 39.000 -0.138 0.000 1.140 61 F HN -0.022 nan 8.300 nan 0.000 0.557 62 S N 1.330 117.010 115.700 -0.033 0.000 2.541 62 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 62 S C -0.486 174.074 174.600 -0.067 0.000 1.112 62 S CA -0.800 57.370 58.200 -0.049 0.000 0.925 62 S CB 1.661 64.824 63.200 -0.061 0.000 1.067 62 S HN 0.886 nan 8.310 nan 0.000 0.479 63 G N 0.157 108.946 108.800 -0.019 0.000 2.441 63 G HA2 0.750 4.710 3.960 -0.000 0.000 0.334 63 G HA3 0.750 4.710 3.960 -0.000 0.000 0.334 63 G C -0.590 174.369 174.900 0.098 0.000 1.161 63 G CA -0.539 44.597 45.100 0.059 0.000 0.935 63 G HN 1.249 nan 8.290 nan 0.000 0.488 64 S N -1.230 114.595 115.700 0.207 0.000 2.671 64 S HA 0.815 5.285 4.470 -0.000 0.000 0.270 64 S C -0.110 174.610 174.600 0.199 0.000 1.166 64 S CA 0.954 59.236 58.200 0.138 0.000 0.868 64 S CB 0.901 64.132 63.200 0.051 0.000 1.190 64 S HN 2.621 nan 8.310 nan 0.000 0.494 65 G N 0.593 109.352 108.800 -0.068 0.000 2.293 65 G HA2 0.474 4.433 3.960 -0.000 0.000 0.282 65 G HA3 0.474 4.433 3.960 -0.000 0.000 0.282 65 G C -0.636 173.756 174.900 -0.847 0.000 1.299 65 G CA 0.448 45.257 45.100 -0.485 0.000 1.018 65 G HN 2.345 nan 8.290 nan 0.000 0.478 66 S N -1.801 112.945 115.700 -1.590 0.000 2.400 66 S HA 0.565 5.035 4.470 -0.000 0.000 0.329 66 S C 1.441 175.749 174.600 -0.486 0.000 0.795 66 S CA 0.726 58.428 58.200 -0.830 0.000 0.823 66 S CB 0.752 63.732 63.200 -0.367 0.000 1.155 66 S HN 3.039 nan 8.310 nan 0.000 0.473 67 G N 3.717 112.464 108.800 -0.088 0.000 4.637 67 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.359 67 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.359 67 G C 1.291 176.335 174.900 0.241 0.000 1.577 67 G CA 1.947 47.144 45.100 0.162 0.000 1.463 67 G HN 1.930 nan 8.290 nan 0.000 0.849 68 T N -0.723 113.888 114.554 0.096 0.000 2.939 68 T HA 0.380 4.729 4.350 -0.000 0.000 0.254 68 T C 1.054 175.839 174.700 0.142 0.000 1.041 68 T CA 2.066 64.227 62.100 0.101 0.000 1.142 68 T CB -0.188 68.705 68.868 0.042 0.000 0.874 68 T HN 1.089 nan 8.240 nan 0.000 0.452 69 S N 0.248 115.994 115.700 0.076 0.000 2.733 69 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 69 S C -1.755 172.872 174.600 0.046 0.000 1.149 69 S CA -0.828 57.444 58.200 0.121 0.000 1.034 69 S CB 0.373 63.608 63.200 0.059 0.000 1.015 69 S HN 0.315 nan 8.310 nan 0.000 0.486 70 Y N 1.788 122.127 120.300 0.064 0.000 2.596 70 Y HA 0.796 5.346 4.550 -0.000 0.000 0.326 70 Y C 0.820 176.871 175.900 0.251 0.000 1.167 70 Y CA -0.647 57.530 58.100 0.128 0.000 1.246 70 Y CB 1.672 40.194 38.460 0.104 0.000 1.347 70 Y HN 0.737 nan 8.280 nan 0.000 0.515 71 S N 0.504 116.528 115.700 0.541 0.000 2.565 71 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 71 S C -2.067 172.761 174.600 0.379 0.000 1.153 71 S CA -0.894 57.597 58.200 0.485 0.000 0.835 71 S CB 1.476 64.800 63.200 0.208 0.000 1.122 71 S HN 0.807 nan 8.310 nan 0.000 0.462 72 L N 1.399 122.572 121.223 -0.085 0.000 2.386 72 L HA 0.890 5.230 4.340 -0.000 0.000 0.271 72 L C -1.211 175.439 176.870 -0.367 0.000 0.993 72 L CA 0.004 54.484 54.840 -0.601 0.000 0.819 72 L CB 2.140 43.146 42.059 -1.756 0.000 1.294 72 L HN 0.964 nan 8.230 nan 0.000 0.414 73 T N 4.945 119.307 114.554 -0.320 0.000 2.903 73 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 73 T C -0.784 173.676 174.700 -0.401 0.000 1.093 73 T CA -0.382 61.548 62.100 -0.283 0.000 1.002 73 T CB 1.794 70.563 68.868 -0.164 0.000 1.127 73 T HN 0.430 nan 8.240 nan 0.000 0.488 74 I N 2.561 122.886 120.570 -0.408 0.000 2.439 74 I HA 0.335 4.505 4.170 -0.000 0.000 0.283 74 I C -0.250 175.707 176.117 -0.266 0.000 1.023 74 I CA -0.859 60.138 61.300 -0.504 0.000 1.100 74 I CB 1.415 39.015 38.000 -0.667 0.000 1.238 74 I HN 0.425 nan 8.210 nan 0.000 0.445 75 N N 4.961 123.545 118.700 -0.193 0.000 2.402 75 N HA 0.128 4.868 4.740 -0.000 0.000 0.252 75 N C -0.584 174.869 175.510 -0.095 0.000 1.118 75 N CA 0.616 53.597 53.050 -0.115 0.000 0.945 75 N CB 0.701 39.139 38.487 -0.081 0.000 1.147 75 N HN 0.668 nan 8.380 nan 0.000 0.495 76 T N 1.518 116.023 114.554 -0.082 0.000 1.803 76 T HA -0.218 4.132 4.350 -0.000 0.000 0.613 76 T C 0.172 174.829 174.700 -0.071 0.000 0.923 76 T CA 0.472 62.536 62.100 -0.059 0.000 3.257 76 T CB -0.959 67.886 68.868 -0.038 0.000 1.901 76 T HN 0.660 nan 8.240 nan 0.000 0.423 77 M N 2.951 122.505 119.600 -0.076 0.000 2.288 77 M HA 0.660 5.140 4.480 -0.000 0.000 0.334 77 M C -0.129 176.161 176.300 -0.017 0.000 1.150 77 M CA -0.115 55.142 55.300 -0.073 0.000 1.118 77 M CB 0.957 33.512 32.600 -0.076 0.000 1.501 77 M HN 0.291 nan 8.290 nan 0.000 0.462 78 E N 1.843 122.058 120.200 0.024 0.000 2.244 78 E HA 0.429 4.778 4.350 -0.000 0.000 0.266 78 E C 0.300 176.922 176.600 0.036 0.000 0.914 78 E CA -0.146 56.275 56.400 0.034 0.000 0.794 78 E CB 1.904 31.642 29.700 0.062 0.000 1.210 78 E HN 0.885 nan 8.360 nan 0.000 0.414 79 A N 2.067 124.890 122.820 0.005 0.000 2.084 79 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 79 A C 1.450 179.036 177.584 0.004 0.000 1.161 79 A CA 1.924 53.952 52.037 -0.015 0.000 0.653 79 A CB -0.618 18.351 19.000 -0.052 0.000 0.802 79 A HN 0.659 nan 8.150 nan 0.000 0.457 80 E N -0.298 119.924 120.200 0.036 0.000 2.516 80 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 80 E C 0.090 176.740 176.600 0.083 0.000 1.069 80 E CA 0.754 57.181 56.400 0.045 0.000 0.876 80 E CB -0.172 29.566 29.700 0.063 0.000 0.843 80 E HN 0.454 nan 8.360 nan 0.000 0.530 81 D N 1.425 121.903 120.400 0.131 0.000 2.340 81 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 81 D C 0.303 176.667 176.300 0.106 0.000 1.039 81 D CA 0.295 54.437 54.000 0.237 0.000 0.866 81 D CB 0.161 41.150 40.800 0.314 0.000 0.913 81 D HN 0.269 nan 8.370 nan 0.000 0.523 82 A N 0.807 123.631 122.820 0.006 0.000 2.515 82 A HA 0.473 4.792 4.320 -0.000 0.000 0.263 82 A C 0.516 177.999 177.584 -0.167 0.000 1.096 82 A CA 0.562 52.561 52.037 -0.065 0.000 0.769 82 A CB -0.094 18.868 19.000 -0.065 0.000 1.040 82 A HN 0.228 nan 8.150 nan 0.000 0.505 83 A N 2.277 124.919 122.820 -0.297 0.000 2.375 83 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 83 A C -0.374 176.832 177.584 -0.630 0.000 1.044 83 A CA -0.262 51.494 52.037 -0.469 0.000 0.585 83 A CB 0.106 18.746 19.000 -0.600 0.000 1.438 83 A HN 1.003 nan 8.150 nan 0.000 0.574 84 T N 1.199 115.347 114.554 -0.675 0.000 2.770 84 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 84 T C -1.239 173.000 174.700 -0.769 0.000 0.988 84 T CA 0.208 61.941 62.100 -0.612 0.000 0.957 84 T CB 0.238 68.823 68.868 -0.471 0.000 0.930 84 T HN 0.362 nan 8.240 nan 0.000 0.443 85 Y N 1.975 122.197 120.300 -0.129 0.000 2.326 85 Y HA 0.395 4.945 4.550 -0.000 0.000 0.337 85 Y C -0.026 176.076 175.900 0.338 0.000 1.023 85 Y CA -1.068 57.064 58.100 0.053 0.000 1.143 85 Y CB 1.011 39.566 38.460 0.158 0.000 1.183 85 Y HN 0.620 nan 8.280 nan 0.000 0.485 86 Y N 3.225 123.841 120.300 0.526 0.000 2.345 86 Y HA 0.341 4.891 4.550 -0.000 0.000 0.331 86 Y C 0.192 176.388 175.900 0.493 0.000 0.959 86 Y CA -1.404 56.939 58.100 0.405 0.000 1.204 86 Y CB 0.952 39.524 38.460 0.188 0.000 1.135 86 Y HN 0.675 nan 8.280 nan 0.000 0.477 87 c N 2.944 121.735 118.600 0.318 0.000 2.536 87 c HA 0.562 5.132 4.570 -0.000 0.000 0.396 87 c C -0.237 173.850 174.090 -0.005 0.000 1.279 87 c CA -0.380 55.753 56.329 -0.326 0.000 2.148 87 c CB 0.918 42.754 42.510 -1.123 0.000 2.584 87 c HN 0.839 nan 8.230 nan 0.000 0.579 88 Q N 2.308 122.118 119.800 0.017 0.000 2.345 88 Q HA 0.532 4.872 4.340 -0.000 0.000 0.275 88 Q C -1.427 174.462 176.000 -0.186 0.000 1.063 88 Q CA -0.058 55.743 55.803 -0.004 0.000 0.819 88 Q CB 2.428 31.283 28.738 0.194 0.000 1.356 88 Q HN 1.018 nan 8.270 nan 0.000 0.418 89 Q N 1.686 121.316 119.800 -0.283 0.000 2.416 89 Q HA 0.603 4.943 4.340 -0.000 0.000 0.279 89 Q C -1.027 174.880 176.000 -0.154 0.000 1.101 89 Q CA -0.510 55.134 55.803 -0.266 0.000 0.830 89 Q CB 1.613 30.202 28.738 -0.248 0.000 1.402 89 Q HN 0.700 nan 8.270 nan 0.000 0.445 90 W N 1.599 122.734 121.300 -0.276 0.000 0.791 90 W HA 0.258 4.918 4.660 -0.000 0.000 0.228 90 W C -0.315 176.139 176.519 -0.107 0.000 0.764 90 W CA -0.016 57.213 57.345 -0.192 0.000 1.404 90 W CB 0.457 29.817 29.460 -0.167 0.000 0.875 90 W HN 0.878 nan 8.180 nan 0.000 0.404 91 S N 0.183 115.966 115.700 0.138 0.000 2.634 91 S HA 0.433 4.903 4.470 -0.000 0.000 0.221 91 S C 0.202 174.871 174.600 0.115 0.000 0.952 91 S CA 0.166 58.428 58.200 0.103 0.000 0.930 91 S CB 0.141 63.386 63.200 0.076 0.000 0.780 91 S HN -0.039 nan 8.310 nan 0.000 0.498 92 S N 0.293 116.089 115.700 0.160 0.000 2.582 92 S HA 0.287 4.757 4.470 -0.000 0.000 0.287 92 S C -1.246 173.462 174.600 0.179 0.000 1.146 92 S CA -0.864 57.417 58.200 0.136 0.000 0.941 92 S CB 0.905 64.138 63.200 0.056 0.000 1.115 92 S HN 0.637 nan 8.310 nan 0.000 0.458 93 H N 3.631 122.766 119.070 0.110 0.000 2.481 93 H HA 0.591 5.147 4.556 -0.000 0.000 0.339 93 H C -2.065 173.245 175.328 -0.031 0.000 1.131 93 H CA -1.158 54.934 56.048 0.073 0.000 1.301 93 H CB 0.801 30.663 29.762 0.167 0.000 1.476 93 H HN 0.352 nan 8.280 nan 0.000 0.529 94 P HA 0.065 nan 4.420 nan 0.000 0.278 94 P C -0.978 175.912 177.300 -0.684 0.000 1.258 94 P CA -0.833 61.851 63.100 -0.692 0.000 0.811 94 P CB 1.080 32.531 31.700 -0.414 0.000 1.063 95 Q N 0.690 119.774 119.800 -1.194 0.000 2.474 95 Q HA 0.265 4.605 4.340 -0.000 0.000 0.256 95 Q C -0.381 175.181 176.000 -0.729 0.000 1.048 95 Q CA 0.249 55.399 55.803 -1.090 0.000 0.922 95 Q CB -0.605 27.128 28.738 -1.675 0.000 1.288 95 Q HN 0.597 nan 8.270 nan 0.000 0.484 96 T N -1.389 112.796 114.554 -0.616 0.000 2.933 96 T HA 0.666 5.016 4.350 -0.000 0.000 0.305 96 T C -0.832 173.586 174.700 -0.470 0.000 1.092 96 T CA -0.743 61.074 62.100 -0.472 0.000 1.008 96 T CB 0.637 69.344 68.868 -0.267 0.000 1.102 96 T HN 0.357 nan 8.240 nan 0.000 0.469 97 F N 0.968 120.791 119.950 -0.213 0.000 2.440 97 F HA 0.740 5.267 4.527 -0.000 0.000 0.328 97 F C 1.319 177.003 175.800 -0.194 0.000 1.070 97 F CA -0.272 57.605 58.000 -0.206 0.000 1.011 97 F CB 1.347 40.181 39.000 -0.276 0.000 1.226 97 F HN 1.014 nan 8.300 nan 0.000 0.491 98 G N -0.058 108.778 108.800 0.060 0.000 2.588 98 G HA2 0.402 4.362 3.960 -0.000 0.000 0.281 98 G HA3 0.402 4.362 3.960 -0.000 0.000 0.281 98 G C 0.953 175.813 174.900 -0.068 0.000 1.236 98 G CA -0.297 44.803 45.100 -0.002 0.000 0.969 98 G HN 0.887 nan 8.290 nan 0.000 0.504 99 G N -1.485 107.307 108.800 -0.013 0.000 2.484 99 G HA2 0.442 4.402 3.960 -0.000 0.000 0.218 99 G HA3 0.442 4.402 3.960 -0.000 0.000 0.218 99 G C 1.015 175.939 174.900 0.041 0.000 1.130 99 G CA 1.050 46.134 45.100 -0.027 0.000 0.784 99 G HN 2.011 nan 8.290 nan 0.000 0.543 100 G N -2.291 106.634 108.800 0.209 0.000 2.612 100 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 100 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 100 G C -0.683 174.418 174.900 0.336 0.000 1.274 100 G CA -0.332 45.084 45.100 0.526 0.000 0.849 100 G HN 0.720 nan 8.290 nan 0.000 0.595 101 T N 1.230 115.969 114.554 0.309 0.000 3.109 101 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 101 T C -0.270 174.488 174.700 0.097 0.000 1.011 101 T CA -0.713 61.513 62.100 0.210 0.000 1.026 101 T CB 1.578 70.610 68.868 0.274 0.000 1.047 101 T HN 0.627 nan 8.240 nan 0.000 0.448 102 K N 2.521 122.950 120.400 0.049 0.000 2.234 102 K HA 0.498 4.818 4.320 -0.000 0.000 0.277 102 K C -0.793 175.805 176.600 -0.003 0.000 1.038 102 K CA -0.848 55.421 56.287 -0.029 0.000 0.888 102 K CB 1.121 33.614 32.500 -0.013 0.000 1.091 102 K HN 0.254 nan 8.250 nan 0.000 0.467 103 L N 3.404 124.599 121.223 -0.047 0.000 2.307 103 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 103 L C -0.748 176.125 176.870 0.006 0.000 1.051 103 L CA 0.225 55.074 54.840 0.015 0.000 0.804 103 L CB 1.007 43.105 42.059 0.065 0.000 1.197 103 L HN 0.585 nan 8.230 nan 0.000 0.431 104 E N 5.250 125.475 120.200 0.042 0.000 2.272 104 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 104 E C -1.169 175.471 176.600 0.067 0.000 0.877 104 E CA -0.625 55.815 56.400 0.067 0.000 0.755 104 E CB 2.225 31.992 29.700 0.112 0.000 1.192 104 E HN 0.500 nan 8.360 nan 0.000 0.422 105 I N 2.765 123.363 120.570 0.046 0.000 2.396 105 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 105 I C -0.151 175.971 176.117 0.010 0.000 0.999 105 I CA -0.653 60.648 61.300 0.003 0.000 1.310 105 I CB 0.546 38.508 38.000 -0.063 0.000 1.404 105 I HN 0.288 nan 8.210 nan 0.000 0.496 106 L N 6.953 128.178 121.223 0.003 0.000 2.264 106 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 106 L C 0.106 176.887 176.870 -0.147 0.000 1.044 106 L CA -0.484 54.373 54.840 0.029 0.000 0.807 106 L CB 0.761 42.870 42.059 0.082 0.000 1.192 106 L HN 0.766 nan 8.230 nan 0.000 0.425 107 R N 2.765 122.998 120.500 -0.445 0.000 2.905 107 R HA 0.887 5.227 4.340 -0.000 0.000 0.260 107 R C -0.756 175.418 176.300 -0.210 0.000 1.086 107 R CA -0.914 54.938 56.100 -0.414 0.000 0.978 107 R CB 1.196 31.166 30.300 -0.549 0.000 1.215 107 R HN 0.445 nan 8.270 nan 0.000 0.480 108 A N 0.765 123.536 122.820 -0.081 0.000 2.351 108 A HA 0.216 4.536 4.320 -0.000 0.000 0.257 108 A C -0.465 177.219 177.584 0.167 0.000 1.087 108 A CA -0.527 51.549 52.037 0.066 0.000 0.798 108 A CB -0.035 18.987 19.000 0.036 0.000 1.033 108 A HN 0.749 nan 8.150 nan 0.000 0.488 109 D N 0.092 120.629 120.400 0.229 0.000 2.622 109 D HA 0.235 4.875 4.640 -0.000 0.000 0.227 109 D C 0.244 176.663 176.300 0.197 0.000 1.159 109 D CA 1.973 56.129 54.000 0.260 0.000 0.865 109 D CB 0.340 41.238 40.800 0.163 0.000 1.207 109 D HN 0.799 nan 8.370 nan 0.000 0.492 110 A N 1.167 124.110 122.820 0.206 0.000 3.330 110 A HA 0.521 4.841 4.320 -0.000 0.000 0.256 110 A C 0.169 177.792 177.584 0.065 0.000 1.185 110 A CA -0.191 51.925 52.037 0.132 0.000 0.940 110 A CB 0.125 19.224 19.000 0.166 0.000 1.397 110 A HN 0.644 nan 8.150 nan 0.000 0.678 111 A N 2.994 125.754 122.820 -0.099 0.000 2.615 111 A HA 0.390 4.710 4.320 -0.000 0.000 0.240 111 A C -0.886 176.677 177.584 -0.035 0.000 1.003 111 A CA 0.503 52.410 52.037 -0.216 0.000 0.778 111 A CB -0.472 18.447 19.000 -0.135 0.000 0.907 111 A HN 0.598 nan 8.150 nan 0.000 0.507 112 P HA 0.063 nan 4.420 nan 0.000 0.282 112 P C 0.071 177.429 177.300 0.098 0.000 1.294 112 P CA 0.331 63.514 63.100 0.138 0.000 0.852 112 P CB 0.258 31.958 31.700 -0.001 0.000 1.287 113 T N -0.976 113.647 114.554 0.115 0.000 3.706 113 T HA 0.228 4.578 4.350 -0.000 0.000 0.292 113 T C -0.365 174.401 174.700 0.110 0.000 0.693 113 T CA -0.474 61.680 62.100 0.090 0.000 1.126 113 T CB -0.180 68.746 68.868 0.095 0.000 1.043 113 T HN 0.082 nan 8.240 nan 0.000 0.501 114 V N 1.943 121.896 119.914 0.066 0.000 3.185 114 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 114 V C 0.561 176.711 176.094 0.093 0.000 1.090 114 V CA -0.338 62.004 62.300 0.071 0.000 1.107 114 V CB 1.528 33.346 31.823 -0.010 0.000 1.061 114 V HN 0.849 nan 8.190 nan 0.000 0.480 115 S N 1.877 117.653 115.700 0.126 0.000 2.599 115 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 115 S C -0.828 173.784 174.600 0.019 0.000 1.135 115 S CA -0.345 57.900 58.200 0.076 0.000 1.027 115 S CB 1.187 64.598 63.200 0.352 0.000 1.129 115 S HN 0.594 nan 8.310 nan 0.000 0.458 116 I N 3.367 123.815 120.570 -0.204 0.000 2.440 116 I HA 0.670 4.840 4.170 -0.000 0.000 0.294 116 I C -1.559 174.281 176.117 -0.462 0.000 0.995 116 I CA -0.266 60.967 61.300 -0.111 0.000 1.306 116 I CB 0.363 38.377 38.000 0.023 0.000 1.407 116 I HN 0.477 nan 8.210 nan 0.000 0.501 117 F N 7.023 126.821 119.950 -0.253 0.000 2.539 117 F HA 0.522 5.048 4.527 -0.000 0.000 0.318 117 F C -2.351 173.102 175.800 -0.577 0.000 1.135 117 F CA -2.296 55.469 58.000 -0.392 0.000 0.915 117 F CB 1.355 40.148 39.000 -0.346 0.000 1.176 117 F HN 0.290 nan 8.300 nan 0.000 0.440 118 P HA 0.220 nan 4.420 nan 0.000 0.281 118 P C -2.439 174.673 177.300 -0.313 0.000 1.252 118 P CA -1.169 61.437 63.100 -0.824 0.000 0.778 118 P CB 0.122 31.332 31.700 -0.817 0.000 0.895 119 P HA -0.112 nan 4.420 nan 0.000 0.263 119 P C 0.118 177.330 177.300 -0.146 0.000 1.162 119 P CA 0.579 63.518 63.100 -0.268 0.000 0.758 119 P CB 0.043 31.459 31.700 -0.473 0.000 0.773 120 S N 1.542 117.176 115.700 -0.111 0.000 2.560 120 S HA -0.008 4.462 4.470 -0.000 0.000 0.276 120 S C 1.595 176.175 174.600 -0.033 0.000 1.350 120 S CA 0.151 58.315 58.200 -0.060 0.000 1.024 120 S CB 0.004 63.172 63.200 -0.054 0.000 0.864 120 S HN 0.577 nan 8.310 nan 0.000 0.536 121 S N 1.083 116.779 115.700 -0.008 0.000 2.383 121 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 121 S C 1.360 175.963 174.600 0.006 0.000 1.026 121 S CA 0.964 59.172 58.200 0.013 0.000 0.981 121 S CB -0.747 62.465 63.200 0.020 0.000 0.818 121 S HN 0.806 nan 8.310 nan 0.000 0.472 122 E N 1.506 121.703 120.200 -0.005 0.000 2.106 122 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 122 E C 2.236 178.827 176.600 -0.014 0.000 0.984 122 E CA 1.199 57.595 56.400 -0.007 0.000 0.806 122 E CB -0.283 29.410 29.700 -0.010 0.000 0.750 122 E HN 0.759 nan 8.360 nan 0.000 0.458 123 Q N 0.553 120.335 119.800 -0.030 0.000 2.119 123 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 123 Q C 2.068 178.050 176.000 -0.030 0.000 0.972 123 Q CA 0.865 56.643 55.803 -0.042 0.000 0.847 123 Q CB -0.017 28.677 28.738 -0.074 0.000 0.903 123 Q HN 0.323 nan 8.270 nan 0.000 0.433 124 L N 0.486 121.698 121.223 -0.018 0.000 2.187 124 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 124 L C 1.111 177.997 176.870 0.026 0.000 1.100 124 L CA 0.950 55.801 54.840 0.020 0.000 0.765 124 L CB -0.192 41.906 42.059 0.066 0.000 0.904 124 L HN 0.145 nan 8.230 nan 0.000 0.437 125 T N -0.285 114.278 114.554 0.015 0.000 4.099 125 T HA 0.119 4.469 4.350 -0.000 0.000 0.223 125 T C 0.751 175.455 174.700 0.007 0.000 0.968 125 T CA 0.698 62.807 62.100 0.014 0.000 0.966 125 T CB -0.370 68.504 68.868 0.011 0.000 1.328 125 T HN 0.515 nan 8.240 nan 0.000 0.783 126 S N -1.424 114.280 115.700 0.007 0.000 3.457 126 S HA 0.294 4.764 4.470 -0.000 0.000 0.137 126 S C 1.340 175.941 174.600 0.003 0.000 0.820 126 S CA 0.115 58.316 58.200 0.002 0.000 1.323 126 S CB -0.801 62.395 63.200 -0.006 0.000 1.078 126 S HN 0.848 nan 8.310 nan 0.000 0.661 127 G N 0.579 109.386 108.800 0.012 0.000 2.225 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.254 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.254 127 G C 0.745 175.649 174.900 0.007 0.000 0.988 127 G CA 0.086 45.196 45.100 0.017 0.000 0.625 127 G HN 1.662 nan 8.290 nan 0.000 0.527 128 G N -0.395 108.396 108.800 -0.014 0.000 2.448 128 G HA2 0.729 4.689 3.960 -0.000 0.000 0.285 128 G HA3 0.729 4.689 3.960 -0.000 0.000 0.285 128 G C -0.026 174.827 174.900 -0.078 0.000 1.176 128 G CA 0.285 45.358 45.100 -0.044 0.000 0.852 128 G HN 1.710 nan 8.290 nan 0.000 0.530 129 A N 0.985 123.722 122.820 -0.139 0.000 2.839 129 A HA 0.600 4.920 4.320 -0.000 0.000 0.303 129 A C -0.171 177.209 177.584 -0.340 0.000 1.181 129 A CA -0.446 51.414 52.037 -0.296 0.000 0.808 129 A CB 0.673 19.476 19.000 -0.328 0.000 1.391 129 A HN 0.624 nan 8.150 nan 0.000 0.433 130 S N 0.888 116.412 115.700 -0.294 0.000 2.438 130 S HA 0.436 4.906 4.470 -0.000 0.000 0.293 130 S C 0.076 174.501 174.600 -0.291 0.000 1.141 130 S CA -0.353 57.686 58.200 -0.268 0.000 1.080 130 S CB 1.202 64.289 63.200 -0.188 0.000 0.978 130 S HN 0.579 nan 8.310 nan 0.000 0.479 131 V N 5.367 125.094 119.914 -0.312 0.000 2.304 131 V HA 0.218 4.338 4.120 -0.000 0.000 0.262 131 V C 0.116 176.207 176.094 -0.005 0.000 1.061 131 V CA -0.546 61.648 62.300 -0.177 0.000 0.872 131 V CB 0.533 32.253 31.823 -0.171 0.000 1.077 131 V HN 0.654 nan 8.190 nan 0.000 0.480 132 V N 3.768 123.678 119.914 -0.007 0.000 2.649 132 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 132 V C 0.240 176.413 176.094 0.131 0.000 1.055 132 V CA -0.302 61.979 62.300 -0.033 0.000 1.023 132 V CB 1.497 33.092 31.823 -0.380 0.000 0.992 132 V HN 0.951 nan 8.190 nan 0.000 0.480 133 c N 6.519 125.198 118.600 0.132 0.000 2.679 133 c HA 0.607 5.176 4.570 -0.000 0.000 0.354 133 c C -0.452 173.701 174.090 0.105 0.000 1.067 133 c CA -0.838 55.555 56.329 0.108 0.000 1.317 133 c CB -0.551 41.945 42.510 -0.022 0.000 1.843 133 c HN 0.640 nan 8.230 nan 0.000 0.459 134 F N 4.344 124.401 119.950 0.179 0.000 2.390 134 F HA 0.639 5.166 4.527 -0.000 0.000 0.307 134 F C 0.731 176.579 175.800 0.080 0.000 1.227 134 F CA -0.945 57.117 58.000 0.103 0.000 1.179 134 F CB 0.504 39.584 39.000 0.132 0.000 1.280 134 F HN 0.399 nan 8.300 nan 0.000 0.548 135 L N 2.042 123.458 121.223 0.322 0.000 2.422 135 L HA 0.227 4.567 4.340 -0.000 0.000 0.263 135 L C -1.044 176.061 176.870 0.391 0.000 1.372 135 L CA -0.255 54.736 54.840 0.251 0.000 0.857 135 L CB 0.568 42.695 42.059 0.114 0.000 1.024 135 L HN 0.579 nan 8.230 nan 0.000 0.507 136 N N 2.688 121.551 118.700 0.272 0.000 2.499 136 N HA 0.268 5.008 4.740 -0.000 0.000 0.281 136 N C -0.305 175.326 175.510 0.201 0.000 1.098 136 N CA -0.622 52.533 53.050 0.175 0.000 0.979 136 N CB 0.593 39.117 38.487 0.062 0.000 1.121 136 N HN 0.432 nan 8.380 nan 0.000 0.466 137 N N 1.611 120.354 118.700 0.073 0.000 2.608 137 N HA -0.185 4.555 4.740 -0.000 0.000 0.273 137 N C -1.233 174.378 175.510 0.168 0.000 1.133 137 N CA 0.830 53.898 53.050 0.029 0.000 0.726 137 N CB -1.130 37.370 38.487 0.023 0.000 0.890 137 N HN 0.412 nan 8.380 nan 0.000 0.548 138 F N -0.739 119.317 119.950 0.176 0.000 2.631 138 F HA 0.868 5.395 4.527 0.000 0.000 0.350 138 F C -0.346 175.707 175.800 0.421 0.000 1.080 138 F CA -1.295 56.841 58.000 0.227 0.000 1.026 138 F CB 1.148 40.312 39.000 0.275 0.000 1.347 138 F HN 0.085 nan 8.300 nan 0.000 0.501 139 Y N 0.878 121.584 120.300 0.677 0.000 2.288 139 Y HA 0.304 4.854 4.550 0.000 0.000 0.319 139 Y C -3.044 173.207 175.900 0.586 0.000 1.349 139 Y CA -1.839 56.604 58.100 0.572 0.000 1.287 139 Y CB 1.282 39.895 38.460 0.254 0.000 1.296 139 Y HN 0.516 nan 8.280 nan 0.000 0.431 140 P HA 0.052 nan 4.420 nan 0.000 0.280 140 P C -0.262 177.039 177.300 0.002 0.000 1.278 140 P CA 0.152 62.851 63.100 -0.669 0.000 0.787 140 P CB 0.870 32.264 31.700 -0.510 0.000 1.163 141 K N -0.893 119.384 120.400 -0.205 0.000 2.366 141 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 141 K C -0.039 176.597 176.600 0.058 0.000 1.044 141 K CA 0.602 56.784 56.287 -0.175 0.000 0.973 141 K CB -0.479 31.432 32.500 -0.981 0.000 0.767 141 K HN 0.259 nan 8.250 nan 0.000 0.475 142 D N 2.230 122.536 120.400 -0.157 0.000 2.356 142 D HA 0.103 4.743 4.640 -0.000 0.000 0.272 142 D C -0.438 175.703 176.300 -0.264 0.000 1.337 142 D CA 0.663 54.558 54.000 -0.175 0.000 0.970 142 D CB 0.488 41.157 40.800 -0.217 0.000 1.092 142 D HN 0.257 nan 8.370 nan 0.000 0.516 143 I N 1.974 122.495 120.570 -0.081 0.000 2.692 143 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 143 I C -1.324 174.777 176.117 -0.026 0.000 1.200 143 I CA -0.737 60.448 61.300 -0.191 0.000 1.036 143 I CB 2.077 39.772 38.000 -0.509 0.000 1.258 143 I HN 0.010 nan 8.210 nan 0.000 0.421 144 N N 6.002 124.666 118.700 -0.059 0.000 2.443 144 N HA 0.335 5.075 4.740 -0.000 0.000 0.269 144 N C -1.145 174.335 175.510 -0.050 0.000 0.985 144 N CA -0.180 52.865 53.050 -0.008 0.000 0.921 144 N CB 2.685 41.171 38.487 -0.002 0.000 1.195 144 N HN 0.313 nan 8.380 nan 0.000 0.492 145 V N 2.772 122.661 119.914 -0.041 0.000 2.617 145 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 145 V C -0.373 175.698 176.094 -0.038 0.000 1.048 145 V CA -0.302 61.941 62.300 -0.096 0.000 0.964 145 V CB 1.345 33.102 31.823 -0.110 0.000 1.004 145 V HN 0.642 nan 8.190 nan 0.000 0.466 146 K N 5.693 126.025 120.400 -0.113 0.000 2.588 146 K HA 0.293 4.612 4.320 -0.000 0.000 0.250 146 K C -1.991 174.561 176.600 -0.081 0.000 0.972 146 K CA -0.604 55.676 56.287 -0.012 0.000 0.821 146 K CB 1.178 33.674 32.500 -0.006 0.000 1.249 146 K HN 0.656 nan 8.250 nan 0.000 0.442 147 W N 2.856 124.165 121.300 0.015 0.000 2.375 147 W HA 0.440 5.100 4.660 -0.000 0.000 0.336 147 W C -0.079 176.447 176.519 0.012 0.000 1.160 147 W CA -0.430 56.931 57.345 0.028 0.000 1.266 147 W CB 1.172 30.659 29.460 0.044 0.000 1.195 147 W HN 0.323 nan 8.180 nan 0.000 0.599 148 K N 3.152 123.706 120.400 0.257 0.000 2.690 148 K HA 0.341 4.661 4.320 -0.000 0.000 0.243 148 K C -0.968 175.666 176.600 0.057 0.000 0.982 148 K CA -0.521 55.832 56.287 0.109 0.000 0.955 148 K CB 1.152 33.671 32.500 0.032 0.000 1.185 148 K HN 0.341 nan 8.250 nan 0.000 0.467 149 I N 2.995 123.556 120.570 -0.014 0.000 2.441 149 I HA -0.028 4.142 4.170 -0.000 0.000 0.287 149 I C 0.254 176.209 176.117 -0.271 0.000 1.049 149 I CA 0.166 61.323 61.300 -0.238 0.000 1.381 149 I CB 0.686 38.474 38.000 -0.352 0.000 1.409 149 I HN 0.681 nan 8.210 nan 0.000 0.523 150 D N 5.750 125.945 120.400 -0.341 0.000 2.713 150 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 150 D C 0.920 177.149 176.300 -0.118 0.000 1.173 150 D CA 1.426 55.304 54.000 -0.204 0.000 0.628 150 D CB -0.897 39.837 40.800 -0.109 0.000 1.033 150 D HN 1.122 nan 8.370 nan 0.000 0.419 151 G N -0.747 107.991 108.800 -0.104 0.000 2.256 151 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.272 151 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.272 151 G C 0.043 174.917 174.900 -0.043 0.000 1.076 151 G CA 0.679 45.743 45.100 -0.060 0.000 0.882 151 G HN 0.821 nan 8.290 nan 0.000 0.497 152 S N -1.456 114.219 115.700 -0.042 0.000 2.550 152 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 152 S C 0.094 174.694 174.600 -0.000 0.000 1.145 152 S CA 0.118 58.304 58.200 -0.024 0.000 0.852 152 S CB 1.683 64.862 63.200 -0.034 0.000 1.119 152 S HN 0.762 nan 8.310 nan 0.000 0.465 153 E N 1.339 121.547 120.200 0.013 0.000 2.521 153 E HA 0.412 4.762 4.350 -0.000 0.000 0.265 153 E C -0.313 176.315 176.600 0.046 0.000 1.291 153 E CA 0.730 57.153 56.400 0.038 0.000 1.092 153 E CB 0.337 30.055 29.700 0.030 0.000 0.992 153 E HN 0.531 nan 8.360 nan 0.000 0.492 154 R N -0.095 120.449 120.500 0.073 0.000 5.297 154 R HA 0.087 4.427 4.340 -0.000 0.000 0.244 154 R C -1.537 174.812 176.300 0.082 0.000 0.965 154 R CA 0.155 56.293 56.100 0.062 0.000 1.454 154 R CB -0.517 29.822 30.300 0.063 0.000 1.201 154 R HN 0.630 nan 8.270 nan 0.000 0.681 155 Q N 1.406 121.231 119.800 0.041 0.000 2.081 155 Q HA 0.347 4.687 4.340 -0.000 0.000 0.220 155 Q C -0.726 175.276 176.000 0.003 0.000 0.775 155 Q CA -0.322 55.507 55.803 0.043 0.000 0.983 155 Q CB 0.940 29.710 28.738 0.054 0.000 1.188 155 Q HN 0.538 nan 8.270 nan 0.000 0.458 156 N N 0.354 119.044 118.700 -0.016 0.000 2.422 156 N HA 0.432 5.172 4.740 -0.000 0.000 0.264 156 N C 0.626 176.097 175.510 -0.065 0.000 1.063 156 N CA 0.762 53.795 53.050 -0.027 0.000 0.959 156 N CB 1.367 39.845 38.487 -0.014 0.000 1.087 156 N HN 0.248 nan 8.380 nan 0.000 0.483 157 G N 0.201 108.962 108.800 -0.065 0.000 2.217 157 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 157 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 157 G C -0.016 174.799 174.900 -0.141 0.000 0.990 157 G CA -0.143 44.900 45.100 -0.096 0.000 0.627 157 G HN 0.493 nan 8.290 nan 0.000 0.522 158 V N 2.064 121.890 119.914 -0.145 0.000 2.521 158 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 158 V C 0.657 176.722 176.094 -0.048 0.000 1.034 158 V CA 0.319 62.521 62.300 -0.164 0.000 1.045 158 V CB 1.324 33.084 31.823 -0.105 0.000 0.974 158 V HN 0.333 nan 8.190 nan 0.000 0.480 159 L N 5.952 127.153 121.223 -0.036 0.000 2.406 159 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 159 L C -0.567 176.326 176.870 0.039 0.000 0.980 159 L CA -0.597 54.253 54.840 0.017 0.000 0.831 159 L CB 2.008 44.067 42.059 0.000 0.000 1.253 159 L HN 0.577 nan 8.230 nan 0.000 0.406 160 N N 1.459 120.191 118.700 0.053 0.000 2.443 160 N HA 0.562 5.302 4.740 -0.000 0.000 0.293 160 N C -0.835 174.689 175.510 0.022 0.000 1.159 160 N CA -0.507 52.509 53.050 -0.058 0.000 0.904 160 N CB 2.267 40.607 38.487 -0.246 0.000 1.214 160 N HN 0.415 nan 8.380 nan 0.000 0.513 161 S N 0.280 115.928 115.700 -0.087 0.000 2.652 161 S HA 0.339 4.809 4.470 -0.000 0.000 0.273 161 S C -1.538 173.141 174.600 0.131 0.000 1.172 161 S CA -0.784 57.510 58.200 0.157 0.000 1.009 161 S CB 0.318 63.586 63.200 0.113 0.000 1.094 161 S HN 0.427 nan 8.310 nan 0.000 0.471 162 W N 3.124 124.476 121.300 0.085 0.000 2.283 162 W HA 0.386 5.046 4.660 -0.000 0.000 0.341 162 W C 0.977 177.535 176.519 0.064 0.000 1.206 162 W CA -0.689 56.714 57.345 0.096 0.000 1.294 162 W CB 1.532 31.038 29.460 0.076 0.000 1.154 162 W HN 0.730 nan 8.180 nan 0.000 0.613 163 T N -1.566 113.160 114.554 0.287 0.000 2.910 163 T HA 0.208 4.558 4.350 -0.000 0.000 0.279 163 T C -0.654 174.175 174.700 0.215 0.000 0.989 163 T CA -0.686 61.513 62.100 0.165 0.000 0.968 163 T CB 1.905 70.812 68.868 0.066 0.000 1.135 163 T HN 0.157 nan 8.240 nan 0.000 0.562 164 D N -0.066 120.415 120.400 0.136 0.000 2.193 164 D HA 0.192 4.831 4.640 -0.000 0.000 0.249 164 D C 0.027 176.388 176.300 0.102 0.000 1.034 164 D CA -0.469 53.623 54.000 0.155 0.000 0.902 164 D CB 1.418 42.258 40.800 0.067 0.000 1.182 164 D HN 0.663 nan 8.370 nan 0.000 0.436 165 Q N 1.413 121.295 119.800 0.137 0.000 2.437 165 Q HA -0.172 4.168 4.340 -0.000 0.000 0.363 165 Q C -0.747 175.135 176.000 -0.196 0.000 1.206 165 Q CA 0.799 56.442 55.803 -0.267 0.000 1.070 165 Q CB 0.370 28.996 28.738 -0.187 0.000 1.208 165 Q HN 0.468 nan 8.270 nan 0.000 0.423 166 D N 0.056 120.299 120.400 -0.262 0.000 2.256 166 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 166 D C 0.772 176.990 176.300 -0.138 0.000 1.093 166 D CA 0.300 54.199 54.000 -0.169 0.000 0.882 166 D CB 0.990 41.690 40.800 -0.168 0.000 1.185 166 D HN 0.546 nan 8.370 nan 0.000 0.437 167 S N 3.112 118.751 115.700 -0.100 0.000 2.399 167 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 167 S C 1.301 175.862 174.600 -0.065 0.000 1.022 167 S CA 0.852 59.006 58.200 -0.077 0.000 0.983 167 S CB -0.094 63.066 63.200 -0.065 0.000 0.803 167 S HN 0.510 nan 8.310 nan 0.000 0.480 168 K N 1.383 121.741 120.400 -0.071 0.000 2.161 168 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 168 K C 1.493 178.048 176.600 -0.075 0.000 1.035 168 K CA 1.122 57.374 56.287 -0.059 0.000 0.970 168 K CB -0.196 32.274 32.500 -0.049 0.000 0.866 168 K HN 0.547 nan 8.250 nan 0.000 0.461 169 D N -0.509 119.833 120.400 -0.096 0.000 2.349 169 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 169 D C -0.326 175.875 176.300 -0.165 0.000 1.063 169 D CA -0.102 53.832 54.000 -0.111 0.000 0.847 169 D CB 0.484 41.229 40.800 -0.091 0.000 0.933 169 D HN -0.105 nan 8.370 nan 0.000 0.513 170 S N -0.564 115.018 115.700 -0.198 0.000 3.682 170 S HA -0.171 4.299 4.470 -0.000 0.000 0.354 170 S C 0.274 174.648 174.600 -0.376 0.000 1.034 170 S CA 0.941 58.971 58.200 -0.284 0.000 1.084 170 S CB -2.531 60.501 63.200 -0.280 0.000 0.903 170 S HN 0.855 nan 8.310 nan 0.000 0.470 171 T N -1.750 112.583 114.554 -0.369 0.000 2.926 171 T HA 0.794 5.144 4.350 -0.000 0.000 0.289 171 T C -0.509 173.834 174.700 -0.594 0.000 1.054 171 T CA -0.798 61.089 62.100 -0.356 0.000 1.015 171 T CB 1.389 70.166 68.868 -0.151 0.000 1.167 171 T HN 0.158 nan 8.240 nan 0.000 0.526 172 Y N -0.262 119.860 120.300 -0.296 0.000 2.567 172 Y HA 0.681 5.231 4.550 0.000 0.000 0.333 172 Y C 0.408 175.759 175.900 -0.915 0.000 1.106 172 Y CA -0.837 56.941 58.100 -0.537 0.000 1.157 172 Y CB 2.505 40.632 38.460 -0.556 0.000 1.277 172 Y HN 0.771 nan 8.280 nan 0.000 0.490 173 S N 3.091 118.572 115.700 -0.365 0.000 2.649 173 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 173 S C -1.324 173.312 174.600 0.060 0.000 1.176 173 S CA -0.815 57.291 58.200 -0.156 0.000 0.988 173 S CB 1.426 64.570 63.200 -0.093 0.000 1.071 173 S HN 0.598 nan 8.310 nan 0.000 0.478 174 M N 3.345 123.087 119.600 0.236 0.000 2.530 174 M HA 0.660 5.140 4.480 -0.000 0.000 0.307 174 M C -0.915 175.375 176.300 -0.017 0.000 1.161 174 M CA -0.394 54.874 55.300 -0.054 0.000 0.903 174 M CB 2.063 34.316 32.600 -0.577 0.000 1.711 174 M HN 0.728 nan 8.290 nan 0.000 0.451 175 S N 2.405 118.077 115.700 -0.047 0.000 2.568 175 S HA 0.724 5.194 4.470 -0.000 0.000 0.302 175 S C -0.920 173.689 174.600 0.014 0.000 1.082 175 S CA -0.569 57.704 58.200 0.121 0.000 1.009 175 S CB 1.846 65.197 63.200 0.252 0.000 1.069 175 S HN 0.736 nan 8.310 nan 0.000 0.500 176 S N 1.343 117.116 115.700 0.122 0.000 2.647 176 S HA 0.664 5.134 4.470 -0.000 0.000 0.300 176 S C -1.253 173.543 174.600 0.327 0.000 1.129 176 S CA -0.468 57.857 58.200 0.209 0.000 1.029 176 S CB 1.016 64.397 63.200 0.301 0.000 1.007 176 S HN 0.833 nan 8.310 nan 0.000 0.484 177 T N 5.419 120.054 114.554 0.136 0.000 2.864 177 T HA 0.360 4.710 4.350 -0.000 0.000 0.299 177 T C -0.876 173.663 174.700 -0.268 0.000 1.011 177 T CA -0.451 61.634 62.100 -0.026 0.000 0.975 177 T CB 0.917 69.756 68.868 -0.048 0.000 0.962 177 T HN 0.531 nan 8.240 nan 0.000 0.448 178 L N 4.156 124.990 121.223 -0.647 0.000 2.290 178 L HA 0.576 4.915 4.340 -0.000 0.000 0.284 178 L C -0.133 176.467 176.870 -0.451 0.000 1.078 178 L CA 0.424 54.807 54.840 -0.761 0.000 0.815 178 L CB 0.506 41.725 42.059 -1.399 0.000 1.162 178 L HN 0.564 nan 8.230 nan 0.000 0.435 179 T N 6.528 120.904 114.554 -0.296 0.000 2.855 179 T HA 0.752 5.102 4.350 -0.000 0.000 0.281 179 T C -0.338 174.272 174.700 -0.150 0.000 1.007 179 T CA -0.417 61.559 62.100 -0.207 0.000 1.009 179 T CB 1.167 69.949 68.868 -0.143 0.000 0.983 179 T HN 0.523 nan 8.240 nan 0.000 0.455 180 L N 1.337 122.487 121.223 -0.121 0.000 2.491 180 L HA 0.595 4.935 4.340 -0.000 0.000 0.254 180 L C 0.212 177.079 176.870 -0.006 0.000 1.048 180 L CA -1.411 53.408 54.840 -0.035 0.000 0.855 180 L CB 2.295 44.374 42.059 0.033 0.000 1.466 180 L HN 0.649 nan 8.230 nan 0.000 0.409 181 T N -2.914 111.668 114.554 0.045 0.000 2.897 181 T HA 0.161 4.511 4.350 -0.000 0.000 0.294 181 T C 0.792 175.556 174.700 0.108 0.000 1.004 181 T CA -0.671 61.460 62.100 0.052 0.000 1.106 181 T CB 1.841 70.739 68.868 0.050 0.000 0.949 181 T HN 0.701 nan 8.240 nan 0.000 0.520 182 K N 1.297 121.754 120.400 0.096 0.000 2.077 182 K HA -0.276 4.044 4.320 -0.000 0.000 0.213 182 K C 1.256 177.968 176.600 0.188 0.000 1.051 182 K CA 2.313 58.697 56.287 0.161 0.000 0.929 182 K CB -0.215 32.348 32.500 0.105 0.000 0.715 182 K HN 0.669 nan 8.250 nan 0.000 0.451 183 D N 0.166 120.633 120.400 0.113 0.000 2.077 183 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 183 D C 1.851 178.213 176.300 0.104 0.000 0.986 183 D CA 1.392 55.440 54.000 0.080 0.000 0.829 183 D CB -0.504 40.324 40.800 0.047 0.000 0.983 183 D HN 0.341 nan 8.370 nan 0.000 0.453 184 E N 0.166 120.442 120.200 0.128 0.000 2.169 184 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 184 E C 2.087 178.877 176.600 0.317 0.000 1.016 184 E CA 1.209 57.717 56.400 0.179 0.000 0.817 184 E CB -0.540 29.255 29.700 0.159 0.000 0.736 184 E HN 0.434 nan 8.360 nan 0.000 0.462 185 Y N 1.076 121.483 120.300 0.177 0.000 2.114 185 Y HA -0.030 4.520 4.550 -0.000 0.000 0.284 185 Y C 1.994 178.063 175.900 0.282 0.000 1.119 185 Y CA 2.231 60.486 58.100 0.258 0.000 1.108 185 Y CB -0.731 37.787 38.460 0.098 0.000 0.995 185 Y HN 0.088 nan 8.280 nan 0.000 0.491 186 E N 0.329 120.457 120.200 -0.119 0.000 2.233 186 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 186 E C 1.443 177.938 176.600 -0.176 0.000 1.004 186 E CA 1.351 57.605 56.400 -0.243 0.000 0.819 186 E CB -0.297 29.361 29.700 -0.071 0.000 0.738 186 E HN 0.547 nan 8.360 nan 0.000 0.478 187 R N 0.526 120.945 120.500 -0.136 0.000 3.298 187 R HA 0.075 4.415 4.340 -0.000 0.000 0.249 187 R C -0.240 175.693 176.300 -0.611 0.000 1.563 187 R CA 0.230 56.152 56.100 -0.296 0.000 1.378 187 R CB -0.070 30.054 30.300 -0.293 0.000 1.250 187 R HN 0.092 nan 8.270 nan 0.000 0.580 188 H N -1.049 117.943 119.070 -0.130 0.000 2.948 188 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 188 H C -0.716 174.450 175.328 -0.271 0.000 1.360 188 H CA -0.838 55.083 56.048 -0.213 0.000 1.125 188 H CB 1.723 31.316 29.762 -0.281 0.000 1.844 188 H HN 0.119 nan 8.280 nan 0.000 0.529 189 N N -0.768 117.802 118.700 -0.218 0.000 3.013 189 N HA -0.042 4.698 4.740 -0.000 0.000 0.250 189 N C -0.100 175.190 175.510 -0.366 0.000 0.997 189 N CA 0.130 53.047 53.050 -0.221 0.000 1.052 189 N CB 0.778 39.183 38.487 -0.137 0.000 1.663 189 N HN 0.276 nan 8.380 nan 0.000 0.641 190 S N 0.154 115.627 115.700 -0.378 0.000 2.481 190 S HA 0.185 4.655 4.470 -0.000 0.000 0.276 190 S C -1.379 172.904 174.600 -0.528 0.000 1.247 190 S CA -0.185 57.801 58.200 -0.357 0.000 1.053 190 S CB -0.227 62.846 63.200 -0.211 0.000 0.925 190 S HN 0.278 nan 8.310 nan 0.000 0.491 191 Y N 3.497 123.621 120.300 -0.293 0.000 2.526 191 Y HA 0.283 4.833 4.550 -0.000 0.000 0.328 191 Y C 0.865 176.759 175.900 -0.010 0.000 0.995 191 Y CA -0.788 57.235 58.100 -0.127 0.000 1.304 191 Y CB 1.396 39.727 38.460 -0.216 0.000 1.096 191 Y HN 0.741 nan 8.280 nan 0.000 0.499 192 T N -0.872 113.769 114.554 0.145 0.000 2.943 192 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 192 T C -0.629 174.021 174.700 -0.083 0.000 1.015 192 T CA -0.702 61.423 62.100 0.042 0.000 1.042 192 T CB 1.691 70.549 68.868 -0.017 0.000 1.055 192 T HN 0.623 nan 8.240 nan 0.000 0.500 193 c N 2.983 121.427 118.600 -0.261 0.000 2.407 193 c HA 0.535 5.105 4.570 -0.000 0.000 0.328 193 c C -0.402 173.476 174.090 -0.353 0.000 1.137 193 c CA -0.445 55.523 56.329 -0.601 0.000 1.390 193 c CB -0.540 41.537 42.510 -0.723 0.000 1.989 193 c HN 1.013 nan 8.230 nan 0.000 0.432 194 E N 3.463 123.475 120.200 -0.313 0.000 2.156 194 E HA 0.604 4.954 4.350 -0.000 0.000 0.279 194 E C -0.442 176.051 176.600 -0.179 0.000 0.965 194 E CA -0.171 56.118 56.400 -0.186 0.000 0.789 194 E CB 1.853 31.484 29.700 -0.116 0.000 1.098 194 E HN 0.816 nan 8.360 nan 0.000 0.397 195 A N 2.928 125.663 122.820 -0.141 0.000 2.303 195 A HA 0.521 4.841 4.320 -0.000 0.000 0.320 195 A C -0.439 177.095 177.584 -0.083 0.000 1.192 195 A CA -0.555 51.404 52.037 -0.130 0.000 0.821 195 A CB 1.251 20.167 19.000 -0.141 0.000 1.188 195 A HN 0.473 nan 8.150 nan 0.000 0.492 196 T N 3.215 117.727 114.554 -0.069 0.000 2.791 196 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 196 T C -0.860 173.836 174.700 -0.007 0.000 0.999 196 T CA -0.141 61.942 62.100 -0.029 0.000 0.952 196 T CB 0.375 69.227 68.868 -0.027 0.000 0.938 196 T HN 0.726 nan 8.240 nan 0.000 0.444 197 H N 1.970 120.985 119.070 -0.092 0.000 2.895 197 H HA 0.393 4.949 4.556 -0.000 0.000 0.373 197 H C 0.856 176.162 175.328 -0.036 0.000 1.174 197 H CA -0.998 54.997 56.048 -0.088 0.000 1.144 197 H CB 1.967 31.646 29.762 -0.138 0.000 1.793 197 H HN 0.550 nan 8.280 nan 0.000 0.551 198 K N 1.102 121.754 120.400 0.420 0.000 2.107 198 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 198 K C 1.196 177.943 176.600 0.245 0.000 1.049 198 K CA 2.570 59.031 56.287 0.289 0.000 0.927 198 K CB -0.316 32.313 32.500 0.215 0.000 0.714 198 K HN 0.728 nan 8.250 nan 0.000 0.452 199 T N -1.791 112.911 114.554 0.247 0.000 2.969 199 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 199 T C 0.934 175.644 174.700 0.016 0.000 1.127 199 T CA 0.923 63.034 62.100 0.018 0.000 1.102 199 T CB -0.128 68.627 68.868 -0.188 0.000 0.855 199 T HN 0.174 nan 8.240 nan 0.000 0.536 200 S N -1.934 113.790 115.700 0.041 0.000 2.556 200 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 200 S C 0.605 175.221 174.600 0.027 0.000 1.135 200 S CA -0.425 57.788 58.200 0.021 0.000 0.858 200 S CB 1.795 64.996 63.200 0.001 0.000 1.114 200 S HN 0.083 nan 8.310 nan 0.000 0.468 201 T N 1.743 116.307 114.554 0.016 0.000 2.976 201 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 201 T C 0.623 175.326 174.700 0.005 0.000 1.051 201 T CA 1.137 63.245 62.100 0.013 0.000 1.141 201 T CB -0.258 68.616 68.868 0.010 0.000 0.881 201 T HN 0.785 nan 8.240 nan 0.000 0.461 202 S N 3.348 119.049 115.700 0.001 0.000 2.422 202 S HA 0.500 4.970 4.470 -0.000 0.000 0.298 202 S C -2.604 171.990 174.600 -0.011 0.000 1.118 202 S CA -1.507 56.690 58.200 -0.006 0.000 1.083 202 S CB 1.091 64.287 63.200 -0.007 0.000 0.971 202 S HN 0.200 nan 8.310 nan 0.000 0.478 203 P HA 0.069 nan 4.420 nan 0.000 0.270 203 P C -0.630 176.649 177.300 -0.034 0.000 1.216 203 P CA -0.147 62.937 63.100 -0.027 0.000 0.788 203 P CB 0.452 32.131 31.700 -0.035 0.000 0.883 204 I N 1.092 121.634 120.570 -0.047 0.000 2.307 204 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 204 I C 0.649 176.725 176.117 -0.068 0.000 1.021 204 I CA -0.959 60.312 61.300 -0.049 0.000 1.224 204 I CB 1.391 39.362 38.000 -0.048 0.000 1.376 204 I HN 0.121 nan 8.210 nan 0.000 0.470 205 V N 4.050 123.929 119.914 -0.059 0.000 2.713 205 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 205 V C -0.252 175.807 176.094 -0.059 0.000 1.052 205 V CA -0.543 61.715 62.300 -0.070 0.000 0.967 205 V CB 1.755 33.546 31.823 -0.054 0.000 1.019 205 V HN 0.679 nan 8.190 nan 0.000 0.459 206 K N 3.046 123.406 120.400 -0.067 0.000 2.767 206 K HA 0.353 4.673 4.320 -0.000 0.000 0.286 206 K C -0.830 175.771 176.600 0.002 0.000 1.177 206 K CA -0.022 56.242 56.287 -0.038 0.000 1.078 206 K CB 1.804 34.272 32.500 -0.054 0.000 1.358 206 K HN 1.111 nan 8.250 nan 0.000 0.531 207 S N 1.285 117.011 115.700 0.043 0.000 2.739 207 S HA 0.873 5.343 4.470 -0.000 0.000 0.306 207 S C -0.385 174.340 174.600 0.210 0.000 1.115 207 S CA -0.775 57.495 58.200 0.115 0.000 0.985 207 S CB 1.361 64.576 63.200 0.025 0.000 1.133 207 S HN 0.416 nan 8.310 nan 0.000 0.541 208 F N -1.169 118.836 119.950 0.091 0.000 2.619 208 F HA 0.685 5.212 4.527 0.000 0.000 0.308 208 F C -1.528 174.362 175.800 0.149 0.000 1.097 208 F CA -1.021 57.032 58.000 0.088 0.000 0.953 208 F CB 1.295 40.338 39.000 0.072 0.000 1.287 208 F HN 0.477 nan 8.300 nan 0.000 0.446 209 N N 3.063 121.758 118.700 -0.008 0.000 2.372 209 N HA 0.335 5.075 4.740 -0.000 0.000 0.285 209 N C 0.323 175.883 175.510 0.084 0.000 1.008 209 N CA -0.718 52.281 53.050 -0.084 0.000 0.880 209 N CB 2.404 40.863 38.487 -0.046 0.000 1.239 209 N HN 0.756 nan 8.380 nan 0.000 0.484 210 R N 0.849 121.394 120.500 0.074 0.000 2.139 210 R HA -0.082 4.258 4.340 -0.000 0.000 0.243 210 R C 1.101 177.456 176.300 0.091 0.000 1.145 210 R CA 1.285 57.481 56.100 0.161 0.000 0.976 210 R CB -0.059 30.282 30.300 0.069 0.000 0.866 210 R HN 0.604 nan 8.270 nan 0.000 0.449 211 A N 0.000 122.841 122.820 0.036 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.050 52.037 0.021 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