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 2p76_1_C DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 44 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 44 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 45 W N 1.128 122.345 121.300 -0.139 0.000 2.353 45 W HA 0.560 5.220 4.660 -0.000 0.000 0.377 45 W C 0.595 176.989 176.519 -0.208 0.000 1.375 45 W CA -0.623 56.626 57.345 -0.160 0.000 1.503 45 W CB 0.367 29.785 29.460 -0.070 0.000 1.345 45 W HN 0.143 nan 8.180 nan 0.000 0.683 46 H N 0.421 119.606 119.070 0.192 0.000 2.467 46 H HA 0.360 4.916 4.556 -0.000 0.000 0.331 46 H C 0.005 175.379 175.328 0.076 0.000 1.120 46 H CA 0.208 56.308 56.048 0.086 0.000 1.270 46 H CB 1.283 31.056 29.762 0.018 0.000 1.466 46 H HN 0.118 nan 8.280 nan 0.000 0.504 47 T N 0.419 115.096 114.554 0.205 0.000 2.908 47 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 47 T C 0.278 175.051 174.700 0.121 0.000 1.034 47 T CA -1.263 60.912 62.100 0.126 0.000 1.010 47 T CB 1.333 70.248 68.868 0.078 0.000 1.068 47 T HN 0.403 nan 8.240 nan 0.000 0.481 48 N N 1.307 120.084 118.700 0.128 0.000 2.167 48 N HA -0.051 4.689 4.740 -0.000 0.000 0.258 48 N C 1.241 176.823 175.510 0.120 0.000 1.241 48 N CA 0.105 53.254 53.050 0.165 0.000 0.829 48 N CB 0.459 39.063 38.487 0.196 0.000 1.072 48 N HN 0.586 nan 8.380 nan 0.000 0.466 49 L N 0.937 122.236 121.223 0.126 0.000 2.362 49 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 49 L C 2.222 179.128 176.870 0.061 0.000 1.134 49 L CA 0.981 55.874 54.840 0.089 0.000 0.807 49 L CB -0.714 41.400 42.059 0.090 0.000 0.927 49 L HN 0.653 nan 8.230 nan 0.000 0.447 50 T N -3.712 110.879 114.554 0.060 0.000 3.113 50 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 50 T C 1.148 175.841 174.700 -0.011 0.000 1.143 50 T CA 0.782 62.867 62.100 -0.024 0.000 1.090 50 T CB -0.275 68.549 68.868 -0.074 0.000 0.922 50 T HN 0.405 nan 8.240 nan 0.000 0.521 51 N N 0.721 119.436 118.700 0.025 0.000 2.901 51 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 51 N C -0.982 174.536 175.510 0.014 0.000 1.044 51 N CA 0.883 53.945 53.050 0.021 0.000 0.847 51 N CB -1.670 36.824 38.487 0.012 0.000 1.127 51 N HN 0.795 nan 8.380 nan 0.000 0.562 52 E N -0.354 119.859 120.200 0.022 0.000 2.231 52 E HA 0.281 4.631 4.350 -0.000 0.000 0.277 52 E C 0.965 177.565 176.600 0.000 0.000 0.999 52 E CA -0.780 55.632 56.400 0.021 0.000 0.827 52 E CB 1.251 30.975 29.700 0.040 0.000 1.101 52 E HN 0.199 nan 8.360 nan 0.000 0.393 53 R N 1.990 122.464 120.500 -0.043 0.000 2.073 53 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 53 R C -0.348 175.713 176.300 -0.399 0.000 1.120 53 R CA 1.445 57.413 56.100 -0.220 0.000 0.967 53 R CB 0.164 30.319 30.300 -0.241 0.000 0.862 53 R HN 0.430 nan 8.270 nan 0.000 0.436 54 F N -0.226 119.766 119.950 0.071 0.000 2.460 54 F HA 0.351 4.878 4.527 -0.000 0.000 0.341 54 F C -0.102 175.760 175.800 0.102 0.000 1.130 54 F CA -0.763 57.297 58.000 0.100 0.000 0.962 54 F CB 1.889 40.908 39.000 0.032 0.000 1.171 54 F HN -0.230 nan 8.300 nan 0.000 0.436 55 T N 1.996 116.710 114.554 0.267 0.000 2.875 55 T HA 0.444 4.794 4.350 -0.000 0.000 0.284 55 T C -0.206 174.587 174.700 0.155 0.000 0.995 55 T CA -0.214 61.979 62.100 0.155 0.000 1.060 55 T CB 0.562 69.498 68.868 0.112 0.000 0.967 55 T HN 0.553 nan 8.240 nan 0.000 0.476 56 T N 6.211 120.847 114.554 0.137 0.000 2.801 56 T HA 0.430 4.779 4.350 -0.000 0.000 0.306 56 T C 0.103 174.786 174.700 -0.029 0.000 1.020 56 T CA -0.356 61.811 62.100 0.112 0.000 0.948 56 T CB -0.231 68.756 68.868 0.198 0.000 0.962 56 T HN 0.512 nan 8.240 nan 0.000 0.465 57 I N 2.881 123.307 120.570 -0.240 0.000 2.301 57 I HA 0.358 4.527 4.170 -0.000 0.000 0.292 57 I C 0.884 176.902 176.117 -0.166 0.000 1.046 57 I CA -0.807 60.303 61.300 -0.316 0.000 1.282 57 I CB 0.846 38.254 38.000 -0.987 0.000 1.409 57 I HN 0.571 nan 8.210 nan 0.000 0.484 58 A N 6.469 129.268 122.820 -0.036 0.000 2.785 58 A HA 0.018 4.338 4.320 -0.000 0.000 0.294 58 A C 0.529 178.153 177.584 0.065 0.000 1.597 58 A CA -0.165 51.875 52.037 0.005 0.000 1.283 58 A CB -0.806 18.207 19.000 0.021 0.000 1.088 58 A HN 0.800 nan 8.150 nan 0.000 0.568 59 H N 2.999 122.047 119.070 -0.037 0.000 3.248 59 H HA -0.028 4.528 4.556 -0.000 0.000 0.258 59 H C 0.348 175.628 175.328 -0.080 0.000 0.923 59 H CA 0.669 56.727 56.048 0.018 0.000 1.416 59 H CB -0.102 29.662 29.762 0.004 0.000 1.523 59 H HN 0.855 nan 8.280 nan 0.000 0.528 60 R N 2.205 122.576 120.500 -0.215 0.000 3.770 60 R HA -0.239 4.101 4.340 -0.000 0.000 0.305 60 R C 0.887 177.004 176.300 -0.305 0.000 1.184 60 R CA 0.455 56.257 56.100 -0.496 0.000 0.823 60 R CB -2.006 27.703 30.300 -0.984 0.000 1.285 60 R HN 1.079 nan 8.270 nan 0.000 0.499 61 G N -0.618 108.177 108.800 -0.009 0.000 2.508 61 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 61 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 61 G C 0.023 174.843 174.900 -0.133 0.000 1.287 61 G CA 0.083 45.190 45.100 0.013 0.000 0.916 61 G HN 0.838 nan 8.290 nan 0.000 0.574 62 A N 0.041 122.763 122.820 -0.163 0.000 3.033 62 A HA 0.628 4.948 4.320 -0.000 0.000 0.250 62 A C 1.983 179.337 177.584 -0.383 0.000 1.633 62 A CA 1.687 53.615 52.037 -0.182 0.000 1.290 62 A CB -0.694 18.287 19.000 -0.031 0.000 1.048 62 A HN 2.055 nan 8.150 nan 0.000 0.648 63 S N 0.800 116.240 115.700 -0.433 0.000 2.393 63 S HA -0.226 4.243 4.470 -0.000 0.000 0.234 63 S C 2.013 176.255 174.600 -0.597 0.000 1.064 63 S CA 2.418 60.324 58.200 -0.490 0.000 1.088 63 S CB -0.324 62.630 63.200 -0.410 0.000 0.939 63 S HN 0.862 nan 8.310 nan 0.000 0.448 64 G N -1.868 106.368 108.800 -0.940 0.000 2.534 64 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 64 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 64 G C 0.822 175.166 174.900 -0.927 0.000 1.128 64 G CA 0.695 45.080 45.100 -1.192 0.000 0.784 64 G HN 0.640 nan 8.290 nan 0.000 0.542 65 Y N -0.287 119.730 120.300 -0.471 0.000 2.444 65 Y HA 0.622 5.172 4.550 -0.000 0.000 0.252 65 Y C 1.181 176.896 175.900 -0.307 0.000 1.091 65 Y CA -0.616 57.273 58.100 -0.351 0.000 1.276 65 Y CB 0.352 38.670 38.460 -0.236 0.000 1.170 65 Y HN 0.253 nan 8.280 nan 0.000 0.517 66 A N 0.581 122.954 122.820 -0.744 0.000 2.527 66 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 66 A C -2.848 173.646 177.584 -1.816 0.000 1.117 66 A CA -2.015 49.149 52.037 -1.454 0.000 0.723 66 A CB 0.911 19.413 19.000 -0.830 0.000 1.313 66 A HN -0.179 nan 8.150 nan 0.000 0.411 67 P HA 0.090 nan 4.420 nan 0.000 0.261 67 P C -0.172 176.867 177.300 -0.435 0.000 1.203 67 P CA 0.347 62.913 63.100 -0.890 0.000 0.767 67 P CB -0.088 31.274 31.700 -0.563 0.000 0.785 68 E N 3.992 124.076 120.200 -0.193 0.000 2.565 68 E HA -0.190 4.160 4.350 -0.000 0.000 0.268 68 E C -0.163 176.254 176.600 -0.305 0.000 1.000 68 E CA -0.091 56.113 56.400 -0.328 0.000 0.964 68 E CB -0.497 29.048 29.700 -0.259 0.000 0.955 68 E HN 0.464 nan 8.360 nan 0.000 0.459 69 H N -0.181 118.669 119.070 -0.367 0.000 2.604 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.321 69 H C -0.449 174.632 175.328 -0.413 0.000 1.132 69 H CA 1.395 57.202 56.048 -0.401 0.000 1.129 69 H CB -2.191 27.538 29.762 -0.055 0.000 1.526 69 H HN 0.783 nan 8.280 nan 0.000 0.415 70 T N -4.131 110.092 114.554 -0.552 0.000 2.903 70 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 70 T C 1.017 175.632 174.700 -0.142 0.000 1.093 70 T CA -0.962 60.969 62.100 -0.281 0.000 1.002 70 T CB 1.234 69.967 68.868 -0.225 0.000 1.127 70 T HN -0.140 nan 8.240 nan 0.000 0.488 71 F N 1.064 121.030 119.950 0.027 0.000 2.154 71 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 71 F C 2.576 178.438 175.800 0.104 0.000 1.087 71 F CA 1.276 59.398 58.000 0.204 0.000 1.274 71 F CB -1.369 37.733 39.000 0.171 0.000 1.009 71 F HN 0.607 nan 8.300 nan 0.000 0.485 72 Q N 0.078 119.975 119.800 0.162 0.000 2.002 72 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 72 Q C 2.563 178.527 176.000 -0.061 0.000 0.988 72 Q CA 2.235 58.063 55.803 0.041 0.000 0.843 72 Q CB -0.977 27.706 28.738 -0.092 0.000 0.908 72 Q HN 0.346 nan 8.270 nan 0.000 0.420 73 A N -0.455 122.208 122.820 -0.263 0.000 1.940 73 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 73 A C 1.778 179.274 177.584 -0.147 0.000 1.176 73 A CA 1.595 53.435 52.037 -0.327 0.000 0.631 73 A CB -0.833 17.844 19.000 -0.537 0.000 0.814 73 A HN 0.426 nan 8.150 nan 0.000 0.446 74 Y N 0.412 120.720 120.300 0.012 0.000 2.220 74 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 74 Y C 2.260 178.128 175.900 -0.053 0.000 1.129 74 Y CA 0.677 58.734 58.100 -0.072 0.000 1.161 74 Y CB -0.790 37.634 38.460 -0.061 0.000 0.997 74 Y HN 0.293 nan 8.280 nan 0.000 0.522 75 D N 0.217 120.792 120.400 0.292 0.000 2.104 75 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 75 D C 2.128 178.519 176.300 0.152 0.000 0.994 75 D CA 1.474 55.638 54.000 0.273 0.000 0.830 75 D CB -0.198 40.748 40.800 0.245 0.000 0.959 75 D HN 0.252 nan 8.370 nan 0.000 0.452 76 K N 0.607 121.068 120.400 0.101 0.000 1.991 76 K HA -0.141 4.178 4.320 -0.000 0.000 0.212 76 K C 2.191 178.826 176.600 0.058 0.000 1.049 76 K CA 1.951 58.278 56.287 0.066 0.000 0.932 76 K CB -0.073 32.457 32.500 0.050 0.000 0.717 76 K HN 0.124 nan 8.250 nan 0.000 0.441 77 S N -0.777 114.956 115.700 0.055 0.000 2.402 77 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 77 S C 2.008 176.637 174.600 0.048 0.000 1.021 77 S CA 1.372 59.602 58.200 0.049 0.000 0.974 77 S CB -0.479 62.743 63.200 0.037 0.000 0.800 77 S HN 0.509 nan 8.310 nan 0.000 0.484 78 H N 1.732 120.760 119.070 -0.070 0.000 2.370 78 H HA 0.279 4.835 4.556 -0.000 0.000 0.304 78 H C 1.860 177.165 175.328 -0.039 0.000 1.055 78 H CA 1.792 57.775 56.048 -0.108 0.000 1.373 78 H CB -0.488 29.123 29.762 -0.251 0.000 1.423 78 H HN 0.525 nan 8.280 nan 0.000 0.533 79 N N -0.536 118.123 118.700 -0.069 0.000 2.220 79 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 79 N C 1.674 177.143 175.510 -0.069 0.000 1.023 79 N CA 0.743 53.736 53.050 -0.094 0.000 0.856 79 N CB 0.288 38.796 38.487 0.035 0.000 0.997 79 N HN 0.383 nan 8.380 nan 0.000 0.429 80 E N 1.265 121.452 120.200 -0.021 0.000 2.012 80 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 80 E C 1.730 178.315 176.600 -0.024 0.000 0.977 80 E CA 0.534 56.925 56.400 -0.017 0.000 0.832 80 E CB 0.057 29.759 29.700 0.003 0.000 0.790 80 E HN 0.166 nan 8.360 nan 0.000 0.466 81 L N 0.655 121.876 121.223 -0.003 0.000 2.362 81 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 81 L C 0.361 177.223 176.870 -0.013 0.000 1.134 81 L CA 0.572 55.418 54.840 0.010 0.000 0.807 81 L CB -0.557 41.538 42.059 0.060 0.000 0.927 81 L HN 0.213 nan 8.230 nan 0.000 0.447 82 K N 0.110 120.478 120.400 -0.054 0.000 3.419 82 K HA -0.171 4.149 4.320 -0.000 0.000 0.272 82 K C 0.203 176.770 176.600 -0.054 0.000 0.973 82 K CA 0.306 56.536 56.287 -0.095 0.000 0.749 82 K CB -1.544 30.899 32.500 -0.094 0.000 1.403 82 K HN 0.392 nan 8.250 nan 0.000 0.456 83 A N 0.447 123.253 122.820 -0.023 0.000 2.304 83 A HA 0.427 4.747 4.320 -0.000 0.000 0.271 83 A C 1.427 178.992 177.584 -0.032 0.000 1.091 83 A CA -0.074 51.963 52.037 0.000 0.000 0.812 83 A CB 0.732 19.746 19.000 0.023 0.000 1.056 83 A HN 0.321 nan 8.150 nan 0.000 0.489 84 S N -0.735 114.939 115.700 -0.044 0.000 2.368 84 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 84 S C -0.072 174.320 174.600 -0.348 0.000 1.030 84 S CA 1.469 59.565 58.200 -0.173 0.000 0.999 84 S CB -0.369 62.767 63.200 -0.106 0.000 0.844 84 S HN 0.613 nan 8.310 nan 0.000 0.459 85 Y N -0.712 119.544 120.300 -0.073 0.000 2.536 85 Y HA 0.560 5.110 4.550 -0.000 0.000 0.347 85 Y C -0.343 175.491 175.900 -0.111 0.000 1.000 85 Y CA -1.065 56.985 58.100 -0.083 0.000 1.051 85 Y CB 1.117 39.585 38.460 0.013 0.000 1.259 85 Y HN -0.061 nan 8.280 nan 0.000 0.468 86 I N 2.450 123.022 120.570 0.004 0.000 2.306 86 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 86 I C -0.184 175.989 176.117 0.092 0.000 1.036 86 I CA -0.520 60.717 61.300 -0.106 0.000 1.221 86 I CB 0.825 38.545 38.000 -0.467 0.000 1.385 86 I HN 0.488 nan 8.210 nan 0.000 0.472 87 E N 7.952 128.259 120.200 0.179 0.000 2.194 87 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 87 E C -0.994 175.827 176.600 0.368 0.000 1.035 87 E CA -0.349 56.220 56.400 0.281 0.000 0.836 87 E CB 1.130 30.994 29.700 0.274 0.000 1.070 87 E HN 0.502 nan 8.360 nan 0.000 0.401 88 I N 3.477 124.239 120.570 0.321 0.000 2.509 88 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 88 I C -0.301 175.892 176.117 0.127 0.000 1.020 88 I CA -0.868 60.588 61.300 0.259 0.000 1.088 88 I CB 1.865 39.938 38.000 0.121 0.000 1.267 88 I HN 0.212 nan 8.210 nan 0.000 0.430 89 D N 7.036 127.363 120.400 -0.122 0.000 2.256 89 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 89 D C -0.503 175.681 176.300 -0.195 0.000 1.062 89 D CA -0.236 53.692 54.000 -0.120 0.000 0.832 89 D CB 2.265 43.032 40.800 -0.055 0.000 1.135 89 D HN 0.259 nan 8.370 nan 0.000 0.484 90 L N 2.448 123.603 121.223 -0.113 0.000 2.307 90 L HA 0.361 4.701 4.340 -0.000 0.000 0.282 90 L C 0.415 177.170 176.870 -0.191 0.000 1.051 90 L CA -0.550 54.202 54.840 -0.147 0.000 0.804 90 L CB 0.984 42.967 42.059 -0.126 0.000 1.197 90 L HN 0.102 nan 8.230 nan 0.000 0.431 91 Q N 2.613 122.253 119.800 -0.267 0.000 2.553 91 Q HA 0.563 4.903 4.340 -0.000 0.000 0.293 91 Q C -1.297 174.389 176.000 -0.524 0.000 1.038 91 Q CA -0.829 54.744 55.803 -0.383 0.000 0.777 91 Q CB 3.364 32.036 28.738 -0.109 0.000 1.487 91 Q HN 0.503 nan 8.270 nan 0.000 0.426 92 R N -0.099 119.985 120.500 -0.694 0.000 2.744 92 R HA 0.579 4.919 4.340 -0.000 0.000 0.279 92 R C -0.368 175.918 176.300 -0.024 0.000 0.977 92 R CA -0.214 55.673 56.100 -0.355 0.000 0.906 92 R CB 1.512 31.534 30.300 -0.464 0.000 1.197 92 R HN 0.840 nan 8.270 nan 0.000 0.463 93 T N -0.477 114.101 114.554 0.039 0.000 2.816 93 T HA 0.128 4.478 4.350 -0.000 0.000 0.282 93 T C 1.165 175.939 174.700 0.123 0.000 0.993 93 T CA -0.634 61.534 62.100 0.114 0.000 0.994 93 T CB 1.188 70.143 68.868 0.145 0.000 1.025 93 T HN 0.724 nan 8.240 nan 0.000 0.529 94 K N 0.383 120.862 120.400 0.133 0.000 2.074 94 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 94 K C 0.910 177.556 176.600 0.077 0.000 1.048 94 K CA 2.012 58.359 56.287 0.100 0.000 0.926 94 K CB -0.413 32.138 32.500 0.084 0.000 0.713 94 K HN 0.824 nan 8.250 nan 0.000 0.444 95 D N -1.165 119.291 120.400 0.094 0.000 2.434 95 D HA 0.104 4.744 4.640 -0.000 0.000 0.232 95 D C 0.731 177.015 176.300 -0.027 0.000 1.166 95 D CA 0.482 54.518 54.000 0.060 0.000 0.830 95 D CB 0.065 40.932 40.800 0.110 0.000 0.960 95 D HN 0.376 nan 8.370 nan 0.000 0.497 96 G N 0.626 109.418 108.800 -0.014 0.000 2.160 96 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 96 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 96 G C -0.160 174.639 174.900 -0.169 0.000 1.008 96 G CA -0.187 44.862 45.100 -0.086 0.000 0.724 96 G HN 0.570 nan 8.290 nan 0.000 0.514 97 H N -0.395 118.661 119.070 -0.024 0.000 2.580 97 H HA 0.357 4.913 4.556 -0.000 0.000 0.322 97 H C 1.007 176.289 175.328 -0.077 0.000 1.082 97 H CA -0.300 55.726 56.048 -0.037 0.000 1.383 97 H CB 1.025 30.775 29.762 -0.020 0.000 1.450 97 H HN 0.162 nan 8.280 nan 0.000 0.505 98 L N 4.462 125.694 121.223 0.015 0.000 2.410 98 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 98 L C 0.464 177.314 176.870 -0.033 0.000 1.144 98 L CA -0.234 54.566 54.840 -0.066 0.000 0.863 98 L CB 0.492 42.506 42.059 -0.075 0.000 1.140 98 L HN 0.335 nan 8.230 nan 0.000 0.463 99 V N 0.719 120.585 119.914 -0.079 0.000 3.102 99 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 99 V C -0.199 175.838 176.094 -0.096 0.000 1.135 99 V CA -1.021 61.242 62.300 -0.062 0.000 1.022 99 V CB 1.824 33.612 31.823 -0.058 0.000 1.056 99 V HN 0.733 nan 8.190 nan 0.000 0.436 100 A N 3.938 126.714 122.820 -0.074 0.000 2.276 100 A HA 0.885 5.205 4.320 -0.000 0.000 0.300 100 A C -0.415 177.042 177.584 -0.210 0.000 1.235 100 A CA -0.367 51.573 52.037 -0.162 0.000 0.867 100 A CB 0.259 19.258 19.000 -0.002 0.000 1.137 100 A HN 1.469 nan 8.150 nan 0.000 0.527 101 M N 2.126 121.545 119.600 -0.302 0.000 2.389 101 M HA 0.208 4.688 4.480 -0.000 0.000 0.291 101 M C -0.188 176.067 176.300 -0.075 0.000 1.128 101 M CA -0.491 54.731 55.300 -0.130 0.000 0.942 101 M CB 1.416 33.971 32.600 -0.075 0.000 1.783 101 M HN 0.988 nan 8.290 nan 0.000 0.501 102 H N 1.777 120.858 119.070 0.018 0.000 2.307 102 H HA 0.128 4.684 4.556 -0.000 0.000 0.303 102 H C -0.263 175.073 175.328 0.014 0.000 1.073 102 H CA 2.225 58.302 56.048 0.048 0.000 1.338 102 H CB 0.463 30.281 29.762 0.093 0.000 1.389 102 H HN 0.614 nan 8.280 nan 0.000 0.503 103 D N 0.108 120.526 120.400 0.030 0.000 2.383 103 D HA 0.010 4.650 4.640 -0.000 0.000 0.248 103 D C 0.964 177.247 176.300 -0.030 0.000 1.170 103 D CA -0.051 53.932 54.000 -0.029 0.000 0.977 103 D CB 0.649 41.450 40.800 0.001 0.000 1.120 103 D HN 0.498 nan 8.370 nan 0.000 0.481 104 E N -0.586 119.604 120.200 -0.017 0.000 2.481 104 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 104 E C 0.275 176.892 176.600 0.029 0.000 1.047 104 E CA 0.488 56.906 56.400 0.029 0.000 0.867 104 E CB 0.134 29.834 29.700 0.001 0.000 0.858 104 E HN 0.454 nan 8.360 nan 0.000 0.513 105 T N -1.727 112.823 114.554 -0.006 0.000 2.887 105 T HA 0.290 4.640 4.350 -0.000 0.000 0.288 105 T C 1.011 175.680 174.700 -0.052 0.000 1.021 105 T CA -0.819 61.274 62.100 -0.011 0.000 1.000 105 T CB 2.060 70.907 68.868 -0.035 0.000 1.034 105 T HN -0.074 nan 8.240 nan 0.000 0.467 106 V N -0.158 119.723 119.914 -0.055 0.000 3.461 106 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 106 V C 1.765 177.796 176.094 -0.106 0.000 1.186 106 V CA 0.664 62.893 62.300 -0.119 0.000 1.154 106 V CB -1.519 30.174 31.823 -0.218 0.000 0.802 106 V HN 0.722 nan 8.190 nan 0.000 0.474 107 N N 2.040 120.676 118.700 -0.106 0.000 2.021 107 N HA -0.244 4.496 4.740 -0.000 0.000 0.198 107 N C 1.928 177.357 175.510 -0.136 0.000 1.041 107 N CA 2.593 55.551 53.050 -0.154 0.000 0.862 107 N CB -0.558 37.739 38.487 -0.317 0.000 1.048 107 N HN 0.596 nan 8.380 nan 0.000 0.427 108 R N -0.088 120.298 120.500 -0.191 0.000 2.091 108 R HA -0.079 4.260 4.340 -0.000 0.000 0.238 108 R C 1.107 177.082 176.300 -0.541 0.000 1.136 108 R CA 1.877 57.819 56.100 -0.263 0.000 0.959 108 R CB -0.285 29.863 30.300 -0.253 0.000 0.856 108 R HN 0.491 nan 8.270 nan 0.000 0.437 109 T N -2.582 111.573 114.554 -0.664 0.000 3.134 109 T HA 0.142 4.492 4.350 -0.000 0.000 0.260 109 T C 0.316 174.705 174.700 -0.518 0.000 1.027 109 T CA 0.080 61.467 62.100 -1.189 0.000 0.913 109 T CB 0.343 68.637 68.868 -0.958 0.000 1.046 109 T HN 0.349 nan 8.240 nan 0.000 0.553 110 T N -0.697 113.745 114.554 -0.187 0.000 2.787 110 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 110 T C -0.210 174.542 174.700 0.087 0.000 1.221 110 T CA -0.753 61.352 62.100 0.007 0.000 1.006 110 T CB 1.305 70.141 68.868 -0.053 0.000 1.328 110 T HN 0.029 nan 8.240 nan 0.000 0.509 111 N N -0.085 118.676 118.700 0.102 0.000 2.362 111 N HA 0.278 5.018 4.740 -0.000 0.000 0.211 111 N C 0.470 176.040 175.510 0.099 0.000 1.170 111 N CA -0.330 52.784 53.050 0.106 0.000 0.828 111 N CB 0.044 38.586 38.487 0.092 0.000 1.034 111 N HN 0.911 nan 8.380 nan 0.000 0.475 112 G N -1.093 107.786 108.800 0.132 0.000 2.714 112 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 112 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 112 G C -1.583 173.556 174.900 0.400 0.000 1.308 112 G CA -0.586 44.636 45.100 0.204 0.000 0.964 112 G HN 0.335 nan 8.290 nan 0.000 0.484 113 H N -1.410 117.768 119.070 0.181 0.000 2.821 113 H HA 0.622 5.178 4.556 -0.000 0.000 0.373 113 H C 0.253 175.720 175.328 0.231 0.000 1.165 113 H CA -0.126 56.009 56.048 0.144 0.000 1.154 113 H CB 2.387 32.200 29.762 0.085 0.000 1.765 113 H HN 1.246 nan 8.280 nan 0.000 0.549 114 G N 1.630 110.567 108.800 0.229 0.000 2.381 114 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.672 114 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.672 114 G C -1.479 173.539 174.900 0.198 0.000 1.324 114 G CA -1.112 44.111 45.100 0.206 0.000 0.975 114 G HN 0.437 nan 8.290 nan 0.000 0.593 115 K N 0.298 120.789 120.400 0.152 0.000 2.218 115 K HA 0.413 4.733 4.320 -0.000 0.000 0.276 115 K C 1.649 178.384 176.600 0.225 0.000 1.022 115 K CA -0.288 56.076 56.287 0.128 0.000 0.946 115 K CB 2.021 34.564 32.500 0.071 0.000 1.000 115 K HN 0.334 nan 8.250 nan 0.000 0.468 116 V N 2.253 122.270 119.914 0.171 0.000 2.324 116 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 116 V C 2.243 178.477 176.094 0.234 0.000 1.060 116 V CA 2.334 64.736 62.300 0.170 0.000 1.042 116 V CB -0.902 30.984 31.823 0.106 0.000 0.650 116 V HN 0.908 nan 8.190 nan 0.000 0.450 117 E N -0.275 120.056 120.200 0.218 0.000 2.516 117 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 117 E C 1.045 177.730 176.600 0.142 0.000 1.069 117 E CA 1.124 57.641 56.400 0.195 0.000 0.876 117 E CB -0.233 29.585 29.700 0.198 0.000 0.843 117 E HN 0.552 nan 8.360 nan 0.000 0.530 118 D N -0.195 120.294 120.400 0.148 0.000 2.350 118 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 118 D C -0.512 175.770 176.300 -0.031 0.000 1.031 118 D CA 0.379 54.396 54.000 0.029 0.000 0.861 118 D CB 0.149 40.925 40.800 -0.041 0.000 0.926 118 D HN 0.230 nan 8.370 nan 0.000 0.520 119 Y N 0.545 120.869 120.300 0.039 0.000 2.387 119 Y HA 0.233 4.783 4.550 -0.000 0.000 0.330 119 Y C 1.166 177.091 175.900 0.041 0.000 1.133 119 Y CA -0.905 57.216 58.100 0.034 0.000 1.152 119 Y CB 1.302 39.780 38.460 0.029 0.000 1.215 119 Y HN -0.283 nan 8.280 nan 0.000 0.466 120 T N -0.054 114.615 114.554 0.192 0.000 2.918 120 T HA 0.162 4.511 4.350 -0.000 0.000 0.283 120 T C 0.918 175.697 174.700 0.131 0.000 1.001 120 T CA -0.822 61.362 62.100 0.141 0.000 1.041 120 T CB 1.114 70.040 68.868 0.097 0.000 1.028 120 T HN 0.641 nan 8.240 nan 0.000 0.511 121 L N 0.847 122.129 121.223 0.098 0.000 2.021 121 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 121 L C 2.193 179.050 176.870 -0.021 0.000 1.074 121 L CA 2.058 56.890 54.840 -0.015 0.000 0.760 121 L CB -1.127 40.787 42.059 -0.242 0.000 0.889 121 L HN 0.916 nan 8.230 nan 0.000 0.433 122 D N -0.717 119.683 120.400 0.000 0.000 2.123 122 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 122 D C 1.911 178.238 176.300 0.045 0.000 0.992 122 D CA 1.643 55.649 54.000 0.009 0.000 0.833 122 D CB 0.198 41.011 40.800 0.021 0.000 0.954 122 D HN 0.622 nan 8.370 nan 0.000 0.455 123 E N 0.014 120.272 120.200 0.097 0.000 2.072 123 E HA -0.144 4.205 4.350 -0.000 0.000 0.190 123 E C 2.176 178.879 176.600 0.172 0.000 0.982 123 E CA 0.164 56.664 56.400 0.167 0.000 0.803 123 E CB -0.067 29.778 29.700 0.242 0.000 0.755 123 E HN 0.130 nan 8.360 nan 0.000 0.453 124 L N 1.604 122.898 121.223 0.119 0.000 2.127 124 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 124 L C 1.797 178.622 176.870 -0.076 0.000 1.089 124 L CA 1.625 56.417 54.840 -0.081 0.000 0.757 124 L CB -0.068 41.932 42.059 -0.098 0.000 0.899 124 L HN -0.115 nan 8.230 nan 0.000 0.434 125 K N -0.609 119.770 120.400 -0.035 0.000 2.442 125 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 125 K C 1.870 178.460 176.600 -0.017 0.000 1.042 125 K CA 0.500 56.762 56.287 -0.042 0.000 0.958 125 K CB -0.032 32.443 32.500 -0.041 0.000 0.766 125 K HN 0.464 nan 8.250 nan 0.000 0.474 126 Q N 0.184 119.989 119.800 0.009 0.000 2.269 126 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 126 Q C 1.070 177.083 176.000 0.021 0.000 0.946 126 Q CA 0.266 56.085 55.803 0.027 0.000 0.877 126 Q CB -0.065 28.707 28.738 0.057 0.000 0.963 126 Q HN 0.293 nan 8.270 nan 0.000 0.472 127 L N 1.737 122.957 121.223 -0.004 0.000 2.492 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.280 127 L C 0.657 177.534 176.870 0.011 0.000 1.240 127 L CA 0.131 54.965 54.840 -0.010 0.000 0.831 127 L CB 0.113 42.118 42.059 -0.091 0.000 1.100 127 L HN 0.032 nan 8.230 nan 0.000 0.505 128 D N 0.906 121.334 120.400 0.046 0.000 2.427 128 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 128 D C 0.079 176.458 176.300 0.132 0.000 1.076 128 D CA -0.335 53.716 54.000 0.084 0.000 0.849 128 D CB 1.831 42.694 40.800 0.105 0.000 1.052 128 D HN 0.562 nan 8.370 nan 0.000 0.515 129 A N 2.658 125.552 122.820 0.124 0.000 2.379 129 A HA 0.416 4.735 4.320 -0.000 0.000 0.236 129 A C 1.335 179.142 177.584 0.371 0.000 1.272 129 A CA 0.445 52.601 52.037 0.199 0.000 0.886 129 A CB 0.398 19.440 19.000 0.071 0.000 0.962 129 A HN 0.580 nan 8.150 nan 0.000 0.504 130 G N -1.474 107.486 108.800 0.266 0.000 2.834 130 G HA2 0.102 4.062 3.960 -0.000 0.000 0.198 130 G HA3 0.102 4.062 3.960 -0.000 0.000 0.198 130 G C 1.481 176.417 174.900 0.061 0.000 1.070 130 G CA 0.982 46.153 45.100 0.117 0.000 0.771 130 G HN 0.336 nan 8.290 nan 0.000 0.601 131 S N 1.252 117.049 115.700 0.163 0.000 2.381 131 S HA -0.206 4.263 4.470 -0.000 0.000 0.230 131 S C 2.018 176.679 174.600 0.102 0.000 1.052 131 S CA 1.924 60.208 58.200 0.140 0.000 1.068 131 S CB -0.599 62.693 63.200 0.154 0.000 0.918 131 S HN 0.752 nan 8.310 nan 0.000 0.448 132 W N 1.143 122.532 121.300 0.148 0.000 2.331 132 W HA -0.212 4.448 4.660 -0.000 0.000 0.291 132 W C 1.785 178.417 176.519 0.187 0.000 1.214 132 W CA 0.868 58.294 57.345 0.134 0.000 1.228 132 W CB -1.228 28.302 29.460 0.116 0.000 1.135 132 W HN 0.332 nan 8.180 nan 0.000 0.537 133 F N 3.329 122.462 119.950 -1.362 0.000 2.146 133 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 133 F C 2.216 177.850 175.800 -0.276 0.000 1.096 133 F CA 2.265 59.575 58.000 -1.150 0.000 1.275 133 F CB -0.804 37.549 39.000 -1.077 0.000 1.008 133 F HN -0.272 nan 8.300 nan 0.000 0.480 134 N N 0.892 119.573 118.700 -0.032 0.000 2.104 134 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 134 N C 1.904 177.362 175.510 -0.087 0.000 1.024 134 N CA 1.541 54.600 53.050 0.015 0.000 0.853 134 N CB -0.568 37.976 38.487 0.096 0.000 1.008 134 N HN 0.383 nan 8.380 nan 0.000 0.424 135 K N 1.221 121.580 120.400 -0.069 0.000 2.097 135 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 135 K C 1.921 178.437 176.600 -0.141 0.000 1.050 135 K CA 1.129 57.381 56.287 -0.058 0.000 0.938 135 K CB 0.086 32.596 32.500 0.018 0.000 0.718 135 K HN 0.023 nan 8.250 nan 0.000 0.442 136 K N -0.702 119.555 120.400 -0.238 0.000 2.186 136 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 136 K C -0.259 175.869 176.600 -0.788 0.000 1.052 136 K CA 0.755 56.768 56.287 -0.456 0.000 0.965 136 K CB 0.294 32.526 32.500 -0.446 0.000 0.746 136 K HN 0.094 nan 8.250 nan 0.000 0.457 137 Y N -0.042 120.021 120.300 -0.394 0.000 2.562 137 Y HA 0.290 4.840 4.550 -0.000 0.000 0.363 137 Y C -2.216 173.523 175.900 -0.268 0.000 0.991 137 Y CA -2.431 55.455 58.100 -0.357 0.000 1.121 137 Y CB 1.412 39.507 38.460 -0.609 0.000 1.159 137 Y HN 0.096 nan 8.280 nan 0.000 0.651 138 P HA -0.250 nan 4.420 nan 0.000 0.218 138 P C 1.332 178.595 177.300 -0.061 0.000 1.146 138 P CA 1.728 64.788 63.100 -0.066 0.000 0.813 138 P CB 0.279 31.938 31.700 -0.070 0.000 0.778 139 K N -2.216 118.115 120.400 -0.115 0.000 2.439 139 K HA -0.089 4.231 4.320 -0.000 0.000 0.197 139 K C 0.704 177.122 176.600 -0.304 0.000 1.041 139 K CA 1.280 57.421 56.287 -0.243 0.000 0.970 139 K CB -0.407 31.873 32.500 -0.366 0.000 0.773 139 K HN 0.142 nan 8.250 nan 0.000 0.479 140 Y N 0.464 120.838 120.300 0.122 0.000 2.527 140 Y HA 0.421 4.970 4.550 -0.000 0.000 0.247 140 Y C 0.786 176.856 175.900 0.283 0.000 1.138 140 Y CA -0.782 57.467 58.100 0.249 0.000 1.228 140 Y CB 0.270 38.982 38.460 0.420 0.000 1.252 140 Y HN 0.122 nan 8.280 nan 0.000 0.531 141 A N 1.583 124.557 122.820 0.256 0.000 2.614 141 A HA 0.268 4.588 4.320 -0.000 0.000 0.231 141 A C 0.365 177.943 177.584 -0.010 0.000 1.076 141 A CA 0.512 52.657 52.037 0.179 0.000 0.767 141 A CB 0.052 19.087 19.000 0.059 0.000 1.012 141 A HN 0.485 nan 8.150 nan 0.000 0.512 142 R N 0.028 120.412 120.500 -0.193 0.000 2.563 142 R HA 0.461 4.801 4.340 -0.000 0.000 0.262 142 R C 0.601 176.736 176.300 -0.276 0.000 1.128 142 R CA 0.088 55.930 56.100 -0.430 0.000 0.969 142 R CB 0.855 30.514 30.300 -1.068 0.000 1.251 142 R HN 0.998 nan 8.270 nan 0.000 0.442 143 A N 1.616 124.347 122.820 -0.148 0.000 1.940 143 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 143 A C 1.657 179.228 177.584 -0.022 0.000 1.176 143 A CA 2.140 54.145 52.037 -0.053 0.000 0.631 143 A CB -0.594 18.385 19.000 -0.034 0.000 0.814 143 A HN 0.829 nan 8.150 nan 0.000 0.446 144 S N -1.457 114.206 115.700 -0.062 0.000 2.469 144 S HA -0.149 4.321 4.470 -0.000 0.000 0.238 144 S C 1.658 176.364 174.600 0.178 0.000 0.998 144 S CA 1.115 59.337 58.200 0.036 0.000 0.957 144 S CB -0.672 62.545 63.200 0.029 0.000 0.764 144 S HN 0.536 nan 8.310 nan 0.000 0.514 145 Y N 1.931 122.249 120.300 0.030 0.000 2.439 145 Y HA 0.285 4.835 4.550 -0.000 0.000 0.292 145 Y C 1.257 177.173 175.900 0.027 0.000 1.130 145 Y CA -0.571 57.537 58.100 0.013 0.000 1.254 145 Y CB -0.747 37.724 38.460 0.017 0.000 1.000 145 Y HN 0.302 nan 8.280 nan 0.000 0.554 146 K N 1.564 122.077 120.400 0.189 0.000 2.448 146 K HA -0.084 4.236 4.320 -0.000 0.000 0.278 146 K C 0.646 177.310 176.600 0.108 0.000 1.009 146 K CA 0.213 56.578 56.287 0.130 0.000 0.995 146 K CB 0.102 32.658 32.500 0.092 0.000 0.917 146 K HN 0.216 nan 8.250 nan 0.000 0.481 147 N N -0.359 118.399 118.700 0.097 0.000 2.741 147 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 147 N C -0.761 174.784 175.510 0.058 0.000 1.115 147 N CA 0.902 53.996 53.050 0.073 0.000 0.724 147 N CB -0.825 37.697 38.487 0.060 0.000 1.090 147 N HN 0.723 nan 8.380 nan 0.000 0.558 148 A N 0.226 123.085 122.820 0.065 0.000 2.445 148 A HA 0.342 4.662 4.320 -0.000 0.000 0.242 148 A C 0.746 178.323 177.584 -0.010 0.000 1.075 148 A CA 0.393 52.444 52.037 0.025 0.000 0.777 148 A CB 0.628 19.629 19.000 0.002 0.000 1.013 148 A HN 0.111 nan 8.150 nan 0.000 0.493 149 K N 0.804 121.157 120.400 -0.078 0.000 2.166 149 K HA 0.505 4.825 4.320 -0.000 0.000 0.245 149 K C -0.585 175.916 176.600 -0.166 0.000 0.967 149 K CA -0.824 55.395 56.287 -0.115 0.000 0.863 149 K CB 1.572 33.987 32.500 -0.142 0.000 1.107 149 K HN 0.373 nan 8.250 nan 0.000 0.436 150 V N 4.560 124.392 119.914 -0.136 0.000 2.555 150 V HA 0.166 4.285 4.120 -0.000 0.000 0.286 150 V C -1.836 174.152 176.094 -0.177 0.000 1.044 150 V CA -1.067 61.156 62.300 -0.128 0.000 1.026 150 V CB 0.852 32.609 31.823 -0.110 0.000 0.981 150 V HN 0.650 nan 8.190 nan 0.000 0.480 151 P HA 0.357 nan 4.420 nan 0.000 0.290 151 P C -0.551 176.732 177.300 -0.027 0.000 1.283 151 P CA -0.378 62.623 63.100 -0.164 0.000 0.869 151 P CB 1.644 33.273 31.700 -0.119 0.000 1.100 152 T N -0.628 113.924 114.554 -0.004 0.000 2.918 152 T HA 0.172 4.522 4.350 -0.000 0.000 0.283 152 T C 1.236 175.964 174.700 0.047 0.000 1.001 152 T CA -0.690 61.418 62.100 0.014 0.000 1.041 152 T CB 0.551 69.426 68.868 0.012 0.000 1.028 152 T HN 0.200 nan 8.240 nan 0.000 0.511 153 L N 0.913 122.146 121.223 0.017 0.000 2.079 153 L HA 0.010 4.349 4.340 -0.000 0.000 0.210 153 L C 2.044 178.884 176.870 -0.050 0.000 1.081 153 L CA 2.116 56.946 54.840 -0.018 0.000 0.752 153 L CB -1.141 40.892 42.059 -0.044 0.000 0.896 153 L HN 0.950 nan 8.230 nan 0.000 0.433 154 D N -0.696 119.703 120.400 -0.001 0.000 2.084 154 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 154 D C 2.027 178.297 176.300 -0.050 0.000 0.990 154 D CA 1.650 55.651 54.000 0.002 0.000 0.826 154 D CB 0.004 40.877 40.800 0.123 0.000 0.971 154 D HN 0.534 nan 8.370 nan 0.000 0.453 155 E N -0.190 120.044 120.200 0.058 0.000 2.085 155 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 155 E C 2.357 179.030 176.600 0.122 0.000 0.994 155 E CA 0.824 57.311 56.400 0.145 0.000 0.801 155 E CB -0.099 29.781 29.700 0.301 0.000 0.743 155 E HN 0.447 nan 8.360 nan 0.000 0.453 156 I N 1.049 121.720 120.570 0.168 0.000 2.113 156 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 156 I C 2.450 178.583 176.117 0.025 0.000 1.070 156 I CA 1.172 62.591 61.300 0.197 0.000 1.332 156 I CB -0.367 37.734 38.000 0.169 0.000 1.044 156 I HN 0.114 nan 8.210 nan 0.000 0.402 157 L N 0.310 121.390 121.223 -0.240 0.000 2.042 157 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 157 L C 2.621 179.266 176.870 -0.375 0.000 1.076 157 L CA 1.462 56.014 54.840 -0.479 0.000 0.749 157 L CB -0.724 40.781 42.059 -0.923 0.000 0.893 157 L HN 0.289 nan 8.230 nan 0.000 0.432 158 E N 0.900 120.857 120.200 -0.404 0.000 2.033 158 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 158 E C 2.276 178.780 176.600 -0.160 0.000 1.011 158 E CA 1.724 58.033 56.400 -0.152 0.000 0.815 158 E CB -0.161 29.511 29.700 -0.047 0.000 0.755 158 E HN 0.197 nan 8.360 nan 0.000 0.451 159 R N -1.336 118.977 120.500 -0.311 0.000 2.080 159 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 159 R C 1.867 177.779 176.300 -0.646 0.000 1.137 159 R CA 1.866 57.602 56.100 -0.608 0.000 0.943 159 R CB -0.377 29.256 30.300 -1.111 0.000 0.846 159 R HN 0.330 nan 8.270 nan 0.000 0.431 160 Y N -0.166 120.097 120.300 -0.061 0.000 2.490 160 Y HA 0.292 4.842 4.550 -0.000 0.000 0.281 160 Y C 1.163 177.087 175.900 0.040 0.000 1.174 160 Y CA 0.417 58.482 58.100 -0.057 0.000 1.295 160 Y CB 0.008 38.324 38.460 -0.240 0.000 1.062 160 Y HN 0.402 nan 8.280 nan 0.000 0.522 161 G N 1.473 110.357 108.800 0.139 0.000 2.888 161 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.441 161 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.441 161 G C -1.714 173.331 174.900 0.241 0.000 1.461 161 G CA -0.369 44.825 45.100 0.157 0.000 0.897 161 G HN 0.155 nan 8.290 nan 0.000 0.547 162 P HA 0.018 nan 4.420 nan 0.000 0.242 162 P C 0.779 178.132 177.300 0.089 0.000 1.197 162 P CA 0.792 63.982 63.100 0.150 0.000 0.765 162 P CB 0.100 31.862 31.700 0.104 0.000 0.936 163 N N -0.521 118.275 118.700 0.160 0.000 2.220 163 N HA 0.120 4.860 4.740 -0.000 0.000 0.195 163 N C 0.960 176.642 175.510 0.286 0.000 1.123 163 N CA 0.003 53.183 53.050 0.218 0.000 0.874 163 N CB 0.493 39.075 38.487 0.158 0.000 0.995 163 N HN 0.121 nan 8.380 nan 0.000 0.498 164 A N 0.887 123.807 122.820 0.168 0.000 2.267 164 A HA 0.413 4.733 4.320 -0.000 0.000 0.271 164 A C 0.103 177.569 177.584 -0.196 0.000 1.131 164 A CA -0.133 51.822 52.037 -0.135 0.000 0.818 164 A CB 0.320 18.983 19.000 -0.562 0.000 1.118 164 A HN 0.108 nan 8.150 nan 0.000 0.501 165 N N -0.666 117.725 118.700 -0.515 0.000 2.346 165 N HA 0.496 5.236 4.740 -0.000 0.000 0.289 165 N C -1.917 173.433 175.510 -0.266 0.000 1.027 165 N CA 0.029 52.867 53.050 -0.354 0.000 0.864 165 N CB 1.388 39.406 38.487 -0.782 0.000 1.370 165 N HN 0.537 nan 8.380 nan 0.000 0.481 166 Y N 0.481 120.955 120.300 0.289 0.000 2.409 166 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 166 Y C -0.590 175.477 175.900 0.278 0.000 1.033 166 Y CA -0.874 57.376 58.100 0.250 0.000 1.094 166 Y CB 1.787 40.302 38.460 0.092 0.000 1.210 166 Y HN 0.438 nan 8.280 nan 0.000 0.456 167 Y N 3.857 124.295 120.300 0.230 0.000 2.555 167 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 167 Y C -0.881 175.091 175.900 0.120 0.000 0.984 167 Y CA -0.722 57.409 58.100 0.051 0.000 1.298 167 Y CB 0.466 38.869 38.460 -0.096 0.000 1.094 167 Y HN 0.482 nan 8.280 nan 0.000 0.500 168 I N 3.896 124.575 120.570 0.181 0.000 2.359 168 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 168 I C -0.253 175.928 176.117 0.106 0.000 0.987 168 I CA -0.653 60.730 61.300 0.137 0.000 1.225 168 I CB 1.692 39.730 38.000 0.063 0.000 1.366 168 I HN 0.487 nan 8.210 nan 0.000 0.466 169 E N 4.866 125.128 120.200 0.102 0.000 2.166 169 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 169 E C -0.820 175.798 176.600 0.030 0.000 0.941 169 E CA -0.569 55.869 56.400 0.065 0.000 0.784 169 E CB 1.421 31.166 29.700 0.075 0.000 1.115 169 E HN 0.706 nan 8.360 nan 0.000 0.399 170 T N 1.301 115.872 114.554 0.029 0.000 2.940 170 T HA 0.560 4.910 4.350 -0.000 0.000 0.288 170 T C -0.126 174.615 174.700 0.068 0.000 1.033 170 T CA -0.955 61.165 62.100 0.034 0.000 1.033 170 T CB 1.822 70.706 68.868 0.026 0.000 1.079 170 T HN 0.220 nan 8.240 nan 0.000 0.496 171 K N 0.620 121.079 120.400 0.097 0.000 2.632 171 K HA 0.666 4.985 4.320 -0.000 0.000 0.267 171 K C 0.297 176.951 176.600 0.090 0.000 1.028 171 K CA -0.782 55.574 56.287 0.116 0.000 1.045 171 K CB 0.396 32.998 32.500 0.169 0.000 1.400 171 K HN 0.635 nan 8.250 nan 0.000 0.522 172 S N 2.157 117.894 115.700 0.063 0.000 2.564 172 S HA 0.098 4.568 4.470 -0.000 0.000 0.278 172 S C -1.926 172.694 174.600 0.034 0.000 1.333 172 S CA -0.873 57.348 58.200 0.035 0.000 1.048 172 S CB 0.613 63.818 63.200 0.007 0.000 0.900 172 S HN 0.313 nan 8.310 nan 0.000 0.505 173 P HA -0.122 nan 4.420 nan 0.000 0.229 173 P C 0.854 178.159 177.300 0.009 0.000 1.150 173 P CA 0.797 63.908 63.100 0.018 0.000 0.765 173 P CB 0.062 31.762 31.700 -0.000 0.000 0.783 174 D N -1.578 118.818 120.400 -0.006 0.000 2.379 174 D HA -0.042 4.598 4.640 -0.000 0.000 0.218 174 D C 1.836 178.099 176.300 -0.061 0.000 1.006 174 D CA 0.373 54.356 54.000 -0.028 0.000 0.893 174 D CB -0.822 39.958 40.800 -0.034 0.000 1.019 174 D HN 0.040 nan 8.370 nan 0.000 0.503 175 V N -0.405 119.458 119.914 -0.085 0.000 2.358 175 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 175 V C 0.096 175.986 176.094 -0.340 0.000 1.047 175 V CA 1.172 63.330 62.300 -0.237 0.000 1.035 175 V CB -0.478 31.186 31.823 -0.265 0.000 0.658 175 V HN 0.170 nan 8.190 nan 0.000 0.452 176 Y N 0.609 120.899 120.300 -0.016 0.000 2.535 176 Y HA 0.501 5.051 4.550 -0.000 0.000 0.351 176 Y C -2.516 173.373 175.900 -0.018 0.000 1.050 176 Y CA -3.180 54.910 58.100 -0.017 0.000 1.168 176 Y CB 0.403 38.853 38.460 -0.017 0.000 1.116 176 Y HN 0.249 nan 8.280 nan 0.000 0.654 177 P HA 0.097 nan 4.420 nan 0.000 0.258 177 P C 1.006 178.335 177.300 0.048 0.000 1.172 177 P CA 1.795 64.927 63.100 0.053 0.000 0.762 177 P CB 0.574 32.288 31.700 0.025 0.000 0.764 178 G N 3.179 111.997 108.800 0.029 0.000 2.213 178 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.226 178 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.226 178 G C 0.942 175.843 174.900 0.002 0.000 0.992 178 G CA 0.315 45.420 45.100 0.009 0.000 0.632 178 G HN 0.524 nan 8.290 nan 0.000 0.511 179 M N 0.479 120.091 119.600 0.020 0.000 2.073 179 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 179 M C 2.358 178.647 176.300 -0.018 0.000 1.070 179 M CA 3.046 58.340 55.300 -0.010 0.000 1.103 179 M CB -0.197 32.412 32.600 0.015 0.000 1.321 179 M HN 0.303 nan 8.290 nan 0.000 0.405 180 E N 0.479 120.677 120.200 -0.005 0.000 2.049 180 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 180 E C 1.786 178.375 176.600 -0.018 0.000 1.007 180 E CA 2.069 58.463 56.400 -0.011 0.000 0.809 180 E CB -0.377 29.318 29.700 -0.007 0.000 0.749 180 E HN 0.555 nan 8.360 nan 0.000 0.450 181 E N 0.619 120.807 120.200 -0.019 0.000 2.130 181 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 181 E C 2.078 178.661 176.600 -0.029 0.000 0.998 181 E CA 1.348 57.734 56.400 -0.024 0.000 0.806 181 E CB -0.137 29.549 29.700 -0.023 0.000 0.738 181 E HN 0.339 nan 8.360 nan 0.000 0.459 182 Q N -0.442 119.338 119.800 -0.032 0.000 2.046 182 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 182 Q C 2.208 178.186 176.000 -0.037 0.000 0.975 182 Q CA 0.966 56.745 55.803 -0.040 0.000 0.836 182 Q CB -0.212 28.496 28.738 -0.050 0.000 0.896 182 Q HN 0.222 nan 8.270 nan 0.000 0.428 183 L N 0.974 122.175 121.223 -0.037 0.000 1.990 183 L HA -0.214 4.125 4.340 -0.000 0.000 0.213 183 L C 1.980 178.832 176.870 -0.030 0.000 1.072 183 L CA 1.773 56.591 54.840 -0.036 0.000 0.755 183 L CB -0.683 41.357 42.059 -0.032 0.000 0.889 183 L HN 0.211 nan 8.230 nan 0.000 0.432 184 L N -0.593 120.615 121.223 -0.025 0.000 2.042 184 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 184 L C 2.680 179.532 176.870 -0.030 0.000 1.076 184 L CA 1.267 56.093 54.840 -0.023 0.000 0.749 184 L CB -1.010 41.037 42.059 -0.020 0.000 0.893 184 L HN 0.443 nan 8.230 nan 0.000 0.432 185 A N -1.056 121.743 122.820 -0.034 0.000 1.902 185 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 185 A C 2.547 180.103 177.584 -0.048 0.000 1.181 185 A CA 2.081 54.092 52.037 -0.043 0.000 0.623 185 A CB -0.654 18.320 19.000 -0.043 0.000 0.818 185 A HN 0.343 nan 8.150 nan 0.000 0.443 186 S N -0.544 115.140 115.700 -0.026 0.000 2.356 186 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 186 S C 1.930 176.555 174.600 0.042 0.000 1.032 186 S CA 1.364 59.575 58.200 0.018 0.000 1.005 186 S CB -0.480 62.736 63.200 0.025 0.000 0.867 186 S HN 0.494 nan 8.310 nan 0.000 0.449 187 L N 1.272 122.490 121.223 -0.009 0.000 2.042 187 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 187 L C 2.689 179.536 176.870 -0.039 0.000 1.076 187 L CA 1.741 56.567 54.840 -0.023 0.000 0.749 187 L CB -0.502 41.541 42.059 -0.028 0.000 0.893 187 L HN 0.347 nan 8.230 nan 0.000 0.432 188 K N 0.764 121.127 120.400 -0.062 0.000 2.057 188 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 188 K C 2.252 178.720 176.600 -0.221 0.000 1.049 188 K CA 1.557 57.786 56.287 -0.097 0.000 0.931 188 K CB -0.046 32.411 32.500 -0.073 0.000 0.714 188 K HN 0.122 nan 8.250 nan 0.000 0.440 189 K N -0.003 120.246 120.400 -0.251 0.000 2.074 189 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 189 K C 1.079 177.224 176.600 -0.760 0.000 1.048 189 K CA 1.489 57.509 56.287 -0.445 0.000 0.926 189 K CB -0.119 32.129 32.500 -0.420 0.000 0.713 189 K HN 0.376 nan 8.250 nan 0.000 0.444 190 H N 0.047 118.910 119.070 -0.345 0.000 2.592 190 H HA 0.042 4.598 4.556 -0.000 0.000 0.291 190 H C -0.281 174.921 175.328 -0.210 0.000 1.052 190 H CA 0.396 56.270 56.048 -0.290 0.000 1.175 190 H CB -0.087 29.583 29.762 -0.152 0.000 1.378 190 H HN 0.377 nan 8.280 nan 0.000 0.576 191 H N -0.756 118.317 119.070 0.005 0.000 2.921 191 H HA -0.172 4.384 4.556 -0.000 0.000 0.281 191 H C 1.160 176.487 175.328 -0.001 0.000 1.165 191 H CA 0.625 56.670 56.048 -0.005 0.000 1.151 191 H CB -1.816 27.940 29.762 -0.011 0.000 1.311 191 H HN 0.408 nan 8.280 nan 0.000 0.361 192 L N 0.194 121.453 121.223 0.060 0.000 2.592 192 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 192 L C 2.223 179.124 176.870 0.052 0.000 1.127 192 L CA 0.209 55.083 54.840 0.057 0.000 0.884 192 L CB 0.185 42.273 42.059 0.049 0.000 1.065 192 L HN 0.160 nan 8.230 nan 0.000 0.457 193 L N -0.393 120.851 121.223 0.036 0.000 2.585 193 L HA 0.068 4.408 4.340 -0.000 0.000 0.226 193 L C 0.776 177.675 176.870 0.047 0.000 1.113 193 L CA -0.283 54.581 54.840 0.041 0.000 0.876 193 L CB -0.187 41.886 42.059 0.023 0.000 1.072 193 L HN 0.316 nan 8.230 nan 0.000 0.468 194 N N 0.635 119.361 118.700 0.043 0.000 2.412 194 N HA -0.144 4.596 4.740 -0.000 0.000 0.258 194 N C 0.741 176.264 175.510 0.022 0.000 1.236 194 N CA 0.449 53.518 53.050 0.032 0.000 0.882 194 N CB 0.526 39.031 38.487 0.028 0.000 1.066 194 N HN -0.021 nan 8.380 nan 0.000 0.465 195 N N 2.465 121.165 118.700 0.001 0.000 2.132 195 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 195 N C 1.212 176.713 175.510 -0.016 0.000 1.015 195 N CA 1.081 54.108 53.050 -0.039 0.000 0.864 195 N CB -0.227 38.197 38.487 -0.105 0.000 1.006 195 N HN 0.620 nan 8.380 nan 0.000 0.430 196 N N 0.590 119.288 118.700 -0.003 0.000 2.025 196 N HA -0.162 4.578 4.740 -0.000 0.000 0.194 196 N C 1.230 176.772 175.510 0.053 0.000 1.044 196 N CA 1.139 54.197 53.050 0.015 0.000 0.851 196 N CB 0.103 38.592 38.487 0.004 0.000 1.036 196 N HN 0.131 nan 8.380 nan 0.000 0.422 197 K N 1.223 121.640 120.400 0.029 0.000 2.103 197 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 197 K C 2.234 178.950 176.600 0.194 0.000 1.048 197 K CA 0.600 56.918 56.287 0.051 0.000 0.930 197 K CB -0.656 31.796 32.500 -0.079 0.000 0.716 197 K HN 0.346 nan 8.250 nan 0.000 0.444 198 L N 1.231 122.524 121.223 0.116 0.000 2.046 198 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 198 L C 2.121 179.055 176.870 0.106 0.000 1.077 198 L CA 1.440 56.350 54.840 0.117 0.000 0.747 198 L CB -0.354 41.754 42.059 0.083 0.000 0.896 198 L HN 0.267 nan 8.230 nan 0.000 0.432 199 K N -1.276 119.171 120.400 0.077 0.000 2.487 199 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 199 K C 0.809 177.458 176.600 0.081 0.000 1.027 199 K CA 0.339 56.663 56.287 0.061 0.000 1.054 199 K CB -0.055 32.460 32.500 0.024 0.000 0.824 199 K HN 0.180 nan 8.250 nan 0.000 0.510 200 N N 0.891 119.668 118.700 0.128 0.000 2.230 200 N HA 0.050 4.790 4.740 -0.000 0.000 0.202 200 N C 0.636 176.166 175.510 0.034 0.000 1.119 200 N CA 0.739 53.854 53.050 0.107 0.000 0.851 200 N CB 1.175 39.780 38.487 0.197 0.000 0.990 200 N HN 0.496 nan 8.380 nan 0.000 0.497 201 G N 0.532 109.390 108.800 0.098 0.000 2.148 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 201 G C 0.739 175.723 174.900 0.139 0.000 0.981 201 G CA 0.210 45.386 45.100 0.127 0.000 0.670 201 G HN 0.490 nan 8.290 nan 0.000 0.528 202 H N -1.003 118.148 119.070 0.135 0.000 2.518 202 H HA 0.157 4.713 4.556 -0.000 0.000 0.289 202 H C 0.793 176.282 175.328 0.269 0.000 1.051 202 H CA 1.692 57.834 56.048 0.156 0.000 1.280 202 H CB 0.395 30.241 29.762 0.138 0.000 1.380 202 H HN 0.335 nan 8.280 nan 0.000 0.566 203 V N 2.101 122.206 119.914 0.318 0.000 2.623 203 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 203 V C -0.393 175.738 176.094 0.061 0.000 1.054 203 V CA -0.578 61.853 62.300 0.218 0.000 0.882 203 V CB 2.548 34.463 31.823 0.153 0.000 1.002 203 V HN 0.112 nan 8.190 nan 0.000 0.424 204 M N 5.900 125.431 119.600 -0.114 0.000 2.090 204 M HA 0.543 5.023 4.480 -0.000 0.000 0.277 204 M C -1.022 175.039 176.300 -0.397 0.000 0.935 204 M CA -0.126 54.921 55.300 -0.422 0.000 0.966 204 M CB 1.868 33.814 32.600 -1.090 0.000 1.635 204 M HN 0.437 nan 8.290 nan 0.000 0.446 205 I N 4.003 124.455 120.570 -0.198 0.000 2.331 205 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 205 I C 0.351 176.416 176.117 -0.087 0.000 0.998 205 I CA -0.416 60.824 61.300 -0.099 0.000 1.267 205 I CB 1.399 39.381 38.000 -0.030 0.000 1.386 205 I HN 0.631 nan 8.210 nan 0.000 0.476 206 Q N 5.118 124.905 119.800 -0.023 0.000 2.387 206 Q HA 0.802 5.141 4.340 -0.000 0.000 0.273 206 Q C -1.059 174.924 176.000 -0.028 0.000 1.089 206 Q CA -0.775 55.035 55.803 0.012 0.000 0.824 206 Q CB 2.715 31.556 28.738 0.171 0.000 1.367 206 Q HN 0.524 nan 8.270 nan 0.000 0.443 207 S N 0.235 115.877 115.700 -0.097 0.000 2.597 207 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 207 S C -1.148 173.354 174.600 -0.163 0.000 1.132 207 S CA -0.574 57.570 58.200 -0.094 0.000 0.835 207 S CB 0.759 63.963 63.200 0.007 0.000 1.092 207 S HN 0.632 nan 8.310 nan 0.000 0.457 208 F N 1.832 121.785 119.950 0.006 0.000 2.569 208 F HA 0.308 4.834 4.527 -0.000 0.000 0.295 208 F C 1.797 177.614 175.800 0.029 0.000 1.115 208 F CA 0.526 58.535 58.000 0.015 0.000 1.450 208 F CB 0.285 39.284 39.000 -0.002 0.000 1.107 208 F HN 0.476 nan 8.300 nan 0.000 0.563 209 S N 0.770 116.578 115.700 0.180 0.000 2.400 209 S HA 0.040 4.510 4.470 -0.000 0.000 0.295 209 S C 1.087 175.718 174.600 0.051 0.000 1.113 209 S CA -0.611 57.650 58.200 0.101 0.000 1.064 209 S CB -0.008 63.234 63.200 0.071 0.000 0.990 209 S HN 0.210 nan 8.310 nan 0.000 0.502 210 D N 3.635 124.061 120.400 0.044 0.000 2.178 210 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 210 D C 1.459 177.672 176.300 -0.145 0.000 0.980 210 D CA 1.039 55.028 54.000 -0.017 0.000 0.842 210 D CB 0.199 41.008 40.800 0.014 0.000 0.948 210 D HN 0.626 nan 8.370 nan 0.000 0.472 211 E N 0.845 120.998 120.200 -0.078 0.000 2.051 211 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 211 E C 2.037 178.587 176.600 -0.083 0.000 0.991 211 E CA 0.790 57.137 56.400 -0.087 0.000 0.799 211 E CB -0.342 29.333 29.700 -0.042 0.000 0.748 211 E HN -0.008 nan 8.360 nan 0.000 0.449 212 S N -0.811 114.864 115.700 -0.042 0.000 2.356 212 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 212 S C 1.922 176.497 174.600 -0.040 0.000 1.032 212 S CA 1.143 59.328 58.200 -0.024 0.000 1.005 212 S CB -0.286 62.920 63.200 0.010 0.000 0.867 212 S HN 0.279 nan 8.310 nan 0.000 0.449 213 L N 0.950 122.140 121.223 -0.055 0.000 2.017 213 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 213 L C 2.738 179.531 176.870 -0.128 0.000 1.073 213 L CA 1.351 56.163 54.840 -0.046 0.000 0.745 213 L CB -0.521 41.560 42.059 0.036 0.000 0.894 213 L HN 0.266 nan 8.230 nan 0.000 0.432 214 K N 0.298 120.504 120.400 -0.324 0.000 2.097 214 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 214 K C 2.136 178.671 176.600 -0.108 0.000 1.049 214 K CA 1.212 57.304 56.287 -0.324 0.000 0.933 214 K CB -0.128 32.116 32.500 -0.427 0.000 0.717 214 K HN 0.245 nan 8.250 nan 0.000 0.442 215 K N 1.443 121.790 120.400 -0.088 0.000 2.026 215 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 215 K C 2.066 178.650 176.600 -0.028 0.000 1.048 215 K CA 1.145 57.401 56.287 -0.050 0.000 0.929 215 K CB -0.055 32.420 32.500 -0.041 0.000 0.713 215 K HN 0.038 nan 8.250 nan 0.000 0.439 216 I N 0.281 120.845 120.570 -0.010 0.000 2.252 216 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 216 I C 2.454 178.589 176.117 0.031 0.000 1.102 216 I CA 1.347 62.653 61.300 0.009 0.000 1.385 216 I CB -0.422 37.592 38.000 0.024 0.000 1.064 216 I HN 0.337 nan 8.210 nan 0.000 0.414 217 H N 1.318 120.361 119.070 -0.044 0.000 2.387 217 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 217 H C 2.367 177.665 175.328 -0.049 0.000 1.090 217 H CA 1.748 57.779 56.048 -0.028 0.000 1.332 217 H CB 0.049 29.812 29.762 0.003 0.000 1.386 217 H HN 0.099 nan 8.280 nan 0.000 0.516 218 R N -0.342 120.111 120.500 -0.079 0.000 2.066 218 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 218 R C 2.477 178.694 176.300 -0.139 0.000 1.131 218 R CA 1.590 57.614 56.100 -0.128 0.000 0.955 218 R CB -0.176 30.084 30.300 -0.067 0.000 0.851 218 R HN 0.475 nan 8.270 nan 0.000 0.432 219 Q N 0.087 119.829 119.800 -0.096 0.000 2.167 219 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 219 Q C -0.187 175.750 176.000 -0.105 0.000 0.970 219 Q CA 0.958 56.711 55.803 -0.084 0.000 0.855 219 Q CB 0.367 29.073 28.738 -0.053 0.000 0.911 219 Q HN 0.038 nan 8.270 nan 0.000 0.438 220 N N -0.330 118.293 118.700 -0.129 0.000 2.747 220 N HA 0.025 4.765 4.740 -0.000 0.000 0.262 220 N C -0.536 174.853 175.510 -0.202 0.000 1.261 220 N CA -0.087 52.875 53.050 -0.146 0.000 0.809 220 N CB 0.946 39.400 38.487 -0.055 0.000 1.450 220 N HN 0.225 nan 8.380 nan 0.000 0.560 221 K N 1.099 121.260 120.400 -0.397 0.000 2.442 221 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 221 K C 0.372 176.899 176.600 -0.122 0.000 1.044 221 K CA 1.139 57.144 56.287 -0.471 0.000 0.948 221 K CB -0.109 32.059 32.500 -0.554 0.000 0.762 221 K HN 0.544 nan 8.250 nan 0.000 0.472 222 H N 0.240 119.306 119.070 -0.006 0.000 2.548 222 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 222 H C -0.223 175.133 175.328 0.047 0.000 0.969 222 H CA -0.576 55.489 56.048 0.029 0.000 1.155 222 H CB 0.603 30.374 29.762 0.014 0.000 1.394 222 H HN -0.089 nan 8.280 nan 0.000 0.570 223 V N 3.408 123.414 119.914 0.153 0.000 2.432 223 V HA 0.103 4.223 4.120 -0.000 0.000 0.271 223 V C -2.020 174.134 176.094 0.099 0.000 1.046 223 V CA -1.904 60.461 62.300 0.109 0.000 0.945 223 V CB 1.085 32.952 31.823 0.073 0.000 0.992 223 V HN 0.065 nan 8.190 nan 0.000 0.471 224 P HA 0.201 nan 4.420 nan 0.000 0.264 224 P C -0.735 176.557 177.300 -0.012 0.000 1.193 224 P CA 0.272 63.384 63.100 0.019 0.000 0.763 224 P CB 0.385 32.083 31.700 -0.005 0.000 0.810 225 L N 3.172 124.393 121.223 -0.004 0.000 2.342 225 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 225 L C -0.421 176.435 176.870 -0.022 0.000 1.008 225 L CA -1.114 53.725 54.840 -0.001 0.000 0.818 225 L CB 2.135 44.237 42.059 0.071 0.000 1.296 225 L HN 0.028 nan 8.230 nan 0.000 0.427 226 V N 1.851 121.750 119.914 -0.025 0.000 2.483 226 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 226 V C -0.292 175.796 176.094 -0.009 0.000 1.027 226 V CA -0.825 61.470 62.300 -0.009 0.000 0.855 226 V CB 1.875 33.725 31.823 0.044 0.000 0.995 226 V HN 0.610 nan 8.190 nan 0.000 0.424 227 K N 5.567 125.949 120.400 -0.030 0.000 2.276 227 K HA 0.483 4.803 4.320 -0.000 0.000 0.285 227 K C -0.879 175.656 176.600 -0.110 0.000 1.062 227 K CA 0.010 56.271 56.287 -0.043 0.000 0.918 227 K CB 0.462 32.940 32.500 -0.037 0.000 1.055 227 K HN 0.633 nan 8.250 nan 0.000 0.477 228 L N 5.276 126.342 121.223 -0.261 0.000 2.281 228 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 228 L C -0.411 176.382 176.870 -0.128 0.000 1.074 228 L CA -1.091 53.435 54.840 -0.524 0.000 0.817 228 L CB 1.230 42.316 42.059 -1.621 0.000 1.168 228 L HN 0.379 nan 8.230 nan 0.000 0.434 229 V N 2.558 122.571 119.914 0.165 0.000 2.539 229 V HA 0.230 4.350 4.120 -0.000 0.000 0.292 229 V C 0.264 176.687 176.094 0.549 0.000 1.045 229 V CA -0.624 61.897 62.300 0.369 0.000 0.945 229 V CB 1.891 33.857 31.823 0.238 0.000 0.993 229 V HN 0.662 nan 8.190 nan 0.000 0.464 230 D N 1.808 122.465 120.400 0.429 0.000 2.411 230 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 230 D C -0.008 176.381 176.300 0.148 0.000 1.201 230 D CA -0.615 53.567 54.000 0.302 0.000 0.996 230 D CB 1.182 42.035 40.800 0.088 0.000 1.101 230 D HN 0.437 nan 8.370 nan 0.000 0.504 231 K N -0.069 120.382 120.400 0.085 0.000 2.402 231 K HA 0.262 4.582 4.320 -0.000 0.000 0.285 231 K C 0.684 177.257 176.600 -0.046 0.000 1.054 231 K CA 0.909 57.185 56.287 -0.018 0.000 1.001 231 K CB -0.188 32.293 32.500 -0.031 0.000 0.946 231 K HN 0.543 nan 8.250 nan 0.000 0.473 232 G N 3.558 112.309 108.800 -0.081 0.000 2.284 232 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G C 0.983 175.811 174.900 -0.119 0.000 1.012 232 G CA 0.513 45.559 45.100 -0.090 0.000 0.618 232 G HN 0.696 nan 8.290 nan 0.000 0.521 233 E N 0.143 120.279 120.200 -0.107 0.000 2.204 233 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 233 E C 2.433 178.732 176.600 -0.502 0.000 0.990 233 E CA 1.338 57.635 56.400 -0.171 0.000 0.821 233 E CB -0.165 29.530 29.700 -0.009 0.000 0.750 233 E HN 0.595 nan 8.360 nan 0.000 0.477 234 L N 1.211 122.183 121.223 -0.419 0.000 2.013 234 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 234 L C 2.028 178.552 176.870 -0.575 0.000 1.073 234 L CA 1.971 56.472 54.840 -0.564 0.000 0.753 234 L CB -0.676 41.234 42.059 -0.247 0.000 0.890 234 L HN 0.113 nan 8.230 nan 0.000 0.432 235 Q N -0.285 119.322 119.800 -0.323 0.000 2.020 235 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 235 Q C 2.199 178.072 176.000 -0.211 0.000 0.982 235 Q CA 2.040 57.723 55.803 -0.201 0.000 0.838 235 Q CB -0.639 28.025 28.738 -0.123 0.000 0.899 235 Q HN 0.610 nan 8.270 nan 0.000 0.423 236 Q N -0.195 119.469 119.800 -0.227 0.000 2.268 236 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 236 Q C -0.207 175.795 176.000 0.003 0.000 0.995 236 Q CA 1.237 56.973 55.803 -0.113 0.000 0.901 236 Q CB -0.542 28.149 28.738 -0.077 0.000 0.921 236 Q HN 0.478 nan 8.270 nan 0.000 0.421 237 F N 0.723 120.695 119.950 0.035 0.000 2.444 237 F HA 0.388 4.914 4.527 -0.000 0.000 0.342 237 F C 0.220 176.054 175.800 0.057 0.000 1.121 237 F CA -1.971 56.056 58.000 0.044 0.000 0.997 237 F CB 0.581 39.608 39.000 0.045 0.000 1.130 237 F HN -0.107 nan 8.300 nan 0.000 0.454 238 N N 1.012 119.884 118.700 0.288 0.000 2.240 238 N HA 0.002 4.742 4.740 -0.000 0.000 0.250 238 N C 0.192 175.836 175.510 0.224 0.000 1.316 238 N CA 0.129 53.303 53.050 0.207 0.000 0.894 238 N CB 0.254 38.825 38.487 0.140 0.000 1.101 238 N HN 0.615 nan 8.380 nan 0.000 0.491 239 D N -1.781 118.732 120.400 0.187 0.000 2.149 239 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 239 D C 1.647 178.013 176.300 0.110 0.000 0.972 239 D CA 0.972 55.080 54.000 0.179 0.000 0.835 239 D CB -0.405 40.504 40.800 0.181 0.000 0.966 239 D HN 0.683 nan 8.370 nan 0.000 0.476 240 Q N 0.419 120.271 119.800 0.088 0.000 2.084 240 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 240 Q C 2.147 178.167 176.000 0.034 0.000 0.978 240 Q CA 1.261 57.096 55.803 0.053 0.000 0.844 240 Q CB 0.134 28.900 28.738 0.048 0.000 0.898 240 Q HN 0.010 nan 8.270 nan 0.000 0.426 241 R N 0.340 120.866 120.500 0.044 0.000 2.070 241 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 241 R C 2.318 178.578 176.300 -0.066 0.000 1.137 241 R CA 1.653 57.732 56.100 -0.035 0.000 0.945 241 R CB -0.587 29.689 30.300 -0.041 0.000 0.845 241 R HN 0.337 nan 8.270 nan 0.000 0.430 242 L N 0.590 121.840 121.223 0.045 0.000 2.042 242 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 242 L C 2.405 179.305 176.870 0.051 0.000 1.076 242 L CA 1.318 56.238 54.840 0.134 0.000 0.749 242 L CB -0.610 41.602 42.059 0.254 0.000 0.893 242 L HN 0.141 nan 8.230 nan 0.000 0.432 243 K N 0.684 121.083 120.400 -0.002 0.000 2.063 243 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 243 K C 1.930 178.473 176.600 -0.095 0.000 1.048 243 K CA 1.956 58.205 56.287 -0.064 0.000 0.928 243 K CB -0.394 32.091 32.500 -0.024 0.000 0.713 243 K HN 0.639 nan 8.250 nan 0.000 0.442 244 E N 0.455 120.615 120.200 -0.066 0.000 2.112 244 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 244 E C 2.200 178.686 176.600 -0.191 0.000 0.979 244 E CA 0.629 56.996 56.400 -0.055 0.000 0.814 244 E CB -0.428 29.281 29.700 0.016 0.000 0.762 244 E HN 0.195 nan 8.360 nan 0.000 0.460 245 I N 1.235 121.649 120.570 -0.260 0.000 2.208 245 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 245 I C 2.780 178.485 176.117 -0.687 0.000 1.097 245 I CA 1.296 62.236 61.300 -0.599 0.000 1.363 245 I CB -0.239 37.615 38.000 -0.244 0.000 1.051 245 I HN 0.067 nan 8.210 nan 0.000 0.413 246 R N 1.391 121.693 120.500 -0.329 0.000 2.285 246 R HA -0.113 4.227 4.340 -0.000 0.000 0.213 246 R C 2.194 178.253 176.300 -0.402 0.000 1.068 246 R CA 1.472 57.288 56.100 -0.474 0.000 1.004 246 R CB -0.506 29.375 30.300 -0.698 0.000 0.873 246 R HN 0.483 nan 8.270 nan 0.000 0.467 247 S N -1.085 114.405 115.700 -0.350 0.000 2.489 247 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 247 S C 1.330 175.803 174.600 -0.213 0.000 0.995 247 S CA 0.630 58.717 58.200 -0.188 0.000 0.934 247 S CB -0.371 62.804 63.200 -0.041 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.358 119.749 120.300 -0.322 0.000 2.425 248 Y HA 0.776 5.326 4.550 -0.000 0.000 0.261 248 Y C 0.428 176.075 175.900 -0.422 0.000 1.084 248 Y CA -0.841 56.858 58.100 -0.668 0.000 1.248 248 Y CB -0.006 38.149 38.460 -0.508 0.000 1.270 248 Y HN 0.342 nan 8.280 nan 0.000 0.524 249 A N 1.289 123.872 122.820 -0.395 0.000 2.330 249 A HA 0.571 4.891 4.320 -0.000 0.000 0.313 249 A C 0.182 177.703 177.584 -0.105 0.000 1.124 249 A CA -0.547 51.394 52.037 -0.160 0.000 0.774 249 A CB 0.740 19.669 19.000 -0.118 0.000 1.198 249 A HN 0.388 nan 8.150 nan 0.000 0.465 250 I N 2.315 122.837 120.570 -0.081 0.000 2.761 250 I HA 0.209 4.379 4.170 -0.000 0.000 0.261 250 I C 0.955 177.088 176.117 0.027 0.000 1.198 250 I CA 1.148 62.384 61.300 -0.107 0.000 1.482 250 I CB -0.108 37.810 38.000 -0.137 0.000 1.100 250 I HN 0.573 nan 8.210 nan 0.000 0.445 251 G N 0.173 109.002 108.800 0.048 0.000 2.537 251 G HA2 0.587 4.547 3.960 -0.000 0.000 0.308 251 G HA3 0.587 4.547 3.960 -0.000 0.000 0.308 251 G C -2.006 172.873 174.900 -0.035 0.000 1.237 251 G CA -0.490 44.625 45.100 0.024 0.000 0.968 251 G HN 0.076 nan 8.290 nan 0.000 0.481 252 L N 0.714 121.823 121.223 -0.191 0.000 2.409 252 L HA 0.777 5.117 4.340 -0.000 0.000 0.272 252 L C 0.153 176.958 176.870 -0.109 0.000 0.980 252 L CA -0.512 54.136 54.840 -0.320 0.000 0.826 252 L CB 2.117 43.671 42.059 -0.842 0.000 1.268 252 L HN 0.679 nan 8.230 nan 0.000 0.407 253 G N 5.553 114.353 108.800 0.000 0.000 3.205 253 G HA2 0.562 4.522 3.960 -0.000 0.000 0.343 253 G HA3 0.562 4.522 3.960 -0.000 0.000 0.343 253 G C -2.958 172.079 174.900 0.228 0.000 1.305 253 G CA -0.969 44.231 45.100 0.166 0.000 1.120 253 G HN 0.417 nan 8.290 nan 0.000 0.472 254 P HA 0.217 nan 4.420 nan 0.000 0.281 254 P C -0.656 176.571 177.300 -0.121 0.000 1.264 254 P CA -0.580 62.605 63.100 0.141 0.000 0.824 254 P CB 1.905 33.616 31.700 0.017 0.000 1.092 255 D N 0.939 121.100 120.400 -0.398 0.000 2.458 255 D HA -0.103 4.537 4.640 -0.000 0.000 0.243 255 D C 1.096 177.121 176.300 -0.458 0.000 1.146 255 D CA 0.042 53.465 54.000 -0.961 0.000 0.877 255 D CB 0.358 40.825 40.800 -0.554 0.000 1.176 255 D HN 0.393 nan 8.370 nan 0.000 0.461 256 Y N 1.987 122.037 120.300 -0.417 0.000 2.315 256 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 256 Y C 2.108 177.952 175.900 -0.093 0.000 1.154 256 Y CA 1.800 59.796 58.100 -0.172 0.000 1.229 256 Y CB -1.075 37.304 38.460 -0.135 0.000 0.980 256 Y HN 0.370 nan 8.280 nan 0.000 0.540 257 T N -3.059 111.004 114.554 -0.818 0.000 2.962 257 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 257 T C 1.123 175.690 174.700 -0.221 0.000 1.088 257 T CA 1.243 63.005 62.100 -0.563 0.000 1.127 257 T CB -0.454 68.053 68.868 -0.602 0.000 0.883 257 T HN 0.439 nan 8.240 nan 0.000 0.493 258 D N 0.770 121.059 120.400 -0.185 0.000 2.355 258 D HA 0.228 4.867 4.640 -0.000 0.000 0.218 258 D C 0.576 176.858 176.300 -0.031 0.000 1.004 258 D CA 0.099 54.036 54.000 -0.105 0.000 0.880 258 D CB 0.086 40.813 40.800 -0.121 0.000 0.911 258 D HN 0.442 nan 8.370 nan 0.000 0.528 259 L N 0.833 122.078 121.223 0.037 0.000 2.375 259 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 259 L C 0.700 177.681 176.870 0.186 0.000 1.107 259 L CA -0.041 54.880 54.840 0.134 0.000 0.806 259 L CB 1.357 43.564 42.059 0.248 0.000 1.146 259 L HN -0.047 nan 8.230 nan 0.000 0.447 260 T N -2.757 111.795 114.554 -0.005 0.000 2.894 260 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 260 T C 0.443 174.701 174.700 -0.738 0.000 1.208 260 T CA -0.803 61.094 62.100 -0.338 0.000 1.016 260 T CB 1.758 70.525 68.868 -0.167 0.000 1.192 260 T HN 0.705 nan 8.240 nan 0.000 0.491 261 E N 0.637 120.065 120.200 -1.286 0.000 2.147 261 E HA -0.342 4.007 4.350 -0.000 0.000 0.199 261 E C 1.750 178.260 176.600 -0.150 0.000 1.005 261 E CA 2.458 58.427 56.400 -0.718 0.000 0.810 261 E CB -0.072 29.373 29.700 -0.425 0.000 0.736 261 E HN 0.752 nan 8.360 nan 0.000 0.460 262 Q N 0.868 120.562 119.800 -0.176 0.000 1.994 262 Q HA -0.200 4.140 4.340 -0.000 0.000 0.198 262 Q C 1.833 177.877 176.000 0.074 0.000 0.976 262 Q CA 1.867 57.635 55.803 -0.060 0.000 0.828 262 Q CB -0.846 27.843 28.738 -0.082 0.000 0.894 262 Q HN 0.340 nan 8.270 nan 0.000 0.432 263 N N 0.461 119.185 118.700 0.040 0.000 2.149 263 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 263 N C 1.455 177.045 175.510 0.134 0.000 1.019 263 N CA 2.034 55.152 53.050 0.113 0.000 0.857 263 N CB -1.144 37.377 38.487 0.057 0.000 0.997 263 N HN 0.308 nan 8.380 nan 0.000 0.426 264 T N -0.029 114.585 114.554 0.100 0.000 2.684 264 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 264 T C 1.377 176.099 174.700 0.037 0.000 1.036 264 T CA 1.796 63.947 62.100 0.086 0.000 1.148 264 T CB -0.521 68.445 68.868 0.164 0.000 0.863 264 T HN 0.390 nan 8.240 nan 0.000 0.436 265 H N -0.308 118.794 119.070 0.053 0.000 2.353 265 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 265 H C 2.229 177.643 175.328 0.143 0.000 1.090 265 H CA 1.763 57.900 56.048 0.149 0.000 1.327 265 H CB -0.433 29.507 29.762 0.296 0.000 1.383 265 H HN 0.396 nan 8.280 nan 0.000 0.508 266 H N 0.486 119.665 119.070 0.182 0.000 2.290 266 H HA -0.110 4.445 4.556 -0.000 0.000 0.298 266 H C 2.154 177.533 175.328 0.085 0.000 1.087 266 H CA 1.811 57.938 56.048 0.131 0.000 1.291 266 H CB -0.583 29.241 29.762 0.102 0.000 1.369 266 H HN 0.257 nan 8.280 nan 0.000 0.492 267 L N -0.051 121.144 121.223 -0.047 0.000 2.012 267 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 267 L C 2.622 179.439 176.870 -0.089 0.000 1.073 267 L CA 1.490 56.309 54.840 -0.035 0.000 0.748 267 L CB -0.435 41.613 42.059 -0.019 0.000 0.891 267 L HN 0.196 nan 8.230 nan 0.000 0.431 268 K N -0.017 120.168 120.400 -0.357 0.000 2.103 268 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 268 K C 1.687 177.888 176.600 -0.665 0.000 1.048 268 K CA 1.309 57.089 56.287 -0.845 0.000 0.930 268 K CB -0.548 30.709 32.500 -2.072 0.000 0.716 268 K HN 0.386 nan 8.250 nan 0.000 0.444 269 D N 0.700 120.982 120.400 -0.196 0.000 2.144 269 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 269 D C 1.726 178.043 176.300 0.028 0.000 0.978 269 D CA 0.666 54.768 54.000 0.169 0.000 0.833 269 D CB 0.028 41.005 40.800 0.296 0.000 0.961 269 D HN 0.163 nan 8.370 nan 0.000 0.470 270 L N -0.076 121.088 121.223 -0.098 0.000 2.675 270 L HA 0.067 4.407 4.340 -0.000 0.000 0.238 270 L C 1.506 178.213 176.870 -0.272 0.000 1.155 270 L CA 0.441 55.173 54.840 -0.179 0.000 0.881 270 L CB -0.305 41.617 42.059 -0.229 0.000 1.008 270 L HN 0.130 nan 8.230 nan 0.000 0.443 271 G N -1.060 107.657 108.800 -0.139 0.000 2.176 271 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 271 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 271 G C 0.172 175.051 174.900 -0.035 0.000 0.979 271 G CA -0.451 44.663 45.100 0.023 0.000 0.641 271 G HN 0.143 nan 8.290 nan 0.000 0.530 272 F N 0.364 120.265 119.950 -0.082 0.000 2.440 272 F HA 0.645 5.172 4.527 -0.000 0.000 0.323 272 F C 1.276 176.987 175.800 -0.148 0.000 1.192 272 F CA -0.577 57.340 58.000 -0.138 0.000 1.252 272 F CB 0.605 39.508 39.000 -0.162 0.000 1.214 272 F HN -0.035 nan 8.300 nan 0.000 0.578 273 I N 2.118 122.750 120.570 0.102 0.000 2.378 273 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 273 I C -1.142 174.883 176.117 -0.154 0.000 0.992 273 I CA -0.798 60.467 61.300 -0.059 0.000 1.154 273 I CB 1.647 39.569 38.000 -0.130 0.000 1.315 273 I HN 0.064 nan 8.210 nan 0.000 0.448 274 V N 5.892 125.738 119.914 -0.113 0.000 2.417 274 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 274 V C -0.565 175.613 176.094 0.139 0.000 1.024 274 V CA -0.554 61.714 62.300 -0.053 0.000 0.861 274 V CB 1.306 33.127 31.823 -0.004 0.000 0.985 274 V HN 0.669 nan 8.190 nan 0.000 0.436 275 H N 5.147 124.291 119.070 0.123 0.000 2.569 275 H HA 0.289 4.844 4.556 -0.000 0.000 0.247 275 H C -2.594 172.918 175.328 0.308 0.000 1.346 275 H CA -1.878 54.257 56.048 0.145 0.000 1.502 275 H CB 1.716 31.512 29.762 0.057 0.000 1.512 275 H HN 0.490 nan 8.280 nan 0.000 0.502 276 P HA -0.096 nan 4.420 nan 0.000 0.269 276 P C -0.808 176.702 177.300 0.350 0.000 1.215 276 P CA 0.079 63.332 63.100 0.254 0.000 0.780 276 P CB 0.887 32.692 31.700 0.176 0.000 0.898 277 Y N -2.251 118.126 120.300 0.128 0.000 2.409 277 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 277 Y C 0.204 176.112 175.900 0.014 0.000 1.033 277 Y CA -1.096 56.991 58.100 -0.023 0.000 1.094 277 Y CB 0.063 38.227 38.460 -0.492 0.000 1.210 277 Y HN 0.478 nan 8.280 nan 0.000 0.456 278 T N 1.558 116.133 114.554 0.035 0.000 3.318 278 T HA -0.101 4.249 4.350 -0.000 0.000 0.428 278 T C -0.653 173.982 174.700 -0.107 0.000 0.768 278 T CA 0.476 62.517 62.100 -0.099 0.000 2.218 278 T CB -2.419 66.362 68.868 -0.146 0.000 1.689 278 T HN 0.712 nan 8.240 nan 0.000 0.671 279 V N 3.025 122.780 119.914 -0.265 0.000 2.333 279 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 279 V C 0.921 176.883 176.094 -0.220 0.000 1.028 279 V CA -0.700 61.298 62.300 -0.503 0.000 0.851 279 V CB 1.507 33.007 31.823 -0.538 0.000 1.000 279 V HN 0.652 nan 8.190 nan 0.000 0.456 280 N N 2.160 120.794 118.700 -0.109 0.000 2.171 280 N HA 0.110 4.850 4.740 -0.000 0.000 0.212 280 N C 0.128 175.648 175.510 0.018 0.000 1.184 280 N CA -0.082 53.034 53.050 0.109 0.000 0.888 280 N CB 1.026 39.711 38.487 0.330 0.000 1.038 280 N HN 0.563 nan 8.380 nan 0.000 0.517 281 E N 1.017 121.174 120.200 -0.072 0.000 2.134 281 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 281 E C 0.800 177.359 176.600 -0.068 0.000 0.959 281 E CA -0.292 56.066 56.400 -0.069 0.000 0.783 281 E CB 1.926 31.593 29.700 -0.054 0.000 1.095 281 E HN -0.028 nan 8.360 nan 0.000 0.399 282 K N 1.750 122.120 120.400 -0.051 0.000 2.089 282 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 282 K C 1.718 178.289 176.600 -0.049 0.000 1.048 282 K CA 1.626 57.890 56.287 -0.038 0.000 0.926 282 K CB -0.034 32.441 32.500 -0.041 0.000 0.714 282 K HN 0.498 nan 8.250 nan 0.000 0.448 283 A N 2.206 124.997 122.820 -0.048 0.000 1.873 283 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 283 A C 1.804 179.351 177.584 -0.062 0.000 1.193 283 A CA 2.118 54.129 52.037 -0.044 0.000 0.629 283 A CB -0.538 18.447 19.000 -0.025 0.000 0.826 283 A HN 0.274 nan 8.150 nan 0.000 0.447 284 D N -0.449 119.904 120.400 -0.079 0.000 2.117 284 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 284 D C 2.099 178.311 176.300 -0.148 0.000 0.987 284 D CA 1.570 55.498 54.000 -0.120 0.000 0.829 284 D CB -0.349 40.329 40.800 -0.204 0.000 0.961 284 D HN 0.527 nan 8.370 nan 0.000 0.460 285 M N 0.168 119.703 119.600 -0.108 0.000 2.082 285 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 285 M C 2.372 178.644 176.300 -0.047 0.000 1.069 285 M CA 1.121 56.414 55.300 -0.013 0.000 1.102 285 M CB -0.343 32.329 32.600 0.121 0.000 1.336 285 M HN 0.021 nan 8.290 nan 0.000 0.404 286 L N 0.342 121.513 121.223 -0.087 0.000 2.017 286 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 286 L C 2.589 179.387 176.870 -0.121 0.000 1.073 286 L CA 1.869 56.642 54.840 -0.111 0.000 0.745 286 L CB -0.651 41.357 42.059 -0.086 0.000 0.894 286 L HN 0.184 nan 8.230 nan 0.000 0.432 287 R N -0.526 119.882 120.500 -0.153 0.000 2.097 287 R HA -0.209 4.130 4.340 -0.000 0.000 0.236 287 R C 2.327 178.323 176.300 -0.506 0.000 1.135 287 R CA 2.458 58.396 56.100 -0.270 0.000 0.934 287 R CB -0.609 29.524 30.300 -0.279 0.000 0.846 287 R HN 0.453 nan 8.270 nan 0.000 0.431 288 L N 0.587 121.537 121.223 -0.456 0.000 2.013 288 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 288 L C 2.247 179.096 176.870 -0.034 0.000 1.073 288 L CA 1.999 56.628 54.840 -0.352 0.000 0.753 288 L CB -0.720 41.266 42.059 -0.121 0.000 0.890 288 L HN 0.425 nan 8.230 nan 0.000 0.432 289 N N -0.263 118.442 118.700 0.009 0.000 2.149 289 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 289 N C 1.771 177.437 175.510 0.260 0.000 1.019 289 N CA 1.069 54.207 53.050 0.147 0.000 0.857 289 N CB -0.011 38.312 38.487 -0.273 0.000 0.997 289 N HN 0.364 nan 8.380 nan 0.000 0.426 290 K N 0.094 120.577 120.400 0.139 0.000 2.097 290 K HA -0.124 4.195 4.320 -0.000 0.000 0.205 290 K C 1.516 178.361 176.600 0.409 0.000 1.050 290 K CA 0.929 57.356 56.287 0.232 0.000 0.938 290 K CB -0.135 32.466 32.500 0.168 0.000 0.718 290 K HN 0.241 nan 8.250 nan 0.000 0.442 291 Y N -0.018 120.419 120.300 0.228 0.000 2.207 291 Y HA -0.141 4.409 4.550 -0.000 0.000 0.287 291 Y C 1.981 178.025 175.900 0.240 0.000 1.156 291 Y CA 1.360 59.620 58.100 0.268 0.000 1.182 291 Y CB -0.491 38.093 38.460 0.206 0.000 0.979 291 Y HN 0.380 nan 8.280 nan 0.000 0.521 292 G N -1.101 107.929 108.800 0.384 0.000 2.198 292 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.156 292 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.156 292 G C 0.180 175.195 174.900 0.192 0.000 1.012 292 G CA -0.103 45.160 45.100 0.273 0.000 0.692 292 G HN 0.390 nan 8.290 nan 0.000 0.492 293 V N -1.666 118.406 119.914 0.263 0.000 3.484 293 V HA 0.375 4.495 4.120 -0.000 0.000 0.304 293 V C 0.859 177.121 176.094 0.280 0.000 1.116 293 V CA 1.096 63.540 62.300 0.240 0.000 1.187 293 V CB 0.846 32.831 31.823 0.270 0.000 1.062 293 V HN 0.133 nan 8.190 nan 0.000 0.489 294 D N 1.100 121.670 120.400 0.283 0.000 2.398 294 D HA 0.433 5.072 4.640 -0.000 0.000 0.210 294 D C 0.656 177.164 176.300 0.347 0.000 1.094 294 D CA 1.178 55.331 54.000 0.255 0.000 0.839 294 D CB 1.037 42.001 40.800 0.272 0.000 0.963 294 D HN 1.135 nan 8.370 nan 0.000 0.506 295 G N 0.337 109.362 108.800 0.374 0.000 2.359 295 G HA2 0.318 4.278 3.960 -0.000 0.000 0.293 295 G HA3 0.318 4.278 3.960 -0.000 0.000 0.293 295 G C -1.551 173.261 174.900 -0.147 0.000 1.300 295 G CA -0.237 44.954 45.100 0.152 0.000 0.888 295 G HN 0.268 nan 8.290 nan 0.000 0.541 296 V N -3.055 116.551 119.914 -0.514 0.000 3.216 296 V HA 0.873 4.993 4.120 -0.000 0.000 0.302 296 V C -1.018 174.759 176.094 -0.529 0.000 1.286 296 V CA -1.471 60.544 62.300 -0.475 0.000 1.048 296 V CB 1.678 33.143 31.823 -0.597 0.000 1.081 296 V HN 1.015 nan 8.190 nan 0.000 0.442 297 F N 1.297 121.060 119.950 -0.312 0.000 2.394 297 F HA 0.793 5.320 4.527 -0.000 0.000 0.340 297 F C 0.718 176.349 175.800 -0.282 0.000 1.105 297 F CA 0.359 58.193 58.000 -0.276 0.000 1.124 297 F CB 1.838 40.687 39.000 -0.252 0.000 1.145 297 F HN 0.911 nan 8.300 nan 0.000 0.505 298 T N 1.874 116.391 114.554 -0.063 0.000 2.889 298 T HA 0.249 4.598 4.350 -0.000 0.000 0.315 298 T C 0.008 174.644 174.700 -0.107 0.000 1.291 298 T CA -0.837 61.205 62.100 -0.097 0.000 1.028 298 T CB 1.050 69.844 68.868 -0.124 0.000 1.235 298 T HN 0.535 nan 8.240 nan 0.000 0.491 299 N N 1.569 120.115 118.700 -0.258 0.000 2.336 299 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 299 N C -0.799 174.034 175.510 -1.128 0.000 1.113 299 N CA 0.350 53.023 53.050 -0.629 0.000 0.858 299 N CB 0.167 38.202 38.487 -0.753 0.000 0.970 299 N HN 0.485 nan 8.380 nan 0.000 0.471 300 F N -0.024 119.812 119.950 -0.190 0.000 2.660 300 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 300 F C 1.131 176.932 175.800 0.003 0.000 1.257 300 F CA -1.077 56.825 58.000 -0.163 0.000 1.200 300 F CB 0.552 39.473 39.000 -0.131 0.000 1.473 300 F HN -0.159 nan 8.300 nan 0.000 0.561 301 A N 0.760 123.654 122.820 0.123 0.000 1.892 301 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 301 A C 2.082 179.772 177.584 0.177 0.000 1.188 301 A CA 2.588 54.706 52.037 0.135 0.000 0.631 301 A CB -0.552 18.503 19.000 0.091 0.000 0.822 301 A HN 0.642 nan 8.150 nan 0.000 0.447 302 D N 0.035 120.559 120.400 0.207 0.000 2.097 302 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 302 D C 1.672 178.049 176.300 0.128 0.000 0.989 302 D CA 1.774 55.864 54.000 0.150 0.000 0.827 302 D CB -0.633 40.258 40.800 0.152 0.000 0.966 302 D HN 0.532 nan 8.370 nan 0.000 0.456 303 K N -0.854 119.652 120.400 0.177 0.000 2.074 303 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 303 K C 2.236 178.898 176.600 0.103 0.000 1.048 303 K CA 1.413 57.768 56.287 0.113 0.000 0.926 303 K CB -0.453 32.110 32.500 0.106 0.000 0.713 303 K HN 0.173 nan 8.250 nan 0.000 0.444 304 Y N 2.087 122.388 120.300 0.002 0.000 2.200 304 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 304 Y C 1.789 177.653 175.900 -0.060 0.000 1.137 304 Y CA 1.405 59.474 58.100 -0.051 0.000 1.163 304 Y CB 0.070 38.498 38.460 -0.053 0.000 0.988 304 Y HN -0.091 nan 8.280 nan 0.000 0.518 305 K N 0.009 120.385 120.400 -0.041 0.000 2.147 305 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 305 K C 1.908 178.418 176.600 -0.151 0.000 1.049 305 K CA 1.764 57.977 56.287 -0.123 0.000 0.936 305 K CB -0.111 32.376 32.500 -0.020 0.000 0.722 305 K HN 0.472 nan 8.250 nan 0.000 0.446 306 E N 0.334 120.474 120.200 -0.100 0.000 2.046 306 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 306 E C 1.974 178.486 176.600 -0.146 0.000 0.982 306 E CA 1.021 57.366 56.400 -0.092 0.000 0.800 306 E CB 0.030 29.702 29.700 -0.047 0.000 0.756 306 E HN 0.003 nan 8.360 nan 0.000 0.449 307 V N 1.624 121.422 119.914 -0.193 0.000 2.469 307 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 307 V C 2.121 178.007 176.094 -0.347 0.000 1.064 307 V CA 1.459 63.613 62.300 -0.243 0.000 1.066 307 V CB -0.443 31.230 31.823 -0.249 0.000 0.667 307 V HN 0.281 nan 8.190 nan 0.000 0.461 308 I N -0.377 119.925 120.570 -0.446 0.000 2.333 308 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 308 I C 2.533 178.530 176.117 -0.199 0.000 1.106 308 I CA 1.298 62.345 61.300 -0.421 0.000 1.411 308 I CB -0.457 37.293 38.000 -0.416 0.000 1.082 308 I HN 0.235 nan 8.210 nan 0.000 0.420 309 K N 1.539 121.847 120.400 -0.153 0.000 2.152 309 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 309 K C 0.599 177.157 176.600 -0.071 0.000 1.048 309 K CA 1.230 57.465 56.287 -0.086 0.000 0.933 309 K CB 0.142 32.599 32.500 -0.072 0.000 0.721 309 K HN 0.381 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.145 120.200 -0.091 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 310 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440