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 3l2y_1_L DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.648 115.205 114.554 0.006 0.000 2.867 2 T HA 0.390 4.740 4.350 0.000 0.000 0.282 2 T C -0.593 174.072 174.700 -0.058 0.000 1.000 2 T CA -0.659 61.442 62.100 0.002 0.000 1.042 2 T CB 1.092 70.019 68.868 0.099 0.000 0.973 2 T HN 0.333 nan 8.240 nan 0.000 0.465 3 D N 2.983 123.340 120.400 -0.072 0.000 2.393 3 D HA 0.130 4.770 4.640 0.000 0.000 0.232 3 D C 0.646 176.837 176.300 -0.181 0.000 1.192 3 D CA -0.474 53.462 54.000 -0.106 0.000 0.882 3 D CB 0.567 41.334 40.800 -0.056 0.000 1.038 3 D HN 0.235 nan 8.370 nan 0.000 0.499 4 M N 1.454 120.818 119.600 -0.393 0.000 2.563 4 M HA 0.045 4.525 4.480 0.000 0.000 0.231 4 M C 0.532 176.729 176.300 -0.173 0.000 1.136 4 M CA 0.003 54.950 55.300 -0.589 0.000 1.026 4 M CB -1.028 30.592 32.600 -1.634 0.000 1.597 4 M HN 0.137 nan 8.290 nan 0.000 0.495 5 S N 1.764 117.464 115.700 -0.000 0.000 2.702 5 S HA -0.027 4.443 4.470 0.000 0.000 0.314 5 S C 1.233 175.918 174.600 0.141 0.000 1.244 5 S CA 0.488 58.791 58.200 0.171 0.000 1.058 5 S CB 0.089 63.340 63.200 0.084 0.000 0.783 5 S HN 0.511 nan 8.310 nan 0.000 0.503 6 R N 1.051 121.670 120.500 0.200 0.000 3.963 6 R HA -0.150 4.190 4.340 0.000 0.000 0.394 6 R C -1.026 175.291 176.300 0.029 0.000 1.131 6 R CA 1.561 57.709 56.100 0.079 0.000 1.059 6 R CB -2.050 28.266 30.300 0.026 0.000 1.614 6 R HN 0.707 nan 8.270 nan 0.000 0.546 7 K N -0.826 119.650 120.400 0.126 0.000 2.395 7 K HA 0.871 5.191 4.320 0.000 0.000 0.247 7 K C -0.956 175.730 176.600 0.143 0.000 0.973 7 K CA -0.474 55.834 56.287 0.036 0.000 0.828 7 K CB 2.203 34.674 32.500 -0.049 0.000 1.272 7 K HN 0.166 nan 8.250 nan 0.000 0.439 8 A N 1.175 123.989 122.820 -0.010 0.000 2.515 8 A HA 0.728 5.048 4.320 0.000 0.000 0.296 8 A C -1.589 175.971 177.584 -0.040 0.000 1.094 8 A CA -0.696 51.381 52.037 0.066 0.000 0.718 8 A CB 0.597 19.608 19.000 0.018 0.000 1.307 8 A HN 0.483 nan 8.150 nan 0.000 0.408 9 F N 0.683 120.795 119.950 0.269 0.000 2.410 9 F HA 0.500 5.027 4.527 0.000 0.000 0.348 9 F C 0.324 176.129 175.800 0.008 0.000 1.106 9 F CA -0.429 57.604 58.000 0.055 0.000 1.163 9 F CB 1.643 40.673 39.000 0.050 0.000 1.129 9 F HN 0.204 nan 8.300 nan 0.000 0.516 10 V N 4.712 124.654 119.914 0.046 0.000 2.448 10 V HA 0.346 4.466 4.120 0.000 0.000 0.295 10 V C -0.707 175.297 176.094 -0.150 0.000 1.025 10 V CA -0.863 61.477 62.300 0.068 0.000 0.859 10 V CB 1.237 33.143 31.823 0.139 0.000 0.988 10 V HN 0.465 nan 8.190 nan 0.000 0.431 11 F N 5.836 125.898 119.950 0.187 0.000 2.310 11 F HA 0.408 4.935 4.527 0.000 0.000 0.365 11 F C -1.705 174.162 175.800 0.111 0.000 1.080 11 F CA -2.039 56.039 58.000 0.131 0.000 1.187 11 F CB 1.349 40.395 39.000 0.078 0.000 1.465 11 F HN 0.378 nan 8.300 nan 0.000 0.496 12 P HA -0.099 nan 4.420 nan 0.000 0.219 12 P C -0.502 176.870 177.300 0.120 0.000 1.150 12 P CA 1.254 64.449 63.100 0.159 0.000 0.814 12 P CB 0.203 31.996 31.700 0.156 0.000 0.787 13 K N -1.277 119.207 120.400 0.140 0.000 2.512 13 K HA 0.405 4.725 4.320 0.000 0.000 0.263 13 K C -0.746 175.912 176.600 0.097 0.000 0.966 13 K CA -1.090 55.254 56.287 0.096 0.000 0.851 13 K CB 1.537 34.084 32.500 0.078 0.000 1.395 13 K HN -0.277 nan 8.250 nan 0.000 0.440 14 E N 1.415 121.654 120.200 0.065 0.000 2.465 14 E HA 0.040 4.390 4.350 0.000 0.000 0.260 14 E C -0.818 175.824 176.600 0.069 0.000 0.980 14 E CA 0.332 56.766 56.400 0.057 0.000 0.927 14 E CB 0.481 30.207 29.700 0.044 0.000 0.934 14 E HN 0.672 nan 8.360 nan 0.000 0.459 15 S N 2.657 118.399 115.700 0.071 0.000 2.672 15 S HA 0.251 4.721 4.470 0.000 0.000 0.271 15 S C -0.385 174.265 174.600 0.083 0.000 1.171 15 S CA -0.677 57.572 58.200 0.082 0.000 0.817 15 S CB 1.524 64.784 63.200 0.099 0.000 1.150 15 S HN 0.518 nan 8.310 nan 0.000 0.478 16 D N -1.081 119.385 120.400 0.110 0.000 2.500 16 D HA 0.328 4.968 4.640 0.000 0.000 0.218 16 D C 0.819 177.259 176.300 0.232 0.000 1.140 16 D CA 0.585 54.675 54.000 0.151 0.000 0.830 16 D CB 0.766 41.644 40.800 0.131 0.000 1.055 16 D HN 0.584 nan 8.370 nan 0.000 0.512 17 T N -1.644 113.028 114.554 0.197 0.000 3.009 17 T HA 0.218 4.569 4.350 0.000 0.000 0.267 17 T C 0.309 175.155 174.700 0.242 0.000 0.942 17 T CA -0.219 62.034 62.100 0.255 0.000 0.883 17 T CB 0.768 69.733 68.868 0.162 0.000 1.192 17 T HN -0.165 nan 8.240 nan 0.000 0.524 18 S N 2.653 118.456 115.700 0.172 0.000 2.457 18 S HA 0.705 5.175 4.470 0.000 0.000 0.289 18 S C -0.928 173.819 174.600 0.244 0.000 1.163 18 S CA -0.760 57.529 58.200 0.148 0.000 1.078 18 S CB 0.325 63.634 63.200 0.181 0.000 0.987 18 S HN 0.572 nan 8.310 nan 0.000 0.482 19 Y N -0.571 119.760 120.300 0.051 0.000 2.741 19 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 19 Y C -1.878 174.015 175.900 -0.013 0.000 1.226 19 Y CA -1.404 56.706 58.100 0.016 0.000 1.072 19 Y CB 0.514 38.782 38.460 -0.321 0.000 1.331 19 Y HN 0.274 nan 8.280 nan 0.000 0.453 20 V N 1.784 121.763 119.914 0.108 0.000 2.604 20 V HA 0.609 4.729 4.120 0.000 0.000 0.305 20 V C -0.565 175.592 176.094 0.105 0.000 1.043 20 V CA -0.665 61.576 62.300 -0.099 0.000 0.888 20 V CB 1.676 33.226 31.823 -0.456 0.000 0.995 20 V HN 0.815 nan 8.190 nan 0.000 0.429 21 S N 4.491 120.253 115.700 0.104 0.000 2.433 21 S HA 0.682 5.152 4.470 0.000 0.000 0.310 21 S C -0.825 173.847 174.600 0.120 0.000 1.097 21 S CA -0.506 57.770 58.200 0.127 0.000 1.103 21 S CB 0.475 63.765 63.200 0.149 0.000 0.992 21 S HN 0.437 nan 8.310 nan 0.000 0.469 22 L N 5.609 126.895 121.223 0.106 0.000 2.289 22 L HA 0.544 4.884 4.340 0.000 0.000 0.285 22 L C 0.027 176.958 176.870 0.103 0.000 1.049 22 L CA -0.129 54.807 54.840 0.160 0.000 0.804 22 L CB 1.265 43.450 42.059 0.211 0.000 1.195 22 L HN 0.527 nan 8.230 nan 0.000 0.428 23 K N 3.346 123.817 120.400 0.118 0.000 2.265 23 K HA 0.706 5.026 4.320 0.000 0.000 0.267 23 K C -0.614 176.044 176.600 0.096 0.000 0.994 23 K CA -0.369 55.966 56.287 0.080 0.000 0.860 23 K CB 1.805 34.342 32.500 0.062 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.155 127.030 122.820 0.091 0.000 2.288 24 A HA 0.507 4.827 4.320 0.000 0.000 0.320 24 A C -1.928 175.713 177.584 0.095 0.000 1.217 24 A CA -1.366 50.738 52.037 0.112 0.000 0.840 24 A CB 0.560 19.650 19.000 0.151 0.000 1.179 24 A HN 0.372 nan 8.150 nan 0.000 0.504 25 P HA 0.089 nan 4.420 nan 0.000 0.269 25 P C -0.125 177.228 177.300 0.088 0.000 1.461 25 P CA -0.215 62.932 63.100 0.078 0.000 0.809 25 P CB -0.242 31.500 31.700 0.070 0.000 1.503 26 L N 0.247 121.534 121.223 0.106 0.000 2.456 26 L HA 0.117 4.457 4.340 0.000 0.000 0.272 26 L C 1.509 178.442 176.870 0.107 0.000 1.189 26 L CA 1.074 55.988 54.840 0.123 0.000 0.846 26 L CB 0.247 42.403 42.059 0.161 0.000 1.111 26 L HN -0.044 nan 8.230 nan 0.000 0.475 27 T N 2.511 117.129 114.554 0.106 0.000 3.238 27 T HA 0.180 4.530 4.350 0.000 0.000 0.242 27 T C 0.537 175.296 174.700 0.098 0.000 0.980 27 T CA -0.107 62.047 62.100 0.090 0.000 1.235 27 T CB 0.169 69.081 68.868 0.074 0.000 1.069 27 T HN 0.378 nan 8.240 nan 0.000 0.407 28 K N 2.936 123.401 120.400 0.108 0.000 2.401 28 K HA 0.295 4.615 4.320 0.000 0.000 0.278 28 K C -2.517 174.163 176.600 0.134 0.000 1.018 28 K CA -1.672 54.682 56.287 0.110 0.000 0.981 28 K CB 0.705 33.275 32.500 0.116 0.000 0.933 28 K HN 0.335 nan 8.250 nan 0.000 0.477 29 P HA 0.001 nan 4.420 nan 0.000 0.268 29 P C -0.498 176.915 177.300 0.189 0.000 1.208 29 P CA -0.339 62.847 63.100 0.144 0.000 0.777 29 P CB 0.382 32.143 31.700 0.103 0.000 0.875 30 L N 3.466 124.837 121.223 0.246 0.000 2.276 30 L HA 0.221 4.561 4.340 0.000 0.000 0.286 30 L C 1.406 178.533 176.870 0.428 0.000 1.061 30 L CA 0.615 55.656 54.840 0.336 0.000 0.807 30 L CB 0.366 42.652 42.059 0.379 0.000 1.177 30 L HN 0.342 nan 8.230 nan 0.000 0.429 31 K N 2.298 122.907 120.400 0.349 0.000 2.358 31 K HA 0.588 4.908 4.320 0.000 0.000 0.200 31 K C -0.283 176.366 176.600 0.082 0.000 1.030 31 K CA 0.054 56.499 56.287 0.263 0.000 1.097 31 K CB 0.863 33.441 32.500 0.131 0.000 0.862 31 K HN 0.671 nan 8.250 nan 0.000 0.534 32 A N 1.146 124.139 122.820 0.290 0.000 2.590 32 A HA 0.605 4.925 4.320 0.000 0.000 0.294 32 A C -1.668 176.177 177.584 0.435 0.000 1.046 32 A CA -0.909 51.224 52.037 0.160 0.000 0.684 32 A CB 0.748 19.760 19.000 0.021 0.000 1.279 32 A HN 0.182 nan 8.150 nan 0.000 0.415 33 F N -1.433 118.697 119.950 0.301 0.000 2.713 33 F HA 0.886 5.413 4.527 0.000 0.000 0.311 33 F C -0.723 175.145 175.800 0.112 0.000 1.141 33 F CA -0.650 57.475 58.000 0.209 0.000 0.939 33 F CB 1.299 40.431 39.000 0.221 0.000 1.325 33 F HN 0.505 nan 8.300 nan 0.000 0.453 34 T N 1.811 116.534 114.554 0.282 0.000 2.886 34 T HA 0.688 5.038 4.350 0.000 0.000 0.292 34 T C -1.490 173.404 174.700 0.323 0.000 1.012 34 T CA -0.683 61.484 62.100 0.110 0.000 0.982 34 T CB 1.949 70.657 68.868 -0.267 0.000 1.018 34 T HN 0.643 nan 8.240 nan 0.000 0.451 35 V N 2.032 122.030 119.914 0.140 0.000 2.588 35 V HA 0.592 4.712 4.120 0.000 0.000 0.304 35 V C -0.471 175.530 176.094 -0.155 0.000 1.042 35 V CA -0.688 61.591 62.300 -0.035 0.000 0.877 35 V CB 1.698 33.318 31.823 -0.338 0.000 0.996 35 V HN 1.076 nan 8.190 nan 0.000 0.425 36 c N 5.808 124.352 118.600 -0.094 0.000 2.634 36 c HA 0.981 5.551 4.570 0.000 0.000 0.313 36 c C -0.585 173.349 174.090 -0.261 0.000 1.198 36 c CA -0.711 55.478 56.329 -0.232 0.000 1.605 36 c CB 1.082 43.544 42.510 -0.079 0.000 2.196 36 c HN 0.902 nan 8.230 nan 0.000 0.486 37 L N 0.228 121.177 121.223 -0.457 0.000 2.869 37 L HA 0.613 4.953 4.340 0.000 0.000 0.265 37 L C -1.190 175.398 176.870 -0.471 0.000 1.011 37 L CA -0.543 54.101 54.840 -0.326 0.000 0.913 37 L CB 0.886 42.868 42.059 -0.128 0.000 1.490 37 L HN 0.690 nan 8.230 nan 0.000 0.410 38 H N 0.447 119.294 119.070 -0.372 0.000 2.469 38 H HA 0.859 5.415 4.556 0.000 0.000 0.342 38 H C -1.230 173.839 175.328 -0.432 0.000 1.115 38 H CA 0.105 55.760 56.048 -0.655 0.000 1.204 38 H CB 1.703 30.595 29.762 -1.451 0.000 1.492 38 H HN 0.699 nan 8.280 nan 0.000 0.499 39 F N 1.349 121.113 119.950 -0.310 0.000 2.662 39 F HA 0.536 5.063 4.527 0.000 0.000 0.312 39 F C -2.307 173.593 175.800 0.166 0.000 1.113 39 F CA -1.167 56.828 58.000 -0.009 0.000 0.951 39 F CB 1.473 40.540 39.000 0.112 0.000 1.344 39 F HN 0.409 nan 8.300 nan 0.000 0.462 40 Y N 1.479 121.933 120.300 0.257 0.000 2.298 40 Y HA 0.599 5.149 4.550 0.000 0.000 0.322 40 Y C -1.258 174.741 175.900 0.165 0.000 1.138 40 Y CA -1.042 57.139 58.100 0.136 0.000 1.127 40 Y CB 1.343 39.989 38.460 0.310 0.000 1.178 40 Y HN 1.084 nan 8.280 nan 0.000 0.428 41 T N 3.786 118.414 114.554 0.123 0.000 2.868 41 T HA 0.406 4.756 4.350 0.000 0.000 0.306 41 T C -0.217 174.369 174.700 -0.189 0.000 1.224 41 T CA -0.446 61.561 62.100 -0.154 0.000 1.012 41 T CB 1.509 70.195 68.868 -0.302 0.000 1.221 41 T HN 0.681 nan 8.240 nan 0.000 0.499 42 E N 2.070 122.139 120.200 -0.218 0.000 2.465 42 E HA 0.129 4.479 4.350 0.000 0.000 0.195 42 E C 1.004 177.529 176.600 -0.124 0.000 1.028 42 E CA -0.093 56.221 56.400 -0.143 0.000 0.899 42 E CB 0.272 29.901 29.700 -0.119 0.000 1.032 42 E HN 0.303 nan 8.360 nan 0.000 0.468 43 L N 0.496 121.597 121.223 -0.204 0.000 2.376 43 L HA -0.061 4.279 4.340 0.000 0.000 0.219 43 L C 2.041 178.932 176.870 0.035 0.000 1.133 43 L CA 1.301 56.070 54.840 -0.118 0.000 0.816 43 L CB -0.444 41.467 42.059 -0.246 0.000 0.933 43 L HN 0.013 nan 8.230 nan 0.000 0.449 44 S N -0.561 115.119 115.700 -0.033 0.000 2.402 44 S HA -0.206 4.264 4.470 0.000 0.000 0.233 44 S C 2.120 176.823 174.600 0.172 0.000 1.030 44 S CA 1.435 59.608 58.200 -0.046 0.000 1.003 44 S CB -0.410 62.505 63.200 -0.475 0.000 0.813 44 S HN 0.692 nan 8.310 nan 0.000 0.477 45 S N 1.361 117.116 115.700 0.091 0.000 2.428 45 S HA -0.081 4.389 4.470 0.000 0.000 0.230 45 S C 1.908 176.577 174.600 0.115 0.000 1.014 45 S CA 1.322 59.585 58.200 0.105 0.000 0.957 45 S CB -0.687 62.548 63.200 0.058 0.000 0.784 45 S HN 0.716 nan 8.310 nan 0.000 0.499 46 T N -0.470 114.150 114.554 0.111 0.000 3.018 46 T HA 0.370 4.720 4.350 0.000 0.000 0.246 46 T C 0.530 175.304 174.700 0.124 0.000 1.026 46 T CA -0.064 62.095 62.100 0.097 0.000 1.081 46 T CB -0.045 68.861 68.868 0.063 0.000 0.970 46 T HN 0.768 nan 8.240 nan 0.000 0.475 47 R N -0.787 119.818 120.500 0.176 0.000 2.764 47 R HA 0.642 4.982 4.340 0.000 0.000 0.276 47 R C -0.286 176.186 176.300 0.286 0.000 1.021 47 R CA -0.894 55.321 56.100 0.192 0.000 0.870 47 R CB 0.239 30.628 30.300 0.149 0.000 1.293 47 R HN 0.087 nan 8.270 nan 0.000 0.469 48 G N -0.388 108.547 108.800 0.224 0.000 2.528 48 G HA2 0.573 4.533 3.960 0.000 0.000 0.289 48 G HA3 0.573 4.533 3.960 0.000 0.000 0.289 48 G C -1.268 173.654 174.900 0.037 0.000 1.192 48 G CA -0.456 44.711 45.100 0.111 0.000 0.921 48 G HN 0.698 nan 8.290 nan 0.000 0.512 49 Y N -2.059 117.910 120.300 -0.551 0.000 2.641 49 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 49 Y C -0.350 175.017 175.900 -0.888 0.000 1.174 49 Y CA -1.459 56.337 58.100 -0.507 0.000 1.057 49 Y CB 1.079 39.393 38.460 -0.243 0.000 1.322 49 Y HN 0.633 nan 8.280 nan 0.000 0.457 50 S N 1.526 117.129 115.700 -0.163 0.000 2.499 50 S HA 0.503 4.973 4.470 0.000 0.000 0.279 50 S C 0.127 174.744 174.600 0.028 0.000 1.219 50 S CA -0.527 57.698 58.200 0.042 0.000 1.062 50 S CB 0.276 63.612 63.200 0.227 0.000 0.978 50 S HN 0.739 nan 8.310 nan 0.000 0.489 51 I N 3.228 123.824 120.570 0.044 0.000 2.628 51 I HA 0.332 4.502 4.170 0.000 0.000 0.255 51 I C -0.030 176.191 176.117 0.174 0.000 1.119 51 I CA 0.348 61.651 61.300 0.005 0.000 1.448 51 I CB 0.223 38.152 38.000 -0.119 0.000 1.133 51 I HN 0.637 nan 8.210 nan 0.000 0.438 52 F N 0.549 120.542 119.950 0.072 0.000 2.787 52 F HA 0.441 4.968 4.527 0.000 0.000 0.340 52 F C -0.599 175.272 175.800 0.119 0.000 1.232 52 F CA -0.599 57.462 58.000 0.101 0.000 1.051 52 F CB 1.487 40.562 39.000 0.125 0.000 1.330 52 F HN -0.363 nan 8.300 nan 0.000 0.522 53 S N 5.890 121.426 115.700 -0.273 0.000 2.456 53 S HA 0.487 4.957 4.470 0.000 0.000 0.316 53 S C -1.816 172.604 174.600 -0.300 0.000 1.089 53 S CA -0.294 57.803 58.200 -0.172 0.000 1.101 53 S CB 0.565 63.708 63.200 -0.095 0.000 0.995 53 S HN 0.594 nan 8.310 nan 0.000 0.468 54 Y N 4.277 124.412 120.300 -0.275 0.000 2.376 54 Y HA 0.656 5.206 4.550 0.000 0.000 0.326 54 Y C -0.374 175.451 175.900 -0.126 0.000 0.970 54 Y CA -0.528 57.434 58.100 -0.229 0.000 1.248 54 Y CB 0.869 39.257 38.460 -0.120 0.000 1.117 54 Y HN 0.793 nan 8.280 nan 0.000 0.476 55 A N 4.043 126.726 122.820 -0.229 0.000 2.356 55 A HA 0.845 5.165 4.320 0.000 0.000 0.323 55 A C -0.604 176.975 177.584 -0.009 0.000 1.119 55 A CA -0.596 51.388 52.037 -0.088 0.000 0.790 55 A CB 1.385 20.315 19.000 -0.118 0.000 1.273 55 A HN 0.624 nan 8.150 nan 0.000 0.452 56 T N 0.873 115.537 114.554 0.184 0.000 2.942 56 T HA 0.305 4.655 4.350 0.000 0.000 0.289 56 T C 1.047 175.925 174.700 0.297 0.000 1.044 56 T CA -0.740 61.528 62.100 0.279 0.000 1.023 56 T CB 1.361 70.330 68.868 0.168 0.000 1.123 56 T HN 0.611 nan 8.240 nan 0.000 0.512 57 K N 1.178 121.587 120.400 0.015 0.000 2.211 57 K HA -0.077 4.243 4.320 0.000 0.000 0.204 57 K C 1.833 178.419 176.600 -0.024 0.000 1.047 57 K CA 1.302 57.497 56.287 -0.154 0.000 0.935 57 K CB 0.043 32.324 32.500 -0.365 0.000 0.728 57 K HN 0.417 nan 8.250 nan 0.000 0.452 58 R N 0.200 120.706 120.500 0.010 0.000 2.189 58 R HA 0.025 4.365 4.340 0.000 0.000 0.203 58 R C 0.587 176.915 176.300 0.047 0.000 1.012 58 R CA 0.276 56.389 56.100 0.023 0.000 1.015 58 R CB 0.278 30.595 30.300 0.027 0.000 0.938 58 R HN 0.016 nan 8.270 nan 0.000 0.472 59 Q N 0.705 120.549 119.800 0.073 0.000 2.269 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 59 Q C -0.557 175.480 176.000 0.061 0.000 0.983 59 Q CA -0.412 55.429 55.803 0.062 0.000 0.777 59 Q CB 1.511 30.298 28.738 0.082 0.000 1.273 59 Q HN 0.084 nan 8.270 nan 0.000 0.440 60 D N 2.257 122.672 120.400 0.025 0.000 2.224 60 D HA -0.081 4.559 4.640 0.000 0.000 0.205 60 D C -0.372 175.924 176.300 -0.007 0.000 0.965 60 D CA 0.625 54.629 54.000 0.008 0.000 0.852 60 D CB 0.239 41.029 40.800 -0.015 0.000 0.947 60 D HN 0.391 nan 8.370 nan 0.000 0.494 61 N N 0.730 119.417 118.700 -0.023 0.000 2.908 61 N HA 0.080 4.820 4.740 0.000 0.000 0.316 61 N C 0.622 176.098 175.510 -0.057 0.000 1.619 61 N CA -0.177 52.844 53.050 -0.049 0.000 1.045 61 N CB 1.247 39.674 38.487 -0.100 0.000 1.357 61 N HN 0.144 nan 8.380 nan 0.000 0.501 62 E N 0.807 121.026 120.200 0.031 0.000 2.028 62 E HA 0.117 4.467 4.350 0.000 0.000 0.191 62 E C -0.206 176.325 176.600 -0.115 0.000 0.988 62 E CA 1.243 57.670 56.400 0.045 0.000 0.799 62 E CB 0.293 30.157 29.700 0.274 0.000 0.755 62 E HN 0.393 nan 8.360 nan 0.000 0.447 63 I N 1.026 121.563 120.570 -0.054 0.000 2.468 63 I HA 0.297 4.467 4.170 0.000 0.000 0.285 63 I C -1.398 174.741 176.117 0.035 0.000 1.039 63 I CA -1.032 60.158 61.300 -0.183 0.000 1.074 63 I CB 2.038 39.779 38.000 -0.432 0.000 1.228 63 I HN -0.012 nan 8.210 nan 0.000 0.436 64 L N 8.288 129.495 121.223 -0.026 0.000 2.404 64 L HA 0.615 4.955 4.340 0.000 0.000 0.272 64 L C -1.160 175.861 176.870 0.253 0.000 0.980 64 L CA -0.105 54.809 54.840 0.124 0.000 0.836 64 L CB 1.539 43.618 42.059 0.033 0.000 1.238 64 L HN 0.420 nan 8.230 nan 0.000 0.408 65 I N 5.455 126.284 120.570 0.431 0.000 2.321 65 I HA 0.422 4.592 4.170 0.000 0.000 0.291 65 I C -1.022 175.357 176.117 0.436 0.000 0.998 65 I CA -0.337 61.274 61.300 0.518 0.000 1.227 65 I CB 1.175 39.474 38.000 0.498 0.000 1.368 65 I HN 0.540 nan 8.210 nan 0.000 0.466 66 F N 6.731 126.815 119.950 0.223 0.000 2.591 66 F HA 0.419 4.946 4.527 0.000 0.000 0.309 66 F C -1.474 174.343 175.800 0.028 0.000 1.098 66 F CA -0.742 57.299 58.000 0.069 0.000 0.937 66 F CB 2.242 41.251 39.000 0.014 0.000 1.250 66 F HN 0.441 nan 8.300 nan 0.000 0.447 67 W N 6.453 127.196 121.300 -0.928 0.000 2.314 67 W HA 0.514 5.174 4.660 0.000 0.000 0.310 67 W C -1.136 174.972 176.519 -0.686 0.000 1.075 67 W CA -0.667 56.170 57.345 -0.847 0.000 1.253 67 W CB 1.630 30.243 29.460 -1.412 0.000 1.238 67 W HN 0.661 nan 8.180 nan 0.000 0.440 68 S N 5.500 120.794 115.700 -0.676 0.000 2.451 68 S HA 0.291 4.761 4.470 0.000 0.000 0.301 68 S C -0.277 174.012 174.600 -0.518 0.000 1.116 68 S CA -0.794 57.233 58.200 -0.288 0.000 1.093 68 S CB 2.036 65.218 63.200 -0.030 0.000 1.017 68 S HN 0.558 nan 8.310 nan 0.000 0.482 69 K N 1.668 121.984 120.400 -0.140 0.000 2.524 69 K HA -0.054 4.266 4.320 0.000 0.000 0.279 69 K C -0.413 176.145 176.600 -0.070 0.000 0.993 69 K CA 0.710 57.004 56.287 0.010 0.000 1.030 69 K CB -0.041 32.525 32.500 0.110 0.000 0.891 69 K HN 0.786 nan 8.250 nan 0.000 0.488 70 D N 1.958 122.364 120.400 0.009 0.000 3.059 70 D HA -0.235 4.405 4.640 0.000 0.000 0.220 70 D C 0.489 176.719 176.300 -0.117 0.000 1.169 70 D CA 1.472 55.466 54.000 -0.010 0.000 0.902 70 D CB -0.919 39.886 40.800 0.009 0.000 1.116 70 D HN 0.567 nan 8.370 nan 0.000 0.417 71 I N -1.847 118.547 120.570 -0.293 0.000 3.669 71 I HA 0.435 4.605 4.170 0.000 0.000 0.255 71 I C 1.556 177.376 176.117 -0.495 0.000 1.144 71 I CA 0.567 61.670 61.300 -0.328 0.000 1.447 71 I CB 0.557 38.373 38.000 -0.306 0.000 1.622 71 I HN 0.222 nan 8.210 nan 0.000 0.435 72 G N -0.170 108.030 108.800 -1.001 0.000 2.347 72 G HA2 0.032 3.992 3.960 0.000 0.000 0.224 72 G HA3 0.032 3.992 3.960 0.000 0.000 0.224 72 G C -1.735 172.442 174.900 -1.205 0.000 1.318 72 G CA -0.840 43.484 45.100 -1.293 0.000 1.016 72 G HN -0.028 nan 8.290 nan 0.000 0.469 73 Y N 1.191 121.271 120.300 -0.366 0.000 2.359 73 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 73 Y C 1.083 176.902 175.900 -0.134 0.000 1.143 73 Y CA 0.530 58.538 58.100 -0.155 0.000 1.318 73 Y CB 1.704 40.035 38.460 -0.215 0.000 1.234 73 Y HN 0.627 nan 8.280 nan 0.000 0.522 74 S N 4.595 120.390 115.700 0.158 0.000 2.473 74 S HA 0.619 5.089 4.470 0.000 0.000 0.307 74 S C -1.411 173.395 174.600 0.344 0.000 1.094 74 S CA -0.593 57.703 58.200 0.160 0.000 1.070 74 S CB 0.439 63.702 63.200 0.105 0.000 1.019 74 S HN 0.462 nan 8.310 nan 0.000 0.480 75 F N 3.419 123.457 119.950 0.146 0.000 2.493 75 F HA 0.646 5.173 4.527 0.000 0.000 0.329 75 F C -0.504 175.367 175.800 0.118 0.000 1.126 75 F CA -0.218 57.924 58.000 0.237 0.000 0.937 75 F CB 2.032 41.276 39.000 0.408 0.000 1.146 75 F HN 0.619 nan 8.300 nan 0.000 0.442 76 T N 5.791 120.066 114.554 -0.465 0.000 2.841 76 T HA 0.618 4.968 4.350 0.000 0.000 0.285 76 T C -1.196 173.132 174.700 -0.620 0.000 0.991 76 T CA -0.598 61.244 62.100 -0.430 0.000 0.966 76 T CB 1.566 70.290 68.868 -0.240 0.000 0.962 76 T HN 0.330 nan 8.240 nan 0.000 0.438 77 V N 2.140 121.712 119.914 -0.570 0.000 2.487 77 V HA 0.666 4.786 4.120 0.000 0.000 0.298 77 V C 1.001 176.722 176.094 -0.622 0.000 1.028 77 V CA -0.499 61.426 62.300 -0.624 0.000 0.860 77 V CB 1.346 32.675 31.823 -0.824 0.000 0.991 77 V HN 1.208 nan 8.190 nan 0.000 0.427 78 G N 3.510 111.965 108.800 -0.575 0.000 2.341 78 G HA2 0.044 4.004 3.960 0.000 0.000 0.292 78 G HA3 0.044 4.004 3.960 0.000 0.000 0.292 78 G C 1.253 175.929 174.900 -0.373 0.000 1.021 78 G CA 1.047 45.790 45.100 -0.595 0.000 0.905 78 G HN 2.322 nan 8.290 nan 0.000 0.508 79 G N -2.153 106.491 108.800 -0.260 0.000 2.253 79 G HA2 -0.140 3.820 3.960 0.000 0.000 0.251 79 G HA3 -0.140 3.820 3.960 0.000 0.000 0.251 79 G C 0.625 175.412 174.900 -0.190 0.000 0.998 79 G CA 0.757 45.746 45.100 -0.185 0.000 0.621 79 G HN 1.742 nan 8.290 nan 0.000 0.524 80 S N 0.804 116.362 115.700 -0.236 0.000 2.513 80 S HA 0.538 5.008 4.470 0.000 0.000 0.276 80 S C -0.083 174.411 174.600 -0.178 0.000 1.254 80 S CA -0.247 57.844 58.200 -0.183 0.000 1.053 80 S CB 1.877 64.978 63.200 -0.166 0.000 0.958 80 S HN 0.511 nan 8.310 nan 0.000 0.491 81 E N 3.143 123.263 120.200 -0.133 0.000 2.199 81 E HA 0.588 4.938 4.350 0.000 0.000 0.269 81 E C -0.891 175.656 176.600 -0.088 0.000 0.899 81 E CA -0.705 55.626 56.400 -0.115 0.000 0.772 81 E CB 0.838 30.465 29.700 -0.122 0.000 1.155 81 E HN 0.690 nan 8.360 nan 0.000 0.408 82 I N 0.416 120.951 120.570 -0.057 0.000 2.957 82 I HA 0.530 4.700 4.170 0.000 0.000 0.310 82 I C -1.405 174.596 176.117 -0.194 0.000 1.063 82 I CA -1.309 59.912 61.300 -0.132 0.000 1.033 82 I CB 1.379 39.285 38.000 -0.158 0.000 1.230 82 I HN 0.314 nan 8.210 nan 0.000 0.447 83 L N 3.052 124.074 121.223 -0.335 0.000 2.334 83 L HA 0.532 4.872 4.340 0.000 0.000 0.273 83 L C -1.069 175.435 176.870 -0.609 0.000 1.013 83 L CA -0.069 54.575 54.840 -0.327 0.000 0.816 83 L CB 1.418 43.338 42.059 -0.231 0.000 1.278 83 L HN 0.434 nan 8.230 nan 0.000 0.431 84 F N 0.856 120.686 119.950 -0.200 0.000 2.434 84 F HA 0.386 4.913 4.527 0.000 0.000 0.367 84 F C 0.500 176.217 175.800 -0.138 0.000 1.093 84 F CA -0.897 56.982 58.000 -0.202 0.000 1.085 84 F CB 0.880 39.639 39.000 -0.401 0.000 1.322 84 F HN 0.395 nan 8.300 nan 0.000 0.452 85 E N 1.457 121.652 120.200 -0.008 0.000 2.481 85 E HA 0.255 4.605 4.350 0.000 0.000 0.263 85 E C -0.722 175.900 176.600 0.036 0.000 0.992 85 E CA 0.415 56.790 56.400 -0.042 0.000 0.938 85 E CB 0.698 30.372 29.700 -0.043 0.000 0.933 85 E HN 0.268 nan 8.360 nan 0.000 0.453 86 V N 5.814 125.728 119.914 0.000 0.000 2.445 86 V HA 0.304 4.425 4.120 0.000 0.000 0.283 86 V C -2.267 173.897 176.094 0.118 0.000 1.014 86 V CA -1.497 60.877 62.300 0.124 0.000 0.852 86 V CB 1.443 33.436 31.823 0.283 0.000 1.021 86 V HN 0.631 nan 8.190 nan 0.000 0.435 87 P HA 0.460 nan 4.420 nan 0.000 0.282 87 P C -0.078 177.286 177.300 0.106 0.000 1.259 87 P CA -0.422 62.729 63.100 0.085 0.000 0.826 87 P CB 0.496 32.227 31.700 0.052 0.000 1.064 88 E N -0.922 119.337 120.200 0.097 0.000 2.246 88 E HA -0.185 4.165 4.350 0.000 0.000 0.211 88 E C -0.806 175.855 176.600 0.101 0.000 1.278 88 E CA -0.097 56.355 56.400 0.086 0.000 0.694 88 E CB -2.061 27.677 29.700 0.063 0.000 1.166 88 E HN 0.116 nan 8.360 nan 0.000 0.370 89 V N 1.225 121.216 119.914 0.128 0.000 2.872 89 V HA 0.257 4.377 4.120 0.000 0.000 0.307 89 V C 0.589 176.718 176.094 0.059 0.000 1.072 89 V CA 1.180 63.542 62.300 0.104 0.000 1.148 89 V CB 1.569 33.438 31.823 0.076 0.000 0.954 89 V HN 0.592 nan 8.190 nan 0.000 0.490 90 T N 4.312 118.892 114.554 0.043 0.000 2.918 90 T HA 0.379 4.729 4.350 0.000 0.000 0.286 90 T C -0.600 174.118 174.700 0.030 0.000 1.026 90 T CA -0.254 61.867 62.100 0.035 0.000 1.031 90 T CB 1.540 70.428 68.868 0.033 0.000 1.046 90 T HN 0.867 nan 8.240 nan 0.000 0.479 91 V N 4.243 124.188 119.914 0.051 0.000 2.313 91 V HA 0.727 4.847 4.120 0.000 0.000 0.252 91 V C -0.120 176.045 176.094 0.119 0.000 1.112 91 V CA 0.533 62.895 62.300 0.104 0.000 0.984 91 V CB -1.139 30.747 31.823 0.104 0.000 1.157 91 V HN 1.090 nan 8.190 nan 0.000 0.493 92 A N 6.769 129.628 122.820 0.064 0.000 2.601 92 A HA 0.844 5.164 4.320 0.000 0.000 0.291 92 A C -3.209 174.113 177.584 -0.437 0.000 1.075 92 A CA -1.323 50.592 52.037 -0.203 0.000 0.671 92 A CB 1.398 20.319 19.000 -0.132 0.000 1.277 92 A HN 0.543 nan 8.150 nan 0.000 0.417 93 P HA 0.339 nan 4.420 nan 0.000 0.267 93 P C -0.761 176.344 177.300 -0.326 0.000 1.200 93 P CA 0.117 62.898 63.100 -0.532 0.000 0.772 93 P CB 0.555 32.088 31.700 -0.279 0.000 0.855 94 V N 3.067 122.695 119.914 -0.476 0.000 2.680 94 V HA 0.320 4.440 4.120 0.000 0.000 0.309 94 V C -0.196 175.643 176.094 -0.424 0.000 1.052 94 V CA -0.525 61.519 62.300 -0.427 0.000 0.908 94 V CB 1.777 33.244 31.823 -0.593 0.000 1.001 94 V HN 0.623 nan 8.190 nan 0.000 0.431 95 H N 5.506 124.334 119.070 -0.404 0.000 2.466 95 H HA 0.695 5.251 4.556 0.000 0.000 0.338 95 H C -1.111 173.993 175.328 -0.373 0.000 1.091 95 H CA -0.494 55.200 56.048 -0.590 0.000 1.207 95 H CB 1.890 31.258 29.762 -0.657 0.000 1.466 95 H HN 0.759 nan 8.280 nan 0.000 0.493 96 I N 1.882 121.953 120.570 -0.833 0.000 2.730 96 I HA 0.482 4.652 4.170 0.000 0.000 0.298 96 I C -1.238 174.415 176.117 -0.774 0.000 1.089 96 I CA -0.794 60.101 61.300 -0.674 0.000 1.041 96 I CB 2.074 39.720 38.000 -0.590 0.000 1.235 96 I HN 0.393 nan 8.210 nan 0.000 0.423 97 c N 2.914 121.139 118.600 -0.626 0.000 2.498 97 c HA 0.832 5.403 4.570 0.000 0.000 0.316 97 c C 0.139 173.861 174.090 -0.613 0.000 1.209 97 c CA -0.109 55.894 56.329 -0.543 0.000 1.518 97 c CB 1.792 43.997 42.510 -0.508 0.000 2.147 97 c HN 0.896 nan 8.230 nan 0.000 0.483 98 T N 1.834 116.073 114.554 -0.524 0.000 2.912 98 T HA 0.809 5.159 4.350 0.000 0.000 0.299 98 T C -0.818 173.688 174.700 -0.323 0.000 1.052 98 T CA -0.177 61.591 62.100 -0.553 0.000 0.996 98 T CB 1.248 69.693 68.868 -0.705 0.000 1.070 98 T HN 1.010 nan 8.240 nan 0.000 0.465 99 S N 3.112 118.615 115.700 -0.328 0.000 2.588 99 S HA 0.826 5.297 4.470 0.000 0.000 0.275 99 S C -1.816 172.651 174.600 -0.223 0.000 1.130 99 S CA -0.949 57.065 58.200 -0.311 0.000 0.855 99 S CB 1.724 64.767 63.200 -0.261 0.000 1.116 99 S HN 0.946 nan 8.310 nan 0.000 0.472 100 W N 1.394 122.315 121.300 -0.632 0.000 3.256 100 W HA 0.670 5.330 4.660 0.000 0.000 0.324 100 W C -1.809 174.554 176.519 -0.260 0.000 1.196 100 W CA -0.360 56.766 57.345 -0.365 0.000 1.206 100 W CB 1.380 30.649 29.460 -0.319 0.000 1.385 100 W HN 0.961 nan 8.180 nan 0.000 0.522 101 E N 3.759 123.356 120.200 -1.005 0.000 2.218 101 E HA 0.236 4.586 4.350 0.000 0.000 0.263 101 E C 0.094 175.910 176.600 -1.306 0.000 0.879 101 E CA -0.136 55.680 56.400 -0.974 0.000 0.762 101 E CB 2.453 31.893 29.700 -0.433 0.000 1.166 101 E HN 0.466 nan 8.360 nan 0.000 0.415 102 S N 3.501 118.400 115.700 -1.335 0.000 2.356 102 S HA -0.204 4.266 4.470 0.000 0.000 0.223 102 S C 1.897 176.336 174.600 -0.269 0.000 1.032 102 S CA 1.891 59.678 58.200 -0.688 0.000 1.005 102 S CB -0.223 62.840 63.200 -0.228 0.000 0.867 102 S HN 0.644 nan 8.310 nan 0.000 0.449 103 A N 0.790 123.474 122.820 -0.226 0.000 1.927 103 A HA -0.145 4.175 4.320 0.000 0.000 0.220 103 A C 2.396 179.925 177.584 -0.092 0.000 1.185 103 A CA 2.769 54.738 52.037 -0.114 0.000 0.639 103 A CB -0.888 18.054 19.000 -0.097 0.000 0.820 103 A HN 0.891 nan 8.150 nan 0.000 0.451 104 S N -4.111 111.508 115.700 -0.136 0.000 2.524 104 S HA 0.435 4.905 4.470 0.000 0.000 0.222 104 S C 1.471 176.037 174.600 -0.057 0.000 1.040 104 S CA 1.104 59.255 58.200 -0.081 0.000 0.915 104 S CB 0.222 63.373 63.200 -0.082 0.000 0.831 104 S HN 2.023 nan 8.310 nan 0.000 0.492 105 G N 1.573 110.304 108.800 -0.116 0.000 2.159 105 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 105 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 105 G C 0.003 174.932 174.900 0.048 0.000 0.977 105 G CA 0.212 45.320 45.100 0.013 0.000 0.652 105 G HN 0.590 nan 8.290 nan 0.000 0.531 106 I N 1.393 121.936 120.570 -0.045 0.000 2.471 106 I HA 0.389 4.559 4.170 0.000 0.000 0.286 106 I C 1.011 177.166 176.117 0.063 0.000 1.079 106 I CA -0.389 60.920 61.300 0.016 0.000 1.398 106 I CB 1.193 39.179 38.000 -0.023 0.000 1.403 106 I HN 0.189 nan 8.210 nan 0.000 0.530 107 V N 3.650 123.670 119.914 0.177 0.000 2.667 107 V HA 0.604 4.724 4.120 0.000 0.000 0.308 107 V C -0.495 175.674 176.094 0.125 0.000 1.048 107 V CA -0.545 61.879 62.300 0.206 0.000 0.928 107 V CB 1.861 33.933 31.823 0.415 0.000 1.004 107 V HN 0.741 nan 8.190 nan 0.000 0.444 108 E N 3.139 123.343 120.200 0.006 0.000 2.238 108 E HA 0.570 4.920 4.350 0.000 0.000 0.267 108 E C -1.926 174.569 176.600 -0.174 0.000 0.887 108 E CA -0.462 55.922 56.400 -0.027 0.000 0.769 108 E CB 2.921 32.699 29.700 0.129 0.000 1.187 108 E HN 0.740 nan 8.360 nan 0.000 0.416 109 F N 2.393 121.996 119.950 -0.578 0.000 2.539 109 F HA 0.390 4.917 4.527 0.000 0.000 0.328 109 F C -1.626 173.810 175.800 -0.607 0.000 1.148 109 F CA -0.608 56.931 58.000 -0.769 0.000 0.940 109 F CB 0.889 38.872 39.000 -1.695 0.000 1.194 109 F HN 0.417 nan 8.300 nan 0.000 0.438 110 W N 6.208 127.098 121.300 -0.684 0.000 2.417 110 W HA 0.672 5.332 4.660 0.000 0.000 0.315 110 W C -1.352 174.874 176.519 -0.488 0.000 1.045 110 W CA -1.047 56.014 57.345 -0.472 0.000 1.221 110 W CB 1.661 30.868 29.460 -0.421 0.000 1.309 110 W HN 0.143 nan 8.180 nan 0.000 0.453 111 V N 4.435 124.254 119.914 -0.157 0.000 2.357 111 V HA 0.190 4.310 4.120 0.000 0.000 0.284 111 V C -0.101 175.882 176.094 -0.185 0.000 1.018 111 V CA -0.959 61.248 62.300 -0.155 0.000 0.841 111 V CB 1.342 33.142 31.823 -0.039 0.000 0.991 111 V HN 0.658 nan 8.190 nan 0.000 0.437 112 D N 4.466 124.725 120.400 -0.235 0.000 2.708 112 D HA -0.204 4.436 4.640 0.000 0.000 0.236 112 D C 1.327 176.976 176.300 -1.085 0.000 1.146 112 D CA 1.694 55.423 54.000 -0.452 0.000 0.662 112 D CB -0.993 39.709 40.800 -0.164 0.000 1.059 112 D HN 1.394 nan 8.370 nan 0.000 0.428 113 G N -1.107 107.117 108.800 -0.959 0.000 2.199 113 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 113 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 113 G C 0.205 175.051 174.900 -0.089 0.000 0.982 113 G CA 0.551 45.215 45.100 -0.727 0.000 0.632 113 G HN 0.335 nan 8.290 nan 0.000 0.529 114 K N 1.268 121.592 120.400 -0.128 0.000 2.206 114 K HA 0.521 4.842 4.320 0.000 0.000 0.264 114 K C -2.769 173.587 176.600 -0.408 0.000 0.967 114 K CA -2.063 54.129 56.287 -0.160 0.000 0.844 114 K CB 2.471 34.876 32.500 -0.159 0.000 1.099 114 K HN 0.121 nan 8.250 nan 0.000 0.441 115 P HA 0.237 nan 4.420 nan 0.000 0.280 115 P C -0.213 176.669 177.300 -0.698 0.000 1.244 115 P CA -0.484 61.753 63.100 -1.438 0.000 0.784 115 P CB 0.751 31.395 31.700 -1.759 0.000 0.913 116 R N 1.455 121.606 120.500 -0.582 0.000 2.583 116 R HA 0.341 4.681 4.340 0.000 0.000 0.268 116 R C 0.318 176.480 176.300 -0.229 0.000 1.101 116 R CA -1.116 54.816 56.100 -0.280 0.000 1.180 116 R CB 0.204 30.379 30.300 -0.209 0.000 1.128 116 R HN 0.296 nan 8.270 nan 0.000 0.568 117 V N 1.489 121.371 119.914 -0.054 0.000 3.287 117 V HA -0.021 4.099 4.120 0.000 0.000 0.306 117 V C 0.583 176.705 176.094 0.046 0.000 1.103 117 V CA 0.314 62.599 62.300 -0.024 0.000 1.159 117 V CB 0.427 32.256 31.823 0.010 0.000 1.036 117 V HN 0.550 nan 8.190 nan 0.000 0.487 118 R N 3.707 124.218 120.500 0.019 0.000 2.459 118 R HA 0.528 4.868 4.340 0.000 0.000 0.281 118 R C -0.580 175.775 176.300 0.090 0.000 1.050 118 R CA -0.429 55.707 56.100 0.060 0.000 1.055 118 R CB 0.966 31.277 30.300 0.019 0.000 1.045 118 R HN 0.679 nan 8.270 nan 0.000 0.495 119 K N 0.140 120.621 120.400 0.136 0.000 2.439 119 K HA 0.370 4.690 4.320 0.000 0.000 0.260 119 K C -0.953 175.711 176.600 0.107 0.000 1.032 119 K CA -0.806 55.533 56.287 0.087 0.000 0.882 119 K CB 2.177 34.691 32.500 0.025 0.000 1.420 119 K HN 0.338 nan 8.250 nan 0.000 0.455 120 S N 0.773 116.520 115.700 0.079 0.000 2.501 120 S HA 0.708 5.178 4.470 0.000 0.000 0.301 120 S C -1.665 173.020 174.600 0.141 0.000 1.096 120 S CA -0.660 57.603 58.200 0.104 0.000 1.063 120 S CB 0.464 63.702 63.200 0.062 0.000 1.042 120 S HN 0.404 nan 8.310 nan 0.000 0.494 121 L N 4.623 125.980 121.223 0.224 0.000 2.676 121 L HA 0.495 4.835 4.340 0.000 0.000 0.262 121 L C -0.872 176.215 176.870 0.361 0.000 0.932 121 L CA -0.004 54.979 54.840 0.239 0.000 0.932 121 L CB 1.352 43.576 42.059 0.275 0.000 1.355 121 L HN 0.750 nan 8.230 nan 0.000 0.421 122 K N 2.833 123.364 120.400 0.217 0.000 3.419 122 K HA -0.214 4.106 4.320 0.000 0.000 0.272 122 K C -0.057 176.825 176.600 0.471 0.000 0.973 122 K CA 0.714 57.160 56.287 0.265 0.000 0.749 122 K CB -0.735 31.800 32.500 0.059 0.000 1.403 122 K HN 0.748 nan 8.250 nan 0.000 0.456 123 K N 0.235 120.809 120.400 0.290 0.000 2.451 123 K HA 0.123 4.443 4.320 0.000 0.000 0.280 123 K C 1.285 178.027 176.600 0.237 0.000 1.020 123 K CA 1.349 57.764 56.287 0.213 0.000 1.008 123 K CB 0.124 32.692 32.500 0.114 0.000 0.917 123 K HN 0.537 nan 8.250 nan 0.000 0.478 124 G N 2.877 111.806 108.800 0.216 0.000 2.199 124 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 124 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 124 G C -0.079 174.992 174.900 0.284 0.000 0.982 124 G CA 0.443 45.659 45.100 0.193 0.000 0.632 124 G HN 0.721 nan 8.290 nan 0.000 0.529 125 Y N 1.751 122.239 120.300 0.313 0.000 2.385 125 Y HA 0.498 5.048 4.550 0.000 0.000 0.346 125 Y C 0.593 176.733 175.900 0.399 0.000 1.270 125 Y CA 1.225 59.511 58.100 0.311 0.000 1.472 125 Y CB 0.987 39.619 38.460 0.287 0.000 1.354 125 Y HN 0.099 nan 8.280 nan 0.000 0.611 126 T N 3.871 118.216 114.554 -0.349 0.000 2.879 126 T HA 0.373 4.723 4.350 0.000 0.000 0.290 126 T C -1.283 173.315 174.700 -0.171 0.000 0.993 126 T CA -0.648 61.429 62.100 -0.039 0.000 0.975 126 T CB 1.056 69.894 68.868 -0.049 0.000 0.981 126 T HN 0.441 nan 8.240 nan 0.000 0.439 127 V N 3.214 123.252 119.914 0.206 0.000 2.461 127 V HA 0.519 4.639 4.120 0.000 0.000 0.275 127 V C 1.234 177.437 176.094 0.181 0.000 1.047 127 V CA -0.398 62.025 62.300 0.205 0.000 0.955 127 V CB 1.231 33.136 31.823 0.136 0.000 0.988 127 V HN 1.039 nan 8.190 nan 0.000 0.471 128 G N 3.250 112.166 108.800 0.192 0.000 2.544 128 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 128 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 128 G C 0.777 175.826 174.900 0.248 0.000 1.247 128 G CA 0.247 45.454 45.100 0.179 0.000 0.840 128 G HN 1.045 nan 8.290 nan 0.000 0.578 129 A N 0.585 123.514 122.820 0.181 0.000 2.197 129 A HA 0.280 4.600 4.320 0.000 0.000 0.210 129 A C 1.141 178.807 177.584 0.138 0.000 1.180 129 A CA 0.142 52.292 52.037 0.188 0.000 0.846 129 A CB 0.101 19.191 19.000 0.151 0.000 0.884 129 A HN 0.610 nan 8.150 nan 0.000 0.487 130 E N 1.274 121.539 120.200 0.108 0.000 1.893 130 E HA 0.489 4.840 4.350 0.000 0.000 0.269 130 E C -0.610 176.090 176.600 0.167 0.000 1.129 130 E CA -0.277 56.183 56.400 0.099 0.000 0.904 130 E CB 0.137 29.855 29.700 0.030 0.000 1.077 130 E HN 0.419 nan 8.360 nan 0.000 0.407 131 A N 3.002 125.868 122.820 0.078 0.000 2.413 131 A HA 0.477 4.797 4.320 0.000 0.000 0.307 131 A C -0.718 176.691 177.584 -0.290 0.000 1.087 131 A CA -0.684 51.246 52.037 -0.177 0.000 0.750 131 A CB 2.119 20.614 19.000 -0.841 0.000 1.296 131 A HN 0.386 nan 8.150 nan 0.000 0.423 132 S N 1.404 116.746 115.700 -0.598 0.000 2.438 132 S HA 0.630 5.100 4.470 0.000 0.000 0.316 132 S C -0.726 173.561 174.600 -0.523 0.000 1.084 132 S CA -0.447 57.348 58.200 -0.674 0.000 1.107 132 S CB -0.327 62.209 63.200 -1.106 0.000 0.981 132 S HN 0.455 nan 8.310 nan 0.000 0.466 133 I N 6.200 126.548 120.570 -0.370 0.000 2.355 133 I HA 0.492 4.662 4.170 0.000 0.000 0.288 133 I C -0.527 175.452 176.117 -0.231 0.000 0.999 133 I CA -0.465 60.634 61.300 -0.335 0.000 1.163 133 I CB 1.319 39.202 38.000 -0.194 0.000 1.316 133 I HN 0.498 nan 8.210 nan 0.000 0.454 134 I N 6.731 127.129 120.570 -0.287 0.000 2.533 134 I HA 0.342 4.512 4.170 0.000 0.000 0.290 134 I C -1.074 174.941 176.117 -0.169 0.000 1.056 134 I CA -0.847 60.351 61.300 -0.171 0.000 1.057 134 I CB 2.341 40.220 38.000 -0.201 0.000 1.240 134 I HN 0.259 nan 8.210 nan 0.000 0.423 135 L N 4.904 126.103 121.223 -0.041 0.000 2.295 135 L HA 0.666 5.006 4.340 0.000 0.000 0.285 135 L C 0.897 177.667 176.870 -0.166 0.000 1.035 135 L CA 0.231 55.069 54.840 -0.003 0.000 0.806 135 L CB 0.966 43.156 42.059 0.218 0.000 1.214 135 L HN 0.898 nan 8.230 nan 0.000 0.426 136 G N 1.602 110.149 108.800 -0.421 0.000 2.259 136 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 136 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 136 G C 0.246 174.837 174.900 -0.515 0.000 1.001 136 G CA -0.400 44.166 45.100 -0.889 0.000 0.627 136 G HN 0.455 nan 8.290 nan 0.000 0.501 137 Q N -0.072 119.475 119.800 -0.422 0.000 2.456 137 Q HA 0.566 4.906 4.340 0.000 0.000 0.283 137 Q C -1.281 174.584 176.000 -0.225 0.000 1.084 137 Q CA -0.768 54.775 55.803 -0.433 0.000 0.801 137 Q CB 2.006 30.084 28.738 -1.101 0.000 1.434 137 Q HN 0.270 nan 8.270 nan 0.000 0.419 138 E N 1.744 121.926 120.200 -0.031 0.000 2.174 138 E HA 0.186 4.536 4.350 0.000 0.000 0.282 138 E C -0.994 175.696 176.600 0.150 0.000 0.992 138 E CA -0.309 56.139 56.400 0.080 0.000 0.803 138 E CB 0.964 30.768 29.700 0.173 0.000 1.090 138 E HN 0.421 nan 8.360 nan 0.000 0.396 139 Q N 2.822 122.678 119.800 0.094 0.000 2.286 139 Q HA 0.128 4.468 4.340 0.000 0.000 0.257 139 Q C -0.254 175.752 176.000 0.010 0.000 0.941 139 Q CA -0.159 55.696 55.803 0.086 0.000 0.912 139 Q CB 0.994 29.728 28.738 -0.007 0.000 1.192 139 Q HN 0.367 nan 8.270 nan 0.000 0.410 140 D N 0.122 120.506 120.400 -0.027 0.000 2.441 140 D HA 0.057 4.697 4.640 0.000 0.000 0.210 140 D C -0.115 176.152 176.300 -0.056 0.000 1.102 140 D CA 0.441 54.413 54.000 -0.046 0.000 0.840 140 D CB 0.737 41.509 40.800 -0.047 0.000 0.990 140 D HN 0.478 nan 8.370 nan 0.000 0.505 141 S N -0.920 114.733 115.700 -0.078 0.000 2.638 141 S HA 0.389 4.859 4.470 0.000 0.000 0.274 141 S C -0.658 173.928 174.600 -0.023 0.000 1.157 141 S CA -0.911 57.264 58.200 -0.042 0.000 0.826 141 S CB 1.084 64.243 63.200 -0.069 0.000 1.139 141 S HN -0.054 nan 8.310 nan 0.000 0.474 142 F N 2.336 122.228 119.950 -0.097 0.000 2.495 142 F HA 0.434 4.961 4.527 0.000 0.000 0.339 142 F C 1.494 177.231 175.800 -0.105 0.000 1.226 142 F CA 1.427 59.372 58.000 -0.092 0.000 0.998 142 F CB -0.813 38.142 39.000 -0.074 0.000 1.180 142 F HN 1.268 nan 8.300 nan 0.000 0.611 143 G N 2.731 111.286 108.800 -0.408 0.000 2.159 143 G HA2 0.041 4.001 3.960 0.000 0.000 0.227 143 G HA3 0.041 4.001 3.960 0.000 0.000 0.227 143 G C 0.211 174.920 174.900 -0.318 0.000 0.986 143 G CA -0.287 44.601 45.100 -0.354 0.000 0.651 143 G HN 1.487 nan 8.290 nan 0.000 0.523 144 G N -1.004 107.519 108.800 -0.462 0.000 2.500 144 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 144 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 144 G C -0.127 174.226 174.900 -0.911 0.000 1.242 144 G CA 0.445 44.911 45.100 -1.057 0.000 0.859 144 G HN 1.253 nan 8.290 nan 0.000 0.481 145 N N -0.635 117.569 118.700 -0.826 0.000 2.746 145 N HA -0.149 4.591 4.740 0.000 0.000 0.250 145 N C -0.497 174.847 175.510 -0.275 0.000 1.055 145 N CA 0.326 53.123 53.050 -0.423 0.000 0.699 145 N CB -0.972 37.382 38.487 -0.223 0.000 0.919 145 N HN 0.382 nan 8.380 nan 0.000 0.548 146 F N 1.039 120.939 119.950 -0.083 0.000 2.410 146 F HA 0.296 4.823 4.527 0.000 0.000 0.334 146 F C 1.326 177.111 175.800 -0.025 0.000 1.134 146 F CA -0.544 57.415 58.000 -0.069 0.000 1.227 146 F CB 0.518 39.468 39.000 -0.083 0.000 1.194 146 F HN 0.021 nan 8.300 nan 0.000 0.571 147 E N 0.321 120.639 120.200 0.196 0.000 2.171 147 E HA 0.334 4.684 4.350 0.000 0.000 0.271 147 E C 0.766 177.439 176.600 0.122 0.000 0.916 147 E CA -0.438 56.038 56.400 0.126 0.000 0.774 147 E CB 1.776 31.534 29.700 0.097 0.000 1.128 147 E HN 0.844 nan 8.360 nan 0.000 0.403 148 G N 1.526 110.388 108.800 0.103 0.000 2.443 148 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 148 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 148 G C 1.374 176.324 174.900 0.082 0.000 1.131 148 G CA 0.748 45.900 45.100 0.086 0.000 0.775 148 G HN 0.516 nan 8.290 nan 0.000 0.547 149 S N -0.770 114.985 115.700 0.092 0.000 2.607 149 S HA 0.109 4.579 4.470 0.000 0.000 0.224 149 S C 1.497 176.182 174.600 0.142 0.000 0.969 149 S CA 0.510 58.772 58.200 0.103 0.000 0.927 149 S CB 0.132 63.389 63.200 0.095 0.000 0.772 149 S HN 0.510 nan 8.310 nan 0.000 0.533 150 Q N 1.132 121.020 119.800 0.147 0.000 2.127 150 Q HA 0.207 4.547 4.340 0.000 0.000 0.222 150 Q C -0.089 175.987 176.000 0.126 0.000 0.794 150 Q CA -0.150 55.776 55.803 0.206 0.000 1.010 150 Q CB 1.203 30.121 28.738 0.300 0.000 1.170 150 Q HN 0.678 nan 8.270 nan 0.000 0.479 151 S N 0.245 115.980 115.700 0.058 0.000 2.593 151 S HA 0.364 4.834 4.470 0.000 0.000 0.269 151 S C -0.170 174.391 174.600 -0.065 0.000 1.334 151 S CA -0.707 57.471 58.200 -0.037 0.000 1.015 151 S CB 1.136 64.311 63.200 -0.042 0.000 0.912 151 S HN 0.248 nan 8.310 nan 0.000 0.541 152 L N 2.348 123.453 121.223 -0.197 0.000 2.264 152 L HA 0.590 4.930 4.340 0.000 0.000 0.289 152 L C -1.085 175.673 176.870 -0.185 0.000 1.044 152 L CA -0.353 54.346 54.840 -0.236 0.000 0.807 152 L CB 1.151 43.032 42.059 -0.296 0.000 1.192 152 L HN 0.615 nan 8.230 nan 0.000 0.425 153 V N 6.414 126.248 119.914 -0.134 0.000 2.334 153 V HA 0.950 5.070 4.120 0.000 0.000 0.281 153 V C 0.572 176.660 176.094 -0.009 0.000 1.016 153 V CA 0.417 62.710 62.300 -0.013 0.000 0.832 153 V CB 0.106 31.913 31.823 -0.026 0.000 0.999 153 V HN 1.101 nan 8.190 nan 0.000 0.439 154 G N 4.874 113.754 108.800 0.134 0.000 2.288 154 G HA2 0.104 4.064 3.960 0.000 0.000 0.227 154 G HA3 0.104 4.064 3.960 0.000 0.000 0.227 154 G C -1.901 173.191 174.900 0.319 0.000 1.339 154 G CA -0.655 44.522 45.100 0.128 0.000 1.057 154 G HN 0.536 nan 8.290 nan 0.000 0.470 155 D N -0.108 120.520 120.400 0.379 0.000 2.252 155 D HA 0.774 5.414 4.640 0.000 0.000 0.245 155 D C -0.362 176.344 176.300 0.676 0.000 1.009 155 D CA -0.074 54.238 54.000 0.521 0.000 0.870 155 D CB 2.438 43.521 40.800 0.472 0.000 1.251 155 D HN 0.694 nan 8.370 nan 0.000 0.460 156 I N 0.015 121.008 120.570 0.705 0.000 2.692 156 I HA 0.748 4.918 4.170 0.000 0.000 0.293 156 I C -0.893 175.554 176.117 0.549 0.000 1.200 156 I CA -0.192 61.483 61.300 0.624 0.000 1.036 156 I CB 1.641 39.950 38.000 0.515 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.409 112.392 108.800 0.306 0.000 2.619 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.305 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.305 157 G C -0.914 173.535 174.900 -0.751 0.000 1.330 157 G CA -0.663 44.306 45.100 -0.218 0.000 0.789 157 G HN 0.661 nan 8.290 nan 0.000 0.487 158 N N -1.194 116.526 118.700 -1.633 0.000 2.716 158 N HA -0.155 4.585 4.740 0.000 0.000 0.250 158 N C 0.236 175.398 175.510 -0.581 0.000 1.033 158 N CA 0.991 53.417 53.050 -1.039 0.000 0.727 158 N CB -1.041 37.370 38.487 -0.126 0.000 0.950 158 N HN 0.546 nan 8.380 nan 0.000 0.541 159 V N 0.950 120.446 119.914 -0.696 0.000 2.455 159 V HA 0.272 4.392 4.120 0.000 0.000 0.273 159 V C 0.657 176.873 176.094 0.204 0.000 1.045 159 V CA -0.280 62.004 62.300 -0.027 0.000 0.976 159 V CB 1.270 33.259 31.823 0.277 0.000 0.993 159 V HN 0.229 nan 8.190 nan 0.000 0.475 160 N N 4.840 123.583 118.700 0.072 0.000 2.277 160 N HA 0.635 5.375 4.740 0.000 0.000 0.286 160 N C -1.111 174.292 175.510 -0.178 0.000 1.140 160 N CA -0.648 52.362 53.050 -0.066 0.000 0.799 160 N CB 2.915 41.311 38.487 -0.151 0.000 1.596 160 N HN 0.627 nan 8.380 nan 0.000 0.473 161 M N 1.190 120.591 119.600 -0.332 0.000 2.386 161 M HA 0.490 4.970 4.480 0.000 0.000 0.293 161 M C -1.867 174.304 176.300 -0.214 0.000 1.120 161 M CA -0.551 54.694 55.300 -0.092 0.000 0.909 161 M CB 2.468 35.118 32.600 0.084 0.000 1.661 161 M HN 0.489 nan 8.290 nan 0.000 0.452 162 W N 2.205 123.489 121.300 -0.026 0.000 2.799 162 W HA 0.287 4.947 4.660 0.000 0.000 0.349 162 W C -0.065 176.463 176.519 0.015 0.000 1.100 162 W CA -0.550 56.735 57.345 -0.100 0.000 1.174 162 W CB 1.612 30.730 29.460 -0.570 0.000 1.427 162 W HN 0.718 nan 8.180 nan 0.000 0.547 163 D N -0.083 120.536 120.400 0.365 0.000 2.336 163 D HA 0.072 4.712 4.640 0.000 0.000 0.228 163 D C -0.217 176.346 176.300 0.438 0.000 1.120 163 D CA 0.116 54.352 54.000 0.393 0.000 0.839 163 D CB -0.532 40.482 40.800 0.357 0.000 0.932 163 D HN 0.129 nan 8.370 nan 0.000 0.509 164 F N -2.206 117.894 119.950 0.251 0.000 2.692 164 F HA 0.661 5.188 4.527 0.000 0.000 0.320 164 F C -0.921 174.893 175.800 0.024 0.000 1.123 164 F CA -1.898 56.170 58.000 0.113 0.000 0.961 164 F CB 0.852 39.899 39.000 0.078 0.000 1.383 164 F HN -0.315 nan 8.300 nan 0.000 0.483 165 V N 3.313 123.272 119.914 0.075 0.000 2.408 165 V HA 0.198 4.318 4.120 0.000 0.000 0.267 165 V C -0.002 176.001 176.094 -0.153 0.000 1.047 165 V CA -0.414 61.813 62.300 -0.122 0.000 0.937 165 V CB 0.588 32.360 31.823 -0.085 0.000 0.999 165 V HN 0.537 nan 8.190 nan 0.000 0.472 166 L N 5.472 126.429 121.223 -0.443 0.000 2.453 166 L HA 0.183 4.523 4.340 0.000 0.000 0.272 166 L C 0.986 177.664 176.870 -0.320 0.000 1.182 166 L CA 0.861 55.407 54.840 -0.490 0.000 0.858 166 L CB 1.085 42.643 42.059 -0.835 0.000 1.120 166 L HN 0.917 nan 8.230 nan 0.000 0.474 167 S N 4.096 119.663 115.700 -0.222 0.000 2.603 167 S HA 0.340 4.810 4.470 0.000 0.000 0.268 167 S C -1.795 172.646 174.600 -0.264 0.000 1.317 167 S CA -0.972 57.131 58.200 -0.162 0.000 1.012 167 S CB 0.653 63.798 63.200 -0.092 0.000 0.926 167 S HN 0.523 nan 8.310 nan 0.000 0.539 168 P HA -0.099 nan 4.420 nan 0.000 0.216 168 P C 0.793 177.947 177.300 -0.243 0.000 1.150 168 P CA 1.252 64.236 63.100 -0.193 0.000 0.837 168 P CB -0.029 31.761 31.700 0.150 0.000 0.786 169 D N -0.435 119.880 120.400 -0.142 0.000 2.117 169 D HA -0.144 4.497 4.640 0.000 0.000 0.198 169 D C 1.843 178.041 176.300 -0.170 0.000 0.982 169 D CA 1.083 55.014 54.000 -0.115 0.000 0.828 169 D CB -0.301 40.462 40.800 -0.061 0.000 0.967 169 D HN 0.343 nan 8.370 nan 0.000 0.464 170 E N 0.641 120.710 120.200 -0.217 0.000 2.051 170 E HA -0.115 4.235 4.350 0.000 0.000 0.192 170 E C 2.411 178.778 176.600 -0.390 0.000 0.991 170 E CA 0.476 56.721 56.400 -0.257 0.000 0.799 170 E CB -0.044 29.488 29.700 -0.280 0.000 0.748 170 E HN 0.262 nan 8.360 nan 0.000 0.449 171 I N 1.708 121.934 120.570 -0.572 0.000 2.208 171 I HA -0.308 3.862 4.170 0.000 0.000 0.245 171 I C 2.519 178.348 176.117 -0.481 0.000 1.097 171 I CA 0.842 61.705 61.300 -0.727 0.000 1.363 171 I CB -0.362 36.858 38.000 -1.301 0.000 1.051 171 I HN 0.218 nan 8.210 nan 0.000 0.413 172 N N 0.568 119.047 118.700 -0.368 0.000 2.084 172 N HA -0.216 4.524 4.740 0.000 0.000 0.190 172 N C 1.966 177.429 175.510 -0.078 0.000 1.030 172 N CA 2.379 55.340 53.050 -0.149 0.000 0.849 172 N CB -0.015 38.428 38.487 -0.074 0.000 1.012 172 N HN 0.442 nan 8.380 nan 0.000 0.423 173 T N -0.669 113.827 114.554 -0.097 0.000 2.833 173 T HA -0.039 4.311 4.350 0.000 0.000 0.269 173 T C 2.215 176.896 174.700 -0.031 0.000 1.054 173 T CA 0.757 62.837 62.100 -0.034 0.000 1.135 173 T CB -0.484 68.385 68.868 0.003 0.000 0.869 173 T HN 0.193 nan 8.240 nan 0.000 0.466 174 I N -0.210 120.274 120.570 -0.144 0.000 2.226 174 I HA -0.096 4.074 4.170 0.000 0.000 0.245 174 I C 2.460 178.469 176.117 -0.179 0.000 1.100 174 I CA 1.759 62.917 61.300 -0.236 0.000 1.374 174 I CB -0.444 37.262 38.000 -0.490 0.000 1.057 174 I HN 0.240 nan 8.210 nan 0.000 0.413 175 Y N 0.944 121.044 120.300 -0.335 0.000 2.242 175 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 175 Y C 2.158 177.915 175.900 -0.239 0.000 1.137 175 Y CA 1.355 59.190 58.100 -0.442 0.000 1.181 175 Y CB 0.012 38.251 38.460 -0.367 0.000 0.989 175 Y HN -0.019 nan 8.280 nan 0.000 0.527 176 L N -0.302 120.792 121.223 -0.215 0.000 2.478 176 L HA 0.157 4.497 4.340 0.000 0.000 0.223 176 L C 1.921 178.708 176.870 -0.138 0.000 1.140 176 L CA 1.634 56.347 54.840 -0.212 0.000 0.842 176 L CB -1.233 40.787 42.059 -0.064 0.000 0.953 176 L HN 0.599 nan 8.230 nan 0.000 0.452 177 G N -1.583 107.177 108.800 -0.066 0.000 2.184 177 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 177 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 177 G C 0.844 175.807 174.900 0.104 0.000 0.995 177 G CA -0.009 45.110 45.100 0.030 0.000 0.651 177 G HN 0.604 nan 8.290 nan 0.000 0.511 178 G N 0.573 109.434 108.800 0.102 0.000 2.785 178 G HA2 0.442 4.402 3.960 0.000 0.000 0.256 178 G HA3 0.442 4.402 3.960 0.000 0.000 0.256 178 G C -1.640 173.392 174.900 0.219 0.000 1.248 178 G CA 0.197 45.372 45.100 0.124 0.000 0.914 178 G HN 0.360 nan 8.290 nan 0.000 0.580 179 P HA 0.549 nan 4.420 nan 0.000 0.282 179 P C -0.785 176.655 177.300 0.233 0.000 1.249 179 P CA -0.278 62.860 63.100 0.064 0.000 0.806 179 P CB 0.892 32.614 31.700 0.035 0.000 0.984 180 F N -2.347 117.683 119.950 0.135 0.000 2.770 180 F HA 0.646 5.173 4.527 0.000 0.000 0.313 180 F C -1.431 174.497 175.800 0.213 0.000 1.154 180 F CA -1.091 57.032 58.000 0.205 0.000 0.923 180 F CB 0.783 39.956 39.000 0.289 0.000 1.301 180 F HN 0.259 nan 8.300 nan 0.000 0.449 181 S N 0.713 116.694 115.700 0.469 0.000 2.789 181 S HA 0.719 5.189 4.470 0.000 0.000 0.286 181 S C -3.269 171.530 174.600 0.333 0.000 1.153 181 S CA -1.276 57.095 58.200 0.285 0.000 1.084 181 S CB 1.158 64.456 63.200 0.164 0.000 1.036 181 S HN 0.532 nan 8.310 nan 0.000 0.484 182 P HA 0.343 nan 4.420 nan 0.000 0.275 182 P C -0.061 177.081 177.300 -0.263 0.000 1.228 182 P CA -0.573 62.071 63.100 -0.760 0.000 0.786 182 P CB 0.506 31.557 31.700 -1.081 0.000 0.927 183 N N 0.961 119.562 118.700 -0.165 0.000 2.204 183 N HA 0.058 4.798 4.740 0.000 0.000 0.219 183 N C 0.194 175.738 175.510 0.058 0.000 1.151 183 N CA -0.104 52.978 53.050 0.053 0.000 0.867 183 N CB -0.243 38.375 38.487 0.218 0.000 1.043 183 N HN 0.143 nan 8.380 nan 0.000 0.516 184 V N -0.770 119.137 119.914 -0.012 0.000 3.134 184 V HA 0.359 4.479 4.120 0.000 0.000 0.222 184 V C -0.331 175.800 176.094 0.063 0.000 1.247 184 V CA 0.246 62.587 62.300 0.069 0.000 1.281 184 V CB 0.074 31.972 31.823 0.124 0.000 1.169 184 V HN 0.033 nan 8.190 nan 0.000 0.512 185 L N 2.084 123.320 121.223 0.021 0.000 2.341 185 L HA 0.597 4.937 4.340 0.000 0.000 0.278 185 L C -0.605 176.274 176.870 0.016 0.000 1.005 185 L CA -0.053 54.836 54.840 0.082 0.000 0.818 185 L CB 1.252 43.427 42.059 0.193 0.000 1.259 185 L HN 0.212 nan 8.230 nan 0.000 0.418 186 N N 1.741 120.492 118.700 0.084 0.000 2.491 186 N HA 0.080 4.820 4.740 0.000 0.000 0.274 186 N C 0.453 176.082 175.510 0.199 0.000 1.023 186 N CA -0.514 52.593 53.050 0.096 0.000 0.902 186 N CB 1.054 39.563 38.487 0.036 0.000 1.267 186 N HN 0.691 nan 8.380 nan 0.000 0.503 187 W N 3.745 125.088 121.300 0.072 0.000 2.341 187 W HA -0.114 4.547 4.660 0.000 0.000 0.283 187 W C 0.701 177.254 176.519 0.058 0.000 1.215 187 W CA 0.845 58.244 57.345 0.090 0.000 1.211 187 W CB 0.440 29.980 29.460 0.133 0.000 1.131 187 W HN 0.576 nan 8.180 nan 0.000 0.552 188 R N -0.498 120.062 120.500 0.101 0.000 2.276 188 R HA 0.106 4.446 4.340 0.000 0.000 0.196 188 R C 0.523 176.803 176.300 -0.034 0.000 0.961 188 R CA 0.718 56.818 56.100 0.000 0.000 1.024 188 R CB 0.175 30.480 30.300 0.009 0.000 0.940 188 R HN -0.050 nan 8.270 nan 0.000 0.480 189 A N 0.901 123.713 122.820 -0.013 0.000 3.266 189 A HA 0.280 4.600 4.320 0.000 0.000 0.310 189 A C -1.306 176.288 177.584 0.017 0.000 1.066 189 A CA -0.565 51.468 52.037 -0.005 0.000 0.839 189 A CB 0.331 19.336 19.000 0.008 0.000 1.192 189 A HN 0.091 nan 8.150 nan 0.000 0.496 190 L N 1.000 122.223 121.223 -0.000 0.000 2.282 190 L HA 0.494 4.834 4.340 0.000 0.000 0.288 190 L C -0.184 176.784 176.870 0.163 0.000 1.033 190 L CA 0.081 54.962 54.840 0.069 0.000 0.807 190 L CB 1.016 43.036 42.059 -0.066 0.000 1.209 190 L HN 0.378 nan 8.230 nan 0.000 0.423 191 K N 6.451 126.941 120.400 0.151 0.000 2.292 191 K HA 0.426 4.746 4.320 0.000 0.000 0.270 191 K C -1.484 175.220 176.600 0.173 0.000 1.062 191 K CA -0.412 55.932 56.287 0.096 0.000 0.916 191 K CB 0.851 33.380 32.500 0.047 0.000 1.166 191 K HN 0.582 nan 8.250 nan 0.000 0.458 192 Y N -0.748 119.566 120.300 0.024 0.000 2.615 192 Y HA 0.545 5.095 4.550 0.000 0.000 0.341 192 Y C -1.080 174.811 175.900 -0.016 0.000 1.089 192 Y CA -1.345 56.770 58.100 0.025 0.000 1.049 192 Y CB 1.644 40.149 38.460 0.076 0.000 1.296 192 Y HN 0.425 nan 8.280 nan 0.000 0.470 193 E N 1.746 121.990 120.200 0.073 0.000 2.256 193 E HA 0.626 4.976 4.350 0.000 0.000 0.268 193 E C -1.949 174.627 176.600 -0.040 0.000 0.877 193 E CA -0.957 55.413 56.400 -0.051 0.000 0.757 193 E CB 2.459 32.129 29.700 -0.050 0.000 1.183 193 E HN 0.685 nan 8.360 nan 0.000 0.418 194 V N 3.388 123.247 119.914 -0.092 0.000 2.532 194 V HA 0.350 4.470 4.120 0.000 0.000 0.295 194 V C -0.410 175.496 176.094 -0.313 0.000 1.041 194 V CA -0.588 61.588 62.300 -0.207 0.000 0.926 194 V CB 1.596 33.336 31.823 -0.139 0.000 0.992 194 V HN 0.675 nan 8.190 nan 0.000 0.457 195 Q N 2.119 121.620 119.800 -0.498 0.000 2.292 195 Q HA 0.652 4.992 4.340 0.000 0.000 0.270 195 Q C 0.027 175.820 176.000 -0.345 0.000 1.024 195 Q CA 0.805 56.316 55.803 -0.486 0.000 0.768 195 Q CB 1.666 29.881 28.738 -0.873 0.000 1.250 195 Q HN 1.222 nan 8.270 nan 0.000 0.447 196 G N 2.950 111.626 108.800 -0.208 0.000 2.499 196 G HA2 -0.267 3.693 3.960 0.000 0.000 0.232 196 G HA3 -0.267 3.693 3.960 0.000 0.000 0.232 196 G C -0.671 174.101 174.900 -0.213 0.000 1.251 196 G CA -0.135 44.882 45.100 -0.139 0.000 0.917 196 G HN 0.580 nan 8.290 nan 0.000 0.580 197 E N 0.220 120.322 120.200 -0.164 0.000 1.979 197 E HA 0.516 4.866 4.350 0.000 0.000 0.285 197 E C -0.139 176.203 176.600 -0.430 0.000 1.188 197 E CA -0.053 56.190 56.400 -0.261 0.000 1.214 197 E CB 0.168 29.856 29.700 -0.020 0.000 1.210 197 E HN 0.685 nan 8.360 nan 0.000 0.477 198 V N 4.041 123.519 119.914 -0.726 0.000 2.588 198 V HA 0.518 4.638 4.120 0.000 0.000 0.304 198 V C -0.577 175.013 176.094 -0.840 0.000 1.042 198 V CA -0.790 61.072 62.300 -0.730 0.000 0.877 198 V CB 1.074 32.527 31.823 -0.618 0.000 0.996 198 V HN 0.303 nan 8.190 nan 0.000 0.425 199 F N 0.781 120.638 119.950 -0.155 0.000 2.579 199 F HA 0.657 5.185 4.527 0.000 0.000 0.324 199 F C 0.531 176.348 175.800 0.029 0.000 1.058 199 F CA -0.765 57.211 58.000 -0.041 0.000 0.944 199 F CB 2.178 41.151 39.000 -0.044 0.000 1.245 199 F HN 0.264 nan 8.300 nan 0.000 0.477 200 T N 3.105 117.797 114.554 0.230 0.000 2.756 200 T HA 0.453 4.803 4.350 0.000 0.000 0.290 200 T C -0.420 174.312 174.700 0.053 0.000 0.985 200 T CA -0.800 61.360 62.100 0.100 0.000 0.955 200 T CB 0.537 69.443 68.868 0.063 0.000 0.930 200 T HN 0.236 nan 8.240 nan 0.000 0.451 201 K N 2.962 123.363 120.400 0.001 0.000 2.444 201 K HA 0.553 4.873 4.320 0.000 0.000 0.252 201 K C -2.940 173.608 176.600 -0.087 0.000 0.993 201 K CA -2.707 53.557 56.287 -0.038 0.000 0.847 201 K CB 1.357 33.833 32.500 -0.041 0.000 1.340 201 K HN 0.166 nan 8.250 nan 0.000 0.446 202 P HA -0.029 nan 4.420 nan 0.000 0.265 202 P C -0.446 176.707 177.300 -0.246 0.000 1.193 202 P CA 0.072 63.088 63.100 -0.140 0.000 0.765 202 P CB 0.263 31.893 31.700 -0.117 0.000 0.823 203 Q N 2.518 122.103 119.800 -0.358 0.000 2.395 203 Q HA 0.089 4.429 4.340 0.000 0.000 0.271 203 Q C 0.147 175.711 176.000 -0.727 0.000 1.026 203 Q CA -0.098 55.245 55.803 -0.767 0.000 0.900 203 Q CB 0.370 28.484 28.738 -1.040 0.000 1.266 203 Q HN 0.403 nan 8.270 nan 0.000 0.430 204 L N 0.358 121.049 121.223 -0.886 0.000 2.341 204 L HA 0.097 4.437 4.340 0.000 0.000 0.214 204 L C 0.413 177.102 176.870 -0.302 0.000 1.115 204 L CA -0.038 54.556 54.840 -0.411 0.000 0.820 204 L CB -0.204 41.783 42.059 -0.119 0.000 0.944 204 L HN 0.713 nan 8.230 nan 0.000 0.452 205 W N -0.254 120.943 121.300 -0.172 0.000 2.359 205 W HA 0.582 5.242 4.660 0.000 0.000 0.344 205 W C -2.325 174.062 176.519 -0.221 0.000 1.170 205 W CA -2.854 54.336 57.345 -0.259 0.000 1.296 205 W CB -1.340 27.838 29.460 -0.471 0.000 1.197 205 W HN -0.338 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.101 63.100 0.002 0.000 0.800 206 P CB 0.000 31.690 31.700 -0.016 0.000 0.726