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 2gqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE EFMRVERVLL KDYTTLGVGG PAELWTVETR EELKRATEAP YRVLGNGSNL DATA SEQUENCE LVLDEGVPER VIRLAGEFQT YDLKGWVGAG TLLPLLVQEA ARAGLSGLEG DATA SEQUENCE LLGIPAQVGG AVKMNAGTRF GEMADALEAV EVFHDGAFHV YCPEELGFGY DATA SEQUENCE RKSHLPPGGI VTRVRLKLKE RPKEEILRRM AEVDRARKGQ PKRKSAGCAF DATA SEQUENCE KNPPGQSAGR LIDERGLKGL RVGDAMISLE HGNFIVNLGQ ARAKDVLELV DATA SEQUENCE RRVQEELPLE LEWEVWP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.288 176.600 -0.520 0.000 1.382 1 E CA 0.000 56.292 56.400 -0.179 0.000 0.976 1 E CB 0.000 29.545 29.700 -0.259 0.000 0.812 2 F N 2.011 121.968 119.950 0.012 0.000 2.835 2 F HA 0.338 4.861 4.527 -0.007 0.000 0.342 2 F C 0.613 176.399 175.800 -0.024 0.000 1.202 2 F CA -0.717 57.274 58.000 -0.014 0.000 1.240 2 F CB 0.530 39.522 39.000 -0.012 0.000 1.005 2 F HN -0.039 nan 8.300 nan 0.000 0.507 3 M N -0.197 119.439 119.600 0.059 0.000 2.240 3 M HA 0.322 4.798 4.480 -0.006 0.000 0.333 3 M C 0.422 176.680 176.300 -0.070 0.000 1.110 3 M CA -0.221 55.100 55.300 0.035 0.000 1.173 3 M CB 0.872 33.520 32.600 0.080 0.000 1.458 3 M HN 0.149 nan 8.290 nan 0.000 0.458 4 R N 2.065 122.535 120.500 -0.050 0.000 2.401 4 R HA 0.421 4.757 4.340 -0.006 0.000 0.299 4 R C -1.736 174.421 176.300 -0.239 0.000 1.064 4 R CA -0.201 55.837 56.100 -0.104 0.000 1.000 4 R CB 0.418 30.698 30.300 -0.034 0.000 0.973 4 R HN 0.730 nan 8.270 nan 0.000 0.438 5 V N 5.220 124.920 119.914 -0.358 0.000 2.531 5 V HA 0.345 4.461 4.120 -0.006 0.000 0.301 5 V C -0.686 175.228 176.094 -0.299 0.000 1.034 5 V CA -0.628 61.342 62.300 -0.550 0.000 0.865 5 V CB 1.590 32.805 31.823 -1.015 0.000 0.995 5 V HN 0.946 nan 8.190 nan 0.000 0.424 6 E N 4.343 124.421 120.200 -0.204 0.000 2.372 6 E HA 0.584 4.930 4.350 -0.006 0.000 0.279 6 E C -1.269 175.295 176.600 -0.059 0.000 0.946 6 E CA -1.197 55.141 56.400 -0.103 0.000 0.769 6 E CB 1.772 31.439 29.700 -0.055 0.000 1.230 6 E HN 0.362 nan 8.360 nan 0.000 0.442 7 R N 1.486 121.968 120.500 -0.029 0.000 2.347 7 R HA 0.339 4.675 4.340 -0.006 0.000 0.304 7 R C 0.139 176.450 176.300 0.017 0.000 1.072 7 R CA -0.177 55.923 56.100 -0.001 0.000 0.980 7 R CB 0.673 30.977 30.300 0.006 0.000 0.986 7 R HN 0.524 nan 8.270 nan 0.000 0.448 8 V N 0.356 120.281 119.914 0.019 0.000 3.158 8 V HA 0.617 4.733 4.120 -0.006 0.000 0.311 8 V C -0.343 175.799 176.094 0.081 0.000 1.181 8 V CA -1.272 61.069 62.300 0.067 0.000 1.054 8 V CB 2.291 34.137 31.823 0.038 0.000 1.085 8 V HN 0.528 nan 8.190 nan 0.000 0.446 9 L N 1.616 122.921 121.223 0.137 0.000 2.282 9 L HA 0.451 4.788 4.340 -0.006 0.000 0.288 9 L C 0.946 177.930 176.870 0.190 0.000 1.033 9 L CA -0.549 54.364 54.840 0.122 0.000 0.807 9 L CB 1.667 43.781 42.059 0.092 0.000 1.209 9 L HN 0.674 nan 8.230 nan 0.000 0.423 10 L N 3.184 124.494 121.223 0.144 0.000 2.456 10 L HA -0.156 4.180 4.340 -0.006 0.000 0.224 10 L C 2.446 179.401 176.870 0.142 0.000 1.148 10 L CA 0.780 55.724 54.840 0.172 0.000 0.825 10 L CB -0.425 41.708 42.059 0.123 0.000 0.937 10 L HN 0.714 nan 8.230 nan 0.000 0.450 11 K N -0.632 119.820 120.400 0.088 0.000 2.218 11 K HA -0.209 4.107 4.320 -0.006 0.000 0.205 11 K C 0.895 177.506 176.600 0.019 0.000 1.046 11 K CA 1.735 58.040 56.287 0.030 0.000 0.933 11 K CB -0.218 32.291 32.500 0.015 0.000 0.728 11 K HN 0.236 nan 8.250 nan 0.000 0.454 12 D N -0.442 119.995 120.400 0.063 0.000 2.355 12 D HA -0.032 4.604 4.640 -0.006 0.000 0.218 12 D C 0.226 176.352 176.300 -0.290 0.000 1.004 12 D CA 0.702 54.644 54.000 -0.097 0.000 0.880 12 D CB 0.183 40.909 40.800 -0.123 0.000 0.911 12 D HN 0.378 nan 8.370 nan 0.000 0.528 13 Y N -0.114 120.170 120.300 -0.027 0.000 2.682 13 Y HA 0.138 4.677 4.550 -0.018 0.000 0.251 13 Y C 0.490 176.348 175.900 -0.071 0.000 1.172 13 Y CA -0.400 57.682 58.100 -0.030 0.000 1.186 13 Y CB 0.705 39.163 38.460 -0.003 0.000 1.216 13 Y HN -0.210 nan 8.280 nan 0.000 0.540 14 T N -4.204 110.352 114.554 0.003 0.000 2.900 14 T HA 0.246 4.592 4.350 -0.006 0.000 0.295 14 T C 1.069 175.710 174.700 -0.098 0.000 1.044 14 T CA -0.152 61.899 62.100 -0.082 0.000 0.995 14 T CB 1.817 70.597 68.868 -0.148 0.000 1.072 14 T HN 0.144 nan 8.240 nan 0.000 0.473 15 T N 0.453 114.941 114.554 -0.110 0.000 2.867 15 T HA -0.097 4.249 4.350 -0.006 0.000 0.268 15 T C 1.789 176.428 174.700 -0.101 0.000 1.057 15 T CA 0.723 62.771 62.100 -0.086 0.000 1.136 15 T CB -0.418 68.414 68.868 -0.059 0.000 0.874 15 T HN 0.375 nan 8.240 nan 0.000 0.466 16 L N 1.911 123.033 121.223 -0.168 0.000 2.141 16 L HA 0.303 4.639 4.340 -0.006 0.000 0.209 16 L C 1.892 178.685 176.870 -0.129 0.000 1.094 16 L CA 1.673 56.400 54.840 -0.189 0.000 0.763 16 L CB -1.083 40.758 42.059 -0.363 0.000 0.908 16 L HN 0.670 nan 8.230 nan 0.000 0.437 17 G N -0.729 108.003 108.800 -0.114 0.000 2.149 17 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.235 17 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.235 17 G C 0.123 174.985 174.900 -0.064 0.000 1.018 17 G CA 0.397 45.452 45.100 -0.075 0.000 0.728 17 G HN 0.979 nan 8.290 nan 0.000 0.508 18 V N -2.939 116.923 119.914 -0.086 0.000 2.914 18 V HA 1.076 5.192 4.120 -0.006 0.000 0.314 18 V C 0.369 176.435 176.094 -0.048 0.000 1.084 18 V CA -0.316 61.946 62.300 -0.063 0.000 0.963 18 V CB 2.094 33.868 31.823 -0.081 0.000 1.025 18 V HN 2.165 nan 8.190 nan 0.000 0.432 19 G N 0.992 109.787 108.800 -0.010 0.000 2.326 19 G HA2 0.549 4.505 3.960 -0.006 0.000 0.299 19 G HA3 0.549 4.505 3.960 -0.006 0.000 0.299 19 G C -0.281 174.647 174.900 0.047 0.000 1.643 19 G CA -0.112 45.001 45.100 0.021 0.000 0.916 19 G HN 1.541 nan 8.290 nan 0.000 0.700 20 G N 0.831 109.664 108.800 0.056 0.000 2.494 20 G HA2 0.781 4.737 3.960 -0.006 0.000 0.270 20 G HA3 0.781 4.737 3.960 -0.006 0.000 0.270 20 G C -2.447 172.492 174.900 0.064 0.000 1.423 20 G CA -1.189 43.943 45.100 0.054 0.000 1.055 20 G HN 0.599 nan 8.290 nan 0.000 0.536 21 P HA 0.432 nan 4.420 nan 0.000 0.271 21 P C -0.535 176.796 177.300 0.051 0.000 1.218 21 P CA 0.187 63.316 63.100 0.049 0.000 0.780 21 P CB 1.361 33.083 31.700 0.037 0.000 0.901 22 A N 1.434 124.280 122.820 0.045 0.000 2.594 22 A HA 0.449 4.765 4.320 -0.006 0.000 0.295 22 A C -1.144 176.463 177.584 0.038 0.000 1.071 22 A CA -0.611 51.453 52.037 0.044 0.000 0.685 22 A CB 1.111 20.147 19.000 0.061 0.000 1.285 22 A HN 0.487 nan 8.150 nan 0.000 0.405 23 E N 1.106 121.349 120.200 0.072 0.000 2.089 23 E HA 0.433 4.780 4.350 -0.006 0.000 0.284 23 E C -1.422 175.287 176.600 0.181 0.000 1.023 23 E CA -0.488 55.978 56.400 0.111 0.000 0.819 23 E CB 0.656 30.467 29.700 0.186 0.000 1.076 23 E HN 0.528 nan 8.360 nan 0.000 0.396 24 L N 6.331 127.594 121.223 0.068 0.000 2.264 24 L HA 0.379 4.715 4.340 -0.006 0.000 0.289 24 L C -1.569 175.355 176.870 0.089 0.000 1.044 24 L CA -0.246 54.633 54.840 0.066 0.000 0.807 24 L CB 0.363 42.347 42.059 -0.125 0.000 1.192 24 L HN 0.525 nan 8.230 nan 0.000 0.425 25 W N 4.270 125.542 121.300 -0.047 0.000 2.294 25 W HA 0.477 5.130 4.660 -0.010 0.000 0.314 25 W C -0.071 176.432 176.519 -0.026 0.000 1.044 25 W CA -0.540 56.784 57.345 -0.034 0.000 1.284 25 W CB 1.492 30.926 29.460 -0.044 0.000 1.231 25 W HN 0.404 nan 8.180 nan 0.000 0.419 26 T N 3.551 118.181 114.554 0.127 0.000 2.738 26 T HA 0.389 4.735 4.350 -0.006 0.000 0.298 26 T C -0.213 174.565 174.700 0.131 0.000 0.962 26 T CA -0.439 61.728 62.100 0.112 0.000 0.972 26 T CB 0.575 69.491 68.868 0.081 0.000 0.928 26 T HN 0.011 nan 8.240 nan 0.000 0.474 27 V N 4.150 124.150 119.914 0.143 0.000 2.427 27 V HA 0.283 4.399 4.120 -0.006 0.000 0.286 27 V C 0.853 177.105 176.094 0.264 0.000 1.034 27 V CA -0.326 62.076 62.300 0.171 0.000 0.893 27 V CB 1.555 33.428 31.823 0.084 0.000 0.982 27 V HN 0.924 nan 8.190 nan 0.000 0.452 28 E N 1.792 122.134 120.200 0.237 0.000 2.490 28 E HA 0.133 4.479 4.350 -0.006 0.000 0.209 28 E C 0.416 177.057 176.600 0.069 0.000 0.971 28 E CA 0.267 56.777 56.400 0.184 0.000 0.988 28 E CB 1.225 30.980 29.700 0.092 0.000 1.029 28 E HN 0.853 nan 8.360 nan 0.000 0.496 29 T N -3.044 111.603 114.554 0.155 0.000 2.883 29 T HA 0.369 4.715 4.350 -0.006 0.000 0.296 29 T C 0.613 175.423 174.700 0.183 0.000 1.117 29 T CA -0.854 61.252 62.100 0.011 0.000 1.006 29 T CB 2.133 71.006 68.868 0.008 0.000 1.191 29 T HN -0.195 nan 8.240 nan 0.000 0.508 30 R N 0.186 120.734 120.500 0.081 0.000 2.081 30 R HA -0.059 4.277 4.340 -0.006 0.000 0.235 30 R C 2.019 178.426 176.300 0.178 0.000 1.131 30 R CA 1.369 57.615 56.100 0.244 0.000 0.960 30 R CB -0.196 30.123 30.300 0.031 0.000 0.856 30 R HN 0.645 nan 8.270 nan 0.000 0.436 31 E N 0.987 121.247 120.200 0.100 0.000 2.106 31 E HA -0.169 4.177 4.350 -0.006 0.000 0.192 31 E C 1.841 178.477 176.600 0.059 0.000 0.984 31 E CA 1.150 57.596 56.400 0.077 0.000 0.806 31 E CB -0.016 29.722 29.700 0.062 0.000 0.750 31 E HN 0.459 nan 8.360 nan 0.000 0.458 32 E N 0.411 120.660 120.200 0.081 0.000 2.106 32 E HA -0.160 4.186 4.350 -0.006 0.000 0.192 32 E C 2.091 178.706 176.600 0.024 0.000 0.984 32 E CA 0.446 56.898 56.400 0.088 0.000 0.806 32 E CB -0.087 29.690 29.700 0.129 0.000 0.750 32 E HN 0.030 nan 8.360 nan 0.000 0.458 33 L N 1.704 122.909 121.223 -0.030 0.000 2.046 33 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 33 L C 1.840 178.451 176.870 -0.432 0.000 1.077 33 L CA 1.857 56.521 54.840 -0.294 0.000 0.747 33 L CB -0.169 41.624 42.059 -0.442 0.000 0.896 33 L HN -0.104 nan 8.230 nan 0.000 0.432 34 K N -0.959 119.263 120.400 -0.296 0.000 2.103 34 K HA -0.216 4.100 4.320 -0.006 0.000 0.207 34 K C 2.310 178.868 176.600 -0.071 0.000 1.048 34 K CA 1.698 57.914 56.287 -0.119 0.000 0.930 34 K CB -0.261 32.266 32.500 0.044 0.000 0.716 34 K HN 0.291 nan 8.250 nan 0.000 0.444 35 R N 0.683 121.149 120.500 -0.056 0.000 2.062 35 R HA -0.065 4.271 4.340 -0.006 0.000 0.229 35 R C 2.212 178.430 176.300 -0.137 0.000 1.128 35 R CA 1.317 57.398 56.100 -0.032 0.000 0.960 35 R CB -0.222 30.108 30.300 0.050 0.000 0.855 35 R HN 0.179 nan 8.270 nan 0.000 0.432 36 A N 0.414 123.118 122.820 -0.193 0.000 1.978 36 A HA -0.135 4.181 4.320 -0.006 0.000 0.220 36 A C 1.938 179.172 177.584 -0.584 0.000 1.170 36 A CA 1.933 53.667 52.037 -0.505 0.000 0.636 36 A CB -0.717 18.111 19.000 -0.286 0.000 0.810 36 A HN 0.623 nan 8.150 nan 0.000 0.448 37 T N -2.761 111.532 114.554 -0.434 0.000 3.219 37 T HA 0.194 4.540 4.350 -0.006 0.000 0.249 37 T C 0.957 175.595 174.700 -0.103 0.000 1.099 37 T CA 0.646 62.491 62.100 -0.426 0.000 0.988 37 T CB 0.017 68.615 68.868 -0.450 0.000 0.999 37 T HN 0.590 nan 8.240 nan 0.000 0.550 38 E N 0.876 120.996 120.200 -0.134 0.000 2.427 38 E HA 0.304 4.650 4.350 -0.006 0.000 0.196 38 E C 0.867 177.438 176.600 -0.049 0.000 1.028 38 E CA 0.190 56.554 56.400 -0.061 0.000 0.864 38 E CB 0.196 29.858 29.700 -0.063 0.000 0.813 38 E HN 0.728 nan 8.360 nan 0.000 0.514 39 A N 1.337 124.108 122.820 -0.081 0.000 2.430 39 A HA 0.535 4.851 4.320 -0.006 0.000 0.300 39 A C -2.649 174.928 177.584 -0.012 0.000 1.124 39 A CA -1.760 50.239 52.037 -0.064 0.000 0.766 39 A CB 0.699 19.634 19.000 -0.108 0.000 1.328 39 A HN -0.195 nan 8.150 nan 0.000 0.424 40 P HA 0.254 nan 4.420 nan 0.000 0.261 40 P C -1.276 175.943 177.300 -0.135 0.000 1.173 40 P CA 1.092 64.099 63.100 -0.156 0.000 0.760 40 P CB -0.217 31.386 31.700 -0.162 0.000 0.783 41 Y N 0.370 120.548 120.300 -0.203 0.000 2.615 41 Y HA 0.753 5.295 4.550 -0.014 0.000 0.341 41 Y C -0.441 175.325 175.900 -0.224 0.000 1.089 41 Y CA -1.488 56.474 58.100 -0.231 0.000 1.049 41 Y CB 1.561 39.878 38.460 -0.239 0.000 1.296 41 Y HN 0.166 nan 8.280 nan 0.000 0.470 42 R N 0.887 121.345 120.500 -0.070 0.000 2.854 42 R HA 0.805 5.141 4.340 -0.006 0.000 0.271 42 R C -1.691 174.682 176.300 0.121 0.000 0.994 42 R CA -1.383 54.641 56.100 -0.127 0.000 0.945 42 R CB 2.775 32.712 30.300 -0.605 0.000 1.194 42 R HN 0.565 nan 8.270 nan 0.000 0.476 43 V N 2.650 122.692 119.914 0.212 0.000 2.435 43 V HA 0.338 4.454 4.120 -0.006 0.000 0.290 43 V C -0.719 175.582 176.094 0.344 0.000 1.030 43 V CA -0.838 61.596 62.300 0.223 0.000 0.881 43 V CB 1.528 33.448 31.823 0.161 0.000 0.983 43 V HN 0.458 nan 8.190 nan 0.000 0.445 44 L N 4.802 126.188 121.223 0.272 0.000 2.296 44 L HA 0.852 5.188 4.340 -0.006 0.000 0.286 44 L C 0.584 177.523 176.870 0.115 0.000 1.023 44 L CA 0.622 55.592 54.840 0.217 0.000 0.812 44 L CB 1.176 43.352 42.059 0.195 0.000 1.223 44 L HN 0.673 nan 8.230 nan 0.000 0.421 45 G N 2.707 111.548 108.800 0.069 0.000 3.286 45 G HA2 -0.011 3.945 3.960 -0.006 0.000 0.173 45 G HA3 -0.011 3.945 3.960 -0.006 0.000 0.173 45 G C 0.351 175.278 174.900 0.045 0.000 1.704 45 G CA 0.104 45.238 45.100 0.056 0.000 1.041 45 G HN 0.653 nan 8.290 nan 0.000 0.561 46 N N 0.034 118.748 118.700 0.024 0.000 2.461 46 N HA 0.159 4.895 4.740 -0.006 0.000 0.188 46 N C 1.469 176.969 175.510 -0.017 0.000 1.134 46 N CA 1.190 54.250 53.050 0.016 0.000 0.878 46 N CB -0.063 38.430 38.487 0.009 0.000 0.972 46 N HN 0.861 nan 8.380 nan 0.000 0.456 47 G N -0.395 108.369 108.800 -0.059 0.000 2.198 47 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.260 47 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.260 47 G C 0.818 175.627 174.900 -0.151 0.000 1.025 47 G CA 0.854 45.873 45.100 -0.136 0.000 0.769 47 G HN 0.545 nan 8.290 nan 0.000 0.507 48 S N -1.599 114.037 115.700 -0.107 0.000 2.548 48 S HA 0.165 4.632 4.470 -0.006 0.000 0.215 48 S C 1.177 175.724 174.600 -0.087 0.000 0.976 48 S CA 0.744 58.894 58.200 -0.084 0.000 0.908 48 S CB 0.125 63.308 63.200 -0.029 0.000 0.781 48 S HN 0.540 nan 8.310 nan 0.000 0.519 49 N N 0.547 119.177 118.700 -0.117 0.000 2.200 49 N HA 0.294 5.030 4.740 -0.006 0.000 0.224 49 N C -0.830 174.567 175.510 -0.188 0.000 1.179 49 N CA -0.094 52.916 53.050 -0.067 0.000 0.877 49 N CB 0.416 38.907 38.487 0.006 0.000 1.072 49 N HN 0.358 nan 8.380 nan 0.000 0.519 50 L N 2.042 123.046 121.223 -0.364 0.000 2.295 50 L HA 0.406 4.742 4.340 -0.006 0.000 0.285 50 L C -0.623 175.929 176.870 -0.530 0.000 1.035 50 L CA -0.819 53.726 54.840 -0.491 0.000 0.806 50 L CB 1.873 43.509 42.059 -0.704 0.000 1.214 50 L HN 0.009 nan 8.230 nan 0.000 0.426 51 L N 5.375 126.342 121.223 -0.427 0.000 2.283 51 L HA 0.430 4.766 4.340 -0.006 0.000 0.281 51 L C -0.550 176.214 176.870 -0.176 0.000 1.033 51 L CA -0.193 54.426 54.840 -0.369 0.000 0.848 51 L CB 1.260 43.161 42.059 -0.263 0.000 1.226 51 L HN 0.232 nan 8.230 nan 0.000 0.429 52 V N 6.183 126.003 119.914 -0.155 0.000 2.407 52 V HA 0.340 4.456 4.120 -0.006 0.000 0.278 52 V C 0.700 176.804 176.094 0.017 0.000 1.037 52 V CA -0.707 61.589 62.300 -0.006 0.000 0.900 52 V CB 1.264 33.096 31.823 0.015 0.000 0.983 52 V HN 0.612 nan 8.190 nan 0.000 0.459 53 L N 3.102 124.365 121.223 0.067 0.000 2.472 53 L HA 0.229 4.566 4.340 -0.006 0.000 0.260 53 L C 1.355 178.252 176.870 0.045 0.000 1.209 53 L CA -0.359 54.511 54.840 0.050 0.000 0.817 53 L CB 0.324 42.420 42.059 0.062 0.000 1.106 53 L HN 0.631 nan 8.230 nan 0.000 0.479 54 D N 0.441 120.861 120.400 0.034 0.000 2.264 54 D HA -0.146 4.490 4.640 -0.006 0.000 0.208 54 D C 1.639 177.959 176.300 0.035 0.000 0.966 54 D CA 0.971 54.989 54.000 0.030 0.000 0.864 54 D CB 0.189 41.004 40.800 0.024 0.000 0.933 54 D HN 0.584 nan 8.370 nan 0.000 0.499 55 E N 1.190 121.412 120.200 0.038 0.000 2.481 55 E HA 0.073 4.419 4.350 -0.006 0.000 0.195 55 E C 1.266 177.891 176.600 0.041 0.000 1.047 55 E CA 0.694 57.114 56.400 0.035 0.000 0.867 55 E CB -0.082 29.635 29.700 0.029 0.000 0.858 55 E HN 0.104 nan 8.360 nan 0.000 0.513 56 G N 0.950 109.785 108.800 0.059 0.000 2.601 56 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.252 56 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.252 56 G C -0.043 174.896 174.900 0.066 0.000 1.294 56 G CA 0.841 45.987 45.100 0.077 0.000 0.912 56 G HN 0.878 nan 8.290 nan 0.000 0.574 57 V N -3.284 116.659 119.914 0.048 0.000 2.876 57 V HA 0.850 4.966 4.120 -0.006 0.000 0.312 57 V C -1.396 174.678 176.094 -0.032 0.000 1.085 57 V CA -0.573 61.716 62.300 -0.019 0.000 0.945 57 V CB 2.163 33.926 31.823 -0.100 0.000 1.017 57 V HN 0.849 nan 8.190 nan 0.000 0.428 58 P HA 0.232 nan 4.420 nan 0.000 0.239 58 P C 0.227 177.495 177.300 -0.054 0.000 1.188 58 P CA 0.333 63.408 63.100 -0.041 0.000 0.794 58 P CB 0.539 32.212 31.700 -0.044 0.000 0.937 59 E N 0.548 120.685 120.200 -0.106 0.000 2.371 59 E HA 0.218 4.564 4.350 -0.006 0.000 0.257 59 E C 0.303 176.856 176.600 -0.078 0.000 1.134 59 E CA -0.363 55.964 56.400 -0.123 0.000 0.919 59 E CB 0.307 29.881 29.700 -0.210 0.000 1.025 59 E HN 0.016 nan 8.360 nan 0.000 0.438 60 R N 0.450 120.893 120.500 -0.096 0.000 2.449 60 R HA 0.154 4.491 4.340 -0.006 0.000 0.296 60 R C -0.777 175.490 176.300 -0.056 0.000 1.047 60 R CA -0.144 55.889 56.100 -0.111 0.000 1.018 60 R CB 0.244 30.238 30.300 -0.510 0.000 0.962 60 R HN 0.181 nan 8.270 nan 0.000 0.428 61 V N 6.272 126.223 119.914 0.062 0.000 2.347 61 V HA 0.283 4.399 4.120 -0.006 0.000 0.280 61 V C 0.337 176.504 176.094 0.121 0.000 1.021 61 V CA -0.476 61.869 62.300 0.075 0.000 0.847 61 V CB 1.155 33.042 31.823 0.107 0.000 0.990 61 V HN 0.603 nan 8.190 nan 0.000 0.444 62 I N 5.834 126.455 120.570 0.085 0.000 2.331 62 I HA 0.492 4.658 4.170 -0.006 0.000 0.292 62 I C 0.387 176.544 176.117 0.068 0.000 0.998 62 I CA -0.379 60.958 61.300 0.062 0.000 1.267 62 I CB 1.085 39.046 38.000 -0.064 0.000 1.386 62 I HN 0.455 nan 8.210 nan 0.000 0.476 63 R N 6.447 126.991 120.500 0.073 0.000 2.514 63 R HA 0.613 4.949 4.340 -0.006 0.000 0.301 63 R C -1.177 175.153 176.300 0.050 0.000 0.962 63 R CA -0.900 55.242 56.100 0.069 0.000 0.882 63 R CB 1.937 32.291 30.300 0.089 0.000 1.143 63 R HN 0.515 nan 8.270 nan 0.000 0.452 64 L N 2.898 124.140 121.223 0.033 0.000 2.257 64 L HA 0.555 4.891 4.340 -0.006 0.000 0.290 64 L C 0.215 177.196 176.870 0.185 0.000 1.044 64 L CA -0.232 54.630 54.840 0.036 0.000 0.810 64 L CB 1.331 43.325 42.059 -0.108 0.000 1.193 64 L HN 0.755 nan 8.230 nan 0.000 0.425 65 A N 2.363 125.345 122.820 0.270 0.000 2.985 65 A HA 0.955 5.271 4.320 -0.006 0.000 0.248 65 A C 0.575 178.300 177.584 0.236 0.000 1.195 65 A CA 0.010 52.181 52.037 0.224 0.000 0.798 65 A CB 0.191 19.284 19.000 0.154 0.000 1.376 65 A HN 0.830 nan 8.150 nan 0.000 0.574 66 G N 0.268 109.144 108.800 0.126 0.000 2.651 66 G HA2 -0.411 3.545 3.960 -0.006 0.000 0.315 66 G HA3 -0.411 3.545 3.960 -0.006 0.000 0.315 66 G C 0.955 175.838 174.900 -0.029 0.000 1.258 66 G CA 1.809 46.935 45.100 0.043 0.000 1.002 66 G HN 1.760 nan 8.290 nan 0.000 0.551 67 E N 0.357 120.437 120.200 -0.200 0.000 2.265 67 E HA 0.013 4.359 4.350 -0.006 0.000 0.196 67 E C 2.153 178.562 176.600 -0.318 0.000 0.996 67 E CA 1.717 57.921 56.400 -0.327 0.000 0.832 67 E CB -0.312 29.080 29.700 -0.514 0.000 0.756 67 E HN 0.592 nan 8.360 nan 0.000 0.491 68 F N 0.915 120.891 119.950 0.044 0.000 2.802 68 F HA 0.117 4.643 4.527 -0.001 0.000 0.300 68 F C 2.026 177.884 175.800 0.098 0.000 1.168 68 F CA 0.456 58.497 58.000 0.069 0.000 1.433 68 F CB 0.167 39.206 39.000 0.065 0.000 1.115 68 F HN -0.009 nan 8.300 nan 0.000 0.582 69 Q N -0.164 119.760 119.800 0.207 0.000 2.247 69 Q HA 0.082 4.418 4.340 -0.006 0.000 0.211 69 Q C 0.677 176.810 176.000 0.222 0.000 0.861 69 Q CA -0.027 55.895 55.803 0.198 0.000 0.949 69 Q CB 0.633 29.468 28.738 0.162 0.000 1.115 69 Q HN 0.297 nan 8.270 nan 0.000 0.507 70 T N -1.149 113.502 114.554 0.161 0.000 2.918 70 T HA 0.474 4.820 4.350 -0.006 0.000 0.283 70 T C -0.435 174.405 174.700 0.233 0.000 1.001 70 T CA -0.565 61.616 62.100 0.134 0.000 1.041 70 T CB 0.896 69.766 68.868 0.004 0.000 1.028 70 T HN 0.195 nan 8.240 nan 0.000 0.511 71 Y N -1.323 119.014 120.300 0.062 0.000 2.581 71 Y HA 0.730 5.280 4.550 0.001 0.000 0.337 71 Y C -1.791 174.146 175.900 0.063 0.000 1.108 71 Y CA -1.357 56.791 58.100 0.079 0.000 1.033 71 Y CB 1.624 40.129 38.460 0.074 0.000 1.318 71 Y HN 0.662 nan 8.280 nan 0.000 0.459 72 D N 2.741 123.239 120.400 0.163 0.000 2.686 72 D HA 0.282 4.919 4.640 -0.006 0.000 0.249 72 D C 0.125 176.516 176.300 0.152 0.000 1.260 72 D CA -0.520 53.530 54.000 0.082 0.000 0.910 72 D CB 2.121 42.945 40.800 0.041 0.000 1.323 72 D HN 0.841 nan 8.370 nan 0.000 0.561 73 L N 2.655 123.982 121.223 0.172 0.000 2.187 73 L HA -0.111 4.225 4.340 -0.006 0.000 0.213 73 L C 1.781 178.674 176.870 0.038 0.000 1.100 73 L CA 1.119 56.028 54.840 0.114 0.000 0.765 73 L CB -0.023 42.096 42.059 0.100 0.000 0.904 73 L HN 0.253 nan 8.230 nan 0.000 0.437 74 K N -0.694 119.720 120.400 0.022 0.000 2.397 74 K HA 0.203 4.519 4.320 -0.006 0.000 0.202 74 K C 0.696 177.270 176.600 -0.044 0.000 1.022 74 K CA 0.047 56.326 56.287 -0.014 0.000 1.141 74 K CB 0.834 33.330 32.500 -0.006 0.000 0.857 74 K HN 0.307 nan 8.250 nan 0.000 0.514 75 G N 0.132 108.908 108.800 -0.039 0.000 3.187 75 G HA2 0.230 4.186 3.960 -0.006 0.000 0.175 75 G HA3 0.230 4.186 3.960 -0.006 0.000 0.175 75 G C -1.626 173.191 174.900 -0.138 0.000 1.112 75 G CA -0.819 44.230 45.100 -0.085 0.000 0.821 75 G HN 0.107 nan 8.290 nan 0.000 0.636 76 W N 0.132 121.463 121.300 0.052 0.000 2.261 76 W HA 0.547 5.199 4.660 -0.013 0.000 0.323 76 W C -0.295 176.285 176.519 0.102 0.000 1.243 76 W CA -0.204 57.184 57.345 0.071 0.000 1.210 76 W CB 1.649 31.138 29.460 0.049 0.000 1.149 76 W HN 0.104 nan 8.180 nan 0.000 0.562 77 V N 3.775 123.918 119.914 0.381 0.000 2.407 77 V HA 0.489 4.605 4.120 -0.006 0.000 0.291 77 V C 0.614 176.902 176.094 0.324 0.000 1.018 77 V CA -1.043 61.445 62.300 0.314 0.000 0.842 77 V CB 0.909 32.856 31.823 0.208 0.000 0.996 77 V HN 0.698 nan 8.190 nan 0.000 0.426 78 G N 3.026 112.008 108.800 0.302 0.000 2.432 78 G HA2 0.377 4.333 3.960 -0.006 0.000 0.239 78 G HA3 0.377 4.333 3.960 -0.006 0.000 0.239 78 G C 1.032 176.091 174.900 0.264 0.000 1.291 78 G CA 0.273 45.552 45.100 0.297 0.000 0.863 78 G HN 1.068 nan 8.290 nan 0.000 0.560 79 A N 1.679 124.667 122.820 0.279 0.000 2.067 79 A HA 0.136 4.452 4.320 -0.006 0.000 0.219 79 A C 2.403 180.081 177.584 0.156 0.000 1.158 79 A CA 1.743 53.899 52.037 0.199 0.000 0.661 79 A CB -0.211 18.895 19.000 0.176 0.000 0.801 79 A HN 0.985 nan 8.150 nan 0.000 0.452 80 G N -0.883 108.030 108.800 0.189 0.000 2.813 80 G HA2 0.192 4.149 3.960 -0.006 0.000 0.209 80 G HA3 0.192 4.149 3.960 -0.006 0.000 0.209 80 G C 0.621 175.597 174.900 0.126 0.000 1.150 80 G CA 0.666 45.858 45.100 0.153 0.000 0.785 80 G HN 0.377 nan 8.290 nan 0.000 0.535 81 T N 1.391 116.019 114.554 0.123 0.000 2.930 81 T HA 0.265 4.611 4.350 -0.006 0.000 0.306 81 T C 0.382 175.090 174.700 0.012 0.000 1.045 81 T CA -0.138 61.998 62.100 0.060 0.000 1.134 81 T CB 1.486 70.367 68.868 0.021 0.000 0.961 81 T HN -0.036 nan 8.240 nan 0.000 0.545 82 L N 3.832 125.043 121.223 -0.020 0.000 2.360 82 L HA 0.124 4.460 4.340 -0.006 0.000 0.276 82 L C 1.563 178.397 176.870 -0.059 0.000 1.121 82 L CA -0.512 54.313 54.840 -0.025 0.000 0.845 82 L CB 0.555 42.603 42.059 -0.018 0.000 1.143 82 L HN 0.577 nan 8.230 nan 0.000 0.452 83 L N 7.091 128.294 121.223 -0.034 0.000 2.042 83 L HA -0.088 4.248 4.340 -0.006 0.000 0.210 83 L C -0.731 176.108 176.870 -0.051 0.000 1.076 83 L CA 2.106 56.922 54.840 -0.041 0.000 0.749 83 L CB -1.080 40.969 42.059 -0.017 0.000 0.893 83 L HN 0.482 nan 8.230 nan 0.000 0.432 84 P HA -0.172 nan 4.420 nan 0.000 0.218 84 P C 1.874 179.142 177.300 -0.054 0.000 1.148 84 P CA 1.073 64.151 63.100 -0.037 0.000 0.822 84 P CB -0.085 31.601 31.700 -0.024 0.000 0.784 85 L N -0.847 120.329 121.223 -0.078 0.000 2.027 85 L HA -0.128 4.208 4.340 -0.006 0.000 0.206 85 L C 2.158 178.939 176.870 -0.149 0.000 1.074 85 L CA 1.816 56.591 54.840 -0.109 0.000 0.745 85 L CB -1.384 40.584 42.059 -0.151 0.000 0.898 85 L HN -0.137 nan 8.230 nan 0.000 0.433 86 L N -1.602 119.506 121.223 -0.192 0.000 2.083 86 L HA -0.206 4.130 4.340 -0.006 0.000 0.209 86 L C 2.454 179.273 176.870 -0.085 0.000 1.083 86 L CA 0.993 55.727 54.840 -0.176 0.000 0.752 86 L CB -0.747 41.215 42.059 -0.161 0.000 0.899 86 L HN 0.133 nan 8.230 nan 0.000 0.433 87 V N -0.524 119.351 119.914 -0.065 0.000 2.287 87 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 87 V C 2.604 178.677 176.094 -0.036 0.000 1.053 87 V CA 1.685 63.959 62.300 -0.044 0.000 1.027 87 V CB -0.512 31.288 31.823 -0.039 0.000 0.646 87 V HN 0.499 nan 8.190 nan 0.000 0.447 88 Q N -0.663 119.116 119.800 -0.035 0.000 2.123 88 Q HA -0.130 4.206 4.340 -0.006 0.000 0.199 88 Q C 2.281 178.276 176.000 -0.008 0.000 0.966 88 Q CA 1.051 56.841 55.803 -0.021 0.000 0.845 88 Q CB -0.371 28.357 28.738 -0.017 0.000 0.907 88 Q HN 0.637 nan 8.270 nan 0.000 0.439 89 E N 0.872 121.067 120.200 -0.008 0.000 2.110 89 E HA -0.111 4.235 4.350 -0.006 0.000 0.193 89 E C 1.901 178.518 176.600 0.028 0.000 0.988 89 E CA 1.061 57.479 56.400 0.029 0.000 0.804 89 E CB -0.110 29.625 29.700 0.057 0.000 0.745 89 E HN 0.300 nan 8.360 nan 0.000 0.458 90 A N 1.664 124.489 122.820 0.007 0.000 1.877 90 A HA -0.108 4.208 4.320 -0.006 0.000 0.216 90 A C 2.467 180.052 177.584 0.003 0.000 1.186 90 A CA 2.111 54.152 52.037 0.007 0.000 0.620 90 A CB -0.653 18.343 19.000 -0.007 0.000 0.822 90 A HN 0.274 nan 8.150 nan 0.000 0.443 91 A N -0.150 122.667 122.820 -0.005 0.000 1.883 91 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 91 A C 2.232 179.816 177.584 0.000 0.000 1.186 91 A CA 1.735 53.767 52.037 -0.007 0.000 0.624 91 A CB -0.537 18.455 19.000 -0.014 0.000 0.822 91 A HN 0.557 nan 8.150 nan 0.000 0.444 92 R N -0.741 119.764 120.500 0.007 0.000 2.127 92 R HA -0.093 4.243 4.340 -0.006 0.000 0.238 92 R C 2.099 178.408 176.300 0.015 0.000 1.134 92 R CA 1.202 57.309 56.100 0.013 0.000 0.975 92 R CB -0.368 29.945 30.300 0.022 0.000 0.865 92 R HN 0.511 nan 8.270 nan 0.000 0.447 93 A N -0.035 122.796 122.820 0.019 0.000 2.251 93 A HA 0.218 4.534 4.320 -0.006 0.000 0.209 93 A C 1.252 178.842 177.584 0.010 0.000 1.187 93 A CA 0.602 52.650 52.037 0.019 0.000 0.823 93 A CB -0.001 19.016 19.000 0.028 0.000 0.846 93 A HN 0.418 nan 8.150 nan 0.000 0.486 94 G N -0.697 108.106 108.800 0.006 0.000 2.246 94 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.273 94 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.273 94 G C -0.163 174.738 174.900 0.001 0.000 1.055 94 G CA 0.473 45.574 45.100 0.002 0.000 0.851 94 G HN 0.494 nan 8.290 nan 0.000 0.500 95 L N 0.755 121.979 121.223 0.001 0.000 2.325 95 L HA 0.637 4.973 4.340 -0.006 0.000 0.281 95 L C 0.524 177.391 176.870 -0.005 0.000 1.004 95 L CA -0.653 54.187 54.840 -0.000 0.000 0.823 95 L CB 2.016 44.078 42.059 0.004 0.000 1.236 95 L HN 0.210 nan 8.230 nan 0.000 0.415 96 S N 1.533 117.229 115.700 -0.006 0.000 2.578 96 S HA 0.782 5.248 4.470 -0.006 0.000 0.283 96 S C 0.645 175.240 174.600 -0.009 0.000 1.195 96 S CA 0.536 58.731 58.200 -0.009 0.000 1.050 96 S CB 1.452 64.647 63.200 -0.008 0.000 1.012 96 S HN 0.914 nan 8.310 nan 0.000 0.511 97 G N 2.679 111.472 108.800 -0.011 0.000 2.935 97 G HA2 -0.082 3.874 3.960 -0.006 0.000 0.213 97 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.213 97 G C 0.364 175.257 174.900 -0.012 0.000 0.984 97 G CA 0.072 45.166 45.100 -0.009 0.000 0.790 97 G HN 0.635 nan 8.290 nan 0.000 0.538 98 L N 0.602 121.814 121.223 -0.017 0.000 2.766 98 L HA 0.335 4.671 4.340 -0.006 0.000 0.242 98 L C 2.073 178.928 176.870 -0.025 0.000 1.136 98 L CA 0.177 55.005 54.840 -0.020 0.000 0.933 98 L CB 0.367 42.411 42.059 -0.025 0.000 1.241 98 L HN 0.068 nan 8.230 nan 0.000 0.522 99 E N 1.288 121.468 120.200 -0.033 0.000 2.118 99 E HA -0.162 4.184 4.350 -0.006 0.000 0.195 99 E C 2.188 178.742 176.600 -0.076 0.000 0.992 99 E CA 1.410 57.772 56.400 -0.064 0.000 0.804 99 E CB -0.287 29.362 29.700 -0.085 0.000 0.741 99 E HN 0.433 nan 8.360 nan 0.000 0.458 100 G N 0.040 108.828 108.800 -0.019 0.000 2.776 100 G HA2 -0.108 3.848 3.960 -0.006 0.000 0.209 100 G HA3 -0.108 3.848 3.960 -0.006 0.000 0.209 100 G C 1.031 175.977 174.900 0.076 0.000 1.145 100 G CA 0.215 45.354 45.100 0.065 0.000 0.791 100 G HN 0.167 nan 8.290 nan 0.000 0.530 101 L N -0.039 121.196 121.223 0.020 0.000 2.640 101 L HA 0.354 4.690 4.340 -0.006 0.000 0.230 101 L C 0.656 177.529 176.870 0.006 0.000 1.123 101 L CA -0.675 54.175 54.840 0.016 0.000 0.900 101 L CB 0.062 42.119 42.059 -0.004 0.000 1.146 101 L HN 0.084 nan 8.230 nan 0.000 0.484 102 L N 1.502 122.719 121.223 -0.010 0.000 2.525 102 L HA 0.266 4.602 4.340 -0.006 0.000 0.278 102 L C 1.208 178.082 176.870 0.008 0.000 1.218 102 L CA 1.418 56.248 54.840 -0.017 0.000 0.878 102 L CB 0.447 42.477 42.059 -0.049 0.000 1.127 102 L HN 0.335 nan 8.230 nan 0.000 0.492 103 G N 4.216 113.020 108.800 0.007 0.000 2.175 103 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.244 103 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.244 103 G C 0.205 175.126 174.900 0.035 0.000 0.982 103 G CA 0.164 45.278 45.100 0.022 0.000 0.641 103 G HN 0.603 nan 8.290 nan 0.000 0.527 104 I N 2.499 123.085 120.570 0.026 0.000 2.306 104 I HA 0.284 4.450 4.170 -0.006 0.000 0.288 104 I C -1.750 174.376 176.117 0.015 0.000 1.036 104 I CA -2.166 59.150 61.300 0.026 0.000 1.221 104 I CB 1.609 39.620 38.000 0.018 0.000 1.385 104 I HN -0.107 nan 8.210 nan 0.000 0.472 105 P HA 0.239 nan 4.420 nan 0.000 0.212 105 P C -0.367 176.936 177.300 0.005 0.000 1.816 105 P CA -0.025 63.080 63.100 0.008 0.000 0.944 105 P CB 0.243 31.950 31.700 0.011 0.000 1.896 106 A N 1.426 124.249 122.820 0.006 0.000 2.306 106 A HA 0.457 4.773 4.320 -0.006 0.000 0.330 106 A C 0.260 177.852 177.584 0.014 0.000 1.146 106 A CA -0.652 51.391 52.037 0.009 0.000 0.827 106 A CB 0.863 19.870 19.000 0.012 0.000 1.178 106 A HN 0.255 nan 8.150 nan 0.000 0.490 107 Q N 0.163 119.979 119.800 0.025 0.000 2.368 107 Q HA 0.229 4.565 4.340 -0.006 0.000 0.237 107 Q C 1.131 177.159 176.000 0.046 0.000 0.987 107 Q CA -0.476 55.351 55.803 0.039 0.000 0.896 107 Q CB 1.226 29.997 28.738 0.056 0.000 1.241 107 Q HN 0.540 nan 8.270 nan 0.000 0.485 108 V N 1.938 121.884 119.914 0.054 0.000 2.282 108 V HA -0.298 3.818 4.120 -0.006 0.000 0.249 108 V C 1.870 178.020 176.094 0.093 0.000 1.057 108 V CA 2.510 64.852 62.300 0.069 0.000 1.032 108 V CB -0.983 30.893 31.823 0.089 0.000 0.645 108 V HN 1.100 nan 8.190 nan 0.000 0.447 109 G N -0.417 108.444 108.800 0.102 0.000 2.418 109 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.217 109 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.217 109 G C 1.602 176.563 174.900 0.101 0.000 1.158 109 G CA 0.906 46.073 45.100 0.112 0.000 0.771 109 G HN 0.607 nan 8.290 nan 0.000 0.545 110 G N 0.942 109.790 108.800 0.079 0.000 2.408 110 G HA2 0.094 4.050 3.960 -0.006 0.000 0.217 110 G HA3 0.094 4.050 3.960 -0.006 0.000 0.217 110 G C 2.009 176.947 174.900 0.063 0.000 1.150 110 G CA 1.411 46.550 45.100 0.066 0.000 0.776 110 G HN 0.619 nan 8.290 nan 0.000 0.542 111 A N 0.119 122.972 122.820 0.056 0.000 1.930 111 A HA 0.130 4.446 4.320 -0.006 0.000 0.217 111 A C 2.579 180.203 177.584 0.068 0.000 1.175 111 A CA 1.680 53.742 52.037 0.041 0.000 0.627 111 A CB -0.467 18.547 19.000 0.023 0.000 0.815 111 A HN 0.233 nan 8.150 nan 0.000 0.443 112 V N 0.205 120.189 119.914 0.117 0.000 2.270 112 V HA -0.228 3.888 4.120 -0.006 0.000 0.245 112 V C 2.547 178.803 176.094 0.269 0.000 1.043 112 V CA 2.386 64.817 62.300 0.219 0.000 1.014 112 V CB -0.627 31.341 31.823 0.242 0.000 0.645 112 V HN 0.642 nan 8.190 nan 0.000 0.447 113 K N 0.080 120.581 120.400 0.169 0.000 2.063 113 K HA -0.147 4.169 4.320 -0.006 0.000 0.208 113 K C 1.624 178.304 176.600 0.134 0.000 1.048 113 K CA 1.758 58.125 56.287 0.133 0.000 0.928 113 K CB -0.169 32.392 32.500 0.102 0.000 0.713 113 K HN 0.260 nan 8.250 nan 0.000 0.442 114 M N 0.907 120.572 119.600 0.108 0.000 2.475 114 M HA 0.124 4.601 4.480 -0.006 0.000 0.261 114 M C -0.016 176.310 176.300 0.043 0.000 1.177 114 M CA -0.110 55.230 55.300 0.068 0.000 0.979 114 M CB -0.815 31.805 32.600 0.034 0.000 1.482 114 M HN 0.159 nan 8.290 nan 0.000 0.484 115 N N 2.654 121.415 118.700 0.101 0.000 2.700 115 N HA -0.173 4.563 4.740 -0.006 0.000 0.265 115 N C -0.403 175.046 175.510 -0.101 0.000 0.975 115 N CA 0.737 53.782 53.050 -0.009 0.000 0.800 115 N CB -0.459 38.050 38.487 0.035 0.000 0.908 115 N HN 0.486 nan 8.380 nan 0.000 0.551 116 A N 0.137 122.916 122.820 -0.070 0.000 2.498 116 A HA 0.593 4.909 4.320 -0.006 0.000 0.239 116 A C 1.160 178.687 177.584 -0.094 0.000 1.068 116 A CA 0.763 52.752 52.037 -0.079 0.000 0.766 116 A CB 0.434 19.414 19.000 -0.034 0.000 1.003 116 A HN 0.904 nan 8.150 nan 0.000 0.497 117 G N -0.323 108.417 108.800 -0.100 0.000 2.550 117 G HA2 0.701 4.657 3.960 -0.006 0.000 0.293 117 G HA3 0.701 4.657 3.960 -0.006 0.000 0.293 117 G C -0.560 174.333 174.900 -0.013 0.000 1.402 117 G CA 0.278 45.341 45.100 -0.061 0.000 0.784 117 G HN 1.565 nan 8.290 nan 0.000 0.482 118 T N -3.095 111.489 114.554 0.050 0.000 2.716 118 T HA 0.497 4.843 4.350 -0.006 0.000 0.286 118 T C 1.386 176.095 174.700 0.015 0.000 1.052 118 T CA 0.010 62.163 62.100 0.087 0.000 1.024 118 T CB 1.608 70.622 68.868 0.243 0.000 1.349 118 T HN 0.937 nan 8.240 nan 0.000 0.525 119 R N -0.347 120.059 120.500 -0.157 0.000 2.293 119 R HA 0.073 4.410 4.340 -0.006 0.000 0.219 119 R C 1.121 177.202 176.300 -0.366 0.000 1.091 119 R CA 1.408 57.318 56.100 -0.317 0.000 1.004 119 R CB -0.854 29.145 30.300 -0.502 0.000 0.865 119 R HN 0.569 nan 8.270 nan 0.000 0.469 120 F N 0.591 120.560 119.950 0.031 0.000 2.387 120 F HA 0.370 4.890 4.527 -0.012 0.000 0.294 120 F C 1.359 177.165 175.800 0.009 0.000 1.093 120 F CA 0.630 58.641 58.000 0.018 0.000 1.420 120 F CB 0.456 39.464 39.000 0.013 0.000 1.086 120 F HN 0.272 nan 8.300 nan 0.000 0.531 121 G N -0.132 108.764 108.800 0.160 0.000 2.338 121 G HA2 0.457 4.413 3.960 -0.006 0.000 0.295 121 G HA3 0.457 4.413 3.960 -0.006 0.000 0.295 121 G C -1.960 172.959 174.900 0.032 0.000 1.461 121 G CA -0.962 44.185 45.100 0.079 0.000 0.817 121 G HN 0.087 nan 8.290 nan 0.000 0.556 122 E N -0.276 119.911 120.200 -0.022 0.000 2.392 122 E HA 0.567 4.913 4.350 -0.006 0.000 0.269 122 E C 1.095 177.622 176.600 -0.122 0.000 0.924 122 E CA -1.128 55.225 56.400 -0.079 0.000 0.784 122 E CB 1.973 31.605 29.700 -0.114 0.000 1.292 122 E HN 0.380 nan 8.360 nan 0.000 0.447 123 M N 1.748 121.256 119.600 -0.154 0.000 2.106 123 M HA -0.164 4.312 4.480 -0.006 0.000 0.259 123 M C 1.919 178.057 176.300 -0.269 0.000 1.068 123 M CA 2.681 57.881 55.300 -0.167 0.000 1.100 123 M CB -0.724 31.794 32.600 -0.136 0.000 1.351 123 M HN 0.809 nan 8.290 nan 0.000 0.404 124 A N -0.221 122.298 122.820 -0.501 0.000 1.940 124 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 124 A C 1.827 179.253 177.584 -0.264 0.000 1.176 124 A CA 2.170 53.810 52.037 -0.661 0.000 0.631 124 A CB -1.164 17.257 19.000 -0.965 0.000 0.814 124 A HN 0.620 nan 8.150 nan 0.000 0.446 125 D N -0.032 120.265 120.400 -0.171 0.000 2.218 125 D HA -0.032 4.604 4.640 -0.006 0.000 0.204 125 D C 1.651 177.918 176.300 -0.055 0.000 0.976 125 D CA 1.435 55.389 54.000 -0.078 0.000 0.853 125 D CB -0.205 40.567 40.800 -0.046 0.000 0.939 125 D HN 0.487 nan 8.370 nan 0.000 0.481 126 A N -0.100 122.679 122.820 -0.068 0.000 2.423 126 A HA 0.271 4.588 4.320 -0.006 0.000 0.246 126 A C 0.624 178.189 177.584 -0.031 0.000 1.278 126 A CA -0.214 51.798 52.037 -0.041 0.000 0.903 126 A CB 0.022 19.000 19.000 -0.037 0.000 0.997 126 A HN 0.080 nan 8.150 nan 0.000 0.510 127 L N -0.445 120.761 121.223 -0.028 0.000 2.317 127 L HA 0.396 4.732 4.340 -0.006 0.000 0.281 127 L C 0.819 177.700 176.870 0.020 0.000 1.024 127 L CA -0.322 54.524 54.840 0.010 0.000 0.810 127 L CB 1.742 43.832 42.059 0.053 0.000 1.240 127 L HN 0.333 nan 8.230 nan 0.000 0.427 128 E N 1.768 121.968 120.200 0.001 0.000 2.244 128 E HA 0.320 4.666 4.350 -0.006 0.000 0.196 128 E C -0.090 176.525 176.600 0.026 0.000 0.939 128 E CA 0.098 56.495 56.400 -0.005 0.000 0.884 128 E CB 1.069 30.732 29.700 -0.063 0.000 0.850 128 E HN 0.675 nan 8.360 nan 0.000 0.481 129 A N 0.504 123.338 122.820 0.022 0.000 2.604 129 A HA 0.592 4.908 4.320 -0.006 0.000 0.295 129 A C -1.481 176.236 177.584 0.221 0.000 1.067 129 A CA -0.558 51.547 52.037 0.114 0.000 0.683 129 A CB 1.850 20.880 19.000 0.049 0.000 1.281 129 A HN -0.041 nan 8.150 nan 0.000 0.407 130 V N 1.266 121.400 119.914 0.366 0.000 2.569 130 V HA 0.417 4.533 4.120 -0.006 0.000 0.301 130 V C -0.233 176.165 176.094 0.506 0.000 1.044 130 V CA -0.479 62.078 62.300 0.429 0.000 0.874 130 V CB 1.649 33.690 31.823 0.362 0.000 1.002 130 V HN 0.963 nan 8.190 nan 0.000 0.424 131 E N 3.464 123.972 120.200 0.514 0.000 2.229 131 E HA 0.597 4.943 4.350 -0.006 0.000 0.283 131 E C -1.441 175.415 176.600 0.427 0.000 1.030 131 E CA -0.314 56.332 56.400 0.409 0.000 0.836 131 E CB 1.607 31.440 29.700 0.222 0.000 1.068 131 E HN 0.510 nan 8.360 nan 0.000 0.401 132 V N 5.760 125.966 119.914 0.488 0.000 2.588 132 V HA 0.294 4.411 4.120 -0.006 0.000 0.304 132 V C -0.722 175.622 176.094 0.418 0.000 1.042 132 V CA -0.842 61.729 62.300 0.451 0.000 0.877 132 V CB 1.325 33.419 31.823 0.450 0.000 0.996 132 V HN 0.626 nan 8.190 nan 0.000 0.425 133 F N 6.300 126.305 119.950 0.091 0.000 2.405 133 F HA 0.737 5.258 4.527 -0.010 0.000 0.355 133 F C 0.088 175.882 175.800 -0.010 0.000 1.121 133 F CA 0.178 58.039 58.000 -0.231 0.000 1.112 133 F CB 0.340 39.012 39.000 -0.548 0.000 1.126 133 F HN 0.812 nan 8.300 nan 0.000 0.481 134 H N 2.658 121.372 119.070 -0.593 0.000 3.064 134 H HA 0.334 4.886 4.556 -0.007 0.000 0.352 134 H C -0.904 174.170 175.328 -0.423 0.000 1.260 134 H CA -1.262 54.565 56.048 -0.367 0.000 1.160 134 H CB 1.033 30.745 29.762 -0.083 0.000 1.879 134 H HN 0.500 nan 8.280 nan 0.000 0.544 135 D N 1.603 121.877 120.400 -0.210 0.000 2.751 135 D HA -0.191 4.445 4.640 -0.006 0.000 0.233 135 D C 1.251 177.344 176.300 -0.345 0.000 1.149 135 D CA 2.030 55.916 54.000 -0.189 0.000 0.682 135 D CB -1.471 39.286 40.800 -0.071 0.000 1.068 135 D HN 1.468 nan 8.370 nan 0.000 0.429 136 G N -1.472 106.983 108.800 -0.575 0.000 2.168 136 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.263 136 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.263 136 G C 0.311 174.831 174.900 -0.633 0.000 0.977 136 G CA 0.797 45.602 45.100 -0.492 0.000 0.659 136 G HN 1.355 nan 8.290 nan 0.000 0.533 137 A N -1.075 121.121 122.820 -1.039 0.000 2.556 137 A HA 0.852 5.168 4.320 -0.006 0.000 0.294 137 A C -0.764 176.223 177.584 -0.996 0.000 1.091 137 A CA -0.830 50.761 52.037 -0.743 0.000 0.704 137 A CB 1.056 19.753 19.000 -0.505 0.000 1.300 137 A HN 0.660 nan 8.150 nan 0.000 0.406 138 F N 1.765 121.449 119.950 -0.444 0.000 2.404 138 F HA 0.535 5.056 4.527 -0.010 0.000 0.345 138 F C 0.683 176.123 175.800 -0.601 0.000 1.110 138 F CA 0.384 58.215 58.000 -0.281 0.000 1.130 138 F CB 1.245 40.216 39.000 -0.048 0.000 1.129 138 F HN 0.441 nan 8.300 nan 0.000 0.500 139 H N 1.651 120.800 119.070 0.133 0.000 2.768 139 H HA 0.517 5.069 4.556 -0.008 0.000 0.371 139 H C -1.087 174.227 175.328 -0.024 0.000 1.151 139 H CA -0.820 55.213 56.048 -0.025 0.000 1.165 139 H CB 2.208 31.905 29.762 -0.108 0.000 1.722 139 H HN 0.272 nan 8.280 nan 0.000 0.543 140 V N 3.513 123.403 119.914 -0.040 0.000 2.398 140 V HA 0.259 4.375 4.120 -0.006 0.000 0.286 140 V C -0.828 175.156 176.094 -0.183 0.000 1.026 140 V CA -0.538 61.790 62.300 0.046 0.000 0.868 140 V CB 0.596 32.513 31.823 0.157 0.000 0.982 140 V HN 0.548 nan 8.190 nan 0.000 0.443 141 Y N 1.945 122.382 120.300 0.229 0.000 2.524 141 Y HA 0.550 5.097 4.550 -0.004 0.000 0.344 141 Y C 0.453 176.452 175.900 0.164 0.000 1.012 141 Y CA -0.639 57.561 58.100 0.167 0.000 1.068 141 Y CB 1.581 40.121 38.460 0.134 0.000 1.249 141 Y HN 0.551 nan 8.280 nan 0.000 0.468 142 C N 3.966 123.440 119.300 0.290 0.000 2.520 142 C HA 0.174 4.630 4.460 -0.006 0.000 0.376 142 C C -0.802 174.336 174.990 0.248 0.000 1.268 142 C CA -0.992 58.160 59.018 0.224 0.000 2.414 142 C CB 1.011 28.847 27.740 0.161 0.000 2.521 142 C HN 0.676 nan 8.230 nan 0.000 0.618 143 P HA -0.167 nan 4.420 nan 0.000 0.218 143 P C 1.178 178.669 177.300 0.319 0.000 1.148 143 P CA 1.533 64.870 63.100 0.396 0.000 0.822 143 P CB -0.065 31.863 31.700 0.380 0.000 0.784 144 E N 0.928 121.257 120.200 0.215 0.000 2.401 144 E HA -0.181 4.165 4.350 -0.006 0.000 0.199 144 E C 1.105 177.761 176.600 0.095 0.000 1.023 144 E CA 0.972 57.466 56.400 0.157 0.000 0.859 144 E CB -0.722 29.051 29.700 0.121 0.000 0.780 144 E HN 0.416 nan 8.360 nan 0.000 0.523 145 E N 0.335 120.588 120.200 0.088 0.000 2.479 145 E HA 0.151 4.497 4.350 -0.006 0.000 0.193 145 E C 1.302 177.825 176.600 -0.129 0.000 1.049 145 E CA -0.050 56.374 56.400 0.041 0.000 0.870 145 E CB 0.245 30.059 29.700 0.189 0.000 0.944 145 E HN 0.262 nan 8.360 nan 0.000 0.492 146 L N -0.111 120.967 121.223 -0.243 0.000 2.769 146 L HA 0.282 4.618 4.340 -0.006 0.000 0.240 146 L C 0.891 177.438 176.870 -0.538 0.000 1.163 146 L CA -0.175 54.357 54.840 -0.514 0.000 0.962 146 L CB 0.310 41.905 42.059 -0.774 0.000 1.258 146 L HN 0.127 nan 8.230 nan 0.000 0.513 147 G N 0.625 109.269 108.800 -0.261 0.000 2.323 147 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.292 147 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.292 147 G C -0.035 174.805 174.900 -0.100 0.000 1.040 147 G CA -0.162 44.871 45.100 -0.112 0.000 0.942 147 G HN 0.148 nan 8.290 nan 0.000 0.506 148 F N 0.191 120.163 119.950 0.038 0.000 2.518 148 F HA 0.520 5.034 4.527 -0.021 0.000 0.359 148 F C 1.285 177.107 175.800 0.036 0.000 1.118 148 F CA 0.869 58.889 58.000 0.034 0.000 1.287 148 F CB 1.237 40.256 39.000 0.031 0.000 1.132 148 F HN 0.335 nan 8.300 nan 0.000 0.587 149 G N 1.229 110.190 108.800 0.269 0.000 2.921 149 G HA2 0.300 4.256 3.960 -0.006 0.000 0.291 149 G HA3 0.300 4.256 3.960 -0.006 0.000 0.291 149 G C -1.992 173.019 174.900 0.185 0.000 1.370 149 G CA -0.823 44.390 45.100 0.188 0.000 0.847 149 G HN 0.414 nan 8.290 nan 0.000 0.532 150 Y N 2.161 122.497 120.300 0.060 0.000 2.713 150 Y HA 0.243 4.800 4.550 0.011 0.000 0.341 150 Y C 1.184 177.114 175.900 0.049 0.000 1.167 150 Y CA 0.165 58.289 58.100 0.041 0.000 1.503 150 Y CB 0.264 38.736 38.460 0.020 0.000 1.199 150 Y HN 0.500 nan 8.280 nan 0.000 0.525 151 R N 2.642 122.922 120.500 -0.368 0.000 3.502 151 R HA -0.248 4.088 4.340 -0.006 0.000 0.266 151 R C -0.690 175.601 176.300 -0.016 0.000 1.077 151 R CA 0.897 56.857 56.100 -0.234 0.000 0.718 151 R CB -1.727 28.376 30.300 -0.327 0.000 1.120 151 R HN 0.648 nan 8.270 nan 0.000 0.457 152 K N 0.491 120.934 120.400 0.072 0.000 2.527 152 K HA 0.450 4.766 4.320 -0.006 0.000 0.260 152 K C -0.776 175.941 176.600 0.195 0.000 0.937 152 K CA 0.022 56.379 56.287 0.116 0.000 0.826 152 K CB 2.245 34.806 32.500 0.100 0.000 1.359 152 K HN 0.127 nan 8.250 nan 0.000 0.434 153 S N 0.945 116.716 115.700 0.118 0.000 2.661 153 S HA 0.459 4.925 4.470 -0.006 0.000 0.285 153 S C -1.178 173.423 174.600 0.002 0.000 1.138 153 S CA -0.630 57.560 58.200 -0.016 0.000 0.855 153 S CB 1.566 64.714 63.200 -0.088 0.000 1.136 153 S HN 0.737 nan 8.310 nan 0.000 0.484 154 H N 0.591 119.521 119.070 -0.232 0.000 2.448 154 H HA 0.538 5.088 4.556 -0.009 0.000 0.237 154 H C -0.796 174.377 175.328 -0.260 0.000 1.391 154 H CA -0.584 55.350 56.048 -0.191 0.000 1.477 154 H CB -0.393 29.274 29.762 -0.158 0.000 1.520 154 H HN 0.589 nan 8.280 nan 0.000 0.502 155 L N 2.860 123.887 121.223 -0.326 0.000 2.464 155 L HA 0.278 4.615 4.340 -0.006 0.000 0.264 155 L C -1.538 175.025 176.870 -0.512 0.000 1.199 155 L CA -1.938 52.667 54.840 -0.391 0.000 0.818 155 L CB 0.220 42.139 42.059 -0.233 0.000 1.102 155 L HN 0.458 nan 8.230 nan 0.000 0.473 156 P HA 0.021 nan 4.420 nan 0.000 0.265 156 P C -2.434 174.609 177.300 -0.429 0.000 1.187 156 P CA -0.634 62.086 63.100 -0.633 0.000 0.766 156 P CB -0.275 30.735 31.700 -1.151 0.000 0.820 157 P HA -0.004 nan 4.420 nan 0.000 0.261 157 P C 1.030 178.260 177.300 -0.117 0.000 1.183 157 P CA 1.460 64.441 63.100 -0.198 0.000 0.761 157 P CB -0.032 31.578 31.700 -0.150 0.000 0.785 158 G N 2.369 111.115 108.800 -0.090 0.000 2.168 158 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.263 158 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.263 158 G C 0.652 175.640 174.900 0.146 0.000 0.977 158 G CA -0.136 44.961 45.100 -0.005 0.000 0.659 158 G HN 0.898 nan 8.290 nan 0.000 0.533 159 G N -0.221 108.603 108.800 0.041 0.000 2.340 159 G HA2 0.468 4.424 3.960 -0.006 0.000 0.245 159 G HA3 0.468 4.424 3.960 -0.006 0.000 0.245 159 G C 0.114 175.098 174.900 0.141 0.000 1.294 159 G CA -0.180 44.971 45.100 0.085 0.000 0.896 159 G HN 0.717 nan 8.290 nan 0.000 0.522 160 I N 2.571 123.256 120.570 0.191 0.000 2.355 160 I HA 0.118 4.284 4.170 -0.006 0.000 0.288 160 I C 0.059 176.268 176.117 0.153 0.000 0.999 160 I CA -0.862 60.523 61.300 0.141 0.000 1.163 160 I CB 1.939 39.978 38.000 0.064 0.000 1.316 160 I HN 0.067 nan 8.210 nan 0.000 0.454 161 V N 5.823 125.819 119.914 0.136 0.000 2.485 161 V HA 0.010 4.126 4.120 -0.006 0.000 0.287 161 V C 1.321 177.509 176.094 0.156 0.000 1.022 161 V CA 0.548 62.954 62.300 0.177 0.000 1.067 161 V CB 0.791 32.716 31.823 0.170 0.000 0.967 161 V HN 0.967 nan 8.190 nan 0.000 0.479 162 T N 2.131 116.824 114.554 0.232 0.000 2.978 162 T HA 0.338 4.684 4.350 -0.006 0.000 0.248 162 T C 0.613 175.530 174.700 0.362 0.000 1.018 162 T CA -0.167 62.080 62.100 0.245 0.000 1.026 162 T CB 0.505 69.606 68.868 0.388 0.000 1.032 162 T HN 0.498 nan 8.240 nan 0.000 0.485 163 R N 0.323 121.035 120.500 0.353 0.000 2.664 163 R HA 0.549 4.885 4.340 -0.006 0.000 0.260 163 R C -2.103 174.522 176.300 0.542 0.000 1.062 163 R CA -0.579 55.772 56.100 0.419 0.000 0.902 163 R CB 2.334 32.816 30.300 0.304 0.000 1.258 163 R HN 0.233 nan 8.270 nan 0.000 0.465 164 V N -0.691 119.541 119.914 0.530 0.000 3.130 164 V HA 0.732 4.848 4.120 -0.006 0.000 0.310 164 V C -1.013 175.134 176.094 0.088 0.000 1.158 164 V CA -1.100 61.419 62.300 0.365 0.000 1.029 164 V CB 2.317 34.271 31.823 0.217 0.000 1.057 164 V HN 0.717 nan 8.190 nan 0.000 0.436 165 R N 1.883 122.256 120.500 -0.212 0.000 2.514 165 R HA 0.737 5.073 4.340 -0.006 0.000 0.301 165 R C -1.117 175.099 176.300 -0.141 0.000 0.962 165 R CA -0.698 55.183 56.100 -0.364 0.000 0.882 165 R CB 1.993 31.915 30.300 -0.629 0.000 1.143 165 R HN 0.703 nan 8.270 nan 0.000 0.452 166 L N 2.020 123.183 121.223 -0.101 0.000 2.360 166 L HA 0.420 4.756 4.340 -0.006 0.000 0.271 166 L C 0.305 177.143 176.870 -0.053 0.000 1.057 166 L CA -0.620 54.190 54.840 -0.049 0.000 0.803 166 L CB 1.077 43.122 42.059 -0.023 0.000 1.207 166 L HN 0.397 nan 8.230 nan 0.000 0.445 167 K N 3.713 124.093 120.400 -0.034 0.000 2.299 167 K HA 0.584 4.900 4.320 -0.006 0.000 0.268 167 K C -1.418 175.170 176.600 -0.020 0.000 1.075 167 K CA -0.316 55.954 56.287 -0.027 0.000 0.936 167 K CB 0.377 32.866 32.500 -0.018 0.000 1.228 167 K HN 0.490 nan 8.250 nan 0.000 0.454 168 L N 2.702 123.913 121.223 -0.020 0.000 2.354 168 L HA 0.587 4.923 4.340 -0.006 0.000 0.264 168 L C -0.850 176.014 176.870 -0.010 0.000 1.008 168 L CA -1.230 53.602 54.840 -0.013 0.000 0.819 168 L CB 2.147 44.200 42.059 -0.011 0.000 1.339 168 L HN 0.377 nan 8.230 nan 0.000 0.420 169 K N 0.723 121.119 120.400 -0.006 0.000 2.422 169 K HA 0.357 4.674 4.320 -0.006 0.000 0.251 169 K C -1.125 175.473 176.600 -0.003 0.000 0.933 169 K CA -0.515 55.769 56.287 -0.004 0.000 0.798 169 K CB 1.868 34.366 32.500 -0.002 0.000 1.238 169 K HN 0.426 nan 8.250 nan 0.000 0.428 170 E N 3.089 123.288 120.200 -0.002 0.000 2.366 170 E HA 0.138 4.484 4.350 -0.006 0.000 0.266 170 E C -0.464 176.135 176.600 -0.001 0.000 1.015 170 E CA 0.298 56.697 56.400 -0.001 0.000 0.906 170 E CB 0.779 30.479 29.700 -0.001 0.000 0.979 170 E HN 0.234 nan 8.360 nan 0.000 0.443 171 R N 3.146 123.645 120.500 -0.002 0.000 2.707 171 R HA 0.323 4.659 4.340 -0.006 0.000 0.272 171 R C -2.681 173.617 176.300 -0.003 0.000 1.011 171 R CA -2.259 53.840 56.100 -0.003 0.000 0.893 171 R CB 1.638 31.936 30.300 -0.004 0.000 1.233 171 R HN 0.320 nan 8.270 nan 0.000 0.464 172 P HA -0.051 nan 4.420 nan 0.000 0.262 172 P C 0.145 177.441 177.300 -0.006 0.000 1.182 172 P CA 0.232 63.330 63.100 -0.004 0.000 0.761 172 P CB 0.665 32.363 31.700 -0.004 0.000 0.795 173 K N 3.642 124.039 120.400 -0.005 0.000 2.074 173 K HA -0.264 4.052 4.320 -0.006 0.000 0.209 173 K C 1.612 178.206 176.600 -0.010 0.000 1.048 173 K CA 2.165 58.448 56.287 -0.007 0.000 0.926 173 K CB -0.032 32.465 32.500 -0.004 0.000 0.713 173 K HN 0.491 nan 8.250 nan 0.000 0.444 174 E N 0.647 120.842 120.200 -0.009 0.000 2.153 174 E HA -0.235 4.111 4.350 -0.006 0.000 0.194 174 E C 1.851 178.442 176.600 -0.014 0.000 0.988 174 E CA 1.697 58.091 56.400 -0.011 0.000 0.811 174 E CB -0.285 29.410 29.700 -0.008 0.000 0.746 174 E HN 0.531 nan 8.360 nan 0.000 0.466 175 E N 0.651 120.844 120.200 -0.012 0.000 2.047 175 E HA -0.147 4.199 4.350 -0.006 0.000 0.191 175 E C 2.100 178.686 176.600 -0.022 0.000 0.987 175 E CA 1.312 57.704 56.400 -0.014 0.000 0.799 175 E CB -0.142 29.552 29.700 -0.010 0.000 0.752 175 E HN 0.410 nan 8.360 nan 0.000 0.449 176 I N 1.118 121.675 120.570 -0.021 0.000 2.163 176 I HA -0.295 3.871 4.170 -0.006 0.000 0.243 176 I C 2.271 178.364 176.117 -0.039 0.000 1.085 176 I CA 0.700 61.983 61.300 -0.029 0.000 1.347 176 I CB -0.228 37.758 38.000 -0.022 0.000 1.044 176 I HN 0.274 nan 8.210 nan 0.000 0.408 177 L N 0.364 121.567 121.223 -0.032 0.000 2.141 177 L HA -0.145 4.191 4.340 -0.006 0.000 0.209 177 L C 2.632 179.476 176.870 -0.044 0.000 1.094 177 L CA 1.681 56.499 54.840 -0.036 0.000 0.763 177 L CB -1.247 40.797 42.059 -0.026 0.000 0.908 177 L HN 0.292 nan 8.230 nan 0.000 0.437 178 R N -0.329 120.148 120.500 -0.039 0.000 2.081 178 R HA -0.145 4.191 4.340 -0.006 0.000 0.235 178 R C 2.382 178.644 176.300 -0.064 0.000 1.131 178 R CA 1.122 57.198 56.100 -0.041 0.000 0.960 178 R CB -0.141 30.143 30.300 -0.027 0.000 0.856 178 R HN 0.311 nan 8.270 nan 0.000 0.436 179 R N 0.114 120.570 120.500 -0.073 0.000 2.081 179 R HA -0.055 4.281 4.340 -0.006 0.000 0.235 179 R C 2.288 178.476 176.300 -0.187 0.000 1.131 179 R CA 1.608 57.638 56.100 -0.116 0.000 0.960 179 R CB -0.200 30.045 30.300 -0.092 0.000 0.856 179 R HN 0.171 nan 8.270 nan 0.000 0.436 180 M N -0.195 119.320 119.600 -0.141 0.000 2.159 180 M HA -0.113 4.363 4.480 -0.006 0.000 0.263 180 M C 2.420 178.635 176.300 -0.141 0.000 1.063 180 M CA 1.663 56.874 55.300 -0.148 0.000 1.110 180 M CB -0.213 32.332 32.600 -0.092 0.000 1.374 180 M HN 0.264 nan 8.290 nan 0.000 0.411 181 A N -0.018 122.739 122.820 -0.104 0.000 1.933 181 A HA -0.203 4.113 4.320 -0.006 0.000 0.218 181 A C 1.968 179.497 177.584 -0.091 0.000 1.175 181 A CA 2.057 54.047 52.037 -0.077 0.000 0.628 181 A CB -0.589 18.380 19.000 -0.050 0.000 0.814 181 A HN 0.448 nan 8.150 nan 0.000 0.444 182 E N 0.147 120.267 120.200 -0.133 0.000 2.106 182 E HA -0.096 4.250 4.350 -0.006 0.000 0.192 182 E C 1.771 178.241 176.600 -0.218 0.000 0.984 182 E CA 1.530 57.851 56.400 -0.132 0.000 0.806 182 E CB -0.488 29.139 29.700 -0.121 0.000 0.750 182 E HN 0.257 nan 8.360 nan 0.000 0.458 183 V N 0.981 120.631 119.914 -0.441 0.000 2.343 183 V HA -0.242 3.874 4.120 -0.006 0.000 0.247 183 V C 2.099 178.134 176.094 -0.097 0.000 1.051 183 V CA 2.155 64.187 62.300 -0.446 0.000 1.036 183 V CB -0.747 30.788 31.823 -0.481 0.000 0.654 183 V HN 0.306 nan 8.190 nan 0.000 0.451 184 D N -0.173 120.176 120.400 -0.086 0.000 2.104 184 D HA -0.207 4.429 4.640 -0.006 0.000 0.194 184 D C 2.406 178.711 176.300 0.007 0.000 0.994 184 D CA 1.369 55.352 54.000 -0.027 0.000 0.830 184 D CB -0.188 40.591 40.800 -0.035 0.000 0.959 184 D HN 0.196 nan 8.370 nan 0.000 0.452 185 R N -0.083 120.420 120.500 0.005 0.000 2.091 185 R HA -0.139 4.197 4.340 -0.006 0.000 0.238 185 R C 2.076 178.421 176.300 0.074 0.000 1.136 185 R CA 1.441 57.561 56.100 0.033 0.000 0.959 185 R CB -0.358 29.960 30.300 0.030 0.000 0.856 185 R HN 0.208 nan 8.270 nan 0.000 0.437 186 A N 0.982 123.877 122.820 0.125 0.000 2.019 186 A HA -0.120 4.196 4.320 -0.006 0.000 0.219 186 A C 1.858 179.539 177.584 0.161 0.000 1.164 186 A CA 1.125 53.278 52.037 0.193 0.000 0.644 186 A CB -0.251 18.985 19.000 0.394 0.000 0.805 186 A HN 0.355 nan 8.150 nan 0.000 0.449 187 R N -0.827 119.750 120.500 0.127 0.000 2.317 187 R HA 0.112 4.448 4.340 -0.006 0.000 0.208 187 R C 1.620 177.958 176.300 0.063 0.000 0.914 187 R CA 0.021 56.183 56.100 0.104 0.000 1.060 187 R CB 0.003 30.353 30.300 0.084 0.000 1.015 187 R HN 0.288 nan 8.270 nan 0.000 0.498 188 K N 1.086 121.520 120.400 0.057 0.000 2.152 188 K HA -0.105 4.211 4.320 -0.006 0.000 0.206 188 K C 1.631 178.249 176.600 0.030 0.000 1.048 188 K CA 1.469 57.775 56.287 0.031 0.000 0.933 188 K CB -0.141 32.377 32.500 0.030 0.000 0.721 188 K HN 0.306 nan 8.250 nan 0.000 0.447 189 G N 0.746 109.586 108.800 0.067 0.000 2.744 189 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.211 189 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.211 189 G C 0.367 175.340 174.900 0.123 0.000 1.143 189 G CA -0.129 45.026 45.100 0.091 0.000 0.788 189 G HN 0.369 nan 8.290 nan 0.000 0.534 190 Q N 0.470 120.278 119.800 0.013 0.000 2.354 190 Q HA 0.251 4.587 4.340 -0.006 0.000 0.244 190 Q C -2.370 173.431 176.000 -0.331 0.000 0.969 190 Q CA -1.904 53.721 55.803 -0.297 0.000 0.885 190 Q CB 0.662 29.186 28.738 -0.358 0.000 1.241 190 Q HN -0.000 nan 8.270 nan 0.000 0.461 191 P HA -0.102 nan 4.420 nan 0.000 0.262 191 P C -0.198 176.988 177.300 -0.190 0.000 1.182 191 P CA 0.464 63.387 63.100 -0.294 0.000 0.761 191 P CB 0.449 31.952 31.700 -0.327 0.000 0.795 192 K N 2.402 122.739 120.400 -0.104 0.000 2.385 192 K HA -0.178 4.138 4.320 -0.006 0.000 0.202 192 K C 0.194 176.755 176.600 -0.064 0.000 1.044 192 K CA 1.301 57.547 56.287 -0.068 0.000 0.933 192 K CB -0.152 32.323 32.500 -0.042 0.000 0.744 192 K HN 0.483 nan 8.250 nan 0.000 0.479 193 R N -0.423 120.030 120.500 -0.079 0.000 8.288 193 R HA -0.040 4.296 4.340 -0.006 0.000 0.247 193 R C -1.893 174.385 176.300 -0.036 0.000 0.823 193 R CA -0.318 55.742 56.100 -0.066 0.000 2.026 193 R CB 0.128 30.402 30.300 -0.042 0.000 1.129 193 R HN 0.308 nan 8.270 nan 0.000 0.989 194 K N 0.264 120.656 120.400 -0.014 0.000 3.050 194 K HA 0.236 4.552 4.320 -0.006 0.000 0.385 194 K C -1.457 175.192 176.600 0.081 0.000 1.321 194 K CA -0.127 56.172 56.287 0.019 0.000 1.048 194 K CB 0.105 32.610 32.500 0.008 0.000 1.279 194 K HN 1.036 nan 8.250 nan 0.000 0.441 195 S N 0.524 116.277 115.700 0.090 0.000 2.614 195 S HA 0.509 4.975 4.470 -0.006 0.000 0.271 195 S C -0.890 173.742 174.600 0.054 0.000 1.053 195 S CA -0.555 57.734 58.200 0.149 0.000 0.969 195 S CB 0.270 63.717 63.200 0.412 0.000 1.218 195 S HN 1.520 nan 8.310 nan 0.000 0.470 196 A N 0.575 123.419 122.820 0.040 0.000 2.610 196 A HA 0.794 5.110 4.320 -0.006 0.000 0.286 196 A C 1.533 179.267 177.584 0.251 0.000 1.306 196 A CA 0.809 52.814 52.037 -0.054 0.000 0.942 196 A CB -1.286 17.299 19.000 -0.691 0.000 1.112 196 A HN 2.669 nan 8.150 nan 0.000 0.527 197 G N -0.981 107.967 108.800 0.247 0.000 2.645 197 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.239 197 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.239 197 G C 0.231 174.889 174.900 -0.404 0.000 1.331 197 G CA -0.443 44.714 45.100 0.094 0.000 0.890 197 G HN 0.903 nan 8.290 nan 0.000 0.572 198 C N 1.401 120.303 119.300 -0.663 0.000 2.519 198 C HA 0.405 4.862 4.460 -0.006 0.000 0.402 198 C C 2.348 176.926 174.990 -0.685 0.000 1.475 198 C CA 0.874 59.428 59.018 -0.773 0.000 1.504 198 C CB -0.546 26.936 27.740 -0.430 0.000 2.454 198 C HN 1.540 nan 8.230 nan 0.000 0.615 199 A N 3.785 126.064 122.820 -0.901 0.000 1.877 199 A HA 0.049 4.365 4.320 -0.006 0.000 0.216 199 A C 0.552 177.244 177.584 -1.487 0.000 1.186 199 A CA 1.231 52.216 52.037 -1.753 0.000 0.620 199 A CB -0.159 17.885 19.000 -1.594 0.000 0.822 199 A HN 0.743 nan 8.150 nan 0.000 0.443 200 F N -0.753 118.867 119.950 -0.549 0.000 2.507 200 F HA 0.448 4.978 4.527 0.004 0.000 0.327 200 F C 0.498 176.168 175.800 -0.215 0.000 1.068 200 F CA -0.970 56.827 58.000 -0.337 0.000 0.965 200 F CB 1.523 40.382 39.000 -0.235 0.000 1.192 200 F HN -0.110 nan 8.300 nan 0.000 0.476 201 K N 1.142 121.583 120.400 0.068 0.000 2.168 201 K HA 0.209 4.525 4.320 -0.006 0.000 0.258 201 K C -0.664 175.969 176.600 0.054 0.000 1.010 201 K CA -0.692 55.630 56.287 0.058 0.000 0.929 201 K CB 0.365 32.901 32.500 0.059 0.000 0.998 201 K HN 0.454 nan 8.250 nan 0.000 0.479 202 N N 2.632 121.354 118.700 0.036 0.000 2.472 202 N HA 0.239 4.975 4.740 -0.006 0.000 0.277 202 N C -2.461 173.032 175.510 -0.029 0.000 1.081 202 N CA -1.480 51.569 53.050 -0.001 0.000 0.973 202 N CB 0.614 39.094 38.487 -0.011 0.000 1.105 202 N HN 0.286 nan 8.380 nan 0.000 0.470 203 P HA 0.173 nan 4.420 nan 0.000 0.272 203 P C -2.478 174.788 177.300 -0.057 0.000 1.230 203 P CA -0.911 62.162 63.100 -0.045 0.000 0.788 203 P CB -0.285 31.386 31.700 -0.048 0.000 0.949 204 P HA -0.017 nan 4.420 nan 0.000 0.258 204 P C 0.787 178.052 177.300 -0.058 0.000 1.187 204 P CA 1.066 64.126 63.100 -0.066 0.000 0.767 204 P CB -0.214 31.453 31.700 -0.055 0.000 0.770 205 G N 2.358 111.119 108.800 -0.064 0.000 2.153 205 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.252 205 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.252 205 G C -0.091 174.782 174.900 -0.046 0.000 0.994 205 G CA -0.015 45.054 45.100 -0.053 0.000 0.698 205 G HN 0.611 nan 8.290 nan 0.000 0.521 206 Q N -0.954 118.818 119.800 -0.048 0.000 2.528 206 Q HA 0.716 5.052 4.340 -0.006 0.000 0.289 206 Q C -0.579 175.400 176.000 -0.034 0.000 1.091 206 Q CA -0.436 55.343 55.803 -0.041 0.000 0.797 206 Q CB 2.177 30.889 28.738 -0.044 0.000 1.466 206 Q HN 0.383 nan 8.270 nan 0.000 0.436 207 S N -0.425 115.259 115.700 -0.026 0.000 2.552 207 S HA 0.553 5.019 4.470 -0.006 0.000 0.314 207 S C 0.251 174.846 174.600 -0.008 0.000 1.099 207 S CA 0.050 58.246 58.200 -0.008 0.000 1.070 207 S CB 1.281 64.480 63.200 -0.000 0.000 0.998 207 S HN 0.748 nan 8.310 nan 0.000 0.474 208 A N 4.962 127.787 122.820 0.009 0.000 1.865 208 A HA 0.072 4.389 4.320 -0.006 0.000 0.217 208 A C 2.100 179.699 177.584 0.025 0.000 1.191 208 A CA 2.158 54.195 52.037 0.000 0.000 0.623 208 A CB -1.626 17.401 19.000 0.045 0.000 0.826 208 A HN 1.138 nan 8.150 nan 0.000 0.444 209 G N -0.962 107.893 108.800 0.091 0.000 2.446 209 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.217 209 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.217 209 G C 1.784 176.669 174.900 -0.026 0.000 1.168 209 G CA 1.128 46.279 45.100 0.084 0.000 0.771 209 G HN 0.548 nan 8.290 nan 0.000 0.551 210 R N -0.336 120.142 120.500 -0.037 0.000 2.075 210 R HA 0.111 4.447 4.340 -0.006 0.000 0.232 210 R C 2.663 178.939 176.300 -0.040 0.000 1.126 210 R CA 0.862 56.934 56.100 -0.047 0.000 0.963 210 R CB -0.326 29.951 30.300 -0.038 0.000 0.858 210 R HN 0.381 nan 8.270 nan 0.000 0.435 211 L N 0.233 121.431 121.223 -0.041 0.000 2.017 211 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 211 L C 2.353 179.189 176.870 -0.057 0.000 1.073 211 L CA 1.388 56.196 54.840 -0.055 0.000 0.745 211 L CB -0.343 41.671 42.059 -0.074 0.000 0.894 211 L HN 0.256 nan 8.230 nan 0.000 0.432 212 I N -0.440 120.098 120.570 -0.054 0.000 2.226 212 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 212 I C 2.295 178.402 176.117 -0.017 0.000 1.100 212 I CA 1.265 62.540 61.300 -0.042 0.000 1.374 212 I CB -0.367 37.626 38.000 -0.012 0.000 1.057 212 I HN 0.304 nan 8.210 nan 0.000 0.413 213 D N 0.965 121.356 120.400 -0.015 0.000 2.092 213 D HA -0.269 4.367 4.640 -0.006 0.000 0.193 213 D C 2.114 178.403 176.300 -0.019 0.000 0.994 213 D CA 1.388 55.379 54.000 -0.016 0.000 0.828 213 D CB -0.143 40.636 40.800 -0.035 0.000 0.963 213 D HN 0.189 nan 8.370 nan 0.000 0.450 214 E N 0.054 120.238 120.200 -0.026 0.000 2.204 214 E HA -0.156 4.190 4.350 -0.006 0.000 0.195 214 E C 1.606 178.192 176.600 -0.023 0.000 0.990 214 E CA 0.604 56.989 56.400 -0.025 0.000 0.821 214 E CB 0.059 29.742 29.700 -0.028 0.000 0.750 214 E HN 0.152 nan 8.360 nan 0.000 0.477 215 R N -0.641 119.843 120.500 -0.027 0.000 2.313 215 R HA 0.050 4.386 4.340 -0.006 0.000 0.199 215 R C 1.364 177.655 176.300 -0.016 0.000 0.958 215 R CA 0.683 56.767 56.100 -0.026 0.000 1.047 215 R CB -0.594 29.682 30.300 -0.040 0.000 0.955 215 R HN 0.302 nan 8.270 nan 0.000 0.481 216 G N 0.978 109.772 108.800 -0.009 0.000 2.147 216 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.244 216 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.244 216 G C 0.679 175.584 174.900 0.008 0.000 1.005 216 G CA 0.364 45.463 45.100 -0.000 0.000 0.713 216 G HN 0.375 nan 8.290 nan 0.000 0.515 217 L N -0.736 120.493 121.223 0.010 0.000 2.509 217 L HA 0.184 4.520 4.340 -0.006 0.000 0.222 217 L C 1.659 178.556 176.870 0.044 0.000 1.123 217 L CA 0.250 55.104 54.840 0.023 0.000 0.856 217 L CB -0.153 41.915 42.059 0.015 0.000 0.985 217 L HN 0.176 nan 8.230 nan 0.000 0.456 218 K N 0.802 121.229 120.400 0.046 0.000 2.524 218 K HA 0.145 4.461 4.320 -0.006 0.000 0.279 218 K C 1.193 177.825 176.600 0.053 0.000 0.993 218 K CA 0.817 57.140 56.287 0.061 0.000 1.030 218 K CB 0.242 32.773 32.500 0.053 0.000 0.891 218 K HN 0.240 nan 8.250 nan 0.000 0.488 219 G N 2.047 110.885 108.800 0.063 0.000 2.225 219 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.254 219 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.254 219 G C 0.139 175.069 174.900 0.051 0.000 0.988 219 G CA -0.335 44.797 45.100 0.052 0.000 0.625 219 G HN 0.463 nan 8.290 nan 0.000 0.527 220 L N 0.648 121.903 121.223 0.055 0.000 2.453 220 L HA 0.472 4.808 4.340 -0.006 0.000 0.272 220 L C 0.977 177.884 176.870 0.061 0.000 1.182 220 L CA -0.036 54.835 54.840 0.052 0.000 0.858 220 L CB 0.877 42.967 42.059 0.051 0.000 1.120 220 L HN 0.335 nan 8.230 nan 0.000 0.474 221 R N 2.447 122.979 120.500 0.053 0.000 2.532 221 R HA 0.568 4.904 4.340 -0.006 0.000 0.297 221 R C -1.758 174.571 176.300 0.049 0.000 0.984 221 R CA -0.579 55.553 56.100 0.053 0.000 0.884 221 R CB 1.922 32.249 30.300 0.044 0.000 1.182 221 R HN 0.383 nan 8.270 nan 0.000 0.442 222 V N 5.520 125.466 119.914 0.054 0.000 2.326 222 V HA 0.472 4.589 4.120 -0.006 0.000 0.281 222 V C 1.056 177.176 176.094 0.042 0.000 1.015 222 V CA 0.415 62.744 62.300 0.048 0.000 0.823 222 V CB 0.652 32.507 31.823 0.054 0.000 1.009 222 V HN 1.146 nan 8.190 nan 0.000 0.436 223 G N 5.206 114.026 108.800 0.034 0.000 2.602 223 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.310 223 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.310 223 G C 0.428 175.346 174.900 0.029 0.000 1.183 223 G CA 0.793 45.910 45.100 0.029 0.000 0.979 223 G HN 0.617 nan 8.290 nan 0.000 0.545 224 D N 2.057 122.474 120.400 0.028 0.000 2.363 224 D HA 0.538 5.174 4.640 -0.006 0.000 0.214 224 D C 1.059 177.380 176.300 0.036 0.000 1.093 224 D CA 0.858 54.874 54.000 0.027 0.000 0.837 224 D CB 0.303 41.115 40.800 0.019 0.000 0.948 224 D HN 0.786 nan 8.370 nan 0.000 0.507 225 A N 0.803 123.650 122.820 0.045 0.000 2.301 225 A HA 0.658 4.974 4.320 -0.006 0.000 0.298 225 A C -0.202 177.428 177.584 0.076 0.000 1.185 225 A CA -0.316 51.760 52.037 0.063 0.000 0.830 225 A CB 0.600 19.642 19.000 0.071 0.000 1.112 225 A HN 0.197 nan 8.150 nan 0.000 0.508 226 M N 3.077 122.733 119.600 0.092 0.000 2.433 226 M HA 0.481 4.957 4.480 -0.006 0.000 0.290 226 M C -1.517 174.859 176.300 0.126 0.000 1.173 226 M CA -0.618 54.739 55.300 0.095 0.000 0.905 226 M CB 1.479 34.124 32.600 0.075 0.000 1.692 226 M HN 0.610 nan 8.290 nan 0.000 0.462 227 I N 2.832 123.478 120.570 0.128 0.000 2.587 227 I HA 0.040 4.206 4.170 -0.006 0.000 0.284 227 I C 0.671 176.874 176.117 0.143 0.000 1.134 227 I CA 0.119 61.511 61.300 0.153 0.000 1.410 227 I CB 0.941 39.024 38.000 0.139 0.000 1.392 227 I HN 0.692 nan 8.210 nan 0.000 0.545 228 S N 6.003 121.812 115.700 0.181 0.000 2.558 228 S HA 0.035 4.501 4.470 -0.006 0.000 0.293 228 S C 1.165 175.838 174.600 0.121 0.000 1.292 228 S CA -0.329 57.962 58.200 0.153 0.000 1.063 228 S CB 0.451 63.766 63.200 0.192 0.000 0.831 228 S HN 0.543 nan 8.310 nan 0.000 0.499 229 L N 3.882 125.153 121.223 0.081 0.000 2.465 229 L HA 0.017 4.353 4.340 -0.006 0.000 0.224 229 L C 2.226 179.129 176.870 0.054 0.000 1.145 229 L CA 0.955 55.831 54.840 0.059 0.000 0.834 229 L CB -0.314 41.769 42.059 0.040 0.000 0.944 229 L HN 0.732 nan 8.230 nan 0.000 0.451 230 E N -1.840 118.399 120.200 0.065 0.000 2.276 230 E HA 0.042 4.388 4.350 -0.006 0.000 0.193 230 E C 0.231 176.898 176.600 0.112 0.000 0.983 230 E CA 0.263 56.696 56.400 0.055 0.000 0.861 230 E CB 0.530 30.239 29.700 0.014 0.000 0.817 230 E HN 0.206 nan 8.360 nan 0.000 0.485 231 H N -1.322 117.783 119.070 0.059 0.000 3.128 231 H HA 0.149 4.705 4.556 0.000 0.000 0.336 231 H C 0.461 175.925 175.328 0.227 0.000 1.026 231 H CA -0.018 56.115 56.048 0.142 0.000 1.376 231 H CB 1.503 31.355 29.762 0.150 0.000 1.882 231 H HN 0.121 nan 8.280 nan 0.000 0.479 232 G N 2.818 111.775 108.800 0.262 0.000 2.448 232 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.219 232 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.219 232 G C 1.114 176.215 174.900 0.335 0.000 1.127 232 G CA 0.427 45.669 45.100 0.237 0.000 0.766 232 G HN 0.493 nan 8.290 nan 0.000 0.552 233 N N -0.412 118.617 118.700 0.547 0.000 2.313 233 N HA 0.171 4.907 4.740 -0.006 0.000 0.207 233 N C -1.051 174.405 175.510 -0.089 0.000 1.141 233 N CA -0.434 52.758 53.050 0.238 0.000 0.830 233 N CB -0.128 38.454 38.487 0.160 0.000 1.008 233 N HN 0.096 nan 8.380 nan 0.000 0.481 234 F N 0.312 120.348 119.950 0.144 0.000 2.493 234 F HA 0.492 5.013 4.527 -0.010 0.000 0.329 234 F C 0.139 176.029 175.800 0.149 0.000 1.126 234 F CA -0.811 57.251 58.000 0.103 0.000 0.937 234 F CB 1.296 40.327 39.000 0.053 0.000 1.146 234 F HN -0.219 nan 8.300 nan 0.000 0.442 235 I N 4.800 125.567 120.570 0.327 0.000 2.336 235 I HA 0.456 4.622 4.170 -0.006 0.000 0.292 235 I C -0.475 175.805 176.117 0.272 0.000 0.991 235 I CA -0.970 60.513 61.300 0.304 0.000 1.227 235 I CB 1.270 39.488 38.000 0.363 0.000 1.366 235 I HN 0.359 nan 8.210 nan 0.000 0.466 236 V N 2.594 122.623 119.914 0.190 0.000 2.769 236 V HA 0.498 4.614 4.120 -0.006 0.000 0.312 236 V C -0.405 175.736 176.094 0.079 0.000 1.058 236 V CA -0.806 61.572 62.300 0.130 0.000 0.952 236 V CB 1.791 33.680 31.823 0.110 0.000 1.019 236 V HN 0.831 nan 8.190 nan 0.000 0.445 237 N N 2.346 121.072 118.700 0.043 0.000 2.457 237 N HA 0.429 5.165 4.740 -0.006 0.000 0.250 237 N C 0.448 175.969 175.510 0.018 0.000 0.982 237 N CA -0.692 52.369 53.050 0.019 0.000 0.941 237 N CB 1.104 39.584 38.487 -0.010 0.000 1.120 237 N HN 0.828 nan 8.380 nan 0.000 0.505 238 L N 2.896 124.132 121.223 0.022 0.000 2.599 238 L HA 0.248 4.585 4.340 -0.006 0.000 0.230 238 L C 1.490 178.366 176.870 0.010 0.000 1.141 238 L CA 0.538 55.390 54.840 0.019 0.000 0.877 238 L CB -0.077 41.997 42.059 0.024 0.000 1.009 238 L HN 0.871 nan 8.230 nan 0.000 0.447 239 G N -1.199 107.605 108.800 0.006 0.000 4.314 239 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.131 239 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.131 239 G C 0.381 175.280 174.900 -0.001 0.000 1.870 239 G CA -0.428 44.673 45.100 0.001 0.000 0.933 239 G HN 0.174 nan 8.290 nan 0.000 0.294 240 Q N 1.086 120.887 119.800 0.002 0.000 2.217 240 Q HA 0.620 4.957 4.340 -0.006 0.000 0.340 240 Q C 0.288 176.290 176.000 0.003 0.000 0.893 240 Q CA -0.086 55.718 55.803 0.001 0.000 1.142 240 Q CB 1.749 30.489 28.738 0.004 0.000 1.288 240 Q HN 0.636 nan 8.270 nan 0.000 0.426 241 A N 1.124 123.945 122.820 0.002 0.000 2.531 241 A HA 0.217 4.533 4.320 -0.006 0.000 0.236 241 A C 0.045 177.628 177.584 -0.001 0.000 1.062 241 A CA 0.235 52.275 52.037 0.004 0.000 0.760 241 A CB 0.314 19.316 19.000 0.003 0.000 0.995 241 A HN 0.332 nan 8.150 nan 0.000 0.501 242 R N 1.510 122.013 120.500 0.006 0.000 2.536 242 R HA 0.533 4.869 4.340 -0.006 0.000 0.279 242 R C 1.397 177.698 176.300 0.002 0.000 1.001 242 R CA 0.212 56.315 56.100 0.005 0.000 1.027 242 R CB 0.948 31.256 30.300 0.013 0.000 1.096 242 R HN 0.779 nan 8.270 nan 0.000 0.502 243 A N 2.140 124.957 122.820 -0.005 0.000 1.978 243 A HA -0.240 4.076 4.320 -0.006 0.000 0.220 243 A C 1.905 179.502 177.584 0.020 0.000 1.170 243 A CA 1.900 53.933 52.037 -0.008 0.000 0.636 243 A CB -0.490 18.505 19.000 -0.009 0.000 0.810 243 A HN 0.786 nan 8.150 nan 0.000 0.448 244 K N -0.260 120.155 120.400 0.026 0.000 2.103 244 K HA -0.231 4.086 4.320 -0.006 0.000 0.207 244 K C 1.202 177.828 176.600 0.043 0.000 1.048 244 K CA 1.875 58.183 56.287 0.035 0.000 0.930 244 K CB -0.264 32.254 32.500 0.030 0.000 0.716 244 K HN 0.461 nan 8.250 nan 0.000 0.444 245 D N 0.389 120.812 120.400 0.039 0.000 2.117 245 D HA -0.130 4.506 4.640 -0.006 0.000 0.198 245 D C 2.087 178.427 176.300 0.066 0.000 0.982 245 D CA 1.200 55.228 54.000 0.047 0.000 0.828 245 D CB -0.221 40.602 40.800 0.039 0.000 0.967 245 D HN 0.095 nan 8.370 nan 0.000 0.464 246 V N 1.580 121.533 119.914 0.064 0.000 2.287 246 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 246 V C 2.734 178.911 176.094 0.138 0.000 1.053 246 V CA 1.218 63.580 62.300 0.104 0.000 1.027 246 V CB -0.559 31.299 31.823 0.058 0.000 0.646 246 V HN 0.170 nan 8.190 nan 0.000 0.447 247 L N -0.268 121.020 121.223 0.109 0.000 2.083 247 L HA -0.221 4.115 4.340 -0.006 0.000 0.209 247 L C 2.613 179.546 176.870 0.104 0.000 1.083 247 L CA 1.959 56.867 54.840 0.113 0.000 0.752 247 L CB -0.536 41.575 42.059 0.087 0.000 0.899 247 L HN 0.439 nan 8.230 nan 0.000 0.433 248 E N 0.280 120.532 120.200 0.086 0.000 2.077 248 E HA -0.275 4.071 4.350 -0.006 0.000 0.193 248 E C 2.204 178.859 176.600 0.091 0.000 0.989 248 E CA 1.127 57.574 56.400 0.077 0.000 0.800 248 E CB -0.005 29.731 29.700 0.061 0.000 0.746 248 E HN 0.251 nan 8.360 nan 0.000 0.452 249 L N 0.356 121.643 121.223 0.107 0.000 2.046 249 L HA -0.148 4.189 4.340 -0.006 0.000 0.208 249 L C 2.252 179.221 176.870 0.165 0.000 1.077 249 L CA 1.261 56.176 54.840 0.125 0.000 0.747 249 L CB -0.480 41.660 42.059 0.135 0.000 0.896 249 L HN 0.049 nan 8.230 nan 0.000 0.432 250 V N -0.064 119.963 119.914 0.189 0.000 2.287 250 V HA -0.335 3.781 4.120 -0.006 0.000 0.248 250 V C 2.734 178.962 176.094 0.224 0.000 1.053 250 V CA 2.176 64.633 62.300 0.263 0.000 1.027 250 V CB -0.650 31.276 31.823 0.172 0.000 0.646 250 V HN 0.465 nan 8.190 nan 0.000 0.447 251 R N -0.573 120.012 120.500 0.141 0.000 2.096 251 R HA -0.108 4.228 4.340 -0.006 0.000 0.235 251 R C 2.535 178.876 176.300 0.068 0.000 1.127 251 R CA 1.064 57.221 56.100 0.095 0.000 0.968 251 R CB -0.330 30.014 30.300 0.073 0.000 0.861 251 R HN 0.434 nan 8.270 nan 0.000 0.440 252 R N 0.314 120.857 120.500 0.072 0.000 2.081 252 R HA -0.081 4.256 4.340 -0.006 0.000 0.235 252 R C 2.284 178.597 176.300 0.022 0.000 1.131 252 R CA 1.101 57.228 56.100 0.046 0.000 0.960 252 R CB -0.656 29.676 30.300 0.054 0.000 0.856 252 R HN 0.127 nan 8.270 nan 0.000 0.436 253 V N 1.483 121.417 119.914 0.034 0.000 2.343 253 V HA -0.235 3.881 4.120 -0.006 0.000 0.247 253 V C 2.324 178.334 176.094 -0.139 0.000 1.051 253 V CA 1.687 63.945 62.300 -0.070 0.000 1.036 253 V CB -0.486 31.259 31.823 -0.130 0.000 0.654 253 V HN 0.357 nan 8.190 nan 0.000 0.451 254 Q N -0.467 119.287 119.800 -0.076 0.000 2.291 254 Q HA -0.217 4.119 4.340 -0.006 0.000 0.205 254 Q C 2.243 178.213 176.000 -0.049 0.000 0.970 254 Q CA 1.257 57.014 55.803 -0.076 0.000 0.876 254 Q CB -0.118 28.624 28.738 0.008 0.000 0.935 254 Q HN 0.725 nan 8.270 nan 0.000 0.455 255 E N 0.585 120.769 120.200 -0.027 0.000 2.153 255 E HA -0.202 4.144 4.350 -0.006 0.000 0.194 255 E C 1.306 177.884 176.600 -0.037 0.000 0.988 255 E CA 0.890 57.278 56.400 -0.021 0.000 0.811 255 E CB 0.359 30.055 29.700 -0.006 0.000 0.746 255 E HN 0.248 nan 8.360 nan 0.000 0.466 256 E N -0.576 119.590 120.200 -0.057 0.000 2.307 256 E HA 0.167 4.513 4.350 -0.006 0.000 0.195 256 E C 0.106 176.654 176.600 -0.086 0.000 0.975 256 E CA 0.322 56.684 56.400 -0.064 0.000 0.878 256 E CB 0.750 30.413 29.700 -0.063 0.000 0.845 256 E HN 0.200 nan 8.360 nan 0.000 0.488 257 L N 2.182 123.330 121.223 -0.125 0.000 2.470 257 L HA 0.296 4.633 4.340 -0.006 0.000 0.268 257 L C -2.446 174.329 176.870 -0.158 0.000 0.964 257 L CA -1.951 52.798 54.840 -0.151 0.000 0.839 257 L CB 2.939 44.871 42.059 -0.212 0.000 1.276 257 L HN -0.231 nan 8.230 nan 0.000 0.403 258 P HA 0.137 nan 4.420 nan 0.000 0.235 258 P C -0.792 176.446 177.300 -0.104 0.000 1.765 258 P CA 0.179 63.226 63.100 -0.088 0.000 1.034 258 P CB -0.184 31.481 31.700 -0.059 0.000 1.984 259 L N 1.599 122.722 121.223 -0.167 0.000 2.322 259 L HA 0.414 4.750 4.340 -0.006 0.000 0.279 259 L C 0.864 177.753 176.870 0.031 0.000 1.036 259 L CA -0.812 53.932 54.840 -0.160 0.000 0.807 259 L CB 1.569 43.310 42.059 -0.530 0.000 1.226 259 L HN 0.032 nan 8.230 nan 0.000 0.433 260 E N 2.704 122.972 120.200 0.114 0.000 2.214 260 E HA 0.407 4.753 4.350 -0.006 0.000 0.274 260 E C -0.534 176.178 176.600 0.186 0.000 0.977 260 E CA -0.780 55.704 56.400 0.140 0.000 0.827 260 E CB 2.343 32.083 29.700 0.066 0.000 1.130 260 E HN 0.426 nan 8.360 nan 0.000 0.394 261 L N 2.206 123.467 121.223 0.063 0.000 2.453 261 L HA -0.050 4.287 4.340 -0.006 0.000 0.272 261 L C 1.615 178.392 176.870 -0.155 0.000 1.182 261 L CA 0.249 54.977 54.840 -0.188 0.000 0.858 261 L CB 0.393 42.361 42.059 -0.151 0.000 1.120 261 L HN 0.609 nan 8.230 nan 0.000 0.474 262 E N 3.207 123.217 120.200 -0.317 0.000 2.122 262 E HA -0.052 4.294 4.350 -0.006 0.000 0.190 262 E C 0.020 176.582 176.600 -0.064 0.000 0.977 262 E CA 0.284 56.574 56.400 -0.183 0.000 0.820 262 E CB 0.210 29.767 29.700 -0.237 0.000 0.770 262 E HN 0.324 nan 8.360 nan 0.000 0.462 263 W N 2.109 123.318 121.300 -0.152 0.000 2.170 263 W HA 0.156 4.800 4.660 -0.028 0.000 0.342 263 W C 0.553 177.019 176.519 -0.089 0.000 1.294 263 W CA -0.415 56.847 57.345 -0.139 0.000 1.246 263 W CB -0.237 29.120 29.460 -0.171 0.000 1.156 263 W HN 0.125 nan 8.180 nan 0.000 0.572 264 E N 1.090 121.386 120.200 0.161 0.000 2.197 264 E HA 0.370 4.716 4.350 -0.006 0.000 0.281 264 E C -1.119 175.525 176.600 0.073 0.000 0.995 264 E CA -0.414 56.051 56.400 0.108 0.000 0.808 264 E CB 1.181 30.931 29.700 0.084 0.000 1.093 264 E HN 0.112 nan 8.360 nan 0.000 0.394 265 V N 5.122 125.125 119.914 0.150 0.000 2.439 265 V HA 0.242 4.358 4.120 -0.006 0.000 0.282 265 V C -0.668 175.631 176.094 0.342 0.000 1.039 265 V CA -0.535 61.861 62.300 0.159 0.000 0.913 265 V CB 0.526 32.433 31.823 0.141 0.000 0.983 265 V HN 0.646 nan 8.190 nan 0.000 0.460 266 W N 6.127 127.425 121.300 -0.003 0.000 2.573 266 W HA 0.567 5.250 4.660 0.039 0.000 0.326 266 W C -2.091 174.423 176.519 -0.008 0.000 1.049 266 W CA -2.701 54.639 57.345 -0.008 0.000 1.220 266 W CB 1.245 30.697 29.460 -0.015 0.000 1.373 266 W HN 0.319 nan 8.180 nan 0.000 0.507 267 P HA 0.000 nan 4.420 nan 0.000 0.216 267 P CA 0.000 63.120 63.100 0.034 0.000 0.800 267 P CB 0.000 31.690 31.700 -0.016 0.000 0.726