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 1ph7_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.978 176.000 -0.036 0.000 1.003 9 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 9 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 10 Q N 1.769 121.547 119.800 -0.036 0.000 2.271 10 Q HA 0.101 4.440 4.340 -0.001 0.000 0.273 10 Q C -0.022 175.922 176.000 -0.093 0.000 1.051 10 Q CA 0.989 56.752 55.803 -0.067 0.000 0.901 10 Q CB 1.215 29.927 28.738 -0.044 0.000 1.174 10 Q HN 0.805 nan 8.270 nan 0.000 0.385 11 Q N 1.598 121.286 119.800 -0.187 0.000 2.302 11 Q HA 0.095 4.434 4.340 -0.001 0.000 0.202 11 Q C -0.077 175.762 176.000 -0.267 0.000 0.936 11 Q CA 0.489 56.157 55.803 -0.224 0.000 0.886 11 Q CB 0.519 29.062 28.738 -0.324 0.000 0.986 11 Q HN 0.634 nan 8.270 nan 0.000 0.487 12 S N -0.146 115.340 115.700 -0.358 0.000 2.448 12 S HA 0.341 4.810 4.470 -0.001 0.000 0.279 12 S C 0.907 175.460 174.600 -0.079 0.000 1.195 12 S CA -0.095 58.001 58.200 -0.173 0.000 1.051 12 S CB 1.210 64.442 63.200 0.053 0.000 0.948 12 S HN 0.335 nan 8.310 nan 0.000 0.493 13 A N 6.082 128.838 122.820 -0.106 0.000 1.883 13 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 13 A C 1.741 179.362 177.584 0.062 0.000 1.186 13 A CA 1.372 53.378 52.037 -0.051 0.000 0.624 13 A CB -0.998 17.935 19.000 -0.111 0.000 0.822 13 A HN 0.928 nan 8.150 nan 0.000 0.444 14 F N -0.289 119.594 119.950 -0.111 0.000 2.102 14 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 14 F C 2.519 178.056 175.800 -0.439 0.000 1.105 14 F CA 1.472 59.287 58.000 -0.308 0.000 1.239 14 F CB -0.174 38.559 39.000 -0.444 0.000 0.991 14 F HN 0.186 nan 8.300 nan 0.000 0.474 15 K N 0.714 120.950 120.400 -0.273 0.000 2.032 15 K HA -0.285 4.034 4.320 -0.001 0.000 0.209 15 K C 2.144 178.624 176.600 -0.200 0.000 1.048 15 K CA 1.815 57.799 56.287 -0.504 0.000 0.927 15 K CB -0.250 31.956 32.500 -0.490 0.000 0.712 15 K HN 0.233 nan 8.250 nan 0.000 0.441 16 Q N 0.562 120.329 119.800 -0.056 0.000 2.084 16 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 16 Q C 2.097 178.171 176.000 0.123 0.000 0.978 16 Q CA 1.331 57.155 55.803 0.035 0.000 0.844 16 Q CB -0.020 28.744 28.738 0.043 0.000 0.898 16 Q HN 0.331 nan 8.270 nan 0.000 0.426 17 L N -0.644 120.689 121.223 0.183 0.000 1.988 17 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 17 L C 2.231 179.292 176.870 0.318 0.000 1.071 17 L CA 1.255 56.272 54.840 0.295 0.000 0.744 17 L CB -0.501 41.781 42.059 0.370 0.000 0.893 17 L HN 0.328 nan 8.230 nan 0.000 0.433 18 Y N -0.149 120.152 120.300 0.003 0.000 2.256 18 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 18 Y C 2.791 178.879 175.900 0.312 0.000 1.155 18 Y CA 1.418 59.553 58.100 0.058 0.000 1.203 18 Y CB -1.257 37.056 38.460 -0.246 0.000 0.980 18 Y HN 0.182 nan 8.280 nan 0.000 0.530 19 T N -0.544 114.233 114.554 0.372 0.000 2.812 19 T HA -0.132 4.217 4.350 -0.001 0.000 0.264 19 T C 1.711 176.592 174.700 0.302 0.000 1.042 19 T CA 1.401 63.738 62.100 0.394 0.000 1.140 19 T CB -0.121 68.882 68.868 0.225 0.000 0.870 19 T HN 0.399 nan 8.240 nan 0.000 0.445 20 E N 0.543 120.879 120.200 0.227 0.000 2.150 20 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 20 E C 2.129 178.836 176.600 0.178 0.000 0.985 20 E CA 0.619 57.131 56.400 0.186 0.000 0.814 20 E CB -0.188 29.609 29.700 0.160 0.000 0.752 20 E HN 0.243 nan 8.360 nan 0.000 0.466 21 L N 0.067 121.389 121.223 0.165 0.000 2.027 21 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 21 L C 2.001 178.861 176.870 -0.016 0.000 1.074 21 L CA 1.585 56.457 54.840 0.054 0.000 0.745 21 L CB -0.476 41.539 42.059 -0.073 0.000 0.898 21 L HN -0.005 nan 8.230 nan 0.000 0.433 22 F N 0.094 120.046 119.950 0.004 0.000 2.134 22 F HA -0.203 4.324 4.527 -0.001 0.000 0.299 22 F C 2.302 178.199 175.800 0.161 0.000 1.097 22 F CA 1.471 59.425 58.000 -0.078 0.000 1.264 22 F CB -0.376 38.541 39.000 -0.138 0.000 1.001 22 F HN 0.231 nan 8.300 nan 0.000 0.479 23 N N -0.138 118.778 118.700 0.360 0.000 2.453 23 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 23 N C 0.249 175.909 175.510 0.249 0.000 1.041 23 N CA 0.815 54.052 53.050 0.312 0.000 0.900 23 N CB -0.377 38.255 38.487 0.242 0.000 0.961 23 N HN 0.263 nan 8.380 nan 0.000 0.443 24 N N 1.433 120.258 118.700 0.209 0.000 2.671 24 N HA -0.003 4.736 4.740 -0.001 0.000 0.303 24 N C -0.528 175.090 175.510 0.180 0.000 1.351 24 N CA 0.032 53.180 53.050 0.164 0.000 0.991 24 N CB 0.203 38.762 38.487 0.120 0.000 1.307 24 N HN 0.324 nan 8.380 nan 0.000 0.512 25 E N -0.728 119.639 120.200 0.279 0.000 2.257 25 E HA -0.283 4.067 4.350 -0.001 0.000 0.224 25 E C 0.634 177.389 176.600 0.258 0.000 1.286 25 E CA 0.854 57.484 56.400 0.383 0.000 0.716 25 E CB -2.110 27.754 29.700 0.273 0.000 1.159 25 E HN 0.359 nan 8.360 nan 0.000 0.367 26 G N 0.401 109.217 108.800 0.026 0.000 2.283 26 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.280 26 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.280 26 G C -0.233 174.683 174.900 0.028 0.000 1.029 26 G CA 0.270 45.279 45.100 -0.152 0.000 0.840 26 G HN 0.635 nan 8.290 nan 0.000 0.505 27 D N -0.589 119.864 120.400 0.088 0.000 2.467 27 D HA 0.345 4.984 4.640 -0.001 0.000 0.220 27 D C 1.072 177.459 176.300 0.146 0.000 1.103 27 D CA -0.999 53.070 54.000 0.116 0.000 0.886 27 D CB -0.031 40.829 40.800 0.101 0.000 1.025 27 D HN -0.007 nan 8.370 nan 0.000 0.514 28 F N 3.033 122.974 119.950 -0.015 0.000 2.449 28 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 28 F C 2.093 177.889 175.800 -0.007 0.000 1.092 28 F CA 1.297 59.288 58.000 -0.016 0.000 1.446 28 F CB -0.067 38.918 39.000 -0.025 0.000 1.084 28 F HN 0.348 nan 8.300 nan 0.000 0.567 29 S N -0.763 114.906 115.700 -0.050 0.000 2.404 29 S HA -0.077 4.392 4.470 -0.001 0.000 0.223 29 S C 1.930 176.462 174.600 -0.112 0.000 1.040 29 S CA 0.491 58.605 58.200 -0.144 0.000 0.957 29 S CB -0.402 62.766 63.200 -0.052 0.000 0.826 29 S HN 0.408 nan 8.310 nan 0.000 0.491 30 K N 0.975 121.356 120.400 -0.032 0.000 2.283 30 K HA 0.178 4.497 4.320 -0.001 0.000 0.202 30 K C 0.762 177.357 176.600 -0.008 0.000 1.048 30 K CA 0.474 56.758 56.287 -0.005 0.000 0.948 30 K CB -0.384 32.138 32.500 0.037 0.000 0.742 30 K HN 0.342 nan 8.250 nan 0.000 0.458 31 V N 1.877 121.779 119.914 -0.021 0.000 2.715 31 V HA -0.025 4.094 4.120 -0.001 0.000 0.299 31 V C -0.144 175.925 176.094 -0.042 0.000 1.054 31 V CA -0.156 62.149 62.300 0.008 0.000 1.077 31 V CB 1.170 33.038 31.823 0.074 0.000 0.972 31 V HN 0.204 nan 8.190 nan 0.000 0.484 32 S N 4.571 120.278 115.700 0.011 0.000 2.593 32 S HA -0.046 4.423 4.470 -0.001 0.000 0.300 32 S C 1.380 175.963 174.600 -0.027 0.000 1.267 32 S CA 0.492 58.695 58.200 0.004 0.000 1.065 32 S CB 0.811 64.037 63.200 0.043 0.000 0.807 32 S HN 1.190 nan 8.310 nan 0.000 0.499 33 S N 2.425 118.092 115.700 -0.054 0.000 2.489 33 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 33 S C 1.335 175.927 174.600 -0.013 0.000 0.995 33 S CA 0.300 58.450 58.200 -0.083 0.000 0.934 33 S CB -0.306 62.838 63.200 -0.092 0.000 0.771 33 S HN 0.817 nan 8.310 nan 0.000 0.522 34 N N 2.190 120.905 118.700 0.024 0.000 2.520 34 N HA -0.012 4.727 4.740 -0.001 0.000 0.185 34 N C 1.308 176.882 175.510 0.108 0.000 1.068 34 N CA 0.704 53.788 53.050 0.056 0.000 0.911 34 N CB -0.416 38.101 38.487 0.051 0.000 0.961 34 N HN 0.484 nan 8.380 nan 0.000 0.446 35 L N -0.060 121.250 121.223 0.144 0.000 2.640 35 L HA 0.193 4.532 4.340 -0.001 0.000 0.230 35 L C 1.052 178.179 176.870 0.428 0.000 1.123 35 L CA 0.062 55.058 54.840 0.261 0.000 0.900 35 L CB 0.063 42.287 42.059 0.276 0.000 1.146 35 L HN -0.070 nan 8.230 nan 0.000 0.484 36 K N 2.081 122.612 120.400 0.220 0.000 2.665 36 K HA 0.048 4.367 4.320 -0.001 0.000 0.214 36 K C 0.252 176.933 176.600 0.137 0.000 1.032 36 K CA 0.001 56.309 56.287 0.036 0.000 1.198 36 K CB -0.105 32.260 32.500 -0.225 0.000 0.941 36 K HN 0.377 nan 8.250 nan 0.000 0.491 37 K N 0.416 121.032 120.400 0.360 0.000 2.090 37 K HA 0.338 4.657 4.320 -0.001 0.000 0.249 37 K C -2.787 174.132 176.600 0.532 0.000 0.995 37 K CA -2.198 54.282 56.287 0.322 0.000 0.914 37 K CB 0.163 32.802 32.500 0.231 0.000 1.057 37 K HN -0.304 nan 8.250 nan 0.000 0.462 38 P HA -0.063 nan 4.420 nan 0.000 0.266 38 P C -1.065 176.441 177.300 0.343 0.000 1.186 38 P CA 0.300 63.661 63.100 0.436 0.000 0.767 38 P CB 0.310 32.178 31.700 0.279 0.000 0.820 39 L N 2.468 123.844 121.223 0.255 0.000 2.342 39 L HA 0.402 4.741 4.340 -0.001 0.000 0.276 39 L C 0.494 177.441 176.870 0.128 0.000 0.997 39 L CA -0.589 54.316 54.840 0.108 0.000 0.838 39 L CB 1.326 43.327 42.059 -0.097 0.000 1.224 39 L HN 0.238 nan 8.230 nan 0.000 0.416 40 K N 4.095 124.563 120.400 0.113 0.000 2.262 40 K HA 0.603 4.922 4.320 -0.001 0.000 0.282 40 K C -1.086 175.569 176.600 0.093 0.000 1.066 40 K CA -0.351 56.004 56.287 0.114 0.000 0.901 40 K CB 0.830 33.388 32.500 0.097 0.000 1.089 40 K HN 0.807 nan 8.250 nan 0.000 0.476 41 C N 2.368 121.745 119.300 0.129 0.000 2.783 41 C HA 0.371 4.830 4.460 -0.001 0.000 0.312 41 C C -0.468 174.613 174.990 0.152 0.000 1.182 41 C CA -1.646 57.452 59.018 0.133 0.000 1.432 41 C CB -0.369 27.501 27.740 0.217 0.000 1.933 41 C HN 0.875 nan 8.230 nan 0.000 0.473 42 Y N 1.407 121.711 120.300 0.008 0.000 2.426 42 Y HA 0.476 5.025 4.550 -0.001 0.000 0.344 42 Y C 0.011 175.893 175.900 -0.032 0.000 1.256 42 Y CA 0.197 58.287 58.100 -0.016 0.000 1.451 42 Y CB 0.678 39.102 38.460 -0.059 0.000 1.342 42 Y HN 0.644 nan 8.280 nan 0.000 0.600 43 V N 7.893 127.304 119.914 -0.839 0.000 2.293 43 V HA 0.150 4.270 4.120 -0.001 0.000 0.275 43 V C 0.776 176.426 176.094 -0.739 0.000 1.021 43 V CA -0.658 61.242 62.300 -0.665 0.000 0.815 43 V CB 0.877 32.370 31.823 -0.550 0.000 1.025 43 V HN 0.933 nan 8.190 nan 0.000 0.448 44 K N 3.729 123.949 120.400 -0.300 0.000 2.001 44 K HA -0.014 4.306 4.320 -0.001 0.000 0.208 44 K C 0.485 176.966 176.600 -0.198 0.000 1.048 44 K CA 1.396 57.625 56.287 -0.096 0.000 0.932 44 K CB 0.379 32.815 32.500 -0.107 0.000 0.715 44 K HN 0.786 nan 8.250 nan 0.000 0.437 45 E N -1.903 118.120 120.200 -0.295 0.000 2.433 45 E HA 0.149 4.498 4.350 -0.001 0.000 0.273 45 E C -0.489 175.917 176.600 -0.323 0.000 0.950 45 E CA -0.303 55.960 56.400 -0.229 0.000 0.796 45 E CB 2.067 31.663 29.700 -0.172 0.000 1.330 45 E HN 0.181 nan 8.360 nan 0.000 0.455 46 S N -0.539 115.098 115.700 -0.104 0.000 2.661 46 S HA 0.197 4.666 4.470 -0.001 0.000 0.275 46 S C -0.556 174.234 174.600 0.317 0.000 1.075 46 S CA -0.289 57.964 58.200 0.088 0.000 1.251 46 S CB 0.481 63.790 63.200 0.182 0.000 1.167 46 S HN 0.548 nan 8.310 nan 0.000 0.648 47 Y N 1.135 121.451 120.300 0.027 0.000 2.522 47 Y HA 0.494 5.044 4.550 -0.001 0.000 0.326 47 Y C -2.897 172.959 175.900 -0.073 0.000 1.198 47 Y CA -1.210 56.871 58.100 -0.032 0.000 1.112 47 Y CB 0.972 39.418 38.460 -0.024 0.000 1.342 47 Y HN -0.063 nan 8.280 nan 0.000 0.460 48 P HA 0.087 nan 4.420 nan 0.000 0.242 48 P C -1.008 175.832 177.300 -0.766 0.000 1.197 48 P CA 1.182 63.507 63.100 -1.291 0.000 0.765 48 P CB 0.097 31.145 31.700 -1.086 0.000 0.936 49 H N -0.798 118.178 119.070 -0.157 0.000 2.744 49 H HA 0.213 4.768 4.556 -0.001 0.000 0.339 49 H C -1.126 174.198 175.328 -0.007 0.000 1.004 49 H CA -0.974 55.049 56.048 -0.041 0.000 1.257 49 H CB 0.996 30.778 29.762 0.033 0.000 1.552 49 H HN -0.060 nan 8.280 nan 0.000 0.522 50 F N 4.949 124.885 119.950 -0.024 0.000 2.413 50 F HA 0.341 4.867 4.527 -0.001 0.000 0.359 50 F C -0.845 174.881 175.800 -0.124 0.000 1.122 50 F CA -0.373 57.585 58.000 -0.070 0.000 1.160 50 F CB 0.160 39.096 39.000 -0.106 0.000 1.146 50 F HN 0.311 nan 8.300 nan 0.000 0.514 51 L N 7.434 128.406 121.223 -0.418 0.000 2.408 51 L HA 0.685 5.024 4.340 -0.001 0.000 0.268 51 L C -0.902 175.780 176.870 -0.312 0.000 0.986 51 L CA -1.279 53.405 54.840 -0.260 0.000 0.820 51 L CB 1.933 43.841 42.059 -0.251 0.000 1.303 51 L HN 0.404 nan 8.230 nan 0.000 0.411 52 V N -1.167 118.690 119.914 -0.093 0.000 2.815 52 V HA 0.894 5.013 4.120 -0.001 0.000 0.314 52 V C -0.233 176.048 176.094 0.311 0.000 1.064 52 V CA -0.487 61.832 62.300 0.032 0.000 0.952 52 V CB 1.820 33.696 31.823 0.088 0.000 1.020 52 V HN 0.838 nan 8.190 nan 0.000 0.439 53 T N 0.090 114.840 114.554 0.327 0.000 2.876 53 T HA 0.457 4.806 4.350 -0.001 0.000 0.289 53 T C -0.079 174.638 174.700 0.029 0.000 1.014 53 T CA 0.039 62.329 62.100 0.317 0.000 0.986 53 T CB 1.717 70.679 68.868 0.157 0.000 1.021 53 T HN 1.042 nan 8.240 nan 0.000 0.458 54 D N 1.710 121.831 120.400 -0.466 0.000 2.370 54 D HA 0.263 4.902 4.640 -0.001 0.000 0.230 54 D C 1.486 177.581 176.300 -0.341 0.000 1.143 54 D CA 0.342 53.900 54.000 -0.736 0.000 0.834 54 D CB -0.489 39.337 40.800 -1.624 0.000 0.944 54 D HN 1.180 nan 8.370 nan 0.000 0.504 55 G N -0.555 108.065 108.800 -0.300 0.000 2.213 55 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.236 55 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.236 55 G C 0.443 174.870 174.900 -0.789 0.000 0.991 55 G CA 0.395 45.197 45.100 -0.496 0.000 0.629 55 G HN 0.429 nan 8.290 nan 0.000 0.517 56 Y N -1.307 118.799 120.300 -0.323 0.000 2.912 56 Y HA 0.586 5.135 4.550 -0.001 0.000 0.250 56 Y C 0.913 176.412 175.900 -0.668 0.000 1.073 56 Y CA -0.338 57.437 58.100 -0.541 0.000 1.275 56 Y CB 0.443 38.496 38.460 -0.678 0.000 1.470 56 Y HN 0.136 nan 8.280 nan 0.000 0.447 57 F N 0.462 120.438 119.950 0.043 0.000 2.579 57 F HA 0.471 4.998 4.527 -0.001 0.000 0.324 57 F C -0.722 175.165 175.800 0.145 0.000 1.058 57 F CA -1.799 56.193 58.000 -0.014 0.000 0.944 57 F CB 1.367 40.294 39.000 -0.121 0.000 1.245 57 F HN -0.180 nan 8.300 nan 0.000 0.477 58 F N 1.127 121.245 119.950 0.281 0.000 2.443 58 F HA 0.851 5.377 4.527 -0.001 0.000 0.335 58 F C -0.949 174.908 175.800 0.096 0.000 1.104 58 F CA -1.752 56.364 58.000 0.193 0.000 1.013 58 F CB 0.806 39.860 39.000 0.090 0.000 1.136 58 F HN 0.358 nan 8.300 nan 0.000 0.470 59 V N 0.346 120.391 119.914 0.219 0.000 2.962 59 V HA 0.942 5.061 4.120 -0.001 0.000 0.313 59 V C -0.560 175.514 176.094 -0.034 0.000 1.099 59 V CA -1.151 61.130 62.300 -0.031 0.000 0.971 59 V CB 1.110 32.635 31.823 -0.497 0.000 1.028 59 V HN 1.365 nan 8.190 nan 0.000 0.430 60 A N 4.602 127.391 122.820 -0.053 0.000 2.294 60 A HA 0.788 5.107 4.320 -0.001 0.000 0.316 60 A C -2.182 175.222 177.584 -0.300 0.000 1.359 60 A CA -1.593 50.332 52.037 -0.187 0.000 0.956 60 A CB -0.012 18.815 19.000 -0.289 0.000 1.155 60 A HN 0.793 nan 8.150 nan 0.000 0.544 61 P HA 0.182 nan 4.420 nan 0.000 0.281 61 P C -1.327 175.499 177.300 -0.790 0.000 1.252 61 P CA 0.100 62.921 63.100 -0.465 0.000 0.778 61 P CB 0.509 31.897 31.700 -0.519 0.000 0.895 62 Y N 2.469 122.466 120.300 -0.504 0.000 2.404 62 Y HA 0.308 4.857 4.550 -0.001 0.000 0.344 62 Y C 0.688 176.354 175.900 -0.390 0.000 0.970 62 Y CA -0.237 57.608 58.100 -0.424 0.000 1.180 62 Y CB 0.170 38.486 38.460 -0.240 0.000 1.138 62 Y HN 0.238 nan 8.280 nan 0.000 0.510 63 F N 2.270 122.118 119.950 -0.170 0.000 2.456 63 F HA 0.224 4.750 4.527 -0.001 0.000 0.358 63 F C 1.115 176.879 175.800 -0.061 0.000 1.095 63 F CA -0.814 57.075 58.000 -0.185 0.000 1.216 63 F CB 0.955 39.773 39.000 -0.303 0.000 1.125 63 F HN 0.392 nan 8.300 nan 0.000 0.549 64 T N -0.456 114.216 114.554 0.197 0.000 2.849 64 T HA 0.179 4.529 4.350 -0.001 0.000 0.284 64 T C 1.004 175.776 174.700 0.120 0.000 1.004 64 T CA -0.907 61.280 62.100 0.144 0.000 1.021 64 T CB 1.561 70.534 68.868 0.176 0.000 1.013 64 T HN 0.610 nan 8.240 nan 0.000 0.527 65 K N 0.364 120.818 120.400 0.090 0.000 2.209 65 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 65 K C 2.103 178.735 176.600 0.054 0.000 1.048 65 K CA 1.365 57.688 56.287 0.060 0.000 0.940 65 K CB -0.162 32.369 32.500 0.052 0.000 0.729 65 K HN 0.647 nan 8.250 nan 0.000 0.451 66 E N 0.234 120.484 120.200 0.083 0.000 2.028 66 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 66 E C 2.088 178.744 176.600 0.094 0.000 0.988 66 E CA 1.287 57.739 56.400 0.086 0.000 0.799 66 E CB -0.862 28.903 29.700 0.110 0.000 0.755 66 E HN 0.338 nan 8.360 nan 0.000 0.447 67 A N 2.277 125.182 122.820 0.142 0.000 1.849 67 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 67 A C 2.642 180.273 177.584 0.079 0.000 1.202 67 A CA 3.050 55.196 52.037 0.181 0.000 0.629 67 A CB -1.319 17.832 19.000 0.252 0.000 0.834 67 A HN 0.226 nan 8.150 nan 0.000 0.447 68 V N -1.399 118.486 119.914 -0.047 0.000 2.546 68 V HA -0.282 3.838 4.120 -0.001 0.000 0.254 68 V C 1.842 177.707 176.094 -0.382 0.000 1.076 68 V CA 2.554 64.694 62.300 -0.267 0.000 1.087 68 V CB -1.130 30.536 31.823 -0.262 0.000 0.674 68 V HN 0.500 nan 8.190 nan 0.000 0.470 69 N N 0.605 119.213 118.700 -0.152 0.000 2.132 69 N HA -0.099 4.641 4.740 -0.001 0.000 0.187 69 N C 1.943 177.458 175.510 0.009 0.000 1.038 69 N CA 1.740 54.744 53.050 -0.078 0.000 0.846 69 N CB -0.531 37.956 38.487 0.000 0.000 1.012 69 N HN 0.715 nan 8.380 nan 0.000 0.429 70 E N 0.074 120.296 120.200 0.038 0.000 2.097 70 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 70 E C 1.786 178.428 176.600 0.069 0.000 1.000 70 E CA 0.901 57.334 56.400 0.056 0.000 0.804 70 E CB -0.171 29.577 29.700 0.081 0.000 0.740 70 E HN 0.247 nan 8.360 nan 0.000 0.454 71 F N 1.077 120.957 119.950 -0.118 0.000 2.069 71 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 71 F C 2.190 178.064 175.800 0.124 0.000 1.113 71 F CA 2.358 60.265 58.000 -0.155 0.000 1.214 71 F CB -0.451 38.212 39.000 -0.563 0.000 0.978 71 F HN 0.153 nan 8.300 nan 0.000 0.474 72 H N -0.784 118.394 119.070 0.180 0.000 2.387 72 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 72 H C 2.311 177.630 175.328 -0.015 0.000 1.099 72 H CA 0.483 56.590 56.048 0.098 0.000 1.315 72 H CB -0.304 29.515 29.762 0.095 0.000 1.380 72 H HN 0.421 nan 8.280 nan 0.000 0.513 73 A N 1.963 124.839 122.820 0.093 0.000 1.834 73 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 73 A C 2.052 179.538 177.584 -0.164 0.000 1.203 73 A CA 1.892 53.914 52.037 -0.025 0.000 0.621 73 A CB -0.374 18.609 19.000 -0.028 0.000 0.841 73 A HN 0.367 nan 8.150 nan 0.000 0.446 74 K N -1.463 118.759 120.400 -0.297 0.000 2.515 74 K HA 0.012 4.331 4.320 -0.001 0.000 0.196 74 K C -0.826 175.067 176.600 -1.178 0.000 1.038 74 K CA 0.609 56.467 56.287 -0.716 0.000 0.967 74 K CB -0.130 31.847 32.500 -0.872 0.000 0.780 74 K HN 0.506 nan 8.250 nan 0.000 0.483 75 F N -0.446 119.336 119.950 -0.281 0.000 2.971 75 F HA 0.261 4.788 4.527 -0.001 0.000 0.373 75 F C -2.320 173.370 175.800 -0.183 0.000 1.288 75 F CA -2.125 55.690 58.000 -0.307 0.000 1.204 75 F CB 1.694 40.323 39.000 -0.617 0.000 1.852 75 F HN -0.205 nan 8.300 nan 0.000 0.624 76 P HA -0.079 nan 4.420 nan 0.000 0.216 76 P C 1.414 178.689 177.300 -0.041 0.000 1.153 76 P CA 1.211 64.286 63.100 -0.043 0.000 0.844 76 P CB 0.359 32.023 31.700 -0.060 0.000 0.787 77 N N -0.572 118.120 118.700 -0.013 0.000 2.453 77 N HA -0.032 4.707 4.740 -0.001 0.000 0.183 77 N C 0.008 175.535 175.510 0.028 0.000 1.041 77 N CA 0.584 53.633 53.050 -0.003 0.000 0.900 77 N CB -0.204 38.285 38.487 0.004 0.000 0.961 77 N HN 0.027 nan 8.380 nan 0.000 0.443 78 V N 2.270 122.228 119.914 0.074 0.000 2.455 78 V HA 0.089 4.208 4.120 -0.001 0.000 0.273 78 V C 0.333 176.550 176.094 0.204 0.000 1.045 78 V CA -0.397 61.986 62.300 0.138 0.000 0.976 78 V CB 0.545 32.448 31.823 0.132 0.000 0.993 78 V HN 0.099 nan 8.190 nan 0.000 0.475 79 N N 4.504 123.293 118.700 0.149 0.000 2.426 79 N HA 0.374 5.113 4.740 -0.001 0.000 0.257 79 N C 1.032 176.645 175.510 0.170 0.000 1.002 79 N CA -0.565 52.560 53.050 0.126 0.000 0.942 79 N CB 1.631 40.148 38.487 0.049 0.000 1.112 79 N HN 0.583 nan 8.380 nan 0.000 0.499 80 I N 1.754 122.415 120.570 0.152 0.000 2.226 80 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 80 I C 1.527 177.750 176.117 0.177 0.000 1.100 80 I CA 1.109 62.432 61.300 0.039 0.000 1.374 80 I CB -0.059 37.820 38.000 -0.201 0.000 1.057 80 I HN 0.383 nan 8.210 nan 0.000 0.413 81 V N 0.760 120.775 119.914 0.168 0.000 3.590 81 V HA -0.109 4.010 4.120 -0.001 0.000 0.272 81 V C 0.406 176.616 176.094 0.193 0.000 1.233 81 V CA 1.205 63.640 62.300 0.224 0.000 1.182 81 V CB -1.088 30.845 31.823 0.184 0.000 0.901 81 V HN 0.404 nan 8.190 nan 0.000 0.485 82 D N -0.880 119.621 120.400 0.168 0.000 2.562 82 D HA 0.230 4.870 4.640 -0.001 0.000 0.246 82 D C 1.449 177.814 176.300 0.110 0.000 1.347 82 D CA -0.094 53.979 54.000 0.121 0.000 0.800 82 D CB 0.832 41.684 40.800 0.087 0.000 1.111 82 D HN 0.332 nan 8.370 nan 0.000 0.508 83 L N 0.761 122.078 121.223 0.156 0.000 2.622 83 L HA 0.021 4.360 4.340 -0.001 0.000 0.233 83 L C 0.643 177.500 176.870 -0.021 0.000 1.156 83 L CA 0.650 55.560 54.840 0.117 0.000 0.866 83 L CB -0.582 41.627 42.059 0.250 0.000 0.980 83 L HN -0.161 nan 8.230 nan 0.000 0.448 84 T N 0.395 114.922 114.554 -0.045 0.000 2.903 84 T HA -0.141 4.208 4.350 -0.001 0.000 0.299 84 T C 0.960 175.569 174.700 -0.152 0.000 1.041 84 T CA 1.051 63.068 62.100 -0.138 0.000 1.138 84 T CB 0.467 69.300 68.868 -0.059 0.000 1.040 84 T HN 0.450 nan 8.240 nan 0.000 0.524 85 D N 0.025 120.246 120.400 -0.298 0.000 2.495 85 D HA -0.162 4.477 4.640 -0.001 0.000 0.175 85 D C -0.188 175.974 176.300 -0.229 0.000 1.040 85 D CA 1.543 55.425 54.000 -0.197 0.000 1.049 85 D CB -0.358 40.456 40.800 0.024 0.000 1.105 85 D HN 0.401 nan 8.370 nan 0.000 0.457 86 K N 0.471 120.729 120.400 -0.236 0.000 2.110 86 K HA 0.613 4.932 4.320 -0.001 0.000 0.263 86 K C -0.132 176.366 176.600 -0.171 0.000 0.975 86 K CA -0.708 55.511 56.287 -0.114 0.000 0.895 86 K CB 1.926 34.413 32.500 -0.021 0.000 1.060 86 K HN 0.073 nan 8.250 nan 0.000 0.448 87 V N 3.515 123.405 119.914 -0.039 0.000 2.743 87 V HA 0.541 4.660 4.120 -0.001 0.000 0.301 87 V C -0.206 175.939 176.094 0.084 0.000 1.057 87 V CA -0.675 61.634 62.300 0.015 0.000 1.006 87 V CB 0.883 32.764 31.823 0.097 0.000 1.024 87 V HN 0.713 nan 8.190 nan 0.000 0.473 88 I N 3.758 124.414 120.570 0.143 0.000 3.002 88 I HA 0.835 5.004 4.170 -0.001 0.000 0.310 88 I C -1.180 175.076 176.117 0.231 0.000 1.087 88 I CA -0.873 60.568 61.300 0.234 0.000 1.017 88 I CB 2.366 40.613 38.000 0.411 0.000 1.226 88 I HN 0.321 nan 8.210 nan 0.000 0.443 89 V N 4.406 124.475 119.914 0.258 0.000 2.540 89 V HA 0.501 4.620 4.120 -0.001 0.000 0.302 89 V C -0.238 176.048 176.094 0.320 0.000 1.035 89 V CA -0.400 62.045 62.300 0.242 0.000 0.873 89 V CB 1.706 33.642 31.823 0.188 0.000 0.992 89 V HN 0.541 nan 8.190 nan 0.000 0.428 90 I N 4.231 124.987 120.570 0.309 0.000 2.355 90 I HA 0.432 4.601 4.170 -0.001 0.000 0.288 90 I C 0.604 176.989 176.117 0.446 0.000 0.999 90 I CA -0.335 61.194 61.300 0.382 0.000 1.163 90 I CB 1.490 39.669 38.000 0.299 0.000 1.316 90 I HN 0.572 nan 8.210 nan 0.000 0.454 91 N N 3.992 122.938 118.700 0.410 0.000 2.388 91 N HA 0.056 4.795 4.740 -0.001 0.000 0.176 91 N C 0.062 175.773 175.510 0.335 0.000 1.062 91 N CA 0.526 53.787 53.050 0.353 0.000 0.895 91 N CB 0.484 39.120 38.487 0.248 0.000 1.018 91 N HN 0.592 nan 8.380 nan 0.000 0.456 92 N N 0.855 119.786 118.700 0.385 0.000 2.617 92 N HA 0.111 4.850 4.740 -0.001 0.000 0.263 92 N C -1.402 174.367 175.510 0.432 0.000 1.074 92 N CA -0.471 52.772 53.050 0.322 0.000 0.841 92 N CB 1.129 39.800 38.487 0.306 0.000 1.221 92 N HN 0.099 nan 8.380 nan 0.000 0.529 93 W N 1.598 123.045 121.300 0.245 0.000 3.031 93 W HA 0.652 5.311 4.660 -0.001 0.000 0.337 93 W C -1.385 175.178 176.519 0.075 0.000 1.187 93 W CA -1.105 56.279 57.345 0.064 0.000 1.166 93 W CB 0.776 30.264 29.460 0.046 0.000 1.437 93 W HN 0.281 nan 8.180 nan 0.000 0.551 94 S N 1.126 116.851 115.700 0.043 0.000 2.566 94 S HA 0.666 5.135 4.470 -0.001 0.000 0.273 94 S C -1.305 172.918 174.600 -0.628 0.000 1.157 94 S CA -0.922 56.978 58.200 -0.500 0.000 0.938 94 S CB 1.489 64.565 63.200 -0.206 0.000 1.087 94 S HN 0.497 nan 8.310 nan 0.000 0.474 95 L N 2.879 123.379 121.223 -1.204 0.000 2.289 95 L HA 0.673 5.013 4.340 -0.001 0.000 0.285 95 L C 0.202 176.713 176.870 -0.599 0.000 1.049 95 L CA -0.449 53.991 54.840 -0.666 0.000 0.804 95 L CB 1.005 42.808 42.059 -0.427 0.000 1.195 95 L HN 0.907 nan 8.230 nan 0.000 0.428 96 E N 2.851 122.800 120.200 -0.417 0.000 2.314 96 E HA 0.571 4.921 4.350 -0.001 0.000 0.272 96 E C -1.462 174.939 176.600 -0.331 0.000 0.884 96 E CA -1.054 55.165 56.400 -0.301 0.000 0.753 96 E CB 2.251 31.823 29.700 -0.213 0.000 1.213 96 E HN 0.197 nan 8.360 nan 0.000 0.432 97 L N 2.113 123.146 121.223 -0.317 0.000 2.395 97 L HA 0.437 4.776 4.340 -0.001 0.000 0.269 97 L C -0.110 176.637 176.870 -0.204 0.000 1.133 97 L CA 0.162 54.746 54.840 -0.427 0.000 0.812 97 L CB 0.558 42.191 42.059 -0.709 0.000 1.125 97 L HN 0.547 nan 8.230 nan 0.000 0.452 98 R N 2.994 123.361 120.500 -0.221 0.000 2.566 98 R HA 0.398 4.738 4.340 -0.001 0.000 0.271 98 R C -1.146 175.105 176.300 -0.082 0.000 1.071 98 R CA -0.874 55.164 56.100 -0.105 0.000 0.915 98 R CB 1.872 32.061 30.300 -0.186 0.000 1.228 98 R HN 0.563 nan 8.270 nan 0.000 0.449 99 R N 1.292 121.789 120.500 -0.004 0.000 2.254 99 R HA 0.454 4.793 4.340 -0.001 0.000 0.318 99 R C 0.547 176.828 176.300 -0.032 0.000 1.031 99 R CA -0.541 55.553 56.100 -0.011 0.000 0.905 99 R CB 1.128 31.446 30.300 0.031 0.000 1.050 99 R HN 0.481 nan 8.270 nan 0.000 0.456 100 V N -0.677 119.214 119.914 -0.038 0.000 3.105 100 V HA 0.531 4.651 4.120 -0.001 0.000 0.311 100 V C -0.910 175.177 176.094 -0.012 0.000 1.282 100 V CA -1.152 61.126 62.300 -0.037 0.000 1.065 100 V CB 2.234 34.014 31.823 -0.071 0.000 1.136 100 V HN 0.639 nan 8.190 nan 0.000 0.469 101 N N 0.300 118.995 118.700 -0.008 0.000 2.621 101 N HA 0.352 5.092 4.740 -0.001 0.000 0.237 101 N C 0.600 176.117 175.510 0.011 0.000 0.997 101 N CA 0.234 53.291 53.050 0.010 0.000 0.918 101 N CB 0.988 39.486 38.487 0.018 0.000 1.122 101 N HN 0.693 nan 8.380 nan 0.000 0.510 102 S N 1.696 117.403 115.700 0.013 0.000 2.500 102 S HA -0.097 4.372 4.470 -0.001 0.000 0.239 102 S C 1.669 176.305 174.600 0.060 0.000 0.989 102 S CA 0.945 59.163 58.200 0.030 0.000 0.951 102 S CB -0.045 63.183 63.200 0.046 0.000 0.759 102 S HN 0.720 nan 8.310 nan 0.000 0.523 103 A N 0.996 123.847 122.820 0.051 0.000 2.168 103 A HA -0.011 4.308 4.320 -0.001 0.000 0.215 103 A C 1.842 179.466 177.584 0.066 0.000 1.152 103 A CA 0.810 52.882 52.037 0.059 0.000 0.716 103 A CB -0.064 18.964 19.000 0.046 0.000 0.794 103 A HN 0.571 nan 8.150 nan 0.000 0.465 104 E N -1.266 118.972 120.200 0.064 0.000 2.444 104 E HA 0.150 4.499 4.350 -0.001 0.000 0.203 104 E C -0.505 176.155 176.600 0.100 0.000 0.847 104 E CA -0.062 56.384 56.400 0.076 0.000 1.142 104 E CB 0.377 30.111 29.700 0.057 0.000 1.125 104 E HN 0.184 nan 8.360 nan 0.000 0.521 105 V N 4.367 124.312 119.914 0.052 0.000 2.356 105 V HA -0.000 4.119 4.120 -0.001 0.000 0.258 105 V C 0.460 176.543 176.094 -0.019 0.000 1.065 105 V CA 0.091 62.386 62.300 -0.007 0.000 0.935 105 V CB -0.304 31.475 31.823 -0.073 0.000 1.061 105 V HN 0.305 nan 8.190 nan 0.000 0.484 106 F N 2.768 122.692 119.950 -0.044 0.000 2.771 106 F HA 0.050 4.577 4.527 -0.001 0.000 0.299 106 F C 1.379 177.147 175.800 -0.053 0.000 1.177 106 F CA 0.322 58.304 58.000 -0.029 0.000 1.450 106 F CB -0.660 38.325 39.000 -0.026 0.000 1.114 106 F HN 0.424 nan 8.300 nan 0.000 0.587 107 T N -0.586 113.582 114.554 -0.642 0.000 3.240 107 T HA 0.488 4.837 4.350 -0.001 0.000 0.248 107 T C 0.101 174.115 174.700 -1.143 0.000 0.929 107 T CA 0.141 61.831 62.100 -0.683 0.000 0.939 107 T CB -0.873 67.633 68.868 -0.603 0.000 1.114 107 T HN 0.414 nan 8.240 nan 0.000 0.558 108 S N -0.072 115.106 115.700 -0.869 0.000 2.752 108 S HA 0.764 5.233 4.470 -0.001 0.000 0.284 108 S C -1.993 172.629 174.600 0.037 0.000 1.189 108 S CA -1.008 56.687 58.200 -0.840 0.000 0.835 108 S CB 1.945 64.924 63.200 -0.368 0.000 1.192 108 S HN 0.319 nan 8.310 nan 0.000 0.506 109 Y N 0.098 120.457 120.300 0.097 0.000 2.480 109 Y HA 0.569 5.119 4.550 -0.001 0.000 0.329 109 Y C -0.037 175.903 175.900 0.066 0.000 1.127 109 Y CA 0.029 58.209 58.100 0.133 0.000 1.037 109 Y CB 1.483 40.057 38.460 0.190 0.000 1.320 109 Y HN 2.036 nan 8.280 nan 0.000 0.446 110 A N 4.086 126.585 122.820 -0.535 0.000 2.745 110 A HA -0.292 4.027 4.320 -0.001 0.000 0.296 110 A C 0.635 178.157 177.584 -0.102 0.000 1.500 110 A CA 1.380 53.171 52.037 -0.410 0.000 0.766 110 A CB -2.291 16.386 19.000 -0.539 0.000 1.030 110 A HN 1.354 nan 8.150 nan 0.000 0.489 111 N N -2.759 115.914 118.700 -0.044 0.000 2.714 111 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 111 N C -0.411 175.094 175.510 -0.007 0.000 1.117 111 N CA 1.895 54.946 53.050 0.002 0.000 0.719 111 N CB -1.312 37.203 38.487 0.048 0.000 1.081 111 N HN 0.909 nan 8.380 nan 0.000 0.557 112 L N -0.009 121.212 121.223 -0.004 0.000 2.410 112 L HA 0.450 4.790 4.340 -0.001 0.000 0.270 112 L C 0.064 176.989 176.870 0.091 0.000 0.983 112 L CA -0.533 54.308 54.840 0.002 0.000 0.822 112 L CB 2.473 44.542 42.059 0.016 0.000 1.285 112 L HN 0.067 nan 8.230 nan 0.000 0.409 113 E N 2.735 122.937 120.200 0.003 0.000 2.224 113 E HA 0.657 5.006 4.350 -0.001 0.000 0.265 113 E C -1.269 175.334 176.600 0.006 0.000 0.878 113 E CA -0.723 55.673 56.400 -0.007 0.000 0.759 113 E CB 2.133 31.710 29.700 -0.205 0.000 1.164 113 E HN 0.658 nan 8.360 nan 0.000 0.414 114 A N 5.463 128.469 122.820 0.310 0.000 2.260 114 A HA 0.434 4.753 4.320 -0.001 0.000 0.312 114 A C -0.273 177.238 177.584 -0.121 0.000 1.321 114 A CA -0.535 51.462 52.037 -0.066 0.000 0.928 114 A CB 0.318 19.302 19.000 -0.027 0.000 1.158 114 A HN 0.654 nan 8.150 nan 0.000 0.542 115 R N 1.285 121.612 120.500 -0.289 0.000 2.486 115 R HA 0.436 4.775 4.340 -0.001 0.000 0.286 115 R C -0.968 175.176 176.300 -0.260 0.000 0.999 115 R CA -0.796 55.154 56.100 -0.250 0.000 0.993 115 R CB 1.529 31.539 30.300 -0.483 0.000 1.084 115 R HN 0.597 nan 8.270 nan 0.000 0.487 116 L N 4.721 125.895 121.223 -0.082 0.000 2.287 116 L HA 0.316 4.656 4.340 -0.001 0.000 0.280 116 L C -0.837 175.979 176.870 -0.089 0.000 1.055 116 L CA -0.252 54.525 54.840 -0.104 0.000 0.863 116 L CB 0.627 42.640 42.059 -0.076 0.000 1.245 116 L HN 0.443 nan 8.230 nan 0.000 0.432 117 I N 6.159 126.640 120.570 -0.148 0.000 2.379 117 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 117 I C 0.016 175.976 176.117 -0.262 0.000 1.063 117 I CA -0.221 60.965 61.300 -0.189 0.000 1.351 117 I CB 0.939 38.800 38.000 -0.232 0.000 1.410 117 I HN 0.221 nan 8.210 nan 0.000 0.505 118 V N 7.284 127.098 119.914 -0.166 0.000 2.383 118 V HA 0.215 4.334 4.120 -0.001 0.000 0.275 118 V C 1.185 177.273 176.094 -0.009 0.000 1.036 118 V CA -0.500 61.781 62.300 -0.032 0.000 0.889 118 V CB 1.048 32.942 31.823 0.119 0.000 0.985 118 V HN 0.631 nan 8.190 nan 0.000 0.459 119 H N 1.965 121.182 119.070 0.245 0.000 2.520 119 H HA 0.251 4.806 4.556 -0.001 0.000 0.279 119 H C 0.902 176.376 175.328 0.243 0.000 0.990 119 H CA 0.789 56.957 56.048 0.201 0.000 1.288 119 H CB 1.065 30.917 29.762 0.150 0.000 1.446 119 H HN 0.592 nan 8.280 nan 0.000 0.538 120 S N -0.221 115.731 115.700 0.420 0.000 2.548 120 S HA 0.455 4.924 4.470 -0.001 0.000 0.278 120 S C -1.701 173.219 174.600 0.533 0.000 1.150 120 S CA -0.849 57.605 58.200 0.423 0.000 0.907 120 S CB 0.411 63.787 63.200 0.294 0.000 1.108 120 S HN 0.239 nan 8.310 nan 0.000 0.459 121 F N 1.825 121.899 119.950 0.206 0.000 2.601 121 F HA 0.778 5.305 4.527 -0.001 0.000 0.309 121 F C -0.948 175.018 175.800 0.276 0.000 1.089 121 F CA -1.019 57.115 58.000 0.223 0.000 0.940 121 F CB 1.464 40.572 39.000 0.180 0.000 1.273 121 F HN 0.587 nan 8.300 nan 0.000 0.450 122 K N 3.805 124.296 120.400 0.151 0.000 2.221 122 K HA 0.537 4.856 4.320 -0.001 0.000 0.258 122 K C -2.917 173.621 176.600 -0.104 0.000 0.944 122 K CA -2.284 53.934 56.287 -0.115 0.000 0.823 122 K CB 2.153 34.673 32.500 0.033 0.000 1.113 122 K HN 0.452 nan 8.250 nan 0.000 0.431 123 P HA 0.171 nan 4.420 nan 0.000 0.283 123 P C -1.277 175.937 177.300 -0.143 0.000 1.412 123 P CA -0.556 62.434 63.100 -0.183 0.000 0.912 123 P CB 0.468 32.011 31.700 -0.262 0.000 1.132 124 N N 3.523 122.219 118.700 -0.006 0.000 2.819 124 N HA 0.119 4.859 4.740 -0.001 0.000 0.284 124 N C 0.288 175.814 175.510 0.026 0.000 1.196 124 N CA 0.065 53.130 53.050 0.024 0.000 1.114 124 N CB -0.723 37.800 38.487 0.059 0.000 1.437 124 N HN 0.407 nan 8.380 nan 0.000 0.518 125 L N 1.125 122.354 121.223 0.010 0.000 2.543 125 L HA -0.160 4.179 4.340 -0.001 0.000 0.285 125 L C 1.650 178.541 176.870 0.035 0.000 1.236 125 L CA 0.556 55.410 54.840 0.023 0.000 0.871 125 L CB 0.241 42.315 42.059 0.026 0.000 1.121 125 L HN 0.632 nan 8.230 nan 0.000 0.501 126 Q N 0.437 120.259 119.800 0.037 0.000 2.196 126 Q HA -0.319 4.020 4.340 -0.001 0.000 0.191 126 Q C 0.460 176.486 176.000 0.044 0.000 0.656 126 Q CA 1.677 57.504 55.803 0.039 0.000 1.453 126 Q CB -0.460 28.298 28.738 0.034 0.000 1.707 126 Q HN 0.734 nan 8.270 nan 0.000 0.731 127 E N 0.814 121.043 120.200 0.048 0.000 2.465 127 E HA -0.000 4.349 4.350 -0.001 0.000 0.260 127 E C -0.515 176.122 176.600 0.062 0.000 0.980 127 E CA -0.006 56.425 56.400 0.051 0.000 0.927 127 E CB 0.502 30.236 29.700 0.056 0.000 0.934 127 E HN 0.083 nan 8.360 nan 0.000 0.459 128 R N 4.398 124.929 120.500 0.051 0.000 2.215 128 R HA 0.230 4.569 4.340 -0.001 0.000 0.337 128 R C -0.839 175.485 176.300 0.041 0.000 1.010 128 R CA -0.612 55.519 56.100 0.052 0.000 0.871 128 R CB 0.245 30.564 30.300 0.033 0.000 1.134 128 R HN 0.475 nan 8.270 nan 0.000 0.477 129 L N 3.148 124.406 121.223 0.059 0.000 2.476 129 L HA 0.310 4.649 4.340 -0.001 0.000 0.255 129 L C -0.421 176.423 176.870 -0.044 0.000 1.218 129 L CA 0.088 54.942 54.840 0.023 0.000 0.819 129 L CB 0.530 42.630 42.059 0.069 0.000 1.119 129 L HN 0.638 nan 8.230 nan 0.000 0.485 130 N N 1.823 120.481 118.700 -0.070 0.000 2.520 130 N HA 0.292 5.031 4.740 -0.001 0.000 0.273 130 N C -2.437 172.977 175.510 -0.160 0.000 1.155 130 N CA -0.786 52.205 53.050 -0.098 0.000 0.967 130 N CB 0.034 38.468 38.487 -0.089 0.000 1.092 130 N HN 0.435 nan 8.380 nan 0.000 0.457 131 P HA 0.135 nan 4.420 nan 0.000 0.271 131 P C -0.637 176.545 177.300 -0.197 0.000 1.226 131 P CA -0.061 62.931 63.100 -0.180 0.000 0.765 131 P CB 0.639 32.264 31.700 -0.124 0.000 0.835 132 T N 0.294 114.697 114.554 -0.252 0.000 2.742 132 T HA 0.559 4.908 4.350 -0.001 0.000 0.282 132 T C 0.082 174.639 174.700 -0.238 0.000 1.025 132 T CA -1.305 60.624 62.100 -0.285 0.000 1.020 132 T CB 0.917 69.528 68.868 -0.428 0.000 1.317 132 T HN 0.436 nan 8.240 nan 0.000 0.538 133 R N -0.494 119.857 120.500 -0.248 0.000 2.905 133 R HA 0.107 4.446 4.340 -0.001 0.000 0.273 133 R C -0.722 175.512 176.300 -0.110 0.000 1.033 133 R CA -0.569 55.448 56.100 -0.140 0.000 1.182 133 R CB -0.123 30.100 30.300 -0.128 0.000 1.097 133 R HN 0.680 nan 8.270 nan 0.000 0.504 134 Y N 2.855 123.082 120.300 -0.122 0.000 2.496 134 Y HA 0.158 4.707 4.550 -0.001 0.000 0.334 134 Y C -1.771 174.092 175.900 -0.062 0.000 1.080 134 Y CA -1.874 56.178 58.100 -0.081 0.000 1.355 134 Y CB 0.579 39.013 38.460 -0.043 0.000 1.193 134 Y HN 0.563 nan 8.280 nan 0.000 0.523 135 P HA 0.092 nan 4.420 nan 0.000 0.268 135 P C -1.132 176.241 177.300 0.123 0.000 1.205 135 P CA 0.153 63.177 63.100 -0.126 0.000 0.771 135 P CB 1.334 32.994 31.700 -0.067 0.000 0.858 136 V N -0.900 119.066 119.914 0.086 0.000 3.040 136 V HA 0.515 4.634 4.120 -0.001 0.000 0.312 136 V C 0.004 175.782 176.094 -0.528 0.000 1.115 136 V CA -1.330 60.998 62.300 0.047 0.000 0.998 136 V CB 1.765 33.643 31.823 0.091 0.000 1.042 136 V HN 0.446 nan 8.190 nan 0.000 0.433 137 N N 1.542 119.748 118.700 -0.824 0.000 2.427 137 N HA 0.035 4.775 4.740 -0.001 0.000 0.269 137 N C 0.690 176.016 175.510 -0.307 0.000 1.235 137 N CA -0.044 52.404 53.050 -1.004 0.000 0.934 137 N CB 0.869 39.209 38.487 -0.246 0.000 1.121 137 N HN 0.918 nan 8.380 nan 0.000 0.480 138 L N 4.909 125.937 121.223 -0.325 0.000 2.189 138 L HA -0.068 4.271 4.340 -0.001 0.000 0.214 138 L C 1.050 177.731 176.870 -0.315 0.000 1.097 138 L CA 1.730 56.262 54.840 -0.513 0.000 0.764 138 L CB -0.539 40.991 42.059 -0.882 0.000 0.900 138 L HN 0.524 nan 8.230 nan 0.000 0.436 139 F N -0.587 119.319 119.950 -0.074 0.000 2.769 139 F HA 0.128 4.654 4.527 -0.001 0.000 0.304 139 F C 1.619 177.366 175.800 -0.089 0.000 1.158 139 F CA 0.157 58.188 58.000 0.052 0.000 1.398 139 F CB -0.125 38.934 39.000 0.098 0.000 1.094 139 F HN -0.001 nan 8.300 nan 0.000 0.553 140 R N -0.745 119.764 120.500 0.015 0.000 2.549 140 R HA 0.112 4.451 4.340 -0.001 0.000 0.344 140 R C -0.433 175.834 176.300 -0.055 0.000 0.979 140 R CA -0.059 56.020 56.100 -0.035 0.000 1.140 140 R CB -0.172 30.152 30.300 0.040 0.000 1.377 140 R HN 0.128 nan 8.270 nan 0.000 0.541 141 D N 1.240 121.602 120.400 -0.063 0.000 2.351 141 D HA -0.023 4.616 4.640 -0.001 0.000 0.251 141 D C 1.056 177.310 176.300 -0.077 0.000 1.137 141 D CA 0.098 54.085 54.000 -0.023 0.000 0.879 141 D CB 0.986 41.731 40.800 -0.092 0.000 1.181 141 D HN -0.121 nan 8.370 nan 0.000 0.448 142 D N 2.933 123.309 120.400 -0.040 0.000 2.087 142 D HA -0.212 4.427 4.640 -0.001 0.000 0.192 142 D C 1.218 177.479 176.300 -0.066 0.000 0.993 142 D CA 1.417 55.381 54.000 -0.059 0.000 0.828 142 D CB 0.209 40.994 40.800 -0.024 0.000 0.968 142 D HN 0.636 nan 8.370 nan 0.000 0.448 143 E N -1.085 119.094 120.200 -0.034 0.000 2.085 143 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 143 E C 2.091 178.672 176.600 -0.031 0.000 0.994 143 E CA 0.705 57.087 56.400 -0.030 0.000 0.801 143 E CB -0.270 29.423 29.700 -0.011 0.000 0.743 143 E HN 0.279 nan 8.360 nan 0.000 0.453 144 F N 1.815 121.620 119.950 -0.243 0.000 2.186 144 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 144 F C 1.930 177.544 175.800 -0.310 0.000 1.090 144 F CA 1.270 59.078 58.000 -0.320 0.000 1.307 144 F CB 0.036 38.748 39.000 -0.480 0.000 1.019 144 F HN -0.187 nan 8.300 nan 0.000 0.489 145 K N -0.584 119.600 120.400 -0.359 0.000 2.026 145 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 145 K C 1.966 178.463 176.600 -0.173 0.000 1.048 145 K CA 2.001 58.016 56.287 -0.454 0.000 0.929 145 K CB -0.593 31.559 32.500 -0.580 0.000 0.713 145 K HN 0.221 nan 8.250 nan 0.000 0.439 146 T N 0.654 115.132 114.554 -0.126 0.000 2.720 146 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 146 T C 1.925 176.588 174.700 -0.061 0.000 1.037 146 T CA 1.750 63.819 62.100 -0.050 0.000 1.144 146 T CB -0.396 68.442 68.868 -0.050 0.000 0.864 146 T HN 0.271 nan 8.240 nan 0.000 0.444 147 T N 2.109 116.577 114.554 -0.143 0.000 2.635 147 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 147 T C 1.953 176.539 174.700 -0.190 0.000 1.040 147 T CA 1.157 63.183 62.100 -0.123 0.000 1.156 147 T CB -0.477 68.295 68.868 -0.160 0.000 0.863 147 T HN 0.330 nan 8.240 nan 0.000 0.430 148 I N 0.933 121.188 120.570 -0.525 0.000 2.226 148 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 148 I C 2.831 178.910 176.117 -0.064 0.000 1.100 148 I CA 1.382 62.332 61.300 -0.585 0.000 1.374 148 I CB -0.468 37.095 38.000 -0.727 0.000 1.057 148 I HN 0.349 nan 8.210 nan 0.000 0.413 149 Q N -0.359 119.455 119.800 0.023 0.000 2.135 149 Q HA -0.293 4.047 4.340 -0.001 0.000 0.204 149 Q C 2.193 178.304 176.000 0.185 0.000 0.981 149 Q CA 1.763 57.634 55.803 0.113 0.000 0.856 149 Q CB -0.489 28.318 28.738 0.114 0.000 0.902 149 Q HN 0.661 nan 8.270 nan 0.000 0.425 150 H N -0.165 118.944 119.070 0.064 0.000 2.353 150 H HA -0.174 4.382 4.556 -0.001 0.000 0.300 150 H C 1.984 177.425 175.328 0.187 0.000 1.090 150 H CA 1.360 57.457 56.048 0.082 0.000 1.327 150 H CB -0.110 29.675 29.762 0.040 0.000 1.383 150 H HN 0.249 nan 8.280 nan 0.000 0.508 151 F N 1.960 121.906 119.950 -0.006 0.000 2.065 151 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 151 F C 2.710 178.590 175.800 0.133 0.000 1.112 151 F CA 1.798 59.816 58.000 0.030 0.000 1.212 151 F CB -0.207 38.873 39.000 0.133 0.000 0.975 151 F HN 0.037 nan 8.300 nan 0.000 0.476 152 R N -0.980 119.740 120.500 0.366 0.000 2.092 152 R HA -0.195 4.144 4.340 -0.001 0.000 0.231 152 R C 2.415 178.767 176.300 0.086 0.000 1.119 152 R CA 1.316 57.617 56.100 0.336 0.000 0.970 152 R CB -1.118 29.394 30.300 0.353 0.000 0.864 152 R HN 0.488 nan 8.270 nan 0.000 0.440 153 H N 1.027 120.086 119.070 -0.020 0.000 2.290 153 H HA -0.090 4.465 4.556 -0.001 0.000 0.298 153 H C 1.479 176.732 175.328 -0.124 0.000 1.087 153 H CA 2.132 58.136 56.048 -0.073 0.000 1.291 153 H CB 0.077 29.835 29.762 -0.007 0.000 1.369 153 H HN 0.047 nan 8.280 nan 0.000 0.492 154 T N 1.077 115.622 114.554 -0.015 0.000 2.665 154 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 154 T C 2.221 176.836 174.700 -0.141 0.000 1.035 154 T CA 1.719 63.759 62.100 -0.100 0.000 1.151 154 T CB -0.695 68.047 68.868 -0.210 0.000 0.862 154 T HN 0.526 nan 8.240 nan 0.000 0.438 155 A N 0.655 123.387 122.820 -0.147 0.000 1.933 155 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 155 A C 2.281 179.840 177.584 -0.040 0.000 1.175 155 A CA 1.260 53.259 52.037 -0.063 0.000 0.628 155 A CB -0.771 18.241 19.000 0.021 0.000 0.814 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 L N -1.033 120.039 121.223 -0.252 0.000 2.072 156 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 156 L C 2.686 179.332 176.870 -0.374 0.000 1.079 156 L CA 2.015 56.507 54.840 -0.580 0.000 0.752 156 L CB -0.290 41.323 42.059 -0.744 0.000 0.906 156 L HN 0.549 nan 8.230 nan 0.000 0.436 157 Q N -0.954 118.640 119.800 -0.344 0.000 2.079 157 Q HA -0.209 4.130 4.340 -0.001 0.000 0.200 157 Q C 2.177 178.091 176.000 -0.143 0.000 0.974 157 Q CA 1.749 57.393 55.803 -0.266 0.000 0.840 157 Q CB -0.169 28.406 28.738 -0.272 0.000 0.898 157 Q HN 0.643 nan 8.270 nan 0.000 0.430 158 A N 0.490 123.247 122.820 -0.104 0.000 1.898 158 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 158 A C 2.261 179.822 177.584 -0.038 0.000 1.181 158 A CA 1.585 53.589 52.037 -0.055 0.000 0.620 158 A CB -1.042 17.934 19.000 -0.040 0.000 0.819 158 A HN 0.521 nan 8.150 nan 0.000 0.442 159 A N 0.002 122.812 122.820 -0.017 0.000 1.908 159 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 159 A C 2.127 179.708 177.584 -0.004 0.000 1.181 159 A CA 1.673 53.729 52.037 0.032 0.000 0.627 159 A CB -0.629 18.495 19.000 0.207 0.000 0.818 159 A HN 0.513 nan 8.150 nan 0.000 0.445 160 I N -0.155 120.381 120.570 -0.057 0.000 2.315 160 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 160 I C 1.692 177.780 176.117 -0.049 0.000 1.117 160 I CA 0.945 62.206 61.300 -0.066 0.000 1.404 160 I CB -0.410 37.522 38.000 -0.114 0.000 1.071 160 I HN 0.297 nan 8.210 nan 0.000 0.419 161 N N 0.841 119.511 118.700 -0.051 0.000 2.512 161 N HA -0.147 4.592 4.740 -0.001 0.000 0.183 161 N C 1.655 177.150 175.510 -0.026 0.000 1.073 161 N CA 0.917 53.945 53.050 -0.037 0.000 0.911 161 N CB 0.026 38.491 38.487 -0.036 0.000 0.964 161 N HN 0.432 nan 8.380 nan 0.000 0.447 162 K N -0.291 120.096 120.400 -0.023 0.000 2.308 162 K HA 0.117 4.436 4.320 -0.001 0.000 0.197 162 K C 1.318 177.909 176.600 -0.016 0.000 1.049 162 K CA 0.597 56.874 56.287 -0.017 0.000 0.991 162 K CB 0.411 32.901 32.500 -0.016 0.000 0.836 162 K HN -0.094 nan 8.250 nan 0.000 0.500 163 T N 0.310 114.855 114.554 -0.015 0.000 2.983 163 T HA 0.097 4.446 4.350 -0.001 0.000 0.250 163 T C 0.208 174.899 174.700 -0.015 0.000 1.037 163 T CA 0.240 62.332 62.100 -0.013 0.000 1.142 163 T CB 0.430 69.294 68.868 -0.006 0.000 0.876 163 T HN -0.148 nan 8.240 nan 0.000 0.455 164 V N 4.506 124.409 119.914 -0.020 0.000 2.408 164 V HA 0.372 4.491 4.120 -0.001 0.000 0.267 164 V C 0.012 176.096 176.094 -0.018 0.000 1.047 164 V CA -0.286 62.002 62.300 -0.020 0.000 0.937 164 V CB 0.164 31.971 31.823 -0.027 0.000 0.999 164 V HN 0.418 nan 8.190 nan 0.000 0.472 165 K N 3.102 123.493 120.400 -0.015 0.000 2.533 165 K HA 0.753 5.072 4.320 -0.001 0.000 0.272 165 K C 0.367 176.961 176.600 -0.011 0.000 0.985 165 K CA -0.367 55.912 56.287 -0.013 0.000 0.876 165 K CB 2.110 34.603 32.500 -0.012 0.000 1.452 165 K HN 0.858 nan 8.250 nan 0.000 0.439 166 G N 0.782 109.577 108.800 -0.010 0.000 2.136 166 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 166 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 166 G C -0.221 174.674 174.900 -0.008 0.000 0.989 166 G CA 0.225 45.320 45.100 -0.008 0.000 0.682 166 G HN 0.872 nan 8.290 nan 0.000 0.522 167 D N -0.487 119.907 120.400 -0.009 0.000 2.706 167 D HA -0.214 4.425 4.640 -0.001 0.000 0.230 167 D C 0.648 176.943 176.300 -0.009 0.000 1.184 167 D CA 1.430 55.424 54.000 -0.009 0.000 0.628 167 D CB -0.869 39.926 40.800 -0.008 0.000 1.019 167 D HN 0.741 nan 8.370 nan 0.000 0.415 168 N N 1.052 119.746 118.700 -0.009 0.000 2.814 168 N HA 0.017 4.757 4.740 -0.001 0.000 0.304 168 N C -0.041 175.464 175.510 -0.009 0.000 1.211 168 N CA 0.112 53.157 53.050 -0.009 0.000 1.158 168 N CB -0.238 38.243 38.487 -0.009 0.000 1.458 168 N HN 0.339 nan 8.380 nan 0.000 0.519 169 L N 1.526 122.744 121.223 -0.008 0.000 2.426 169 L HA 0.170 4.509 4.340 -0.001 0.000 0.271 169 L C 0.514 177.380 176.870 -0.007 0.000 1.169 169 L CA -0.854 53.981 54.840 -0.008 0.000 0.836 169 L CB 0.790 42.845 42.059 -0.007 0.000 1.112 169 L HN 0.047 nan 8.230 nan 0.000 0.465 170 V N 2.378 122.288 119.914 -0.007 0.000 2.557 170 V HA -0.116 4.003 4.120 -0.001 0.000 0.301 170 V C 0.680 176.771 176.094 -0.005 0.000 1.026 170 V CA 0.087 62.383 62.300 -0.006 0.000 1.137 170 V CB 0.398 32.217 31.823 -0.006 0.000 0.917 170 V HN 0.702 nan 8.190 nan 0.000 0.484 171 D N 3.550 123.947 120.400 -0.005 0.000 2.472 171 D HA -0.041 4.599 4.640 -0.001 0.000 0.248 171 D C 1.076 177.374 176.300 -0.004 0.000 1.174 171 D CA 0.191 54.189 54.000 -0.004 0.000 0.883 171 D CB 0.872 41.670 40.800 -0.004 0.000 1.149 171 D HN 0.600 nan 8.370 nan 0.000 0.488 172 I N 3.385 123.953 120.570 -0.003 0.000 2.335 172 I HA -0.314 3.855 4.170 -0.001 0.000 0.251 172 I C 2.204 178.319 176.117 -0.003 0.000 1.129 172 I CA 1.393 62.691 61.300 -0.003 0.000 1.402 172 I CB 0.049 38.047 38.000 -0.003 0.000 1.069 172 I HN 0.423 nan 8.210 nan 0.000 0.424 173 S N 0.069 115.768 115.700 -0.003 0.000 2.465 173 S HA -0.200 4.270 4.470 -0.001 0.000 0.241 173 S C 1.849 176.447 174.600 -0.002 0.000 1.000 173 S CA 0.971 59.169 58.200 -0.002 0.000 0.964 173 S CB -0.536 62.662 63.200 -0.002 0.000 0.763 173 S HN 0.531 nan 8.310 nan 0.000 0.512 174 K N 0.728 121.127 120.400 -0.003 0.000 2.228 174 K HA 0.082 4.401 4.320 -0.001 0.000 0.202 174 K C 1.968 178.567 176.600 -0.002 0.000 1.051 174 K CA 1.200 57.486 56.287 -0.002 0.000 0.960 174 K CB -0.056 32.443 32.500 -0.003 0.000 0.743 174 K HN 0.543 nan 8.250 nan 0.000 0.458 175 V N -2.960 116.953 119.914 -0.002 0.000 3.523 175 V HA 0.340 4.459 4.120 -0.001 0.000 0.255 175 V C 0.653 176.746 176.094 -0.002 0.000 1.226 175 V CA -0.344 61.955 62.300 -0.002 0.000 1.092 175 V CB 0.151 31.973 31.823 -0.003 0.000 0.817 175 V HN 0.012 nan 8.190 nan 0.000 0.458 176 A N 1.655 124.474 122.820 -0.002 0.000 2.366 176 A HA 0.523 4.842 4.320 -0.001 0.000 0.272 176 A C 0.434 178.017 177.584 -0.002 0.000 1.135 176 A CA 0.541 52.577 52.037 -0.002 0.000 0.804 176 A CB -0.223 18.776 19.000 -0.002 0.000 1.064 176 A HN 1.025 nan 8.150 nan 0.000 0.499 177 D N 0.904 121.304 120.400 -0.001 0.000 3.038 177 D HA -0.086 4.554 4.640 -0.001 0.000 0.229 177 D C 0.199 176.499 176.300 -0.001 0.000 1.182 177 D CA 1.348 55.348 54.000 -0.001 0.000 0.852 177 D CB -0.945 39.854 40.800 -0.001 0.000 0.932 177 D HN 1.047 nan 8.370 nan 0.000 0.406 178 A N 1.632 124.451 122.820 -0.001 0.000 2.855 178 A HA 0.717 5.036 4.320 -0.001 0.000 0.301 178 A C 1.671 179.254 177.584 -0.001 0.000 1.076 178 A CA 0.486 52.522 52.037 -0.001 0.000 1.004 178 A CB 0.185 19.184 19.000 -0.001 0.000 1.152 178 A HN 0.722 nan 8.150 nan 0.000 0.531 179 A N -0.106 122.714 122.820 -0.001 0.000 1.873 179 A HA 0.213 4.533 4.320 -0.001 0.000 0.215 179 A C 1.891 179.474 177.584 -0.001 0.000 1.186 179 A CA 1.717 53.753 52.037 -0.001 0.000 0.616 179 A CB -0.535 18.464 19.000 -0.001 0.000 0.823 179 A HN 1.013 nan 8.150 nan 0.000 0.442 180 G N -0.516 108.284 108.800 -0.001 0.000 3.448 180 G HA2 0.328 4.287 3.960 -0.001 0.000 0.261 180 G HA3 0.328 4.287 3.960 -0.001 0.000 0.261 180 G C 0.208 175.108 174.900 -0.001 0.000 1.173 180 G CA -0.335 44.765 45.100 -0.001 0.000 0.835 180 G HN 0.420 nan 8.290 nan 0.000 0.534 181 K N 0.631 121.031 120.400 -0.001 0.000 2.235 181 K HA 0.499 4.818 4.320 -0.001 0.000 0.266 181 K C -0.673 175.927 176.600 -0.001 0.000 0.980 181 K CA -0.722 55.565 56.287 -0.001 0.000 0.849 181 K CB 1.959 34.458 32.500 -0.001 0.000 1.098 181 K HN -0.000 nan 8.250 nan 0.000 0.445 182 K N 1.028 121.428 120.400 -0.001 0.000 2.316 182 K HA 0.619 4.938 4.320 -0.001 0.000 0.251 182 K C -0.981 175.619 176.600 -0.001 0.000 0.934 182 K CA -0.547 55.740 56.287 -0.001 0.000 0.802 182 K CB 1.971 34.471 32.500 -0.001 0.000 1.171 182 K HN 0.702 nan 8.250 nan 0.000 0.426 183 G N 2.262 111.061 108.800 -0.001 0.000 2.690 183 G HA2 0.427 4.386 3.960 -0.001 0.000 0.291 183 G HA3 0.427 4.386 3.960 -0.001 0.000 0.291 183 G C -1.470 173.430 174.900 -0.001 0.000 1.403 183 G CA -0.929 44.170 45.100 -0.001 0.000 0.864 183 G HN 0.465 nan 8.290 nan 0.000 0.480 184 K N 0.891 121.290 120.400 -0.001 0.000 2.248 184 K HA 0.304 4.623 4.320 -0.001 0.000 0.281 184 K C 1.609 178.208 176.600 -0.001 0.000 1.054 184 K CA -0.573 55.713 56.287 -0.001 0.000 0.903 184 K CB 2.208 34.708 32.500 -0.001 0.000 1.077 184 K HN 0.388 nan 8.250 nan 0.000 0.474 185 V N -0.245 119.668 119.914 -0.001 0.000 2.546 185 V HA -0.258 3.861 4.120 -0.001 0.000 0.254 185 V C 1.503 177.596 176.094 -0.002 0.000 1.076 185 V CA 1.997 64.296 62.300 -0.002 0.000 1.087 185 V CB -0.596 31.227 31.823 -0.001 0.000 0.674 185 V HN 0.891 nan 8.190 nan 0.000 0.470 186 D N 1.459 121.858 120.400 -0.002 0.000 2.390 186 D HA 0.040 4.679 4.640 -0.001 0.000 0.235 186 D C 1.550 177.849 176.300 -0.003 0.000 1.040 186 D CA 0.989 54.988 54.000 -0.002 0.000 0.923 186 D CB 0.205 41.004 40.800 -0.001 0.000 0.886 186 D HN 0.619 nan 8.370 nan 0.000 0.532 187 A N -0.003 122.815 122.820 -0.003 0.000 2.238 187 A HA 0.377 4.696 4.320 -0.001 0.000 0.208 187 A C 2.019 179.600 177.584 -0.006 0.000 1.177 187 A CA 0.510 52.544 52.037 -0.004 0.000 0.804 187 A CB -0.235 18.763 19.000 -0.004 0.000 0.823 187 A HN 0.351 nan 8.150 nan 0.000 0.482 188 G N -0.694 108.102 108.800 -0.006 0.000 3.159 188 G HA2 0.367 4.326 3.960 -0.001 0.000 0.232 188 G HA3 0.367 4.326 3.960 -0.001 0.000 0.232 188 G C 0.350 175.244 174.900 -0.011 0.000 1.116 188 G CA -0.215 44.880 45.100 -0.008 0.000 0.767 188 G HN 0.379 nan 8.290 nan 0.000 0.547 189 I N 1.544 122.109 120.570 -0.009 0.000 2.529 189 I HA 0.273 4.443 4.170 -0.001 0.000 0.284 189 I C -0.417 175.693 176.117 -0.012 0.000 1.082 189 I CA -0.232 61.061 61.300 -0.010 0.000 1.406 189 I CB 1.755 39.751 38.000 -0.006 0.000 1.405 189 I HN -0.258 nan 8.210 nan 0.000 0.548 190 V N 6.265 126.169 119.914 -0.016 0.000 2.638 190 V HA 0.301 4.421 4.120 -0.001 0.000 0.306 190 V C -0.089 175.996 176.094 -0.016 0.000 1.052 190 V CA -1.128 61.162 62.300 -0.017 0.000 0.885 190 V CB 1.868 33.677 31.823 -0.023 0.000 0.999 190 V HN 0.526 nan 8.190 nan 0.000 0.424 191 K N 2.477 122.872 120.400 -0.008 0.000 2.379 191 K HA 0.404 4.723 4.320 -0.001 0.000 0.284 191 K C 1.100 177.702 176.600 0.003 0.000 1.044 191 K CA 0.355 56.644 56.287 0.003 0.000 0.974 191 K CB 1.658 34.162 32.500 0.006 0.000 0.962 191 K HN 0.840 nan 8.250 nan 0.000 0.474 192 A N 2.964 125.794 122.820 0.017 0.000 1.855 192 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 192 A C 1.143 178.766 177.584 0.066 0.000 1.191 192 A CA 1.865 53.912 52.037 0.016 0.000 0.613 192 A CB -0.073 18.921 19.000 -0.009 0.000 0.829 192 A HN 0.783 nan 8.150 nan 0.000 0.442 193 S N -3.750 112.011 115.700 0.102 0.000 2.998 193 S HA 0.667 5.137 4.470 -0.001 0.000 0.323 193 S C 0.708 175.312 174.600 0.007 0.000 1.141 193 S CA 0.093 58.324 58.200 0.051 0.000 0.873 193 S CB 0.952 64.178 63.200 0.043 0.000 1.315 193 S HN 1.018 nan 8.310 nan 0.000 0.637 194 A N 0.648 123.451 122.820 -0.027 0.000 2.275 194 A HA 0.506 4.825 4.320 -0.001 0.000 0.212 194 A C 0.846 178.402 177.584 -0.046 0.000 1.201 194 A CA -0.159 51.858 52.037 -0.033 0.000 0.843 194 A CB -1.060 17.918 19.000 -0.038 0.000 0.873 194 A HN 0.711 nan 8.150 nan 0.000 0.492 195 S N 0.859 116.516 115.700 -0.072 0.000 2.631 195 S HA -0.075 4.394 4.470 -0.001 0.000 0.311 195 S C 1.242 175.816 174.600 -0.044 0.000 1.254 195 S CA 0.335 58.482 58.200 -0.089 0.000 1.039 195 S CB 0.559 63.684 63.200 -0.126 0.000 0.753 195 S HN 0.579 nan 8.310 nan 0.000 0.494 196 K N 2.079 122.454 120.400 -0.041 0.000 1.968 196 K HA -0.087 4.233 4.320 -0.001 0.000 0.222 196 K C 1.564 178.159 176.600 -0.009 0.000 1.043 196 K CA 1.251 57.525 56.287 -0.022 0.000 0.991 196 K CB -0.708 31.779 32.500 -0.021 0.000 0.744 196 K HN 0.759 nan 8.250 nan 0.000 0.445 197 G N 0.384 109.183 108.800 -0.003 0.000 2.486 197 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.272 197 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.272 197 G C 0.107 175.018 174.900 0.018 0.000 1.426 197 G CA -0.041 45.064 45.100 0.009 0.000 1.058 197 G HN 0.306 nan 8.290 nan 0.000 0.531 198 D N -1.119 119.296 120.400 0.025 0.000 2.363 198 D HA 0.021 4.660 4.640 -0.001 0.000 0.226 198 D C 0.627 176.960 176.300 0.054 0.000 1.020 198 D CA 0.222 54.243 54.000 0.034 0.000 0.892 198 D CB 0.132 40.949 40.800 0.028 0.000 0.900 198 D HN 0.349 nan 8.370 nan 0.000 0.531 199 E N -0.127 120.108 120.200 0.058 0.000 2.191 199 E HA 0.125 4.474 4.350 -0.001 0.000 0.278 199 E C -0.869 175.796 176.600 0.108 0.000 0.972 199 E CA -0.805 55.651 56.400 0.092 0.000 0.804 199 E CB 0.901 30.651 29.700 0.083 0.000 1.110 199 E HN -0.012 nan 8.360 nan 0.000 0.394 200 F N 3.450 123.402 119.950 0.003 0.000 2.467 200 F HA 0.098 4.624 4.527 -0.001 0.000 0.362 200 F C 0.452 176.226 175.800 -0.043 0.000 1.090 200 F CA 0.112 58.074 58.000 -0.063 0.000 1.202 200 F CB 0.686 39.618 39.000 -0.112 0.000 1.113 200 F HN 0.313 nan 8.300 nan 0.000 0.541 201 S N 2.405 117.616 115.700 -0.815 0.000 3.082 201 S HA 0.097 4.566 4.470 -0.001 0.000 0.253 201 S C -0.207 173.950 174.600 -0.739 0.000 0.961 201 S CA -0.577 57.330 58.200 -0.489 0.000 1.129 201 S CB -0.403 62.750 63.200 -0.079 0.000 1.083 201 S HN 0.673 nan 8.310 nan 0.000 0.605 202 D N 1.870 121.378 120.400 -1.486 0.000 2.845 202 D HA 0.298 4.937 4.640 -0.001 0.000 0.235 202 D C -0.859 175.044 176.300 -0.661 0.000 1.158 202 D CA -0.179 53.317 54.000 -0.841 0.000 0.990 202 D CB -0.461 39.975 40.800 -0.607 0.000 1.094 202 D HN 0.297 nan 8.370 nan 0.000 0.486 203 F N -0.192 119.617 119.950 -0.235 0.000 2.380 203 F HA 0.136 4.662 4.527 -0.001 0.000 0.321 203 F C 2.090 177.822 175.800 -0.113 0.000 1.103 203 F CA -0.694 57.283 58.000 -0.038 0.000 1.067 203 F CB 1.445 40.568 39.000 0.204 0.000 1.265 203 F HN -0.010 nan 8.300 nan 0.000 0.517 204 S N 0.922 116.732 115.700 0.184 0.000 2.497 204 S HA 0.108 4.578 4.470 -0.001 0.000 0.218 204 S C 0.330 174.974 174.600 0.074 0.000 1.023 204 S CA -0.426 57.814 58.200 0.067 0.000 0.913 204 S CB -0.805 62.435 63.200 0.066 0.000 0.800 204 S HN 0.420 nan 8.310 nan 0.000 0.505 205 F N 3.824 123.873 119.950 0.165 0.000 2.578 205 F HA 0.462 4.989 4.527 -0.001 0.000 0.376 205 F C 0.106 175.954 175.800 0.079 0.000 1.085 205 F CA -1.247 56.837 58.000 0.141 0.000 1.260 205 F CB 0.133 39.270 39.000 0.230 0.000 1.095 205 F HN 0.032 nan 8.300 nan 0.000 0.573 206 K N 3.057 123.474 120.400 0.029 0.000 2.278 206 K HA 0.114 4.433 4.320 -0.001 0.000 0.289 206 K C -0.278 176.305 176.600 -0.027 0.000 1.080 206 K CA -0.228 56.007 56.287 -0.086 0.000 0.934 206 K CB 0.657 33.150 32.500 -0.011 0.000 1.093 206 K HN 0.794 nan 8.250 nan 0.000 0.459 207 E N 3.369 123.426 120.200 -0.238 0.000 2.603 207 E HA -0.032 4.317 4.350 -0.001 0.000 0.242 207 E C 0.064 176.676 176.600 0.020 0.000 1.083 207 E CA -0.158 56.236 56.400 -0.009 0.000 0.950 207 E CB 0.179 29.805 29.700 -0.125 0.000 0.952 207 E HN 0.796 nan 8.360 nan 0.000 0.498 208 G N 3.931 112.765 108.800 0.056 0.000 2.634 208 G HA2 0.145 4.104 3.960 -0.001 0.000 0.255 208 G HA3 0.145 4.104 3.960 -0.001 0.000 0.255 208 G C -0.393 174.488 174.900 -0.033 0.000 1.205 208 G CA -0.413 44.687 45.100 -0.000 0.000 0.884 208 G HN 0.754 nan 8.290 nan 0.000 0.549 209 N N -1.274 117.403 118.700 -0.039 0.000 2.718 209 N HA 0.342 5.081 4.740 -0.001 0.000 0.260 209 N C -1.630 173.859 175.510 -0.035 0.000 1.089 209 N CA -0.626 52.394 53.050 -0.051 0.000 1.021 209 N CB 1.612 40.075 38.487 -0.041 0.000 1.618 209 N HN 0.556 nan 8.380 nan 0.000 0.554 210 T N 0.354 114.881 114.554 -0.044 0.000 2.928 210 T HA 0.707 5.057 4.350 -0.001 0.000 0.296 210 T C -0.444 174.251 174.700 -0.008 0.000 1.000 210 T CA -0.353 61.740 62.100 -0.011 0.000 0.989 210 T CB 0.767 69.641 68.868 0.011 0.000 1.005 210 T HN 0.767 nan 8.240 nan 0.000 0.442 211 A N 3.969 126.797 122.820 0.013 0.000 2.563 211 A HA 0.470 4.789 4.320 -0.001 0.000 0.256 211 A C 0.753 178.361 177.584 0.040 0.000 1.056 211 A CA 0.507 52.557 52.037 0.022 0.000 0.775 211 A CB -0.525 18.493 19.000 0.030 0.000 0.973 211 A HN 0.923 nan 8.150 nan 0.000 0.516 212 T N 3.325 117.905 114.554 0.044 0.000 2.893 212 T HA 0.565 4.915 4.350 -0.001 0.000 0.291 212 T C -0.223 174.531 174.700 0.090 0.000 1.028 212 T CA -0.745 61.403 62.100 0.079 0.000 0.995 212 T CB 0.374 69.306 68.868 0.108 0.000 1.051 212 T HN 0.492 nan 8.240 nan 0.000 0.470 213 L N 3.819 125.099 121.223 0.094 0.000 2.397 213 L HA 0.434 4.774 4.340 -0.001 0.000 0.271 213 L C 0.683 177.594 176.870 0.068 0.000 1.148 213 L CA -0.654 54.234 54.840 0.080 0.000 0.825 213 L CB 0.759 42.867 42.059 0.082 0.000 1.117 213 L HN 0.617 nan 8.230 nan 0.000 0.456 214 K N 2.424 122.862 120.400 0.063 0.000 2.249 214 K HA 0.151 4.470 4.320 -0.001 0.000 0.280 214 K C 1.016 177.644 176.600 0.047 0.000 1.033 214 K CA -0.614 55.701 56.287 0.047 0.000 0.946 214 K CB 1.639 34.171 32.500 0.053 0.000 1.005 214 K HN 0.492 nan 8.250 nan 0.000 0.469 215 I N 2.980 123.557 120.570 0.012 0.000 2.761 215 I HA -0.268 3.901 4.170 -0.001 0.000 0.266 215 I C 1.674 177.885 176.117 0.157 0.000 1.239 215 I CA 1.405 62.741 61.300 0.060 0.000 1.451 215 I CB -0.833 37.178 38.000 0.018 0.000 1.096 215 I HN 0.778 nan 8.210 nan 0.000 0.465 216 A N -0.141 122.757 122.820 0.130 0.000 1.898 216 A HA -0.133 4.187 4.320 -0.001 0.000 0.214 216 A C 1.874 179.590 177.584 0.221 0.000 1.183 216 A CA 1.167 53.325 52.037 0.201 0.000 0.622 216 A CB -0.383 18.690 19.000 0.123 0.000 0.824 216 A HN 0.358 nan 8.150 nan 0.000 0.444 217 D N -0.321 120.166 120.400 0.146 0.000 2.263 217 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 217 D C 1.526 177.899 176.300 0.123 0.000 0.971 217 D CA 0.835 54.908 54.000 0.121 0.000 0.867 217 D CB -0.099 40.753 40.800 0.087 0.000 0.929 217 D HN 0.520 nan 8.370 nan 0.000 0.492 218 I N -0.297 120.358 120.570 0.142 0.000 3.419 218 I HA -0.093 4.076 4.170 -0.001 0.000 0.286 218 I C 1.572 177.779 176.117 0.150 0.000 1.268 218 I CA 0.089 61.466 61.300 0.128 0.000 1.414 218 I CB 0.142 38.203 38.000 0.102 0.000 1.074 218 I HN -0.206 nan 8.210 nan 0.000 0.457 219 F N 0.393 120.346 119.950 0.005 0.000 2.123 219 F HA -0.056 4.470 4.527 -0.001 0.000 0.289 219 F C 2.084 177.842 175.800 -0.069 0.000 1.099 219 F CA 1.751 59.693 58.000 -0.097 0.000 1.234 219 F CB -0.621 38.281 39.000 -0.164 0.000 1.034 219 F HN -0.172 nan 8.300 nan 0.000 0.479 220 V N 0.797 120.674 119.914 -0.061 0.000 2.490 220 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 220 V C 2.234 178.247 176.094 -0.134 0.000 1.061 220 V CA 2.069 64.270 62.300 -0.166 0.000 1.064 220 V CB -1.045 30.791 31.823 0.022 0.000 0.670 220 V HN 0.485 nan 8.190 nan 0.000 0.461 221 Q N -0.464 119.313 119.800 -0.039 0.000 2.557 221 Q HA -0.135 4.204 4.340 -0.001 0.000 0.217 221 Q C 1.408 177.384 176.000 -0.039 0.000 0.978 221 Q CA 0.944 56.747 55.803 -0.000 0.000 0.950 221 Q CB 0.154 28.941 28.738 0.081 0.000 0.991 221 Q HN 0.761 nan 8.270 nan 0.000 0.533 222 E N -0.718 119.399 120.200 -0.137 0.000 2.633 222 E HA 0.060 4.410 4.350 -0.001 0.000 0.214 222 E C -0.635 175.815 176.600 -0.250 0.000 0.898 222 E CA 0.142 56.442 56.400 -0.166 0.000 1.422 222 E CB 0.892 30.526 29.700 -0.111 0.000 1.398 222 E HN 0.137 nan 8.360 nan 0.000 0.752 223 K N 0.463 120.624 120.400 -0.399 0.000 3.152 223 K HA 0.298 4.618 4.320 -0.001 0.000 0.206 223 K C 0.180 176.459 176.600 -0.535 0.000 1.284 223 K CA -0.462 55.557 56.287 -0.447 0.000 0.813 223 K CB 0.475 32.673 32.500 -0.504 0.000 1.185 223 K HN 0.057 nan 8.250 nan 0.000 0.550 224 G N 0.000 108.614 108.800 -0.311 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925