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 3fwf_1_B DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIQRPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLXLG DATA SEQUENCE QHLARLQIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.504 175.510 -0.011 0.000 1.280 10 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 10 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 11 L N 1.833 123.051 121.223 -0.008 0.000 2.280 11 L HA 0.834 5.177 4.340 0.004 0.000 0.287 11 L C 0.317 177.196 176.870 0.016 0.000 1.023 11 L CA -1.255 53.582 54.840 -0.005 0.000 0.819 11 L CB 0.918 42.971 42.059 -0.011 0.000 1.212 11 L HN 0.341 nan 8.230 nan 0.000 0.420 12 A N 6.496 129.335 122.820 0.031 0.000 2.477 12 A HA 0.537 4.859 4.320 0.004 0.000 0.246 12 A C -2.093 175.534 177.584 0.072 0.000 1.078 12 A CA -0.856 51.216 52.037 0.059 0.000 0.770 12 A CB -0.669 18.382 19.000 0.084 0.000 1.011 12 A HN 0.567 nan 8.150 nan 0.000 0.494 13 P HA 0.061 nan 4.420 nan 0.000 0.262 13 P C -0.252 177.065 177.300 0.027 0.000 1.182 13 P CA -0.112 63.005 63.100 0.029 0.000 0.761 13 P CB 0.219 31.930 31.700 0.018 0.000 0.795 14 L N 7.235 128.447 121.223 -0.018 0.000 2.534 14 L HA 0.176 4.518 4.340 0.004 0.000 0.271 14 L C -2.031 174.710 176.870 -0.216 0.000 1.178 14 L CA -1.250 53.511 54.840 -0.132 0.000 0.907 14 L CB -0.747 41.213 42.059 -0.165 0.000 1.164 14 L HN 0.316 nan 8.230 nan 0.000 0.482 15 P HA 0.142 nan 4.420 nan 0.000 0.269 15 P C -2.129 174.996 177.300 -0.291 0.000 1.209 15 P CA -0.962 61.966 63.100 -0.287 0.000 0.776 15 P CB 0.094 31.550 31.700 -0.406 0.000 0.876 16 P HA -0.224 nan 4.420 nan 0.000 0.216 16 P C 1.301 178.560 177.300 -0.069 0.000 1.150 16 P CA 1.553 64.613 63.100 -0.066 0.000 0.843 16 P CB -0.477 31.227 31.700 0.006 0.000 0.787 17 H N -1.694 117.307 119.070 -0.115 0.000 2.547 17 H HA 0.068 4.627 4.556 0.004 0.000 0.272 17 H C 0.005 175.282 175.328 -0.085 0.000 0.989 17 H CA 0.364 56.370 56.048 -0.070 0.000 1.214 17 H CB -0.727 29.023 29.762 -0.020 0.000 1.389 17 H HN -0.063 nan 8.280 nan 0.000 0.577 18 V N 4.242 123.741 119.914 -0.691 0.000 2.406 18 V HA 0.193 4.316 4.120 0.004 0.000 0.272 18 V C -2.064 173.830 176.094 -0.333 0.000 1.043 18 V CA -1.641 60.262 62.300 -0.662 0.000 0.915 18 V CB 1.245 32.217 31.823 -1.419 0.000 0.988 18 V HN 0.207 nan 8.190 nan 0.000 0.466 19 P HA 0.156 nan 4.420 nan 0.000 0.267 19 P C 0.472 177.696 177.300 -0.126 0.000 1.205 19 P CA -0.114 62.938 63.100 -0.080 0.000 0.765 19 P CB 0.790 32.451 31.700 -0.066 0.000 0.828 20 E N 1.573 121.748 120.200 -0.041 0.000 2.130 20 E HA -0.255 4.098 4.350 0.004 0.000 0.196 20 E C 1.711 178.324 176.600 0.021 0.000 0.998 20 E CA 1.494 57.883 56.400 -0.019 0.000 0.806 20 E CB -0.656 29.056 29.700 0.019 0.000 0.738 20 E HN 0.633 nan 8.360 nan 0.000 0.459 21 H N -0.281 118.804 119.070 0.025 0.000 2.546 21 H HA 0.021 4.580 4.556 0.005 0.000 0.277 21 H C 1.358 176.737 175.328 0.085 0.000 1.004 21 H CA 0.720 56.796 56.048 0.046 0.000 1.231 21 H CB -0.184 29.601 29.762 0.038 0.000 1.382 21 H HN 0.210 nan 8.280 nan 0.000 0.580 22 L N 1.571 122.610 121.223 -0.306 0.000 2.628 22 L HA 0.176 4.518 4.340 0.004 0.000 0.229 22 L C 0.161 177.088 176.870 0.096 0.000 1.137 22 L CA -0.290 54.489 54.840 -0.102 0.000 0.909 22 L CB 0.614 42.632 42.059 -0.068 0.000 1.137 22 L HN -0.022 nan 8.230 nan 0.000 0.470 23 V N 0.831 120.792 119.914 0.080 0.000 2.470 23 V HA 0.056 4.179 4.120 0.004 0.000 0.276 23 V C -0.529 175.665 176.094 0.166 0.000 1.040 23 V CA 0.133 62.514 62.300 0.135 0.000 1.008 23 V CB 0.887 32.757 31.823 0.078 0.000 0.990 23 V HN 0.075 nan 8.190 nan 0.000 0.477 24 F N 4.124 124.088 119.950 0.023 0.000 2.716 24 F HA 0.431 4.961 4.527 0.004 0.000 0.354 24 F C 0.162 175.953 175.800 -0.015 0.000 1.168 24 F CA -1.021 56.982 58.000 0.006 0.000 1.045 24 F CB 1.295 40.295 39.000 0.000 0.000 1.311 24 F HN 0.510 nan 8.300 nan 0.000 0.477 25 D N 6.472 126.810 120.400 -0.103 0.000 2.600 25 D HA -0.015 4.627 4.640 0.004 0.000 0.226 25 D C -0.290 176.023 176.300 0.022 0.000 1.119 25 D CA 0.448 54.417 54.000 -0.051 0.000 1.051 25 D CB -0.294 40.441 40.800 -0.108 0.000 1.106 25 D HN 0.271 nan 8.370 nan 0.000 0.491 26 F N 1.809 121.777 119.950 0.029 0.000 2.427 26 F HA 0.137 4.667 4.527 0.005 0.000 0.352 26 F C 0.395 176.109 175.800 -0.143 0.000 1.100 26 F CA -0.769 57.220 58.000 -0.018 0.000 1.191 26 F CB 0.923 39.913 39.000 -0.016 0.000 1.128 26 F HN -0.111 nan 8.300 nan 0.000 0.533 27 D N 7.060 126.992 120.400 -0.781 0.000 2.427 27 D HA 0.116 4.759 4.640 0.004 0.000 0.226 27 D C 0.824 176.629 176.300 -0.825 0.000 1.076 27 D CA -0.482 53.194 54.000 -0.539 0.000 0.849 27 D CB 0.949 41.562 40.800 -0.312 0.000 1.052 27 D HN 0.730 nan 8.370 nan 0.000 0.515 28 M N 1.922 121.205 119.600 -0.528 0.000 2.549 28 M HA -0.048 4.434 4.480 0.004 0.000 0.260 28 M C 0.106 176.204 176.300 -0.337 0.000 1.076 28 M CA 1.161 56.174 55.300 -0.478 0.000 1.090 28 M CB -0.124 32.385 32.600 -0.152 0.000 1.418 28 M HN 0.186 nan 8.290 nan 0.000 0.486 29 Y N 0.036 120.282 120.300 -0.090 0.000 2.449 29 Y HA 0.309 4.862 4.550 0.006 0.000 0.254 29 Y C 0.358 176.233 175.900 -0.043 0.000 1.140 29 Y CA -0.261 57.832 58.100 -0.011 0.000 1.272 29 Y CB 0.449 38.908 38.460 -0.002 0.000 1.114 29 Y HN 0.404 nan 8.280 nan 0.000 0.525 30 N N 0.409 119.092 118.700 -0.029 0.000 2.732 30 N HA 0.153 4.895 4.740 0.004 0.000 0.230 30 N C -3.296 172.090 175.510 -0.207 0.000 1.487 30 N CA -1.579 51.433 53.050 -0.063 0.000 0.765 30 N CB 0.827 39.302 38.487 -0.019 0.000 1.384 30 N HN -0.195 nan 8.380 nan 0.000 0.530 31 P HA 0.125 nan 4.420 nan 0.000 0.275 31 P C 0.955 178.134 177.300 -0.201 0.000 1.228 31 P CA -0.100 62.702 63.100 -0.496 0.000 0.786 31 P CB 1.198 32.534 31.700 -0.607 0.000 0.927 32 S N 1.954 117.552 115.700 -0.170 0.000 2.374 32 S HA -0.243 4.229 4.470 0.004 0.000 0.227 32 S C 1.347 175.947 174.600 -0.001 0.000 1.037 32 S CA 1.618 59.780 58.200 -0.063 0.000 1.024 32 S CB -1.072 62.102 63.200 -0.045 0.000 0.861 32 S HN 0.528 nan 8.310 nan 0.000 0.456 33 N N 0.640 119.362 118.700 0.036 0.000 2.346 33 N HA 0.196 4.939 4.740 0.004 0.000 0.225 33 N C 0.923 176.487 175.510 0.090 0.000 1.144 33 N CA -0.151 52.941 53.050 0.070 0.000 0.837 33 N CB -0.353 38.193 38.487 0.098 0.000 1.069 33 N HN 0.343 nan 8.380 nan 0.000 0.487 34 L N 0.389 121.660 121.223 0.080 0.000 2.127 34 L HA -0.134 4.209 4.340 0.004 0.000 0.211 34 L C 2.123 179.088 176.870 0.158 0.000 1.089 34 L CA 1.788 56.704 54.840 0.128 0.000 0.757 34 L CB -1.005 41.124 42.059 0.116 0.000 0.899 34 L HN 0.355 nan 8.230 nan 0.000 0.434 35 S N -1.068 114.704 115.700 0.120 0.000 2.442 35 S HA -0.090 4.382 4.470 0.004 0.000 0.236 35 S C 1.986 176.669 174.600 0.138 0.000 1.007 35 S CA 0.703 58.977 58.200 0.123 0.000 0.965 35 S CB -0.805 62.444 63.200 0.081 0.000 0.773 35 S HN 0.473 nan 8.310 nan 0.000 0.504 36 A N 1.216 124.113 122.820 0.128 0.000 2.167 36 A HA 0.544 4.867 4.320 0.004 0.000 0.214 36 A C 1.271 178.942 177.584 0.144 0.000 1.151 36 A CA 0.542 52.653 52.037 0.122 0.000 0.735 36 A CB -0.908 18.152 19.000 0.100 0.000 0.802 36 A HN 1.619 nan 8.150 nan 0.000 0.467 37 G N -2.693 106.212 108.800 0.174 0.000 2.525 37 G HA2 0.115 4.078 3.960 0.004 0.000 0.685 37 G HA3 0.115 4.078 3.960 0.004 0.000 0.685 37 G C 0.377 175.326 174.900 0.083 0.000 1.285 37 G CA -0.135 45.028 45.100 0.106 0.000 0.849 37 G HN 0.876 nan 8.290 nan 0.000 0.653 38 V N 0.812 120.717 119.914 -0.014 0.000 2.379 38 V HA -0.075 4.048 4.120 0.004 0.000 0.245 38 V C 2.645 178.853 176.094 0.190 0.000 1.044 38 V CA 3.224 65.623 62.300 0.165 0.000 1.036 38 V CB -0.300 31.640 31.823 0.196 0.000 0.664 38 V HN 0.782 nan 8.190 nan 0.000 0.453 39 Q N 0.190 119.981 119.800 -0.016 0.000 2.084 39 Q HA -0.225 4.117 4.340 0.004 0.000 0.202 39 Q C 2.063 178.103 176.000 0.067 0.000 0.978 39 Q CA 2.270 58.046 55.803 -0.045 0.000 0.844 39 Q CB -0.350 28.268 28.738 -0.200 0.000 0.898 39 Q HN 0.699 nan 8.270 nan 0.000 0.426 40 E N 0.352 120.591 120.200 0.065 0.000 2.085 40 E HA -0.202 4.151 4.350 0.004 0.000 0.194 40 E C 1.841 178.524 176.600 0.138 0.000 0.994 40 E CA 1.392 57.843 56.400 0.085 0.000 0.801 40 E CB -0.394 29.355 29.700 0.082 0.000 0.743 40 E HN 0.425 nan 8.360 nan 0.000 0.453 41 A N -0.091 122.848 122.820 0.198 0.000 1.902 41 A HA -0.166 4.157 4.320 0.004 0.000 0.217 41 A C 1.829 179.576 177.584 0.271 0.000 1.181 41 A CA 1.346 53.514 52.037 0.219 0.000 0.623 41 A CB -0.995 18.131 19.000 0.211 0.000 0.818 41 A HN 0.370 nan 8.150 nan 0.000 0.443 42 W N -0.317 121.064 121.300 0.136 0.000 2.388 42 W HA 0.077 4.739 4.660 0.003 0.000 0.294 42 W C 2.649 179.085 176.519 -0.140 0.000 1.212 42 W CA 1.180 58.533 57.345 0.014 0.000 1.271 42 W CB -0.337 29.101 29.460 -0.036 0.000 1.126 42 W HN 0.360 nan 8.180 nan 0.000 0.535 43 A N 0.461 123.357 122.820 0.126 0.000 2.125 43 A HA -0.130 4.193 4.320 0.004 0.000 0.219 43 A C 2.025 179.593 177.584 -0.026 0.000 1.156 43 A CA 1.795 53.839 52.037 0.012 0.000 0.671 43 A CB -1.281 17.723 19.000 0.006 0.000 0.794 43 A HN 0.291 nan 8.150 nan 0.000 0.459 44 V N -1.998 117.922 119.914 0.010 0.000 2.568 44 V HA -0.221 3.902 4.120 0.004 0.000 0.253 44 V C 1.983 177.997 176.094 -0.134 0.000 1.072 44 V CA 2.070 64.383 62.300 0.022 0.000 1.084 44 V CB -0.924 30.994 31.823 0.159 0.000 0.676 44 V HN 0.467 nan 8.190 nan 0.000 0.469 45 L N -0.349 120.679 121.223 -0.325 0.000 2.456 45 L HA -0.026 4.317 4.340 0.004 0.000 0.224 45 L C 2.448 179.110 176.870 -0.348 0.000 1.148 45 L CA 1.249 55.751 54.840 -0.564 0.000 0.825 45 L CB -0.391 41.283 42.059 -0.641 0.000 0.937 45 L HN 0.442 nan 8.230 nan 0.000 0.450 46 Q N -0.783 118.896 119.800 -0.202 0.000 2.179 46 Q HA 0.139 4.481 4.340 0.004 0.000 0.213 46 Q C -0.093 175.853 176.000 -0.089 0.000 0.833 46 Q CA -0.188 55.532 55.803 -0.139 0.000 0.990 46 Q CB 0.666 29.338 28.738 -0.111 0.000 1.132 46 Q HN 0.440 nan 8.270 nan 0.000 0.493 47 E N 0.500 120.658 120.200 -0.071 0.000 2.392 47 E HA -0.006 4.346 4.350 0.004 0.000 0.259 47 E C 0.926 177.516 176.600 -0.016 0.000 1.108 47 E CA 0.296 56.684 56.400 -0.020 0.000 0.916 47 E CB 0.862 30.578 29.700 0.026 0.000 0.989 47 E HN 0.189 nan 8.360 nan 0.000 0.432 48 S N 2.133 117.832 115.700 -0.002 0.000 2.368 48 S HA -0.296 4.177 4.470 0.004 0.000 0.226 48 S C 1.214 175.816 174.600 0.003 0.000 1.044 48 S CA 1.964 60.161 58.200 -0.004 0.000 1.062 48 S CB -0.422 62.779 63.200 0.002 0.000 0.931 48 S HN 0.523 nan 8.310 nan 0.000 0.440 49 N N 0.858 119.573 118.700 0.025 0.000 2.449 49 N HA 0.222 4.965 4.740 0.004 0.000 0.191 49 N C -0.848 174.693 175.510 0.052 0.000 1.161 49 N CA -0.041 53.033 53.050 0.039 0.000 0.863 49 N CB 0.222 38.741 38.487 0.054 0.000 0.980 49 N HN 0.225 nan 8.380 nan 0.000 0.458 50 V N 3.021 122.948 119.914 0.022 0.000 2.461 50 V HA 0.211 4.333 4.120 0.004 0.000 0.275 50 V C -1.621 174.449 176.094 -0.039 0.000 1.047 50 V CA -1.537 60.755 62.300 -0.013 0.000 0.955 50 V CB 0.708 32.441 31.823 -0.150 0.000 0.988 50 V HN 0.096 nan 8.190 nan 0.000 0.471 51 P HA 0.225 nan 4.420 nan 0.000 0.274 51 P C 0.097 177.359 177.300 -0.063 0.000 1.256 51 P CA -0.375 62.718 63.100 -0.012 0.000 0.795 51 P CB 0.961 32.686 31.700 0.042 0.000 1.038 52 D N -0.898 119.456 120.400 -0.076 0.000 2.264 52 D HA -0.013 4.629 4.640 0.004 0.000 0.208 52 D C 0.391 176.623 176.300 -0.112 0.000 0.966 52 D CA 1.354 55.277 54.000 -0.127 0.000 0.864 52 D CB -0.155 40.532 40.800 -0.189 0.000 0.933 52 D HN 0.090 nan 8.370 nan 0.000 0.499 53 L N 0.446 121.639 121.223 -0.049 0.000 2.476 53 L HA 0.366 4.709 4.340 0.004 0.000 0.269 53 L C -0.911 176.052 176.870 0.154 0.000 0.965 53 L CA -0.977 53.884 54.840 0.034 0.000 0.845 53 L CB 1.963 44.016 42.059 -0.011 0.000 1.259 53 L HN -0.148 nan 8.230 nan 0.000 0.403 54 V N 1.380 121.435 119.914 0.235 0.000 3.074 54 V HA 0.687 4.809 4.120 0.004 0.000 0.314 54 V C -1.381 174.972 176.094 0.431 0.000 1.117 54 V CA -0.770 61.696 62.300 0.277 0.000 1.014 54 V CB 2.123 34.005 31.823 0.100 0.000 1.057 54 V HN 0.938 nan 8.190 nan 0.000 0.438 55 W N 1.800 123.123 121.300 0.039 0.000 2.587 55 W HA 0.663 5.326 4.660 0.005 0.000 0.324 55 W C -0.919 175.483 176.519 -0.194 0.000 1.040 55 W CA -0.229 56.955 57.345 -0.268 0.000 1.222 55 W CB 2.048 31.150 29.460 -0.597 0.000 1.381 55 W HN 0.876 nan 8.180 nan 0.000 0.483 56 T N 4.999 119.112 114.554 -0.735 0.000 2.859 56 T HA 0.373 4.725 4.350 0.004 0.000 0.281 56 T C 0.937 175.178 174.700 -0.765 0.000 1.005 56 T CA -0.435 61.341 62.100 -0.540 0.000 1.025 56 T CB 1.146 69.750 68.868 -0.441 0.000 0.977 56 T HN 0.626 nan 8.240 nan 0.000 0.458 57 R N 1.966 122.304 120.500 -0.270 0.000 2.310 57 R HA 0.193 4.536 4.340 0.004 0.000 0.202 57 R C 0.545 176.765 176.300 -0.134 0.000 0.933 57 R CA -0.204 55.828 56.100 -0.114 0.000 1.054 57 R CB -0.316 30.012 30.300 0.046 0.000 0.985 57 R HN 0.546 nan 8.270 nan 0.000 0.489 58 C N 1.804 120.994 119.300 -0.183 0.000 2.656 58 C HA 0.106 4.568 4.460 0.004 0.000 0.391 58 C C 0.924 175.890 174.990 -0.041 0.000 1.300 58 C CA -0.688 58.271 59.018 -0.098 0.000 2.302 58 C CB 0.269 27.951 27.740 -0.097 0.000 2.655 58 C HN 0.641 nan 8.230 nan 0.000 0.656 59 N N 0.800 119.518 118.700 0.031 0.000 2.721 59 N HA -0.207 4.536 4.740 0.004 0.000 0.249 59 N C 0.870 176.432 175.510 0.085 0.000 1.072 59 N CA 1.516 54.623 53.050 0.096 0.000 0.710 59 N CB -1.282 37.325 38.487 0.201 0.000 0.993 59 N HN 1.418 nan 8.380 nan 0.000 0.547 60 G N -1.544 107.280 108.800 0.041 0.000 2.225 60 G HA2 0.033 3.996 3.960 0.004 0.000 0.254 60 G HA3 0.033 3.996 3.960 0.004 0.000 0.254 60 G C 0.462 175.381 174.900 0.031 0.000 0.988 60 G CA 0.695 45.823 45.100 0.047 0.000 0.625 60 G HN 1.645 nan 8.290 nan 0.000 0.527 61 G N -0.773 107.969 108.800 -0.096 0.000 3.338 61 G HA2 0.586 4.549 3.960 0.004 0.000 0.686 61 G HA3 0.586 4.549 3.960 0.004 0.000 0.686 61 G C -0.570 173.850 174.900 -0.800 0.000 1.053 61 G CA 0.552 45.401 45.100 -0.419 0.000 0.852 61 G HN 2.770 nan 8.290 nan 0.000 0.545 62 H N -1.474 116.637 119.070 -1.598 0.000 3.003 62 H HA 0.678 5.237 4.556 0.005 0.000 0.327 62 H C -0.497 174.151 175.328 -1.133 0.000 1.353 62 H CA -1.655 53.662 56.048 -1.217 0.000 1.142 62 H CB 0.255 29.766 29.762 -0.419 0.000 1.864 62 H HN 0.633 nan 8.280 nan 0.000 0.529 63 W N 1.031 122.242 121.300 -0.148 0.000 2.161 63 W HA 0.539 5.202 4.660 0.004 0.000 0.344 63 W C -0.241 176.328 176.519 0.084 0.000 1.262 63 W CA -0.477 56.914 57.345 0.077 0.000 1.270 63 W CB 0.656 30.267 29.460 0.252 0.000 1.126 63 W HN 0.425 nan 8.180 nan 0.000 0.598 64 I N 2.563 123.312 120.570 0.299 0.000 2.478 64 I HA 0.378 4.551 4.170 0.004 0.000 0.287 64 I C -0.161 176.010 176.117 0.090 0.000 1.042 64 I CA -1.205 60.187 61.300 0.154 0.000 1.067 64 I CB 1.364 39.368 38.000 0.007 0.000 1.233 64 I HN 0.438 nan 8.210 nan 0.000 0.431 65 A N 3.381 126.223 122.820 0.036 0.000 2.409 65 A HA 0.471 4.793 4.320 0.004 0.000 0.267 65 A C 1.008 178.542 177.584 -0.083 0.000 1.127 65 A CA -0.025 51.990 52.037 -0.036 0.000 0.795 65 A CB 0.156 19.111 19.000 -0.075 0.000 1.061 65 A HN 0.875 nan 8.150 nan 0.000 0.502 66 T N -0.162 114.319 114.554 -0.122 0.000 3.022 66 T HA 0.240 4.593 4.350 0.004 0.000 0.250 66 T C 0.647 175.264 174.700 -0.138 0.000 1.060 66 T CA -0.029 61.977 62.100 -0.156 0.000 1.013 66 T CB 0.108 68.848 68.868 -0.213 0.000 0.982 66 T HN 0.534 nan 8.240 nan 0.000 0.508 67 R N 0.285 120.703 120.500 -0.135 0.000 2.740 67 R HA 0.582 4.925 4.340 0.004 0.000 0.282 67 R C 1.461 177.688 176.300 -0.121 0.000 0.969 67 R CA -0.294 55.729 56.100 -0.128 0.000 0.918 67 R CB 1.255 31.472 30.300 -0.138 0.000 1.175 67 R HN 0.218 nan 8.270 nan 0.000 0.464 68 G N 1.044 109.781 108.800 -0.105 0.000 2.469 68 G HA2 -0.319 3.643 3.960 0.004 0.000 0.220 68 G HA3 -0.319 3.643 3.960 0.004 0.000 0.220 68 G C 1.034 175.868 174.900 -0.109 0.000 1.136 68 G CA 0.620 45.659 45.100 -0.101 0.000 0.759 68 G HN 0.601 nan 8.290 nan 0.000 0.562 69 Q N -0.541 119.195 119.800 -0.106 0.000 2.084 69 Q HA -0.078 4.265 4.340 0.004 0.000 0.202 69 Q C 2.526 178.467 176.000 -0.097 0.000 0.978 69 Q CA 1.093 56.843 55.803 -0.088 0.000 0.844 69 Q CB -0.138 28.556 28.738 -0.073 0.000 0.898 69 Q HN 0.433 nan 8.270 nan 0.000 0.426 70 L N 0.300 121.414 121.223 -0.181 0.000 2.109 70 L HA -0.109 4.234 4.340 0.004 0.000 0.207 70 L C 2.233 179.069 176.870 -0.057 0.000 1.086 70 L CA 1.032 55.770 54.840 -0.170 0.000 0.760 70 L CB -0.356 41.512 42.059 -0.319 0.000 0.910 70 L HN 0.229 nan 8.230 nan 0.000 0.437 71 I N -0.846 119.660 120.570 -0.107 0.000 2.163 71 I HA -0.337 3.836 4.170 0.004 0.000 0.243 71 I C 2.642 178.732 176.117 -0.045 0.000 1.085 71 I CA 1.314 62.545 61.300 -0.115 0.000 1.347 71 I CB -0.256 37.717 38.000 -0.045 0.000 1.044 71 I HN 0.194 nan 8.210 nan 0.000 0.408 72 R N 0.523 120.976 120.500 -0.077 0.000 2.073 72 R HA -0.169 4.174 4.340 0.004 0.000 0.234 72 R C 2.242 178.606 176.300 0.106 0.000 1.134 72 R CA 1.518 57.522 56.100 -0.160 0.000 0.952 72 R CB -0.348 29.717 30.300 -0.391 0.000 0.850 72 R HN 0.411 nan 8.270 nan 0.000 0.433 73 E N 0.349 120.618 120.200 0.115 0.000 2.085 73 E HA -0.213 4.140 4.350 0.004 0.000 0.194 73 E C 2.018 178.731 176.600 0.189 0.000 0.994 73 E CA 1.330 57.872 56.400 0.237 0.000 0.801 73 E CB -0.112 29.809 29.700 0.368 0.000 0.743 73 E HN 0.390 nan 8.360 nan 0.000 0.453 74 A N 0.286 123.062 122.820 -0.074 0.000 1.930 74 A HA -0.154 4.168 4.320 0.004 0.000 0.217 74 A C 1.728 179.157 177.584 -0.259 0.000 1.175 74 A CA 1.014 52.676 52.037 -0.625 0.000 0.627 74 A CB -0.571 17.584 19.000 -1.409 0.000 0.815 74 A HN 0.245 nan 8.150 nan 0.000 0.443 75 Y N 0.493 120.801 120.300 0.012 0.000 2.421 75 Y HA -0.082 4.471 4.550 0.004 0.000 0.292 75 Y C 2.284 178.333 175.900 0.248 0.000 1.136 75 Y CA 1.313 59.506 58.100 0.155 0.000 1.255 75 Y CB -0.255 38.333 38.460 0.214 0.000 0.991 75 Y HN 0.482 nan 8.280 nan 0.000 0.552 76 E N -0.826 119.612 120.200 0.397 0.000 2.158 76 E HA -0.128 4.224 4.350 0.004 0.000 0.191 76 E C 0.401 177.155 176.600 0.256 0.000 0.982 76 E CA 0.831 57.419 56.400 0.313 0.000 0.823 76 E CB 0.087 29.953 29.700 0.277 0.000 0.766 76 E HN 0.127 nan 8.360 nan 0.000 0.468 77 D N 0.128 120.681 120.400 0.254 0.000 2.564 77 D HA -0.012 4.631 4.640 0.004 0.000 0.226 77 D C 0.283 176.667 176.300 0.140 0.000 1.149 77 D CA -0.463 53.620 54.000 0.138 0.000 0.994 77 D CB -0.089 40.885 40.800 0.290 0.000 1.029 77 D HN 0.178 nan 8.370 nan 0.000 0.517 78 Y N 0.956 121.342 120.300 0.143 0.000 2.509 78 Y HA 0.152 4.705 4.550 0.004 0.000 0.293 78 Y C 1.863 177.763 175.900 -0.001 0.000 1.133 78 Y CA 0.199 58.373 58.100 0.124 0.000 1.283 78 Y CB -0.325 38.218 38.460 0.138 0.000 1.001 78 Y HN 0.049 nan 8.280 nan 0.000 0.555 79 R N -0.106 120.136 120.500 -0.430 0.000 2.096 79 R HA -0.113 4.230 4.340 0.004 0.000 0.235 79 R C 1.355 177.352 176.300 -0.505 0.000 1.127 79 R CA 2.052 57.891 56.100 -0.435 0.000 0.968 79 R CB -0.415 29.524 30.300 -0.602 0.000 0.861 79 R HN 0.592 nan 8.270 nan 0.000 0.440 80 H N -2.092 116.726 119.070 -0.420 0.000 2.476 80 H HA 0.111 4.670 4.556 0.004 0.000 0.292 80 H C -0.208 174.710 175.328 -0.684 0.000 1.019 80 H CA 0.220 55.836 56.048 -0.720 0.000 1.330 80 H CB 0.461 29.415 29.762 -1.346 0.000 1.451 80 H HN -0.036 nan 8.280 nan 0.000 0.535 81 F N 1.183 121.123 119.950 -0.016 0.000 2.307 81 F HA 0.296 4.825 4.527 0.004 0.000 0.369 81 F C 0.219 176.053 175.800 0.056 0.000 1.076 81 F CA -0.723 57.271 58.000 -0.010 0.000 1.149 81 F CB 1.205 40.156 39.000 -0.082 0.000 1.410 81 F HN -0.095 nan 8.300 nan 0.000 0.481 82 S N 0.953 116.758 115.700 0.175 0.000 2.562 82 S HA 0.250 4.723 4.470 0.004 0.000 0.275 82 S C 1.055 175.729 174.600 0.124 0.000 1.281 82 S CA -0.330 57.963 58.200 0.155 0.000 1.045 82 S CB 0.826 64.085 63.200 0.098 0.000 0.962 82 S HN 0.616 nan 8.310 nan 0.000 0.503 83 S N 2.614 118.375 115.700 0.101 0.000 2.634 83 S HA 0.134 4.607 4.470 0.004 0.000 0.221 83 S C 1.199 175.792 174.600 -0.011 0.000 0.952 83 S CA 0.091 58.286 58.200 -0.009 0.000 0.930 83 S CB -0.149 62.944 63.200 -0.178 0.000 0.780 83 S HN 0.863 nan 8.310 nan 0.000 0.498 84 E N 0.341 120.565 120.200 0.040 0.000 2.153 84 E HA -0.116 4.237 4.350 0.004 0.000 0.194 84 E C -0.421 176.186 176.600 0.012 0.000 0.988 84 E CA 0.908 57.333 56.400 0.042 0.000 0.811 84 E CB 0.081 29.813 29.700 0.052 0.000 0.746 84 E HN 0.593 nan 8.360 nan 0.000 0.466 85 C N 1.622 120.915 119.300 -0.011 0.000 3.002 85 C HA 0.320 4.783 4.460 0.004 0.000 0.248 85 C C -1.904 173.042 174.990 -0.074 0.000 1.153 85 C CA -1.085 57.908 59.018 -0.041 0.000 1.502 85 C CB 1.019 28.763 27.740 0.006 0.000 1.805 85 C HN 0.365 nan 8.230 nan 0.000 0.450 86 P HA 0.142 nan 4.420 nan 0.000 0.257 86 P C -0.046 177.297 177.300 0.071 0.000 1.241 86 P CA 0.510 63.528 63.100 -0.137 0.000 0.816 86 P CB 0.442 31.942 31.700 -0.335 0.000 1.150 87 F N 0.394 120.146 119.950 -0.331 0.000 2.470 87 F HA 0.394 4.923 4.527 0.003 0.000 0.329 87 F C 0.972 176.668 175.800 -0.173 0.000 1.072 87 F CA -2.301 55.549 58.000 -0.251 0.000 0.989 87 F CB 0.864 39.670 39.000 -0.323 0.000 1.193 87 F HN -0.295 nan 8.300 nan 0.000 0.481 88 I N 4.436 125.011 120.570 0.008 0.000 2.437 88 I HA 0.303 4.475 4.170 0.004 0.000 0.298 88 I C -2.055 174.157 176.117 0.158 0.000 0.984 88 I CA -2.381 58.904 61.300 -0.026 0.000 1.214 88 I CB 1.465 39.298 38.000 -0.278 0.000 1.365 88 I HN 0.275 nan 8.210 nan 0.000 0.469 89 P HA 0.228 nan 4.420 nan 0.000 0.275 89 P C 0.655 177.979 177.300 0.041 0.000 1.266 89 P CA -0.492 62.650 63.100 0.070 0.000 0.793 89 P CB 1.140 32.879 31.700 0.065 0.000 1.074 90 R N 0.730 121.254 120.500 0.039 0.000 2.103 90 R HA -0.178 4.165 4.340 0.004 0.000 0.242 90 R C 2.122 178.439 176.300 0.028 0.000 1.142 90 R CA 1.972 58.094 56.100 0.036 0.000 0.960 90 R CB -0.316 30.016 30.300 0.054 0.000 0.858 90 R HN 0.546 nan 8.270 nan 0.000 0.439 91 E N 0.149 120.372 120.200 0.037 0.000 2.153 91 E HA -0.187 4.166 4.350 0.004 0.000 0.194 91 E C 1.681 178.304 176.600 0.038 0.000 0.988 91 E CA 1.359 57.785 56.400 0.043 0.000 0.811 91 E CB -0.287 29.445 29.700 0.053 0.000 0.746 91 E HN 0.451 nan 8.360 nan 0.000 0.466 92 A N 1.931 124.756 122.820 0.010 0.000 1.872 92 A HA 0.059 4.381 4.320 0.004 0.000 0.214 92 A C 2.601 179.987 177.584 -0.330 0.000 1.187 92 A CA 1.639 53.588 52.037 -0.147 0.000 0.614 92 A CB -1.238 17.707 19.000 -0.091 0.000 0.826 92 A HN 0.405 nan 8.150 nan 0.000 0.442 93 G N -0.417 108.294 108.800 -0.148 0.000 2.422 93 G HA2 -0.212 3.751 3.960 0.004 0.000 0.218 93 G HA3 -0.212 3.751 3.960 0.004 0.000 0.218 93 G C 1.420 176.273 174.900 -0.077 0.000 1.146 93 G CA 1.043 46.060 45.100 -0.138 0.000 0.769 93 G HN 0.653 nan 8.290 nan 0.000 0.547 94 E N 0.430 120.613 120.200 -0.028 0.000 2.077 94 E HA -0.024 4.329 4.350 0.004 0.000 0.193 94 E C 2.905 179.515 176.600 0.018 0.000 0.989 94 E CA 0.787 57.192 56.400 0.007 0.000 0.800 94 E CB -0.170 29.544 29.700 0.024 0.000 0.746 94 E HN 0.411 nan 8.360 nan 0.000 0.452 95 A N 0.826 123.663 122.820 0.029 0.000 2.015 95 A HA -0.147 4.176 4.320 0.004 0.000 0.219 95 A C 0.836 178.462 177.584 0.070 0.000 1.163 95 A CA 0.401 52.487 52.037 0.081 0.000 0.646 95 A CB -0.503 18.621 19.000 0.206 0.000 0.806 95 A HN 0.323 nan 8.150 nan 0.000 0.448 96 Y N 2.183 122.369 120.300 -0.190 0.000 2.650 96 Y HA 0.214 4.768 4.550 0.006 0.000 0.331 96 Y C 0.353 176.124 175.900 -0.216 0.000 1.165 96 Y CA -0.132 57.791 58.100 -0.295 0.000 1.473 96 Y CB 0.510 38.581 38.460 -0.648 0.000 1.224 96 Y HN 0.448 nan 8.280 nan 0.000 0.533 97 D N 3.932 124.085 120.400 -0.411 0.000 2.594 97 D HA 0.021 4.664 4.640 0.004 0.000 0.256 97 D C -0.557 175.618 176.300 -0.208 0.000 1.393 97 D CA -0.369 53.529 54.000 -0.170 0.000 0.797 97 D CB -1.052 39.700 40.800 -0.079 0.000 1.110 97 D HN 0.201 nan 8.370 nan 0.000 0.495 98 F N 1.259 120.986 119.950 -0.371 0.000 2.628 98 F HA 0.199 4.727 4.527 0.003 0.000 0.362 98 F C 1.244 177.010 175.800 -0.056 0.000 1.148 98 F CA 0.012 57.882 58.000 -0.216 0.000 1.352 98 F CB 0.398 39.186 39.000 -0.354 0.000 1.081 98 F HN -0.105 nan 8.300 nan 0.000 0.605 99 I N 4.286 124.952 120.570 0.160 0.000 2.474 99 I HA 0.223 4.396 4.170 0.004 0.000 0.294 99 I C -1.791 174.372 176.117 0.078 0.000 1.005 99 I CA -1.807 59.489 61.300 -0.008 0.000 1.113 99 I CB 2.306 40.122 38.000 -0.307 0.000 1.289 99 I HN 0.360 nan 8.210 nan 0.000 0.436 100 P HA 0.053 nan 4.420 nan 0.000 0.251 100 P C 1.101 178.565 177.300 0.273 0.000 1.223 100 P CA 0.473 63.660 63.100 0.145 0.000 0.796 100 P CB 0.176 31.986 31.700 0.183 0.000 1.068 101 T N -0.493 114.254 114.554 0.323 0.000 2.833 101 T HA -0.120 4.233 4.350 0.004 0.000 0.269 101 T C 1.748 176.581 174.700 0.222 0.000 1.054 101 T CA 1.915 64.208 62.100 0.322 0.000 1.135 101 T CB -0.731 68.335 68.868 0.330 0.000 0.869 101 T HN 0.268 nan 8.240 nan 0.000 0.466 102 S N 0.261 116.147 115.700 0.310 0.000 2.607 102 S HA 0.241 4.714 4.470 0.004 0.000 0.224 102 S C 0.541 175.227 174.600 0.144 0.000 0.969 102 S CA -0.173 58.154 58.200 0.212 0.000 0.927 102 S CB -0.584 62.768 63.200 0.253 0.000 0.772 102 S HN 0.366 nan 8.310 nan 0.000 0.533 103 M N 1.948 121.662 119.600 0.190 0.000 2.508 103 M HA 0.494 4.976 4.480 0.004 0.000 0.327 103 M C -1.033 175.399 176.300 0.220 0.000 1.160 103 M CA -0.646 54.750 55.300 0.161 0.000 0.980 103 M CB 1.520 34.194 32.600 0.122 0.000 1.693 103 M HN 0.021 nan 8.290 nan 0.000 0.452 104 D N 2.126 122.605 120.400 0.132 0.000 2.272 104 D HA 0.464 5.106 4.640 0.004 0.000 0.247 104 D C -2.470 173.777 176.300 -0.090 0.000 0.990 104 D CA -1.294 52.742 54.000 0.060 0.000 0.931 104 D CB 1.263 42.126 40.800 0.104 0.000 1.195 104 D HN 0.143 nan 8.370 nan 0.000 0.477 105 P HA 0.030 nan 4.420 nan 0.000 0.266 105 P C -1.929 175.302 177.300 -0.115 0.000 1.193 105 P CA -0.607 62.289 63.100 -0.340 0.000 0.770 105 P CB 0.079 31.310 31.700 -0.782 0.000 0.836 106 P HA 0.097 nan 4.420 nan 0.000 0.258 106 P C 0.280 177.573 177.300 -0.012 0.000 1.416 106 P CA 0.585 63.665 63.100 -0.034 0.000 0.927 106 P CB 0.406 32.108 31.700 0.003 0.000 1.444 107 E N -0.529 119.682 120.200 0.019 0.000 2.489 107 E HA 0.010 4.362 4.350 0.004 0.000 0.204 107 E C 1.727 178.433 176.600 0.177 0.000 1.006 107 E CA 0.160 56.614 56.400 0.090 0.000 0.936 107 E CB 0.236 30.011 29.700 0.124 0.000 1.002 107 E HN 0.408 nan 8.360 nan 0.000 0.488 108 Q N 1.137 120.992 119.800 0.093 0.000 2.061 108 Q HA -0.025 4.318 4.340 0.004 0.000 0.195 108 Q C 1.776 177.846 176.000 0.117 0.000 0.967 108 Q CA 0.747 56.628 55.803 0.130 0.000 0.829 108 Q CB 0.160 28.872 28.738 -0.043 0.000 0.900 108 Q HN 0.098 nan 8.270 nan 0.000 0.450 109 R N 0.725 121.214 120.500 -0.018 0.000 2.148 109 R HA -0.153 4.189 4.340 0.004 0.000 0.227 109 R C 2.512 178.788 176.300 -0.039 0.000 1.103 109 R CA 1.478 57.554 56.100 -0.040 0.000 0.983 109 R CB -0.240 30.013 30.300 -0.080 0.000 0.874 109 R HN 0.521 nan 8.270 nan 0.000 0.451 110 Q N 0.025 119.765 119.800 -0.100 0.000 2.197 110 Q HA -0.190 4.153 4.340 0.004 0.000 0.207 110 Q C 1.202 177.028 176.000 -0.289 0.000 0.984 110 Q CA 1.626 57.288 55.803 -0.235 0.000 0.869 110 Q CB -0.376 28.140 28.738 -0.369 0.000 0.906 110 Q HN 0.316 nan 8.270 nan 0.000 0.426 111 F N 0.911 120.855 119.950 -0.010 0.000 2.367 111 F HA 0.137 4.668 4.527 0.006 0.000 0.298 111 F C 2.382 178.185 175.800 0.006 0.000 1.094 111 F CA 0.586 58.590 58.000 0.006 0.000 1.409 111 F CB -0.036 38.979 39.000 0.025 0.000 1.064 111 F HN -0.054 nan 8.300 nan 0.000 0.528 112 R N 0.274 120.858 120.500 0.140 0.000 2.105 112 R HA -0.143 4.199 4.340 0.004 0.000 0.239 112 R C 2.441 178.769 176.300 0.046 0.000 1.135 112 R CA 1.194 57.342 56.100 0.080 0.000 0.967 112 R CB -0.734 29.584 30.300 0.029 0.000 0.861 112 R HN 0.285 nan 8.270 nan 0.000 0.442 113 A N 1.153 123.981 122.820 0.014 0.000 1.902 113 A HA -0.167 4.156 4.320 0.004 0.000 0.217 113 A C 2.064 179.654 177.584 0.011 0.000 1.181 113 A CA 1.074 53.109 52.037 -0.003 0.000 0.623 113 A CB -0.454 18.528 19.000 -0.030 0.000 0.818 113 A HN 0.216 nan 8.150 nan 0.000 0.443 114 L N -0.212 121.025 121.223 0.023 0.000 2.017 114 L HA -0.083 4.259 4.340 0.004 0.000 0.208 114 L C 2.747 179.651 176.870 0.056 0.000 1.073 114 L CA 2.191 57.055 54.840 0.039 0.000 0.745 114 L CB -0.840 41.258 42.059 0.064 0.000 0.894 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.634 122.234 122.820 0.080 0.000 1.940 115 A HA -0.231 4.092 4.320 0.004 0.000 0.219 115 A C 2.076 179.693 177.584 0.055 0.000 1.176 115 A CA 1.879 53.962 52.037 0.078 0.000 0.631 115 A CB -0.785 18.270 19.000 0.093 0.000 0.814 115 A HN 0.600 nan 8.150 nan 0.000 0.446 116 N N -0.283 118.442 118.700 0.042 0.000 2.289 116 N HA -0.144 4.598 4.740 0.004 0.000 0.184 116 N C 1.754 177.272 175.510 0.014 0.000 1.016 116 N CA 1.104 54.170 53.050 0.027 0.000 0.872 116 N CB -0.389 38.109 38.487 0.018 0.000 0.973 116 N HN 0.654 nan 8.380 nan 0.000 0.433 117 Q N 0.124 119.931 119.800 0.012 0.000 2.291 117 Q HA -0.086 4.257 4.340 0.004 0.000 0.206 117 Q C 1.695 177.694 176.000 -0.002 0.000 0.976 117 Q CA 1.128 56.931 55.803 0.000 0.000 0.875 117 Q CB 0.310 29.049 28.738 0.001 0.000 0.927 117 Q HN 0.399 nan 8.270 nan 0.000 0.450 118 V N -3.889 116.031 119.914 0.010 0.000 3.523 118 V HA 0.088 4.210 4.120 0.004 0.000 0.255 118 V C 1.362 177.459 176.094 0.005 0.000 1.226 118 V CA 0.515 62.814 62.300 -0.001 0.000 1.092 118 V CB 0.790 32.614 31.823 0.002 0.000 0.817 118 V HN 0.173 nan 8.190 nan 0.000 0.458 119 V N -2.095 117.837 119.914 0.030 0.000 3.398 119 V HA 0.724 4.847 4.120 0.004 0.000 0.298 119 V C 1.029 177.147 176.094 0.039 0.000 1.496 119 V CA 0.278 62.605 62.300 0.046 0.000 1.044 119 V CB -0.511 31.367 31.823 0.092 0.000 0.880 119 V HN 0.436 nan 8.190 nan 0.000 0.443 120 G N -0.234 108.578 108.800 0.020 0.000 2.621 120 G HA2 0.347 4.309 3.960 0.004 0.000 0.271 120 G HA3 0.347 4.309 3.960 0.004 0.000 0.271 120 G C 0.531 175.402 174.900 -0.049 0.000 1.236 120 G CA 0.119 45.225 45.100 0.010 0.000 0.958 120 G HN 0.160 nan 8.290 nan 0.000 0.512 121 M N 0.675 120.176 119.600 -0.166 0.000 2.089 121 M HA -0.070 4.412 4.480 0.004 0.000 0.257 121 M C -0.249 175.962 176.300 -0.149 0.000 1.071 121 M CA 2.136 57.259 55.300 -0.295 0.000 1.096 121 M CB -0.955 31.326 32.600 -0.531 0.000 1.330 121 M HN 0.339 nan 8.290 nan 0.000 0.403 122 P HA -0.100 nan 4.420 nan 0.000 0.217 122 P C 1.699 178.969 177.300 -0.050 0.000 1.150 122 P CA 1.246 64.303 63.100 -0.070 0.000 0.832 122 P CB -0.161 31.506 31.700 -0.056 0.000 0.787 123 V N -0.526 119.363 119.914 -0.043 0.000 2.358 123 V HA -0.180 3.943 4.120 0.004 0.000 0.246 123 V C 2.476 178.555 176.094 -0.026 0.000 1.047 123 V CA 1.601 63.882 62.300 -0.032 0.000 1.035 123 V CB -1.227 30.579 31.823 -0.028 0.000 0.658 123 V HN -0.040 nan 8.190 nan 0.000 0.452 124 V N 0.356 120.256 119.914 -0.022 0.000 2.332 124 V HA -0.284 3.838 4.120 0.004 0.000 0.248 124 V C 2.329 178.420 176.094 -0.005 0.000 1.055 124 V CA 2.252 64.550 62.300 -0.004 0.000 1.038 124 V CB -0.761 31.072 31.823 0.015 0.000 0.651 124 V HN 0.554 nan 8.190 nan 0.000 0.450 125 D N 0.120 120.506 120.400 -0.022 0.000 2.104 125 D HA -0.187 4.455 4.640 0.004 0.000 0.194 125 D C 2.232 178.527 176.300 -0.007 0.000 0.994 125 D CA 1.412 55.403 54.000 -0.015 0.000 0.830 125 D CB -0.377 40.405 40.800 -0.029 0.000 0.959 125 D HN 0.382 nan 8.370 nan 0.000 0.452 126 K N 1.138 121.530 120.400 -0.014 0.000 2.209 126 K HA -0.117 4.205 4.320 0.004 0.000 0.204 126 K C 1.888 178.483 176.600 -0.007 0.000 1.048 126 K CA 0.684 56.963 56.287 -0.012 0.000 0.940 126 K CB -0.294 32.194 32.500 -0.020 0.000 0.729 126 K HN 0.236 nan 8.250 nan 0.000 0.451 127 L N 0.664 121.883 121.223 -0.006 0.000 2.529 127 L HA 0.078 4.420 4.340 0.004 0.000 0.223 127 L C 2.369 179.250 176.870 0.018 0.000 1.113 127 L CA 0.185 55.024 54.840 -0.002 0.000 0.861 127 L CB -0.081 41.971 42.059 -0.013 0.000 1.012 127 L HN 0.252 nan 8.230 nan 0.000 0.461 128 E N 0.756 120.972 120.200 0.027 0.000 2.097 128 E HA -0.265 4.088 4.350 0.004 0.000 0.196 128 E C 1.708 178.344 176.600 0.060 0.000 1.000 128 E CA 1.672 58.102 56.400 0.049 0.000 0.804 128 E CB 0.205 29.932 29.700 0.045 0.000 0.740 128 E HN 0.425 nan 8.360 nan 0.000 0.454 129 N N 0.253 118.979 118.700 0.044 0.000 2.188 129 N HA -0.093 4.650 4.740 0.004 0.000 0.184 129 N C 1.727 177.270 175.510 0.055 0.000 1.018 129 N CA 0.939 54.017 53.050 0.047 0.000 0.858 129 N CB -0.209 38.297 38.487 0.032 0.000 0.989 129 N HN 0.160 nan 8.380 nan 0.000 0.426 130 R N 0.373 120.899 120.500 0.044 0.000 2.096 130 R HA 0.062 4.404 4.340 0.004 0.000 0.235 130 R C 2.158 178.504 176.300 0.077 0.000 1.127 130 R CA 0.806 56.933 56.100 0.045 0.000 0.968 130 R CB -0.259 30.052 30.300 0.019 0.000 0.861 130 R HN 0.243 nan 8.270 nan 0.000 0.440 131 I N 0.741 121.364 120.570 0.088 0.000 2.179 131 I HA -0.308 3.865 4.170 0.004 0.000 0.242 131 I C 2.383 178.675 176.117 0.293 0.000 1.088 131 I CA 1.470 62.869 61.300 0.165 0.000 1.357 131 I CB -0.290 37.785 38.000 0.126 0.000 1.051 131 I HN 0.223 nan 8.210 nan 0.000 0.409 132 Q N 0.514 120.432 119.800 0.197 0.000 2.061 132 Q HA -0.256 4.086 4.340 0.004 0.000 0.204 132 Q C 2.152 178.235 176.000 0.138 0.000 0.984 132 Q CA 1.741 57.644 55.803 0.165 0.000 0.846 132 Q CB -0.139 28.665 28.738 0.110 0.000 0.902 132 Q HN 0.514 nan 8.270 nan 0.000 0.421 133 E N 0.322 120.589 120.200 0.112 0.000 2.077 133 E HA -0.211 4.142 4.350 0.004 0.000 0.193 133 E C 1.925 178.589 176.600 0.106 0.000 0.989 133 E CA 0.949 57.401 56.400 0.087 0.000 0.800 133 E CB -0.097 29.641 29.700 0.063 0.000 0.746 133 E HN 0.166 nan 8.360 nan 0.000 0.452 134 L N 0.799 122.112 121.223 0.149 0.000 2.093 134 L HA -0.075 4.268 4.340 0.004 0.000 0.208 134 L C 2.140 179.128 176.870 0.196 0.000 1.085 134 L CA 1.892 56.834 54.840 0.170 0.000 0.755 134 L CB -0.614 41.557 42.059 0.188 0.000 0.904 134 L HN 0.037 nan 8.230 nan 0.000 0.435 135 A N -1.081 121.877 122.820 0.230 0.000 1.883 135 A HA -0.255 4.068 4.320 0.004 0.000 0.217 135 A C 2.399 180.053 177.584 0.118 0.000 1.186 135 A CA 1.987 54.071 52.037 0.078 0.000 0.624 135 A CB -1.517 17.452 19.000 -0.050 0.000 0.822 135 A HN 0.623 nan 8.150 nan 0.000 0.444 136 C N -1.362 117.987 119.300 0.081 0.000 2.429 136 C HA -0.049 4.414 4.460 0.004 0.000 0.277 136 C C 3.306 178.316 174.990 0.033 0.000 1.262 136 C CA 1.321 60.361 59.018 0.037 0.000 1.733 136 C CB -1.128 26.631 27.740 0.031 0.000 2.010 136 C HN 0.693 nan 8.230 nan 0.000 0.483 137 S N 0.369 116.103 115.700 0.056 0.000 2.353 137 S HA -0.126 4.347 4.470 0.004 0.000 0.222 137 S C 1.756 176.391 174.600 0.059 0.000 1.035 137 S CA 1.535 59.765 58.200 0.049 0.000 1.025 137 S CB -0.321 62.912 63.200 0.055 0.000 0.902 137 S HN 0.587 nan 8.310 nan 0.000 0.440 138 L N 0.680 121.960 121.223 0.096 0.000 2.046 138 L HA -0.077 4.265 4.340 0.004 0.000 0.208 138 L C 2.367 179.314 176.870 0.128 0.000 1.077 138 L CA 1.322 56.242 54.840 0.134 0.000 0.747 138 L CB -0.476 41.692 42.059 0.181 0.000 0.896 138 L HN 0.370 nan 8.230 nan 0.000 0.432 139 I N -0.666 119.954 120.570 0.084 0.000 2.353 139 I HA -0.220 3.952 4.170 0.004 0.000 0.248 139 I C 2.563 178.583 176.117 -0.162 0.000 1.119 139 I CA 0.787 62.011 61.300 -0.126 0.000 1.417 139 I CB -0.161 37.682 38.000 -0.261 0.000 1.078 139 I HN 0.214 nan 8.210 nan 0.000 0.421 140 E N 1.071 121.221 120.200 -0.083 0.000 2.110 140 E HA -0.173 4.180 4.350 0.004 0.000 0.193 140 E C 2.176 178.765 176.600 -0.019 0.000 0.988 140 E CA 1.596 57.958 56.400 -0.063 0.000 0.804 140 E CB -0.091 29.588 29.700 -0.035 0.000 0.745 140 E HN 0.263 nan 8.360 nan 0.000 0.458 141 S N -0.277 115.431 115.700 0.012 0.000 2.383 141 S HA -0.032 4.441 4.470 0.004 0.000 0.227 141 S C 1.832 176.470 174.600 0.063 0.000 1.026 141 S CA 0.933 59.155 58.200 0.037 0.000 0.981 141 S CB -0.183 63.046 63.200 0.048 0.000 0.818 141 S HN 0.268 nan 8.310 nan 0.000 0.472 142 L N 0.941 122.212 121.223 0.080 0.000 2.109 142 L HA 0.010 4.353 4.340 0.004 0.000 0.207 142 L C 2.640 179.676 176.870 0.277 0.000 1.086 142 L CA 0.796 55.745 54.840 0.182 0.000 0.760 142 L CB -0.436 41.760 42.059 0.228 0.000 0.910 142 L HN 0.244 nan 8.230 nan 0.000 0.437 143 R N 0.922 121.482 120.500 0.099 0.000 2.112 143 R HA -0.194 4.149 4.340 0.004 0.000 0.242 143 R C -0.569 175.925 176.300 0.324 0.000 1.137 143 R CA 2.290 58.457 56.100 0.112 0.000 0.944 143 R CB -1.254 28.984 30.300 -0.104 0.000 0.857 143 R HN 0.252 nan 8.270 nan 0.000 0.435 144 P HA -0.079 nan 4.420 nan 0.000 0.233 144 P C 0.337 177.679 177.300 0.071 0.000 1.167 144 P CA 1.145 64.315 63.100 0.116 0.000 0.770 144 P CB 0.015 31.748 31.700 0.055 0.000 0.837 145 Q N -0.514 119.326 119.800 0.066 0.000 2.297 145 Q HA 0.082 4.424 4.340 0.004 0.000 0.204 145 Q C 1.587 177.399 176.000 -0.313 0.000 0.962 145 Q CA 0.911 56.669 55.803 -0.075 0.000 0.879 145 Q CB -0.500 28.214 28.738 -0.040 0.000 0.947 145 Q HN 0.273 nan 8.270 nan 0.000 0.462 146 G N 1.617 110.046 108.800 -0.617 0.000 2.148 146 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 146 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 146 G C -0.083 173.845 174.900 -1.620 0.000 0.981 146 G CA 0.729 45.033 45.100 -1.328 0.000 0.670 146 G HN 0.472 nan 8.290 nan 0.000 0.528 147 Q N -1.748 117.142 119.800 -1.516 0.000 2.594 147 Q HA 0.594 4.936 4.340 0.004 0.000 0.278 147 Q C -0.427 175.379 176.000 -0.324 0.000 0.961 147 Q CA -0.752 54.554 55.803 -0.827 0.000 0.844 147 Q CB 1.315 29.830 28.738 -0.373 0.000 1.475 147 Q HN 1.416 nan 8.270 nan 0.000 0.389 148 C N -0.189 119.140 119.300 0.049 0.000 3.311 148 C HA 0.662 5.125 4.460 0.004 0.000 0.325 148 C C -1.414 173.700 174.990 0.205 0.000 1.352 148 C CA -0.835 58.319 59.018 0.227 0.000 1.308 148 C CB 1.639 29.671 27.740 0.487 0.000 1.619 148 C HN 0.889 nan 8.230 nan 0.000 0.469 149 N N 1.396 120.193 118.700 0.162 0.000 2.558 149 N HA 0.226 4.969 4.740 0.004 0.000 0.233 149 N C 0.138 175.746 175.510 0.164 0.000 1.038 149 N CA -0.286 52.846 53.050 0.136 0.000 0.934 149 N CB 0.821 39.352 38.487 0.075 0.000 1.175 149 N HN 0.790 nan 8.380 nan 0.000 0.512 150 F N 2.830 122.819 119.950 0.065 0.000 2.171 150 F HA -0.235 4.295 4.527 0.005 0.000 0.300 150 F C 2.504 178.337 175.800 0.055 0.000 1.090 150 F CA 1.677 59.705 58.000 0.047 0.000 1.293 150 F CB -0.116 38.832 39.000 -0.086 0.000 1.013 150 F HN 0.411 nan 8.300 nan 0.000 0.486 151 T N -2.006 112.569 114.554 0.035 0.000 2.708 151 T HA -0.223 4.130 4.350 0.004 0.000 0.266 151 T C 1.667 176.315 174.700 -0.087 0.000 1.037 151 T CA 1.788 63.862 62.100 -0.044 0.000 1.146 151 T CB -0.685 68.184 68.868 0.003 0.000 0.865 151 T HN 0.518 nan 8.240 nan 0.000 0.435 152 E N 0.956 121.134 120.200 -0.037 0.000 2.170 152 E HA -0.018 4.335 4.350 0.004 0.000 0.191 152 E C 1.799 178.382 176.600 -0.028 0.000 0.981 152 E CA 0.928 57.313 56.400 -0.024 0.000 0.830 152 E CB 0.006 29.710 29.700 0.005 0.000 0.775 152 E HN 0.506 nan 8.360 nan 0.000 0.470 153 D N -0.905 119.485 120.400 -0.016 0.000 2.333 153 D HA -0.036 4.607 4.640 0.004 0.000 0.208 153 D C 0.815 177.139 176.300 0.039 0.000 0.984 153 D CA 0.818 54.841 54.000 0.037 0.000 0.873 153 D CB 0.321 41.195 40.800 0.122 0.000 0.935 153 D HN 0.192 nan 8.370 nan 0.000 0.521 154 Y N -0.285 119.838 120.300 -0.296 0.000 3.006 154 Y HA 0.345 4.898 4.550 0.005 0.000 0.236 154 Y C 1.912 177.598 175.900 -0.357 0.000 1.088 154 Y CA 0.510 58.405 58.100 -0.341 0.000 1.307 154 Y CB -0.158 38.012 38.460 -0.483 0.000 1.445 154 Y HN -0.147 nan 8.280 nan 0.000 0.433 155 A N 0.756 123.304 122.820 -0.453 0.000 1.972 155 A HA -0.133 4.190 4.320 0.004 0.000 0.219 155 A C 1.790 179.331 177.584 -0.072 0.000 1.169 155 A CA 2.146 54.078 52.037 -0.174 0.000 0.635 155 A CB -0.508 18.408 19.000 -0.139 0.000 0.810 155 A HN 0.665 nan 8.150 nan 0.000 0.446 156 E N -0.620 119.516 120.200 -0.107 0.000 2.014 156 E HA -0.082 4.270 4.350 0.004 0.000 0.190 156 E C -0.600 175.957 176.600 -0.072 0.000 0.980 156 E CA 0.947 57.308 56.400 -0.065 0.000 0.807 156 E CB -0.578 29.094 29.700 -0.047 0.000 0.770 156 E HN 0.464 nan 8.360 nan 0.000 0.451 157 P HA -0.171 nan 4.420 nan 0.000 0.218 157 P C 1.307 178.554 177.300 -0.089 0.000 1.149 157 P CA 1.041 64.098 63.100 -0.073 0.000 0.817 157 P CB -0.069 31.596 31.700 -0.059 0.000 0.785 158 F N 2.671 122.404 119.950 -0.361 0.000 2.051 158 F HA -0.064 4.466 4.527 0.005 0.000 0.296 158 F C -0.933 174.772 175.800 -0.159 0.000 1.122 158 F CA 1.773 59.541 58.000 -0.386 0.000 1.201 158 F CB -1.933 36.552 39.000 -0.859 0.000 0.978 158 F HN -0.020 nan 8.300 nan 0.000 0.472 159 P HA -0.069 nan 4.420 nan 0.000 0.217 159 P C 2.076 179.276 177.300 -0.168 0.000 1.154 159 P CA 1.807 64.688 63.100 -0.366 0.000 0.841 159 P CB -0.065 31.553 31.700 -0.137 0.000 0.788 160 I N -0.669 119.843 120.570 -0.097 0.000 2.252 160 I HA -0.193 3.979 4.170 0.004 0.000 0.245 160 I C 2.480 178.607 176.117 0.016 0.000 1.102 160 I CA 1.356 62.647 61.300 -0.015 0.000 1.385 160 I CB -0.420 37.567 38.000 -0.021 0.000 1.064 160 I HN -0.157 nan 8.210 nan 0.000 0.414 161 R N 0.402 120.882 120.500 -0.034 0.000 2.115 161 R HA -0.102 4.241 4.340 0.004 0.000 0.230 161 R C 2.236 178.519 176.300 -0.029 0.000 1.111 161 R CA 1.058 57.147 56.100 -0.018 0.000 0.976 161 R CB -0.188 30.100 30.300 -0.021 0.000 0.870 161 R HN 0.281 nan 8.270 nan 0.000 0.445 162 I N 0.157 120.682 120.570 -0.074 0.000 2.252 162 I HA -0.248 3.925 4.170 0.004 0.000 0.245 162 I C 2.157 178.252 176.117 -0.036 0.000 1.102 162 I CA 1.257 62.508 61.300 -0.083 0.000 1.385 162 I CB -0.842 37.056 38.000 -0.171 0.000 1.064 162 I HN 0.057 nan 8.210 nan 0.000 0.414 163 F N 1.527 121.415 119.950 -0.104 0.000 2.134 163 F HA -0.235 4.294 4.527 0.003 0.000 0.299 163 F C 2.598 178.375 175.800 -0.038 0.000 1.097 163 F CA 1.560 59.520 58.000 -0.067 0.000 1.264 163 F CB -0.109 38.853 39.000 -0.064 0.000 1.001 163 F HN -0.074 nan 8.300 nan 0.000 0.479 164 M N -0.434 119.210 119.600 0.074 0.000 2.159 164 M HA -0.161 4.322 4.480 0.004 0.000 0.263 164 M C 2.264 178.513 176.300 -0.085 0.000 1.063 164 M CA 1.223 56.530 55.300 0.013 0.000 1.110 164 M CB -1.552 31.090 32.600 0.070 0.000 1.374 164 M HN 0.350 nan 8.290 nan 0.000 0.411 165 L N 0.908 122.079 121.223 -0.086 0.000 1.994 165 L HA -0.159 4.183 4.340 0.004 0.000 0.208 165 L C 2.286 179.069 176.870 -0.144 0.000 1.071 165 L CA 1.564 56.351 54.840 -0.089 0.000 0.745 165 L CB -1.131 40.889 42.059 -0.065 0.000 0.892 165 L HN 0.223 nan 8.230 nan 0.000 0.431 166 L N 0.295 121.384 121.223 -0.224 0.000 2.043 166 L HA -0.136 4.206 4.340 0.004 0.000 0.212 166 L C 2.303 178.984 176.870 -0.315 0.000 1.075 166 L CA 2.276 56.948 54.840 -0.279 0.000 0.752 166 L CB -1.233 40.602 42.059 -0.373 0.000 0.891 166 L HN 0.340 nan 8.230 nan 0.000 0.432 167 A N -1.264 121.297 122.820 -0.430 0.000 2.178 167 A HA 0.379 4.701 4.320 0.004 0.000 0.211 167 A C 1.649 179.154 177.584 -0.132 0.000 1.157 167 A CA 0.613 52.453 52.037 -0.328 0.000 0.780 167 A CB -0.908 17.846 19.000 -0.410 0.000 0.828 167 A HN 0.934 nan 8.150 nan 0.000 0.476 168 G N -0.681 108.054 108.800 -0.108 0.000 2.273 168 G HA2 -0.215 3.747 3.960 0.004 0.000 0.280 168 G HA3 -0.215 3.747 3.960 0.004 0.000 0.280 168 G C -0.103 174.795 174.900 -0.003 0.000 1.047 168 G CA 0.580 45.652 45.100 -0.047 0.000 0.869 168 G HN 0.472 nan 8.290 nan 0.000 0.502 169 L N 0.757 121.992 121.223 0.020 0.000 2.325 169 L HA 0.564 4.906 4.340 0.004 0.000 0.278 169 L C -1.600 175.321 176.870 0.084 0.000 1.023 169 L CA -2.445 52.453 54.840 0.095 0.000 0.811 169 L CB 2.005 44.174 42.059 0.183 0.000 1.249 169 L HN -0.026 nan 8.230 nan 0.000 0.431 170 P HA 0.125 nan 4.420 nan 0.000 0.279 170 P C -0.162 177.184 177.300 0.078 0.000 1.239 170 P CA -0.327 62.817 63.100 0.073 0.000 0.789 170 P CB 1.064 32.806 31.700 0.070 0.000 0.933 171 E N 1.222 121.454 120.200 0.052 0.000 2.204 171 E HA -0.215 4.137 4.350 0.004 0.000 0.195 171 E C 1.616 178.246 176.600 0.050 0.000 0.990 171 E CA 1.125 57.553 56.400 0.046 0.000 0.821 171 E CB 0.038 29.756 29.700 0.030 0.000 0.750 171 E HN 0.667 nan 8.360 nan 0.000 0.477 172 E N 0.969 121.202 120.200 0.054 0.000 2.333 172 E HA -0.214 4.139 4.350 0.004 0.000 0.198 172 E C 0.843 177.486 176.600 0.071 0.000 1.007 172 E CA 1.096 57.528 56.400 0.053 0.000 0.845 172 E CB -0.000 29.728 29.700 0.047 0.000 0.766 172 E HN 0.139 nan 8.360 nan 0.000 0.507 173 D N 0.629 121.086 120.400 0.096 0.000 2.349 173 D HA 0.091 4.733 4.640 0.004 0.000 0.215 173 D C 1.787 178.119 176.300 0.053 0.000 1.016 173 D CA 0.136 54.204 54.000 0.113 0.000 0.870 173 D CB 0.046 40.962 40.800 0.192 0.000 0.917 173 D HN 0.308 nan 8.370 nan 0.000 0.524 174 I N 1.540 122.136 120.570 0.043 0.000 2.127 174 I HA -0.230 3.942 4.170 0.004 0.000 0.241 174 I C -0.583 175.547 176.117 0.022 0.000 1.075 174 I CA 1.346 62.657 61.300 0.018 0.000 1.334 174 I CB -1.200 36.812 38.000 0.020 0.000 1.040 174 I HN 0.007 nan 8.210 nan 0.000 0.405 175 P HA -0.213 nan 4.420 nan 0.000 0.215 175 P C 1.449 178.812 177.300 0.105 0.000 1.153 175 P CA 1.638 64.776 63.100 0.063 0.000 0.853 175 P CB -0.078 31.656 31.700 0.056 0.000 0.788 176 H N -0.345 118.729 119.070 0.006 0.000 2.299 176 H HA -0.045 4.515 4.556 0.008 0.000 0.302 176 H C 1.792 177.123 175.328 0.005 0.000 1.078 176 H CA 1.534 57.592 56.048 0.017 0.000 1.323 176 H CB -1.057 28.700 29.762 -0.009 0.000 1.381 176 H HN -0.045 nan 8.280 nan 0.000 0.498 177 L N -0.137 120.959 121.223 -0.212 0.000 2.056 177 L HA -0.124 4.218 4.340 0.004 0.000 0.207 177 L C 2.555 179.303 176.870 -0.202 0.000 1.078 177 L CA 1.573 56.218 54.840 -0.326 0.000 0.749 177 L CB -0.437 41.433 42.059 -0.315 0.000 0.901 177 L HN 0.209 nan 8.230 nan 0.000 0.433 178 K N 0.099 120.438 120.400 -0.102 0.000 2.057 178 K HA -0.264 4.058 4.320 0.004 0.000 0.207 178 K C 2.151 178.721 176.600 -0.050 0.000 1.049 178 K CA 1.588 57.835 56.287 -0.067 0.000 0.931 178 K CB -0.621 31.865 32.500 -0.023 0.000 0.714 178 K HN 0.241 nan 8.250 nan 0.000 0.440 179 Y N 0.707 120.945 120.300 -0.104 0.000 2.165 179 Y HA -0.177 4.376 4.550 0.004 0.000 0.286 179 Y C 1.548 177.381 175.900 -0.111 0.000 1.155 179 Y CA 1.878 59.929 58.100 -0.081 0.000 1.164 179 Y CB -0.178 38.251 38.460 -0.052 0.000 0.978 179 Y HN 0.037 nan 8.280 nan 0.000 0.513 180 L N -0.375 120.661 121.223 -0.311 0.000 2.027 180 L HA -0.196 4.147 4.340 0.004 0.000 0.206 180 L C 2.703 179.389 176.870 -0.306 0.000 1.074 180 L CA 1.912 56.530 54.840 -0.371 0.000 0.745 180 L CB -1.212 40.658 42.059 -0.314 0.000 0.898 180 L HN 0.400 nan 8.230 nan 0.000 0.433 181 T N -3.573 110.845 114.554 -0.227 0.000 2.746 181 T HA -0.201 4.152 4.350 0.004 0.000 0.267 181 T C 1.489 176.125 174.700 -0.107 0.000 1.039 181 T CA 1.462 63.473 62.100 -0.147 0.000 1.142 181 T CB -0.428 68.356 68.868 -0.139 0.000 0.866 181 T HN 0.191 nan 8.240 nan 0.000 0.444 182 D N 1.298 121.609 120.400 -0.148 0.000 2.149 182 D HA -0.085 4.558 4.640 0.004 0.000 0.198 182 D C 2.401 178.624 176.300 -0.129 0.000 0.990 182 D CA 0.968 54.901 54.000 -0.111 0.000 0.839 182 D CB -0.281 40.451 40.800 -0.113 0.000 0.948 182 D HN 0.402 nan 8.370 nan 0.000 0.460 183 Q N -0.483 119.154 119.800 -0.272 0.000 2.297 183 Q HA 0.083 4.426 4.340 0.004 0.000 0.204 183 Q C 2.098 178.074 176.000 -0.040 0.000 0.962 183 Q CA 0.416 56.086 55.803 -0.222 0.000 0.879 183 Q CB -0.196 28.314 28.738 -0.380 0.000 0.947 183 Q HN 0.443 nan 8.270 nan 0.000 0.462 184 M N -0.196 119.413 119.600 0.016 0.000 2.419 184 M HA -0.055 4.428 4.480 0.004 0.000 0.264 184 M C 1.560 178.143 176.300 0.472 0.000 1.082 184 M CA 1.557 57.038 55.300 0.303 0.000 1.119 184 M CB 0.097 32.831 32.600 0.223 0.000 1.398 184 M HN 0.248 nan 8.290 nan 0.000 0.453 185 T N -2.993 111.712 114.554 0.252 0.000 3.019 185 T HA 0.217 4.570 4.350 0.004 0.000 0.247 185 T C 1.048 175.880 174.700 0.220 0.000 0.992 185 T CA -0.268 61.958 62.100 0.210 0.000 1.036 185 T CB 0.250 69.203 68.868 0.141 0.000 1.063 185 T HN 0.217 nan 8.240 nan 0.000 0.476 186 R N 2.265 122.863 120.500 0.163 0.000 2.653 186 R HA 0.330 4.672 4.340 0.004 0.000 0.269 186 R C -2.986 173.361 176.300 0.079 0.000 1.603 186 R CA -1.725 54.480 56.100 0.176 0.000 1.671 186 R CB 1.230 31.614 30.300 0.140 0.000 1.300 186 R HN 0.343 nan 8.270 nan 0.000 0.668 187 P HA -0.066 nan 4.420 nan 0.000 0.262 187 P C -0.231 177.052 177.300 -0.029 0.000 1.182 187 P CA 0.344 63.414 63.100 -0.049 0.000 0.761 187 P CB 0.768 32.398 31.700 -0.116 0.000 0.795 188 D N 1.572 121.966 120.400 -0.010 0.000 2.340 188 D HA 0.083 4.726 4.640 0.004 0.000 0.220 188 D C 1.418 177.727 176.300 0.016 0.000 1.039 188 D CA 0.510 54.523 54.000 0.022 0.000 0.866 188 D CB -0.363 40.473 40.800 0.059 0.000 0.913 188 D HN 0.602 nan 8.370 nan 0.000 0.523 189 G N 0.006 108.803 108.800 -0.004 0.000 2.213 189 G HA2 -0.345 3.617 3.960 0.004 0.000 0.226 189 G HA3 -0.345 3.617 3.960 0.004 0.000 0.226 189 G C 1.254 176.167 174.900 0.021 0.000 0.992 189 G CA 0.581 45.679 45.100 -0.004 0.000 0.632 189 G HN 0.619 nan 8.290 nan 0.000 0.511 190 S N -0.992 114.740 115.700 0.054 0.000 2.489 190 S HA 0.540 5.012 4.470 0.004 0.000 0.228 190 S C 0.841 175.493 174.600 0.086 0.000 0.995 190 S CA 1.337 59.589 58.200 0.086 0.000 0.934 190 S CB 0.333 63.626 63.200 0.156 0.000 0.771 190 S HN 0.725 nan 8.310 nan 0.000 0.522 191 M N 2.125 121.757 119.600 0.054 0.000 2.371 191 M HA 0.303 4.786 4.480 0.004 0.000 0.287 191 M C -0.870 175.431 176.300 0.001 0.000 1.149 191 M CA -0.410 54.910 55.300 0.033 0.000 0.929 191 M CB 2.356 34.977 32.600 0.035 0.000 1.683 191 M HN 0.283 nan 8.290 nan 0.000 0.470 192 T N 0.033 114.594 114.554 0.012 0.000 2.813 192 T HA 0.197 4.550 4.350 0.004 0.000 0.297 192 T C 0.830 175.559 174.700 0.049 0.000 1.036 192 T CA -0.380 61.743 62.100 0.039 0.000 1.044 192 T CB 0.573 69.473 68.868 0.054 0.000 0.993 192 T HN 0.599 nan 8.240 nan 0.000 0.535 193 F N 1.818 121.763 119.950 -0.009 0.000 2.087 193 F HA -0.103 4.430 4.527 0.009 0.000 0.299 193 F C 2.545 178.318 175.800 -0.045 0.000 1.100 193 F CA 2.156 60.164 58.000 0.014 0.000 1.226 193 F CB -0.967 38.091 39.000 0.097 0.000 0.983 193 F HN 0.762 nan 8.300 nan 0.000 0.479 194 A N -0.100 122.810 122.820 0.150 0.000 1.902 194 A HA -0.222 4.101 4.320 0.004 0.000 0.217 194 A C 2.094 179.601 177.584 -0.128 0.000 1.181 194 A CA 1.928 53.976 52.037 0.020 0.000 0.623 194 A CB -0.934 18.116 19.000 0.083 0.000 0.818 194 A HN 0.582 nan 8.150 nan 0.000 0.443 195 E N -0.338 119.814 120.200 -0.081 0.000 2.077 195 E HA -0.102 4.251 4.350 0.004 0.000 0.193 195 E C 2.300 178.815 176.600 -0.141 0.000 0.989 195 E CA 1.019 57.373 56.400 -0.076 0.000 0.800 195 E CB -0.281 29.406 29.700 -0.022 0.000 0.746 195 E HN 0.627 nan 8.360 nan 0.000 0.452 196 A N 1.511 124.197 122.820 -0.224 0.000 1.898 196 A HA -0.202 4.121 4.320 0.004 0.000 0.216 196 A C 2.050 179.402 177.584 -0.386 0.000 1.181 196 A CA 1.378 53.249 52.037 -0.278 0.000 0.620 196 A CB -0.320 18.488 19.000 -0.320 0.000 0.819 196 A HN 0.042 nan 8.150 nan 0.000 0.442 197 K N -0.232 119.800 120.400 -0.613 0.000 2.026 197 K HA -0.226 4.096 4.320 0.004 0.000 0.208 197 K C 2.069 178.288 176.600 -0.635 0.000 1.048 197 K CA 1.819 57.637 56.287 -0.782 0.000 0.929 197 K CB -0.181 31.717 32.500 -1.002 0.000 0.713 197 K HN 0.626 nan 8.250 nan 0.000 0.439 198 E N -0.242 119.739 120.200 -0.366 0.000 2.077 198 E HA -0.188 4.165 4.350 0.004 0.000 0.193 198 E C 1.712 178.286 176.600 -0.044 0.000 0.989 198 E CA 1.141 57.451 56.400 -0.150 0.000 0.800 198 E CB -0.102 29.558 29.700 -0.067 0.000 0.746 198 E HN 0.424 nan 8.360 nan 0.000 0.452 199 A N 0.652 123.439 122.820 -0.056 0.000 1.930 199 A HA -0.121 4.201 4.320 0.004 0.000 0.217 199 A C 2.076 179.709 177.584 0.082 0.000 1.175 199 A CA 1.015 53.081 52.037 0.047 0.000 0.627 199 A CB -0.493 18.542 19.000 0.059 0.000 0.815 199 A HN 0.374 nan 8.150 nan 0.000 0.443 200 L N -1.519 119.686 121.223 -0.031 0.000 2.056 200 L HA -0.088 4.254 4.340 0.004 0.000 0.207 200 L C 2.227 179.260 176.870 0.271 0.000 1.078 200 L CA 1.771 56.639 54.840 0.046 0.000 0.749 200 L CB -0.797 41.227 42.059 -0.058 0.000 0.901 200 L HN 0.447 nan 8.230 nan 0.000 0.433 201 Y N -0.215 120.129 120.300 0.074 0.000 2.181 201 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 201 Y C 2.585 178.538 175.900 0.089 0.000 1.146 201 Y CA 1.150 59.293 58.100 0.071 0.000 1.164 201 Y CB -1.105 37.360 38.460 0.008 0.000 0.982 201 Y HN 0.364 nan 8.280 nan 0.000 0.515 202 D N -0.941 119.614 120.400 0.259 0.000 2.123 202 D HA -0.266 4.376 4.640 0.004 0.000 0.196 202 D C 2.164 178.585 176.300 0.201 0.000 0.992 202 D CA 1.270 55.381 54.000 0.185 0.000 0.833 202 D CB -0.447 40.447 40.800 0.156 0.000 0.954 202 D HN 0.378 nan 8.370 nan 0.000 0.455 203 Y N 0.316 120.701 120.300 0.142 0.000 2.181 203 Y HA -0.072 4.476 4.550 -0.003 0.000 0.288 203 Y C 1.952 177.917 175.900 0.109 0.000 1.146 203 Y CA 1.405 59.588 58.100 0.138 0.000 1.164 203 Y CB -0.127 38.436 38.460 0.172 0.000 0.982 203 Y HN 0.011 nan 8.280 nan 0.000 0.515 204 L N -0.594 120.754 121.223 0.208 0.000 2.179 204 L HA -0.127 4.216 4.340 0.004 0.000 0.208 204 L C 2.303 179.170 176.870 -0.004 0.000 1.096 204 L CA 0.638 55.534 54.840 0.093 0.000 0.779 204 L CB -0.389 41.795 42.059 0.209 0.000 0.922 204 L HN 0.265 nan 8.230 nan 0.000 0.443 205 I N 0.453 121.031 120.570 0.015 0.000 2.091 205 I HA -0.263 3.910 4.170 0.004 0.000 0.239 205 I C -0.322 175.772 176.117 -0.039 0.000 1.061 205 I CA 1.826 63.118 61.300 -0.014 0.000 1.317 205 I CB -1.314 36.688 38.000 0.004 0.000 1.031 205 I HN 0.238 nan 8.210 nan 0.000 0.401 206 P HA -0.101 nan 4.420 nan 0.000 0.219 206 P C 1.789 179.041 177.300 -0.081 0.000 1.150 206 P CA 1.453 64.513 63.100 -0.066 0.000 0.814 206 P CB -0.064 31.590 31.700 -0.077 0.000 0.787 207 I N -1.185 119.315 120.570 -0.118 0.000 2.252 207 I HA -0.195 3.978 4.170 0.004 0.000 0.245 207 I C 2.307 178.390 176.117 -0.056 0.000 1.102 207 I CA 1.351 62.587 61.300 -0.107 0.000 1.385 207 I CB -0.592 37.310 38.000 -0.163 0.000 1.064 207 I HN -0.133 nan 8.210 nan 0.000 0.414 208 I N 0.567 121.112 120.570 -0.041 0.000 2.226 208 I HA -0.275 3.897 4.170 0.004 0.000 0.245 208 I C 2.765 178.867 176.117 -0.025 0.000 1.100 208 I CA 1.227 62.513 61.300 -0.023 0.000 1.374 208 I CB -0.397 37.592 38.000 -0.019 0.000 1.057 208 I HN 0.290 nan 8.210 nan 0.000 0.413 209 E N 1.067 121.249 120.200 -0.030 0.000 2.038 209 E HA -0.288 4.065 4.350 0.004 0.000 0.195 209 E C 2.116 178.701 176.600 -0.025 0.000 1.000 209 E CA 1.843 58.227 56.400 -0.026 0.000 0.803 209 E CB -0.124 29.559 29.700 -0.027 0.000 0.750 209 E HN 0.556 nan 8.360 nan 0.000 0.448 210 Q N -0.217 119.565 119.800 -0.030 0.000 2.096 210 Q HA -0.115 4.228 4.340 0.004 0.000 0.204 210 Q C 2.373 178.359 176.000 -0.023 0.000 0.982 210 Q CA 1.649 57.435 55.803 -0.028 0.000 0.850 210 Q CB -0.112 28.605 28.738 -0.036 0.000 0.901 210 Q HN 0.167 nan 8.270 nan 0.000 0.422 211 R N -0.172 120.315 120.500 -0.023 0.000 2.240 211 R HA 0.051 4.393 4.340 0.004 0.000 0.203 211 R C 1.970 178.261 176.300 -0.014 0.000 1.011 211 R CA 0.415 56.504 56.100 -0.018 0.000 1.007 211 R CB 0.121 30.411 30.300 -0.017 0.000 0.911 211 R HN 0.104 nan 8.270 nan 0.000 0.468 212 R N -0.070 120.422 120.500 -0.013 0.000 2.193 212 R HA -0.011 4.332 4.340 0.004 0.000 0.213 212 R C 1.912 178.206 176.300 -0.011 0.000 1.055 212 R CA 0.742 56.835 56.100 -0.010 0.000 0.995 212 R CB 0.197 30.491 30.300 -0.010 0.000 0.893 212 R HN 0.127 nan 8.270 nan 0.000 0.459 213 Q N 0.198 119.990 119.800 -0.013 0.000 2.165 213 Q HA 0.019 4.361 4.340 0.004 0.000 0.197 213 Q C 0.466 176.458 176.000 -0.012 0.000 0.952 213 Q CA 1.001 56.797 55.803 -0.012 0.000 0.848 213 Q CB 0.400 29.130 28.738 -0.013 0.000 0.931 213 Q HN 0.033 nan 8.270 nan 0.000 0.470 214 K N 1.359 121.751 120.400 -0.013 0.000 2.624 214 K HA 0.297 4.620 4.320 0.004 0.000 0.200 214 K C -2.649 173.943 176.600 -0.014 0.000 1.036 214 K CA -1.804 54.475 56.287 -0.013 0.000 1.029 214 K CB 1.156 33.648 32.500 -0.014 0.000 1.317 214 K HN -0.159 nan 8.250 nan 0.000 0.555 215 P HA 0.058 nan 4.420 nan 0.000 0.267 215 P C 0.005 177.296 177.300 -0.015 0.000 1.209 215 P CA -0.042 63.050 63.100 -0.013 0.000 0.763 215 P CB 1.352 33.045 31.700 -0.012 0.000 0.816 216 G N 1.499 110.289 108.800 -0.017 0.000 2.574 216 G HA2 0.391 4.354 3.960 0.004 0.000 0.248 216 G HA3 0.391 4.354 3.960 0.004 0.000 0.248 216 G C 0.527 175.415 174.900 -0.021 0.000 1.422 216 G CA -0.041 45.048 45.100 -0.019 0.000 1.051 216 G HN 0.444 nan 8.290 nan 0.000 0.560 217 T N -1.955 112.584 114.554 -0.024 0.000 3.040 217 T HA 0.173 4.525 4.350 0.004 0.000 0.266 217 T C 0.447 175.124 174.700 -0.037 0.000 1.005 217 T CA 0.398 62.482 62.100 -0.027 0.000 0.906 217 T CB -0.255 68.597 68.868 -0.026 0.000 1.082 217 T HN 0.586 nan 8.240 nan 0.000 0.531 218 D N 1.247 121.622 120.400 -0.042 0.000 2.361 218 D HA 0.253 4.895 4.640 0.004 0.000 0.239 218 D C 1.460 177.722 176.300 -0.062 0.000 1.200 218 D CA 0.069 54.032 54.000 -0.061 0.000 0.915 218 D CB 1.383 42.148 40.800 -0.058 0.000 1.170 218 D HN 0.130 nan 8.370 nan 0.000 0.444 219 A N 1.764 124.527 122.820 -0.096 0.000 1.940 219 A HA -0.166 4.156 4.320 0.004 0.000 0.219 219 A C 2.368 179.932 177.584 -0.033 0.000 1.176 219 A CA 1.135 53.126 52.037 -0.077 0.000 0.631 219 A CB -0.725 18.193 19.000 -0.137 0.000 0.814 219 A HN 0.681 nan 8.150 nan 0.000 0.446 220 I N -0.473 120.079 120.570 -0.030 0.000 2.252 220 I HA -0.213 3.959 4.170 0.004 0.000 0.245 220 I C 2.685 178.803 176.117 0.002 0.000 1.102 220 I CA 1.405 62.709 61.300 0.006 0.000 1.385 220 I CB -0.303 37.708 38.000 0.019 0.000 1.064 220 I HN 0.222 nan 8.210 nan 0.000 0.414 221 S N 0.866 116.560 115.700 -0.011 0.000 2.370 221 S HA -0.142 4.331 4.470 0.004 0.000 0.226 221 S C 2.021 176.618 174.600 -0.006 0.000 1.033 221 S CA 1.361 59.554 58.200 -0.010 0.000 1.011 221 S CB -0.341 62.849 63.200 -0.017 0.000 0.852 221 S HN 0.321 nan 8.310 nan 0.000 0.457 222 I N 0.966 121.530 120.570 -0.009 0.000 2.226 222 I HA -0.145 4.028 4.170 0.004 0.000 0.245 222 I C 2.160 178.283 176.117 0.009 0.000 1.100 222 I CA 0.858 62.156 61.300 -0.004 0.000 1.374 222 I CB -0.380 37.613 38.000 -0.010 0.000 1.057 222 I HN 0.144 nan 8.210 nan 0.000 0.413 223 V N 0.879 120.804 119.914 0.019 0.000 2.307 223 V HA -0.265 3.857 4.120 0.004 0.000 0.245 223 V C 2.653 178.769 176.094 0.036 0.000 1.045 223 V CA 2.004 64.328 62.300 0.040 0.000 1.024 223 V CB -0.979 30.877 31.823 0.055 0.000 0.651 223 V HN 0.492 nan 8.190 nan 0.000 0.449 224 A N 0.037 122.871 122.820 0.023 0.000 2.015 224 A HA -0.144 4.179 4.320 0.004 0.000 0.219 224 A C 1.815 179.406 177.584 0.013 0.000 1.163 224 A CA 1.615 53.662 52.037 0.017 0.000 0.646 224 A CB -0.416 18.588 19.000 0.007 0.000 0.806 224 A HN 0.606 nan 8.150 nan 0.000 0.448 225 N N -0.008 118.697 118.700 0.008 0.000 2.235 225 N HA 0.106 4.849 4.740 0.004 0.000 0.209 225 N C 0.760 176.272 175.510 0.004 0.000 1.122 225 N CA 0.591 53.643 53.050 0.003 0.000 0.845 225 N CB 0.444 38.929 38.487 -0.003 0.000 1.004 225 N HN 0.405 nan 8.380 nan 0.000 0.499 226 G N 0.147 108.954 108.800 0.011 0.000 2.616 226 G HA2 0.293 4.256 3.960 0.004 0.000 0.268 226 G HA3 0.293 4.256 3.960 0.004 0.000 0.268 226 G C -0.206 174.694 174.900 0.000 0.000 1.213 226 G CA -0.229 44.875 45.100 0.007 0.000 0.926 226 G HN 0.076 nan 8.290 nan 0.000 0.523 227 Q N -1.438 118.352 119.800 -0.016 0.000 2.345 227 Q HA 0.520 4.863 4.340 0.004 0.000 0.268 227 Q C -0.845 175.112 176.000 -0.071 0.000 1.054 227 Q CA -0.930 54.851 55.803 -0.036 0.000 0.835 227 Q CB 2.736 31.451 28.738 -0.038 0.000 1.339 227 Q HN 0.518 nan 8.270 nan 0.000 0.447 228 V N -0.401 119.441 119.914 -0.120 0.000 2.444 228 V HA 0.438 4.560 4.120 0.004 0.000 0.294 228 V C -0.167 175.800 176.094 -0.212 0.000 1.022 228 V CA -0.843 61.315 62.300 -0.236 0.000 0.850 228 V CB 1.250 32.776 31.823 -0.495 0.000 0.992 228 V HN 0.946 nan 8.190 nan 0.000 0.426 229 N N 3.395 121.987 118.700 -0.181 0.000 2.716 229 N HA -0.154 4.589 4.740 0.004 0.000 0.250 229 N C 1.230 176.683 175.510 -0.095 0.000 1.033 229 N CA 1.953 54.923 53.050 -0.133 0.000 0.727 229 N CB -1.060 37.335 38.487 -0.153 0.000 0.950 229 N HN 2.192 nan 8.380 nan 0.000 0.541 230 G N -1.313 107.440 108.800 -0.080 0.000 2.159 230 G HA2 -0.358 3.605 3.960 0.004 0.000 0.256 230 G HA3 -0.358 3.605 3.960 0.004 0.000 0.256 230 G C -0.042 174.829 174.900 -0.048 0.000 0.977 230 G CA 0.756 45.823 45.100 -0.055 0.000 0.652 230 G HN 0.857 nan 8.290 nan 0.000 0.531 231 R N -0.820 119.646 120.500 -0.057 0.000 2.750 231 R HA 0.756 5.099 4.340 0.004 0.000 0.281 231 R C -3.217 173.063 176.300 -0.033 0.000 0.972 231 R CA -2.633 53.443 56.100 -0.040 0.000 0.912 231 R CB 0.529 30.807 30.300 -0.036 0.000 1.187 231 R HN 0.042 nan 8.270 nan 0.000 0.464 232 P HA -0.005 nan 4.420 nan 0.000 0.265 232 P C -0.235 177.071 177.300 0.011 0.000 1.193 232 P CA -0.104 62.993 63.100 -0.005 0.000 0.765 232 P CB 0.455 32.155 31.700 -0.001 0.000 0.823 233 I N 2.735 123.321 120.570 0.026 0.000 2.692 233 I HA 0.050 4.223 4.170 0.004 0.000 0.284 233 I C 0.813 176.961 176.117 0.052 0.000 1.159 233 I CA 0.097 61.438 61.300 0.068 0.000 1.423 233 I CB 0.739 38.794 38.000 0.091 0.000 1.380 233 I HN 0.400 nan 8.210 nan 0.000 0.580 234 T N 2.379 116.971 114.554 0.063 0.000 2.849 234 T HA 0.184 4.536 4.350 0.004 0.000 0.284 234 T C 1.090 175.797 174.700 0.012 0.000 1.004 234 T CA -0.409 61.710 62.100 0.031 0.000 1.021 234 T CB 1.540 70.425 68.868 0.029 0.000 1.013 234 T HN 0.674 nan 8.240 nan 0.000 0.527 235 S N 0.890 116.585 115.700 -0.007 0.000 2.370 235 S HA -0.135 4.337 4.470 0.004 0.000 0.226 235 S C 1.669 176.235 174.600 -0.057 0.000 1.033 235 S CA 1.483 59.667 58.200 -0.026 0.000 1.011 235 S CB -0.585 62.597 63.200 -0.029 0.000 0.852 235 S HN 0.800 nan 8.310 nan 0.000 0.457 236 D N 0.985 121.346 120.400 -0.065 0.000 2.117 236 D HA -0.070 4.573 4.640 0.004 0.000 0.197 236 D C 2.038 178.258 176.300 -0.133 0.000 0.987 236 D CA 0.965 54.895 54.000 -0.117 0.000 0.829 236 D CB -0.315 40.433 40.800 -0.087 0.000 0.961 236 D HN 0.508 nan 8.370 nan 0.000 0.460 237 E N 0.626 120.788 120.200 -0.064 0.000 2.077 237 E HA -0.129 4.223 4.350 0.004 0.000 0.193 237 E C 2.112 178.689 176.600 -0.038 0.000 0.989 237 E CA 1.053 57.420 56.400 -0.056 0.000 0.800 237 E CB -0.066 29.681 29.700 0.079 0.000 0.746 237 E HN 0.185 nan 8.360 nan 0.000 0.452 238 A N 1.755 124.570 122.820 -0.008 0.000 1.908 238 A HA -0.265 4.058 4.320 0.004 0.000 0.218 238 A C 2.081 179.652 177.584 -0.021 0.000 1.181 238 A CA 1.750 53.792 52.037 0.009 0.000 0.627 238 A CB -0.439 18.568 19.000 0.012 0.000 0.818 238 A HN 0.092 nan 8.150 nan 0.000 0.445 239 K N -0.370 119.970 120.400 -0.100 0.000 2.057 239 K HA -0.154 4.168 4.320 0.004 0.000 0.207 239 K C 2.221 178.705 176.600 -0.193 0.000 1.049 239 K CA 1.438 57.617 56.287 -0.181 0.000 0.931 239 K CB -0.189 32.099 32.500 -0.353 0.000 0.714 239 K HN 0.457 nan 8.250 nan 0.000 0.440 240 R N 0.103 120.467 120.500 -0.227 0.000 2.115 240 R HA -0.086 4.257 4.340 0.004 0.000 0.230 240 R C 2.404 178.811 176.300 0.179 0.000 1.111 240 R CA 1.656 57.754 56.100 -0.004 0.000 0.976 240 R CB -0.220 30.022 30.300 -0.096 0.000 0.870 240 R HN 0.329 nan 8.270 nan 0.000 0.445 241 M N -0.161 119.479 119.600 0.066 0.000 2.123 241 M HA -0.135 4.348 4.480 0.004 0.000 0.263 241 M C 1.944 178.305 176.300 0.103 0.000 1.069 241 M CA 1.596 56.947 55.300 0.086 0.000 1.133 241 M CB 0.011 32.660 32.600 0.081 0.000 1.356 241 M HN 0.178 nan 8.290 nan 0.000 0.415 242 C N 0.729 120.096 119.300 0.112 0.000 2.422 242 C HA -0.022 4.441 4.460 0.004 0.000 0.279 242 C C 2.754 177.834 174.990 0.150 0.000 1.305 242 C CA 0.867 59.968 59.018 0.138 0.000 1.757 242 C CB -1.969 25.852 27.740 0.135 0.000 1.962 242 C HN 0.830 nan 8.230 nan 0.000 0.499 243 G N 0.362 109.294 108.800 0.219 0.000 2.418 243 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 243 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 243 G C 1.504 176.233 174.900 -0.285 0.000 1.158 243 G CA 0.895 46.142 45.100 0.245 0.000 0.771 243 G HN 0.450 nan 8.290 nan 0.000 0.545 244 L N 0.508 121.479 121.223 -0.420 0.000 2.056 244 L HA 0.148 4.491 4.340 0.004 0.000 0.207 244 L C 2.719 179.396 176.870 -0.322 0.000 1.078 244 L CA 1.261 55.688 54.840 -0.687 0.000 0.749 244 L CB -0.488 41.373 42.059 -0.330 0.000 0.901 244 L HN 0.210 nan 8.230 nan 0.000 0.433 245 L N -1.389 119.770 121.223 -0.107 0.000 2.083 245 L HA -0.248 4.095 4.340 0.004 0.000 0.209 245 L C 2.510 179.239 176.870 -0.235 0.000 1.083 245 L CA 1.152 55.989 54.840 -0.004 0.000 0.752 245 L CB -0.576 41.622 42.059 0.232 0.000 0.899 245 L HN 0.296 nan 8.230 nan 0.000 0.433 246 L N -1.007 120.102 121.223 -0.190 0.000 2.046 246 L HA -0.206 4.137 4.340 0.004 0.000 0.208 246 L C 2.499 179.086 176.870 -0.471 0.000 1.077 246 L CA 0.924 55.522 54.840 -0.404 0.000 0.747 246 L CB -0.403 41.594 42.059 -0.103 0.000 0.896 246 L HN 0.044 nan 8.230 nan 0.000 0.432 247 V N -0.164 119.531 119.914 -0.365 0.000 2.343 247 V HA -0.216 3.907 4.120 0.004 0.000 0.247 247 V C 2.579 178.523 176.094 -0.250 0.000 1.051 247 V CA 1.994 64.124 62.300 -0.285 0.000 1.036 247 V CB -1.271 30.380 31.823 -0.287 0.000 0.654 247 V HN 0.580 nan 8.190 nan 0.000 0.451 248 G N 0.012 108.654 108.800 -0.263 0.000 2.418 248 G HA2 -0.149 3.813 3.960 0.004 0.000 0.217 248 G HA3 -0.149 3.813 3.960 0.004 0.000 0.217 248 G C 1.607 176.345 174.900 -0.270 0.000 1.158 248 G CA 0.924 45.912 45.100 -0.186 0.000 0.771 248 G HN 0.590 nan 8.290 nan 0.000 0.545 249 G N 0.228 108.669 108.800 -0.598 0.000 2.422 249 G HA2 0.026 3.989 3.960 0.004 0.000 0.218 249 G HA3 0.026 3.989 3.960 0.004 0.000 0.218 249 G C 1.495 176.130 174.900 -0.442 0.000 1.140 249 G CA 0.584 45.228 45.100 -0.760 0.000 0.775 249 G HN 0.346 nan 8.290 nan 0.000 0.545 250 L N -0.593 120.391 121.223 -0.398 0.000 2.590 250 L HA 0.374 4.717 4.340 0.004 0.000 0.227 250 L C 0.687 177.486 176.870 -0.118 0.000 1.099 250 L CA 0.714 55.425 54.840 -0.216 0.000 0.872 250 L CB 0.694 42.627 42.059 -0.209 0.000 1.088 250 L HN 0.085 nan 8.230 nan 0.000 0.479 251 D N -2.340 117.999 120.400 -0.102 0.000 2.822 251 D HA 0.097 4.740 4.640 0.004 0.000 0.327 251 D C 1.032 177.341 176.300 0.015 0.000 1.577 251 D CA 0.838 54.820 54.000 -0.030 0.000 0.785 251 D CB 0.521 41.305 40.800 -0.027 0.000 1.199 251 D HN 0.207 nan 8.370 nan 0.000 0.443 252 T N -4.265 110.304 114.554 0.025 0.000 3.447 252 T HA 0.087 4.440 4.350 0.004 0.000 0.218 252 T C 1.810 176.598 174.700 0.146 0.000 0.972 252 T CA 0.517 62.661 62.100 0.074 0.000 1.264 252 T CB -0.529 68.371 68.868 0.053 0.000 1.284 252 T HN -0.160 nan 8.240 nan 0.000 0.361 253 V N 2.467 122.467 119.914 0.143 0.000 2.392 253 V HA -0.166 3.957 4.120 0.004 0.000 0.249 253 V C 2.946 179.186 176.094 0.244 0.000 1.059 253 V CA 1.732 64.171 62.300 0.232 0.000 1.051 253 V CB -0.988 30.947 31.823 0.186 0.000 0.658 253 V HN 0.446 nan 8.190 nan 0.000 0.455 254 V N 0.855 120.854 119.914 0.141 0.000 2.317 254 V HA -0.331 3.792 4.120 0.004 0.000 0.251 254 V C 2.278 178.449 176.094 0.129 0.000 1.065 254 V CA 2.485 64.851 62.300 0.109 0.000 1.049 254 V CB -0.807 31.038 31.823 0.037 0.000 0.651 254 V HN 0.640 nan 8.190 nan 0.000 0.450 255 N N -0.834 117.957 118.700 0.151 0.000 2.207 255 N HA -0.096 4.646 4.740 0.004 0.000 0.182 255 N C 1.784 177.432 175.510 0.230 0.000 1.020 255 N CA 1.364 54.500 53.050 0.144 0.000 0.858 255 N CB -0.369 38.237 38.487 0.198 0.000 0.991 255 N HN 0.507 nan 8.380 nan 0.000 0.427 256 F N 2.525 122.606 119.950 0.219 0.000 2.126 256 F HA -0.056 4.474 4.527 0.004 0.000 0.299 256 F C 2.147 178.079 175.800 0.222 0.000 1.096 256 F CA 0.991 59.154 58.000 0.272 0.000 1.255 256 F CB -0.387 38.709 39.000 0.160 0.000 0.997 256 F HN -0.091 nan 8.300 nan 0.000 0.479 257 L N -0.715 120.620 121.223 0.187 0.000 2.079 257 L HA -0.274 4.069 4.340 0.004 0.000 0.210 257 L C 2.502 179.400 176.870 0.045 0.000 1.081 257 L CA 1.553 56.485 54.840 0.154 0.000 0.752 257 L CB -0.994 41.310 42.059 0.409 0.000 0.896 257 L HN 0.087 nan 8.230 nan 0.000 0.433 258 S N -0.471 115.269 115.700 0.067 0.000 2.368 258 S HA -0.110 4.362 4.470 0.004 0.000 0.224 258 S C 1.766 176.168 174.600 -0.330 0.000 1.029 258 S CA 1.130 59.288 58.200 -0.071 0.000 0.988 258 S CB -0.349 62.818 63.200 -0.055 0.000 0.838 258 S HN 0.211 nan 8.310 nan 0.000 0.462 259 F N 2.291 122.065 119.950 -0.293 0.000 2.095 259 F HA -0.139 4.390 4.527 0.004 0.000 0.298 259 F C 2.808 178.103 175.800 -0.842 0.000 1.104 259 F CA 1.136 58.822 58.000 -0.524 0.000 1.232 259 F CB -1.002 37.691 39.000 -0.512 0.000 0.987 259 F HN 0.103 nan 8.300 nan 0.000 0.475 260 S N -0.432 114.892 115.700 -0.627 0.000 2.368 260 S HA -0.164 4.309 4.470 0.004 0.000 0.224 260 S C 2.086 176.486 174.600 -0.333 0.000 1.029 260 S CA 1.190 59.072 58.200 -0.529 0.000 0.988 260 S CB -0.231 62.698 63.200 -0.451 0.000 0.838 260 S HN 0.198 nan 8.310 nan 0.000 0.462 261 M N 1.156 120.487 119.600 -0.449 0.000 2.254 261 M HA 0.013 4.495 4.480 0.004 0.000 0.265 261 M C 2.193 178.268 176.300 -0.375 0.000 1.066 261 M CA 1.042 56.000 55.300 -0.570 0.000 1.123 261 M CB -1.149 30.667 32.600 -1.306 0.000 1.388 261 M HN 0.442 nan 8.290 nan 0.000 0.425 262 E N 0.158 120.156 120.200 -0.335 0.000 2.051 262 E HA -0.240 4.113 4.350 0.004 0.000 0.192 262 E C 1.985 178.495 176.600 -0.150 0.000 0.991 262 E CA 1.291 57.574 56.400 -0.195 0.000 0.799 262 E CB -0.221 29.403 29.700 -0.127 0.000 0.748 262 E HN 0.347 nan 8.360 nan 0.000 0.449 263 F N 1.516 121.260 119.950 -0.343 0.000 2.095 263 F HA -0.182 4.348 4.527 0.004 0.000 0.298 263 F C 1.946 177.646 175.800 -0.168 0.000 1.104 263 F CA 1.523 59.373 58.000 -0.250 0.000 1.232 263 F CB -0.355 38.433 39.000 -0.354 0.000 0.987 263 F HN 0.009 nan 8.300 nan 0.000 0.475 264 L N 0.082 121.117 121.223 -0.312 0.000 2.083 264 L HA -0.187 4.156 4.340 0.004 0.000 0.209 264 L C 2.831 179.396 176.870 -0.508 0.000 1.083 264 L CA 1.111 55.731 54.840 -0.368 0.000 0.752 264 L CB -1.290 40.746 42.059 -0.038 0.000 0.899 264 L HN 0.286 nan 8.230 nan 0.000 0.433 265 A N 0.251 122.867 122.820 -0.340 0.000 1.978 265 A HA -0.226 4.096 4.320 0.004 0.000 0.220 265 A C 2.157 179.542 177.584 -0.331 0.000 1.170 265 A CA 1.740 53.563 52.037 -0.356 0.000 0.636 265 A CB -0.317 18.672 19.000 -0.019 0.000 0.810 265 A HN 0.378 nan 8.150 nan 0.000 0.448 266 K N -0.175 120.030 120.400 -0.324 0.000 2.404 266 K HA 0.165 4.488 4.320 0.004 0.000 0.194 266 K C -0.349 176.043 176.600 -0.346 0.000 1.023 266 K CA 0.322 56.449 56.287 -0.267 0.000 1.094 266 K CB 0.433 32.826 32.500 -0.178 0.000 0.841 266 K HN 0.285 nan 8.250 nan 0.000 0.523 267 S N 1.703 117.113 115.700 -0.482 0.000 2.112 267 S HA 0.169 4.641 4.470 0.004 0.000 0.151 267 S C -2.173 172.271 174.600 -0.259 0.000 1.723 267 S CA -0.991 56.947 58.200 -0.437 0.000 1.263 267 S CB 1.043 63.684 63.200 -0.931 0.000 1.194 267 S HN 0.015 nan 8.310 nan 0.000 0.419 268 P HA -0.174 nan 4.420 nan 0.000 0.216 268 P C 1.127 178.376 177.300 -0.085 0.000 1.153 268 P CA 1.349 64.355 63.100 -0.156 0.000 0.858 268 P CB 0.314 31.940 31.700 -0.124 0.000 0.789 269 E N -1.209 118.950 120.200 -0.069 0.000 2.077 269 E HA -0.207 4.146 4.350 0.004 0.000 0.193 269 E C 2.122 178.673 176.600 -0.082 0.000 0.989 269 E CA 1.037 57.388 56.400 -0.083 0.000 0.800 269 E CB -0.568 29.058 29.700 -0.124 0.000 0.746 269 E HN 0.452 nan 8.360 nan 0.000 0.452 270 H N 0.243 119.280 119.070 -0.054 0.000 2.353 270 H HA -0.013 4.546 4.556 0.005 0.000 0.300 270 H C 2.143 177.598 175.328 0.212 0.000 1.090 270 H CA 1.380 57.473 56.048 0.076 0.000 1.327 270 H CB 0.081 29.863 29.762 0.032 0.000 1.383 270 H HN 0.010 nan 8.280 nan 0.000 0.508 271 R N 0.154 120.754 120.500 0.167 0.000 2.083 271 R HA -0.202 4.141 4.340 0.004 0.000 0.237 271 R C 2.287 178.646 176.300 0.098 0.000 1.137 271 R CA 1.565 57.727 56.100 0.105 0.000 0.951 271 R CB -0.257 30.015 30.300 -0.047 0.000 0.851 271 R HN 0.281 nan 8.270 nan 0.000 0.434 272 Q N 1.148 120.979 119.800 0.052 0.000 2.135 272 Q HA -0.193 4.150 4.340 0.004 0.000 0.204 272 Q C 1.750 177.788 176.000 0.064 0.000 0.981 272 Q CA 1.732 57.558 55.803 0.038 0.000 0.856 272 Q CB -0.105 28.636 28.738 0.005 0.000 0.902 272 Q HN 0.347 nan 8.270 nan 0.000 0.425 273 E N -0.798 119.461 120.200 0.098 0.000 2.085 273 E HA -0.173 4.179 4.350 0.004 0.000 0.194 273 E C 1.672 178.352 176.600 0.134 0.000 0.994 273 E CA 1.275 57.752 56.400 0.130 0.000 0.801 273 E CB -0.078 29.749 29.700 0.213 0.000 0.743 273 E HN 0.418 nan 8.360 nan 0.000 0.453 274 L N 0.154 121.467 121.223 0.150 0.000 2.270 274 L HA -0.031 4.311 4.340 0.004 0.000 0.210 274 L C 2.265 179.174 176.870 0.065 0.000 1.104 274 L CA 0.219 55.110 54.840 0.085 0.000 0.804 274 L CB -0.128 41.970 42.059 0.065 0.000 0.937 274 L HN 0.183 nan 8.230 nan 0.000 0.450 275 I N -0.320 120.293 120.570 0.070 0.000 2.252 275 I HA -0.277 3.895 4.170 0.004 0.000 0.245 275 I C 2.533 178.674 176.117 0.039 0.000 1.102 275 I CA 1.401 62.732 61.300 0.051 0.000 1.385 275 I CB -0.152 37.876 38.000 0.047 0.000 1.064 275 I HN 0.289 nan 8.210 nan 0.000 0.414 276 Q N 0.273 120.098 119.800 0.041 0.000 2.096 276 Q HA -0.023 4.319 4.340 0.004 0.000 0.197 276 Q C 0.462 176.482 176.000 0.034 0.000 0.964 276 Q CA 0.936 56.759 55.803 0.033 0.000 0.838 276 Q CB 0.230 28.987 28.738 0.031 0.000 0.906 276 Q HN 0.276 nan 8.270 nan 0.000 0.444 277 R N 0.480 121.005 120.500 0.041 0.000 2.564 277 R HA 0.162 4.504 4.340 0.004 0.000 0.282 277 R C -2.147 174.173 176.300 0.033 0.000 1.573 277 R CA -1.348 54.775 56.100 0.037 0.000 1.588 277 R CB 0.969 31.294 30.300 0.042 0.000 1.154 277 R HN 0.041 nan 8.270 nan 0.000 0.606 278 P HA -0.196 nan 4.420 nan 0.000 0.230 278 P C 0.620 177.930 177.300 0.016 0.000 1.158 278 P CA 0.914 64.027 63.100 0.021 0.000 0.769 278 P CB 0.435 32.150 31.700 0.024 0.000 0.807 279 E N 1.249 121.461 120.200 0.020 0.000 2.401 279 E HA -0.182 4.171 4.350 0.004 0.000 0.199 279 E C 1.451 178.060 176.600 0.015 0.000 1.023 279 E CA 0.847 57.259 56.400 0.020 0.000 0.859 279 E CB -0.584 29.130 29.700 0.023 0.000 0.780 279 E HN 0.288 nan 8.360 nan 0.000 0.523 280 R N 0.132 120.637 120.500 0.008 0.000 2.299 280 R HA 0.242 4.584 4.340 0.004 0.000 0.197 280 R C 2.299 178.555 176.300 -0.073 0.000 0.971 280 R CA 0.194 56.289 56.100 -0.007 0.000 1.030 280 R CB -0.095 30.216 30.300 0.018 0.000 0.932 280 R HN 0.218 nan 8.270 nan 0.000 0.477 281 I N 1.375 121.908 120.570 -0.061 0.000 2.226 281 I HA -0.187 3.985 4.170 0.004 0.000 0.245 281 I C -0.837 175.246 176.117 -0.057 0.000 1.100 281 I CA 1.247 62.495 61.300 -0.087 0.000 1.374 281 I CB -0.920 37.063 38.000 -0.028 0.000 1.057 281 I HN 0.044 nan 8.210 nan 0.000 0.413 282 P HA -0.204 nan 4.420 nan 0.000 0.215 282 P C 1.491 178.800 177.300 0.015 0.000 1.157 282 P CA 1.936 65.048 63.100 0.019 0.000 0.874 282 P CB -0.044 31.676 31.700 0.033 0.000 0.790 283 A N -0.082 122.740 122.820 0.002 0.000 1.902 283 A HA -0.119 4.203 4.320 0.004 0.000 0.217 283 A C 2.345 179.928 177.584 -0.002 0.000 1.181 283 A CA 2.161 54.213 52.037 0.025 0.000 0.623 283 A CB -1.624 17.404 19.000 0.046 0.000 0.818 283 A HN 0.196 nan 8.150 nan 0.000 0.443 284 A N -0.925 121.784 122.820 -0.184 0.000 1.902 284 A HA -0.227 4.095 4.320 0.004 0.000 0.217 284 A C 2.411 179.929 177.584 -0.111 0.000 1.181 284 A CA 1.745 53.495 52.037 -0.479 0.000 0.623 284 A CB -1.519 16.779 19.000 -1.169 0.000 0.818 284 A HN 0.919 nan 8.150 nan 0.000 0.443 285 C N -0.575 118.707 119.300 -0.029 0.000 2.398 285 C HA -0.170 4.292 4.460 0.004 0.000 0.276 285 C C 2.590 177.650 174.990 0.116 0.000 1.222 285 C CA 1.990 61.067 59.018 0.098 0.000 1.746 285 C CB -1.098 26.701 27.740 0.098 0.000 2.039 285 C HN 0.688 nan 8.230 nan 0.000 0.470 286 E N 0.516 120.769 120.200 0.089 0.000 2.072 286 E HA -0.174 4.179 4.350 0.004 0.000 0.191 286 E C 2.057 178.704 176.600 0.079 0.000 0.985 286 E CA 1.782 58.238 56.400 0.093 0.000 0.801 286 E CB -0.371 29.405 29.700 0.127 0.000 0.750 286 E HN 0.783 nan 8.360 nan 0.000 0.452 287 E N -0.199 120.080 120.200 0.132 0.000 2.152 287 E HA -0.080 4.272 4.350 0.004 0.000 0.192 287 E C 1.857 178.517 176.600 0.101 0.000 0.983 287 E CA 0.890 57.374 56.400 0.140 0.000 0.818 287 E CB -0.219 29.644 29.700 0.272 0.000 0.758 287 E HN 0.329 nan 8.360 nan 0.000 0.467 288 L N -0.096 121.251 121.223 0.208 0.000 2.093 288 L HA -0.094 4.248 4.340 0.004 0.000 0.208 288 L C 2.440 179.536 176.870 0.377 0.000 1.085 288 L CA 0.705 55.733 54.840 0.314 0.000 0.755 288 L CB -0.363 41.949 42.059 0.421 0.000 0.904 288 L HN 0.203 nan 8.230 nan 0.000 0.435 289 L N -0.457 120.880 121.223 0.190 0.000 2.079 289 L HA -0.238 4.104 4.340 0.004 0.000 0.210 289 L C 2.881 179.527 176.870 -0.373 0.000 1.081 289 L CA 1.220 55.919 54.840 -0.236 0.000 0.752 289 L CB -0.445 41.296 42.059 -0.531 0.000 0.896 289 L HN 0.267 nan 8.230 nan 0.000 0.433 290 R N 0.159 120.472 120.500 -0.311 0.000 2.062 290 R HA -0.203 4.140 4.340 0.004 0.000 0.231 290 R C 2.474 178.607 176.300 -0.278 0.000 1.136 290 R CA 1.606 57.542 56.100 -0.272 0.000 0.948 290 R CB -0.094 30.145 30.300 -0.102 0.000 0.845 290 R HN 0.081 nan 8.270 nan 0.000 0.430 291 R N -0.249 120.044 120.500 -0.344 0.000 2.115 291 R HA -0.048 4.295 4.340 0.004 0.000 0.226 291 R C 0.542 176.307 176.300 -0.893 0.000 1.100 291 R CA 1.426 57.126 56.100 -0.666 0.000 0.980 291 R CB -0.087 29.650 30.300 -0.938 0.000 0.875 291 R HN 0.206 nan 8.270 nan 0.000 0.445 292 F N 0.278 120.118 119.950 -0.183 0.000 2.850 292 F HA 0.428 4.958 4.527 0.004 0.000 0.306 292 F C 0.358 176.027 175.800 -0.219 0.000 1.162 292 F CA -0.537 57.295 58.000 -0.280 0.000 1.327 292 F CB -0.010 38.822 39.000 -0.278 0.000 0.953 292 F HN -0.146 nan 8.300 nan 0.000 0.507 293 S N 1.707 117.295 115.700 -0.188 0.000 2.558 293 S HA 0.201 4.674 4.470 0.004 0.000 0.287 293 S C 0.902 175.300 174.600 -0.337 0.000 1.321 293 S CA 0.100 58.139 58.200 -0.270 0.000 1.048 293 S CB 0.406 63.416 63.200 -0.315 0.000 0.844 293 S HN 0.568 nan 8.310 nan 0.000 0.512 294 L N 2.346 123.388 121.223 -0.302 0.000 3.515 294 L HA 0.578 4.921 4.340 0.004 0.000 0.322 294 L C -0.885 175.818 176.870 -0.279 0.000 1.225 294 L CA -0.548 54.110 54.840 -0.303 0.000 1.104 294 L CB 0.253 42.250 42.059 -0.103 0.000 1.506 294 L HN 0.347 nan 8.230 nan 0.000 0.624 295 V N 1.801 121.542 119.914 -0.289 0.000 2.547 295 V HA 0.868 4.990 4.120 0.004 0.000 0.299 295 V C 0.150 176.053 176.094 -0.319 0.000 1.040 295 V CA 0.018 62.173 62.300 -0.243 0.000 0.913 295 V CB 1.589 33.316 31.823 -0.159 0.000 0.992 295 V HN 0.329 nan 8.190 nan 0.000 0.449 296 A N 3.249 125.891 122.820 -0.297 0.000 2.611 296 A HA 0.693 5.016 4.320 0.004 0.000 0.282 296 A C -0.771 176.713 177.584 -0.167 0.000 1.114 296 A CA -0.626 51.259 52.037 -0.253 0.000 0.800 296 A CB 0.708 19.445 19.000 -0.439 0.000 1.325 296 A HN 0.855 nan 8.150 nan 0.000 0.411 297 D N 1.482 121.841 120.400 -0.069 0.000 2.658 297 D HA 0.865 5.508 4.640 0.004 0.000 0.243 297 D C 0.555 176.888 176.300 0.055 0.000 1.159 297 D CA 0.068 54.037 54.000 -0.051 0.000 1.084 297 D CB 0.895 41.693 40.800 -0.004 0.000 1.227 297 D HN 0.890 nan 8.370 nan 0.000 0.636 298 G N -1.957 106.884 108.800 0.068 0.000 2.664 298 G HA2 0.574 4.537 3.960 0.004 0.000 0.303 298 G HA3 0.574 4.537 3.960 0.004 0.000 0.303 298 G C -1.127 173.794 174.900 0.036 0.000 1.243 298 G CA -0.734 44.382 45.100 0.025 0.000 0.826 298 G HN 0.451 nan 8.290 nan 0.000 0.498 299 R N -1.373 119.142 120.500 0.025 0.000 2.810 299 R HA 0.647 4.989 4.340 0.004 0.000 0.266 299 R C -1.500 174.879 176.300 0.132 0.000 1.061 299 R CA -0.698 55.451 56.100 0.082 0.000 0.943 299 R CB 1.497 31.872 30.300 0.126 0.000 1.237 299 R HN 0.637 nan 8.270 nan 0.000 0.459 300 I N 1.066 121.725 120.570 0.148 0.000 2.608 300 I HA 0.304 4.477 4.170 0.004 0.000 0.295 300 I C -0.730 175.469 176.117 0.137 0.000 1.049 300 I CA -1.063 60.328 61.300 0.152 0.000 1.063 300 I CB 1.518 39.579 38.000 0.101 0.000 1.248 300 I HN 0.229 nan 8.210 nan 0.000 0.424 301 L N 6.046 127.351 121.223 0.136 0.000 2.410 301 L HA 0.125 4.468 4.340 0.004 0.000 0.273 301 L C 1.524 178.396 176.870 0.003 0.000 1.144 301 L CA 0.460 55.313 54.840 0.020 0.000 0.863 301 L CB 0.996 43.093 42.059 0.064 0.000 1.140 301 L HN 0.821 nan 8.230 nan 0.000 0.463 302 T N -1.599 112.920 114.554 -0.058 0.000 3.067 302 T HA 0.066 4.418 4.350 0.004 0.000 0.257 302 T C 0.739 175.425 174.700 -0.022 0.000 1.105 302 T CA 0.435 62.515 62.100 -0.033 0.000 1.104 302 T CB 0.162 68.992 68.868 -0.064 0.000 0.925 302 T HN 0.633 nan 8.240 nan 0.000 0.498 303 S N -0.253 115.434 115.700 -0.020 0.000 2.636 303 S HA 0.460 4.932 4.470 0.004 0.000 0.268 303 S C -2.101 172.511 174.600 0.020 0.000 1.159 303 S CA -1.162 57.041 58.200 0.007 0.000 0.815 303 S CB 1.014 64.225 63.200 0.018 0.000 1.130 303 S HN 0.050 nan 8.310 nan 0.000 0.471 304 D N 1.201 121.617 120.400 0.028 0.000 2.455 304 D HA 0.448 5.090 4.640 0.004 0.000 0.241 304 D C -0.941 175.412 176.300 0.088 0.000 1.138 304 D CA 0.988 55.009 54.000 0.035 0.000 0.877 304 D CB 0.143 40.951 40.800 0.014 0.000 1.187 304 D HN 0.525 nan 8.370 nan 0.000 0.451 305 Y N 0.681 120.901 120.300 -0.133 0.000 2.390 305 Y HA 0.156 4.709 4.550 0.004 0.000 0.324 305 Y C -1.058 174.761 175.900 -0.136 0.000 1.151 305 Y CA -0.938 57.026 58.100 -0.228 0.000 1.053 305 Y CB 1.248 39.414 38.460 -0.490 0.000 1.277 305 Y HN 0.303 nan 8.280 nan 0.000 0.432 306 E N 5.921 125.850 120.200 -0.451 0.000 2.194 306 E HA 0.323 4.675 4.350 0.004 0.000 0.284 306 E C -1.858 174.324 176.600 -0.696 0.000 1.035 306 E CA -0.413 55.729 56.400 -0.430 0.000 0.836 306 E CB 0.611 30.170 29.700 -0.236 0.000 1.070 306 E HN 0.465 nan 8.360 nan 0.000 0.401 307 F N 5.182 124.758 119.950 -0.622 0.000 2.499 307 F HA 0.233 4.763 4.527 0.005 0.000 0.333 307 F C -0.338 175.386 175.800 -0.125 0.000 1.138 307 F CA -0.570 57.170 58.000 -0.433 0.000 0.945 307 F CB 0.552 39.418 39.000 -0.223 0.000 1.181 307 F HN 0.648 nan 8.300 nan 0.000 0.435 308 H N 4.092 122.823 119.070 -0.565 0.000 2.692 308 H HA -0.195 4.363 4.556 0.004 0.000 0.316 308 H C 1.392 176.561 175.328 -0.265 0.000 1.176 308 H CA 1.145 56.918 56.048 -0.458 0.000 1.142 308 H CB -1.060 28.331 29.762 -0.617 0.000 1.475 308 H HN 1.216 nan 8.280 nan 0.000 0.423 309 G N -1.084 107.620 108.800 -0.159 0.000 2.162 309 G HA2 -0.310 3.652 3.960 0.004 0.000 0.260 309 G HA3 -0.310 3.652 3.960 0.004 0.000 0.260 309 G C 0.239 175.096 174.900 -0.072 0.000 0.976 309 G CA 0.314 45.355 45.100 -0.098 0.000 0.655 309 G HN 0.469 nan 8.290 nan 0.000 0.533 310 V N 1.503 121.352 119.914 -0.108 0.000 2.459 310 V HA 0.467 4.589 4.120 0.004 0.000 0.295 310 V C 0.095 176.102 176.094 -0.144 0.000 1.029 310 V CA -1.044 61.179 62.300 -0.128 0.000 0.874 310 V CB 1.877 33.550 31.823 -0.251 0.000 0.985 310 V HN 0.275 nan 8.190 nan 0.000 0.438 311 Q N 4.901 124.672 119.800 -0.049 0.000 2.324 311 Q HA 0.395 4.738 4.340 0.004 0.000 0.257 311 Q C -0.676 175.372 176.000 0.079 0.000 1.080 311 Q CA 0.109 55.915 55.803 0.005 0.000 0.907 311 Q CB 1.023 29.806 28.738 0.074 0.000 1.274 311 Q HN 0.574 nan 8.270 nan 0.000 0.434 312 L N 1.995 123.210 121.223 -0.012 0.000 2.312 312 L HA 0.434 4.776 4.340 0.004 0.000 0.281 312 L C 0.464 177.406 176.870 0.120 0.000 1.070 312 L CA -0.476 54.420 54.840 0.092 0.000 0.805 312 L CB 0.882 42.919 42.059 -0.037 0.000 1.174 312 L HN 0.292 nan 8.230 nan 0.000 0.434 313 K N 2.826 123.322 120.400 0.161 0.000 2.164 313 K HA 0.246 4.569 4.320 0.004 0.000 0.258 313 K C -0.306 176.327 176.600 0.054 0.000 0.951 313 K CA -0.836 55.425 56.287 -0.043 0.000 0.844 313 K CB 1.448 33.675 32.500 -0.455 0.000 1.099 313 K HN 0.407 nan 8.250 nan 0.000 0.435 314 K N 1.930 122.341 120.400 0.019 0.000 2.543 314 K HA -0.127 4.196 4.320 0.004 0.000 0.279 314 K C 0.552 177.193 176.600 0.068 0.000 1.001 314 K CA 1.746 58.055 56.287 0.037 0.000 1.088 314 K CB -0.129 32.381 32.500 0.017 0.000 0.863 314 K HN 0.867 nan 8.250 nan 0.000 0.488 315 G N 3.110 111.967 108.800 0.096 0.000 2.234 315 G HA2 -0.217 3.746 3.960 0.004 0.000 0.235 315 G HA3 -0.217 3.746 3.960 0.004 0.000 0.235 315 G C -0.358 174.658 174.900 0.193 0.000 0.997 315 G CA 0.143 45.315 45.100 0.120 0.000 0.623 315 G HN 0.725 nan 8.290 nan 0.000 0.514 316 D N 1.707 122.273 120.400 0.276 0.000 2.414 316 D HA 0.410 5.053 4.640 0.004 0.000 0.242 316 D C 0.898 177.430 176.300 0.387 0.000 1.129 316 D CA 0.485 54.750 54.000 0.442 0.000 0.885 316 D CB 0.544 41.794 40.800 0.750 0.000 1.198 316 D HN 0.528 nan 8.370 nan 0.000 0.437 317 Q N 0.827 120.835 119.800 0.347 0.000 2.230 317 Q HA 0.589 4.931 4.340 0.004 0.000 0.248 317 Q C -0.309 175.906 176.000 0.359 0.000 0.915 317 Q CA -0.590 55.368 55.803 0.259 0.000 0.900 317 Q CB 2.397 31.207 28.738 0.120 0.000 1.229 317 Q HN 0.460 nan 8.270 nan 0.000 0.439 318 I N 2.506 123.242 120.570 0.276 0.000 2.478 318 I HA 0.233 4.406 4.170 0.004 0.000 0.287 318 I C -1.581 174.597 176.117 0.101 0.000 1.042 318 I CA -1.080 60.392 61.300 0.286 0.000 1.067 318 I CB 1.202 39.367 38.000 0.274 0.000 1.233 318 I HN 0.496 nan 8.210 nan 0.000 0.431 319 L N 8.347 129.645 121.223 0.126 0.000 2.319 319 L HA 0.407 4.750 4.340 0.004 0.000 0.280 319 L C -1.092 175.786 176.870 0.014 0.000 1.099 319 L CA 0.317 55.182 54.840 0.041 0.000 0.828 319 L CB 0.770 42.885 42.059 0.094 0.000 1.150 319 L HN 0.557 nan 8.230 nan 0.000 0.442 320 L N 7.631 128.825 121.223 -0.048 0.000 2.502 320 L HA 0.389 4.732 4.340 0.004 0.000 0.247 320 L C -2.231 174.675 176.870 0.059 0.000 1.180 320 L CA -1.656 53.109 54.840 -0.125 0.000 0.956 320 L CB 0.918 42.629 42.059 -0.581 0.000 1.282 320 L HN 0.491 nan 8.230 nan 0.000 0.470 321 P HA 0.110 nan 4.420 nan 0.000 0.269 321 P C 0.243 177.519 177.300 -0.039 0.000 1.252 321 P CA -0.086 63.005 63.100 -0.016 0.000 0.780 321 P CB 1.017 32.724 31.700 0.011 0.000 0.829 322 Q N 2.795 122.574 119.800 -0.035 0.000 2.152 322 Q HA -0.212 4.130 4.340 0.004 0.000 0.206 322 Q C 1.913 177.825 176.000 -0.148 0.000 0.985 322 Q CA 1.746 57.511 55.803 -0.063 0.000 0.863 322 Q CB -0.595 28.074 28.738 -0.115 0.000 0.904 322 Q HN 0.513 nan 8.270 nan 0.000 0.422 323 M N -0.261 119.184 119.600 -0.259 0.000 2.144 323 M HA -0.225 4.258 4.480 0.004 0.000 0.260 323 M C 1.442 177.604 176.300 -0.229 0.000 1.067 323 M CA 1.560 56.670 55.300 -0.317 0.000 1.095 323 M CB -0.037 32.245 32.600 -0.530 0.000 1.365 323 M HN 0.299 nan 8.290 nan 0.000 0.406 324 L N -0.621 120.500 121.223 -0.170 0.000 2.217 324 L HA -0.130 4.213 4.340 0.004 0.000 0.211 324 L C 2.396 179.206 176.870 -0.101 0.000 1.107 324 L CA 0.685 55.457 54.840 -0.113 0.000 0.783 324 L CB -0.486 41.529 42.059 -0.073 0.000 0.919 324 L HN 0.323 nan 8.230 nan 0.000 0.442 325 S N 0.286 115.932 115.700 -0.088 0.000 2.359 325 S HA -0.148 4.325 4.470 0.004 0.000 0.224 325 S C 1.915 176.472 174.600 -0.071 0.000 1.035 325 S CA 1.485 59.639 58.200 -0.077 0.000 1.018 325 S CB -0.508 62.652 63.200 -0.068 0.000 0.876 325 S HN 0.601 nan 8.310 nan 0.000 0.448 326 G N 0.529 109.291 108.800 -0.064 0.000 2.712 326 G HA2 0.105 4.067 3.960 0.004 0.000 0.212 326 G HA3 0.105 4.067 3.960 0.004 0.000 0.212 326 G C 1.097 175.941 174.900 -0.094 0.000 1.142 326 G CA 0.052 45.122 45.100 -0.050 0.000 0.789 326 G HN 0.435 nan 8.290 nan 0.000 0.535 327 L N 0.082 121.235 121.223 -0.116 0.000 2.529 327 L HA 0.171 4.513 4.340 0.004 0.000 0.223 327 L C 0.591 177.401 176.870 -0.100 0.000 1.113 327 L CA -0.267 54.499 54.840 -0.123 0.000 0.861 327 L CB 0.044 42.023 42.059 -0.134 0.000 1.012 327 L HN 0.012 nan 8.230 nan 0.000 0.461 328 D N 1.803 122.149 120.400 -0.092 0.000 2.412 328 D HA -0.083 4.560 4.640 0.004 0.000 0.257 328 D C 1.274 177.526 176.300 -0.079 0.000 1.217 328 D CA 0.128 54.077 54.000 -0.085 0.000 0.897 328 D CB 1.141 41.890 40.800 -0.084 0.000 1.132 328 D HN 0.394 nan 8.370 nan 0.000 0.493 329 E N 3.481 123.634 120.200 -0.078 0.000 2.265 329 E HA -0.209 4.144 4.350 0.004 0.000 0.196 329 E C 1.284 177.845 176.600 -0.066 0.000 0.996 329 E CA 0.784 57.139 56.400 -0.075 0.000 0.832 329 E CB -0.006 29.649 29.700 -0.075 0.000 0.756 329 E HN 0.419 nan 8.360 nan 0.000 0.491 330 R N 0.601 121.063 120.500 -0.063 0.000 2.189 330 R HA -0.037 4.306 4.340 0.004 0.000 0.223 330 R C 1.869 178.137 176.300 -0.053 0.000 1.092 330 R CA 1.467 57.533 56.100 -0.056 0.000 0.989 330 R CB -0.046 30.220 30.300 -0.058 0.000 0.876 330 R HN 0.390 nan 8.270 nan 0.000 0.457 331 E N -0.257 119.908 120.200 -0.058 0.000 2.251 331 E HA 0.082 4.435 4.350 0.004 0.000 0.194 331 E C -0.042 176.531 176.600 -0.046 0.000 0.964 331 E CA 0.355 56.724 56.400 -0.052 0.000 0.868 331 E CB 0.418 30.084 29.700 -0.056 0.000 0.828 331 E HN 0.207 nan 8.360 nan 0.000 0.481 332 N N 0.542 119.209 118.700 -0.054 0.000 2.533 332 N HA 0.260 5.002 4.740 0.004 0.000 0.289 332 N C -1.142 174.327 175.510 -0.069 0.000 1.103 332 N CA -0.138 52.880 53.050 -0.053 0.000 0.877 332 N CB 2.028 40.483 38.487 -0.053 0.000 1.419 332 N HN -0.017 nan 8.380 nan 0.000 0.517 333 A N 0.622 123.402 122.820 -0.065 0.000 2.520 333 A HA 0.154 4.476 4.320 0.004 0.000 0.235 333 A C 0.840 178.349 177.584 -0.126 0.000 1.065 333 A CA 0.143 52.129 52.037 -0.085 0.000 0.764 333 A CB -0.251 18.708 19.000 -0.069 0.000 1.002 333 A HN 0.967 nan 8.150 nan 0.000 0.502 334 C N 1.947 121.136 119.300 -0.185 0.000 3.727 334 C HA -0.096 4.366 4.460 0.004 0.000 0.293 334 C C -0.516 174.331 174.990 -0.239 0.000 1.339 334 C CA 0.034 58.850 59.018 -0.336 0.000 2.150 334 C CB -2.276 25.153 27.740 -0.518 0.000 1.383 334 C HN 0.859 nan 8.230 nan 0.000 0.614 335 P HA -0.141 nan 4.420 nan 0.000 0.223 335 P C 1.363 178.595 177.300 -0.113 0.000 1.151 335 P CA 1.449 64.477 63.100 -0.120 0.000 0.787 335 P CB 0.032 31.666 31.700 -0.111 0.000 0.788 336 M N -1.351 118.212 119.600 -0.062 0.000 2.595 336 M HA 0.037 4.520 4.480 0.004 0.000 0.248 336 M C 0.904 177.247 176.300 0.071 0.000 1.119 336 M CA 0.315 55.602 55.300 -0.022 0.000 1.079 336 M CB -1.594 31.025 32.600 0.032 0.000 1.472 336 M HN 0.114 nan 8.290 nan 0.000 0.501 337 H N 0.204 119.205 119.070 -0.115 0.000 2.580 337 H HA 0.314 4.873 4.556 0.004 0.000 0.322 337 H C -0.338 174.906 175.328 -0.140 0.000 1.082 337 H CA -0.737 55.259 56.048 -0.086 0.000 1.383 337 H CB 1.665 31.405 29.762 -0.037 0.000 1.450 337 H HN -0.172 nan 8.280 nan 0.000 0.505 338 V N 3.853 123.713 119.914 -0.090 0.000 2.408 338 V HA -0.018 4.104 4.120 0.004 0.000 0.267 338 V C 0.159 176.229 176.094 -0.041 0.000 1.047 338 V CA -0.074 62.098 62.300 -0.214 0.000 0.937 338 V CB 0.881 32.328 31.823 -0.626 0.000 0.999 338 V HN 0.747 nan 8.190 nan 0.000 0.472 339 D N 4.279 124.671 120.400 -0.014 0.000 2.440 339 D HA 0.344 4.987 4.640 0.004 0.000 0.252 339 D C 0.472 176.853 176.300 0.135 0.000 1.180 339 D CA -0.587 53.430 54.000 0.028 0.000 0.894 339 D CB 0.959 41.792 40.800 0.055 0.000 1.111 339 D HN 0.215 nan 8.370 nan 0.000 0.544 340 F N 1.412 121.454 119.950 0.154 0.000 2.408 340 F HA -0.032 4.497 4.527 0.004 0.000 0.300 340 F C 2.171 178.021 175.800 0.083 0.000 1.090 340 F CA 0.491 58.565 58.000 0.125 0.000 1.427 340 F CB -0.475 38.615 39.000 0.151 0.000 1.070 340 F HN 0.298 nan 8.300 nan 0.000 0.549 341 S N -0.900 114.936 115.700 0.228 0.000 2.577 341 S HA 0.069 4.541 4.470 0.004 0.000 0.219 341 S C 0.872 175.534 174.600 0.103 0.000 0.962 341 S CA -0.508 57.776 58.200 0.140 0.000 0.921 341 S CB -0.273 62.987 63.200 0.099 0.000 0.789 341 S HN 0.181 nan 8.310 nan 0.000 0.497 342 R N 1.799 122.365 120.500 0.110 0.000 2.502 342 R HA -0.020 4.323 4.340 0.004 0.000 0.292 342 R C 1.427 177.765 176.300 0.064 0.000 0.998 342 R CA 0.215 56.359 56.100 0.074 0.000 1.056 342 R CB 0.303 30.646 30.300 0.072 0.000 0.939 342 R HN 0.140 nan 8.270 nan 0.000 0.411 343 Q N 3.110 122.936 119.800 0.044 0.000 2.046 343 Q HA -0.056 4.287 4.340 0.004 0.000 0.200 343 Q C -0.306 175.714 176.000 0.033 0.000 0.975 343 Q CA 1.699 57.524 55.803 0.037 0.000 0.836 343 Q CB 0.446 29.199 28.738 0.026 0.000 0.896 343 Q HN 0.347 nan 8.270 nan 0.000 0.428 344 K N 0.695 121.110 120.400 0.025 0.000 2.521 344 K HA 0.305 4.627 4.320 0.004 0.000 0.248 344 K C -1.473 175.140 176.600 0.022 0.000 0.978 344 K CA -0.482 55.816 56.287 0.018 0.000 0.947 344 K CB 1.869 34.372 32.500 0.005 0.000 1.165 344 K HN -0.086 nan 8.250 nan 0.000 0.445 345 V N 2.236 122.173 119.914 0.039 0.000 2.356 345 V HA 0.071 4.193 4.120 0.004 0.000 0.258 345 V C 0.612 176.731 176.094 0.042 0.000 1.065 345 V CA -0.283 62.056 62.300 0.065 0.000 0.935 345 V CB 0.785 32.678 31.823 0.117 0.000 1.061 345 V HN 0.597 nan 8.190 nan 0.000 0.484 346 S N 5.189 120.896 115.700 0.012 0.000 2.475 346 S HA 0.674 5.146 4.470 0.004 0.000 0.281 346 S C -0.526 174.077 174.600 0.005 0.000 1.198 346 S CA -0.396 57.779 58.200 -0.043 0.000 1.063 346 S CB 0.158 63.333 63.200 -0.042 0.000 0.972 346 S HN 1.089 nan 8.310 nan 0.000 0.486 347 H N 0.029 119.073 119.070 -0.043 0.000 3.003 347 H HA 0.495 5.054 4.556 0.004 0.000 0.327 347 H C -0.594 174.702 175.328 -0.053 0.000 1.353 347 H CA -0.468 55.537 56.048 -0.072 0.000 1.142 347 H CB 0.667 30.370 29.762 -0.099 0.000 1.864 347 H HN 0.314 nan 8.280 nan 0.000 0.529 348 T N -1.746 112.880 114.554 0.120 0.000 3.448 348 T HA 0.188 4.541 4.350 0.004 0.000 0.271 348 T C 0.367 175.120 174.700 0.087 0.000 1.002 348 T CA 0.036 62.194 62.100 0.097 0.000 0.995 348 T CB -0.397 68.475 68.868 0.007 0.000 1.153 348 T HN 0.634 nan 8.240 nan 0.000 0.510 349 T N 1.170 115.828 114.554 0.173 0.000 2.833 349 T HA 0.049 4.402 4.350 0.004 0.000 0.269 349 T C 0.445 174.927 174.700 -0.363 0.000 1.054 349 T CA 1.169 63.091 62.100 -0.296 0.000 1.135 349 T CB -0.360 68.066 68.868 -0.737 0.000 0.869 349 T HN 0.503 nan 8.240 nan 0.000 0.466 350 F N 1.168 121.120 119.950 0.004 0.000 2.645 350 F HA 0.469 4.998 4.527 0.004 0.000 0.300 350 F C 1.580 177.346 175.800 -0.056 0.000 1.115 350 F CA -0.274 57.702 58.000 -0.040 0.000 1.355 350 F CB -0.439 38.545 39.000 -0.026 0.000 1.026 350 F HN 0.277 nan 8.300 nan 0.000 0.536 351 G N 0.038 108.863 108.800 0.041 0.000 2.660 351 G HA2 -0.073 3.889 3.960 0.004 0.000 0.247 351 G HA3 -0.073 3.889 3.960 0.004 0.000 0.247 351 G C -1.456 173.440 174.900 -0.007 0.000 1.328 351 G CA -0.660 44.381 45.100 -0.098 0.000 0.884 351 G HN 0.527 nan 8.290 nan 0.000 0.531 352 H N -1.097 117.830 119.070 -0.238 0.000 3.112 352 H HA 0.673 5.232 4.556 0.004 0.000 0.347 352 H C 0.485 175.806 175.328 -0.011 0.000 1.188 352 H CA 1.810 57.809 56.048 -0.081 0.000 1.240 352 H CB 1.306 31.062 29.762 -0.010 0.000 1.920 352 H HN 2.686 nan 8.280 nan 0.000 0.535 353 G N 1.104 109.703 108.800 -0.335 0.000 2.615 353 G HA2 -0.231 3.731 3.960 0.004 0.000 0.218 353 G HA3 -0.231 3.731 3.960 0.004 0.000 0.218 353 G C 1.093 175.971 174.900 -0.037 0.000 1.339 353 G CA 0.435 45.488 45.100 -0.079 0.000 0.884 353 G HN 1.415 nan 8.290 nan 0.000 0.559 354 S N -1.044 114.662 115.700 0.010 0.000 2.474 354 S HA -0.060 4.413 4.470 0.004 0.000 0.235 354 S C 1.335 175.808 174.600 -0.213 0.000 0.997 354 S CA 1.839 59.963 58.200 -0.127 0.000 0.949 354 S CB -0.295 62.765 63.200 -0.234 0.000 0.766 354 S HN 0.747 nan 8.310 nan 0.000 0.517 355 H N 0.413 119.475 119.070 -0.014 0.000 2.519 355 H HA 0.347 4.905 4.556 0.004 0.000 0.289 355 H C 0.723 176.034 175.328 -0.027 0.000 1.040 355 H CA -0.420 55.624 56.048 -0.007 0.000 1.165 355 H CB -0.136 29.634 29.762 0.014 0.000 1.462 355 H HN 0.325 nan 8.280 nan 0.000 0.555 359 G N -0.187 108.582 108.800 -0.051 0.000 3.434 359 G HA2 0.213 4.176 3.960 0.004 0.000 0.258 359 G HA3 0.213 4.176 3.960 0.004 0.000 0.258 359 G C 0.729 175.536 174.900 -0.156 0.000 1.128 359 G CA 0.306 45.381 45.100 -0.041 0.000 0.792 359 G HN 0.407 nan 8.290 nan 0.000 0.539 360 Q N -0.173 119.397 119.800 -0.382 0.000 2.119 360 Q HA -0.082 4.261 4.340 0.004 0.000 0.201 360 Q C 1.960 177.684 176.000 -0.460 0.000 0.972 360 Q CA 0.921 56.267 55.803 -0.763 0.000 0.847 360 Q CB -0.096 27.970 28.738 -1.120 0.000 0.903 360 Q HN 0.521 nan 8.270 nan 0.000 0.433 361 H N 0.333 119.286 119.070 -0.194 0.000 2.321 361 H HA -0.127 4.431 4.556 0.004 0.000 0.300 361 H C 2.232 177.532 175.328 -0.048 0.000 1.087 361 H CA 1.326 57.315 56.048 -0.098 0.000 1.319 361 H CB -0.170 29.552 29.762 -0.066 0.000 1.379 361 H HN 0.174 nan 8.280 nan 0.000 0.501 362 L N 1.099 122.369 121.223 0.078 0.000 2.017 362 L HA -0.075 4.268 4.340 0.004 0.000 0.208 362 L C 2.614 179.520 176.870 0.060 0.000 1.073 362 L CA 1.899 56.776 54.840 0.063 0.000 0.745 362 L CB -0.907 41.186 42.059 0.057 0.000 0.894 362 L HN 0.165 nan 8.230 nan 0.000 0.432 363 A N -0.302 122.541 122.820 0.038 0.000 1.883 363 A HA -0.244 4.078 4.320 0.004 0.000 0.217 363 A C 2.463 180.126 177.584 0.130 0.000 1.186 363 A CA 2.033 54.130 52.037 0.100 0.000 0.624 363 A CB -0.634 18.462 19.000 0.160 0.000 0.822 363 A HN 0.518 nan 8.150 nan 0.000 0.444 364 R N -1.327 119.217 120.500 0.073 0.000 2.092 364 R HA -0.081 4.262 4.340 0.004 0.000 0.231 364 R C 2.136 178.517 176.300 0.134 0.000 1.119 364 R CA 1.300 57.461 56.100 0.103 0.000 0.970 364 R CB -0.516 29.808 30.300 0.040 0.000 0.864 364 R HN 0.514 nan 8.270 nan 0.000 0.440 365 L N 1.478 122.777 121.223 0.127 0.000 2.017 365 L HA -0.208 4.134 4.340 0.004 0.000 0.208 365 L C 2.076 179.082 176.870 0.226 0.000 1.073 365 L CA 1.803 56.734 54.840 0.152 0.000 0.745 365 L CB -0.398 41.737 42.059 0.126 0.000 0.894 365 L HN 0.116 nan 8.230 nan 0.000 0.432 366 Q N -0.573 119.376 119.800 0.248 0.000 2.096 366 Q HA -0.210 4.133 4.340 0.004 0.000 0.204 366 Q C 2.252 178.558 176.000 0.510 0.000 0.982 366 Q CA 2.207 58.266 55.803 0.428 0.000 0.850 366 Q CB -0.268 28.617 28.738 0.246 0.000 0.901 366 Q HN 0.600 nan 8.270 nan 0.000 0.422 367 I N 0.146 120.932 120.570 0.361 0.000 2.202 367 I HA -0.273 3.900 4.170 0.004 0.000 0.242 367 I C 2.135 178.400 176.117 0.247 0.000 1.091 367 I CA 1.110 62.616 61.300 0.344 0.000 1.368 367 I CB -0.198 38.010 38.000 0.348 0.000 1.058 367 I HN 0.172 nan 8.210 nan 0.000 0.410 368 I N -0.123 120.567 120.570 0.201 0.000 2.252 368 I HA -0.228 3.945 4.170 0.004 0.000 0.245 368 I C 2.516 178.715 176.117 0.137 0.000 1.102 368 I CA 0.986 62.370 61.300 0.142 0.000 1.385 368 I CB -0.267 37.802 38.000 0.116 0.000 1.064 368 I HN 0.006 nan 8.210 nan 0.000 0.414 369 V N 0.597 120.620 119.914 0.182 0.000 2.287 369 V HA -0.317 3.806 4.120 0.004 0.000 0.248 369 V C 2.523 178.675 176.094 0.097 0.000 1.053 369 V CA 2.567 64.967 62.300 0.166 0.000 1.027 369 V CB -0.929 31.056 31.823 0.269 0.000 0.646 369 V HN 0.475 nan 8.190 nan 0.000 0.447 370 T N 0.568 115.178 114.554 0.094 0.000 2.635 370 T HA -0.206 4.147 4.350 0.004 0.000 0.267 370 T C 1.866 176.581 174.700 0.026 0.000 1.040 370 T CA 1.905 64.007 62.100 0.004 0.000 1.156 370 T CB -0.377 68.540 68.868 0.081 0.000 0.863 370 T HN 0.302 nan 8.240 nan 0.000 0.430 371 L N 0.324 121.581 121.223 0.056 0.000 2.012 371 L HA -0.147 4.196 4.340 0.004 0.000 0.210 371 L C 2.727 179.641 176.870 0.073 0.000 1.073 371 L CA 1.563 56.434 54.840 0.052 0.000 0.748 371 L CB -0.529 41.559 42.059 0.048 0.000 0.891 371 L HN 0.246 nan 8.230 nan 0.000 0.431 372 K N -0.265 120.173 120.400 0.064 0.000 2.009 372 K HA -0.172 4.150 4.320 0.004 0.000 0.210 372 K C 2.110 178.737 176.600 0.044 0.000 1.049 372 K CA 1.389 57.708 56.287 0.053 0.000 0.929 372 K CB -0.059 32.473 32.500 0.053 0.000 0.714 372 K HN 0.232 nan 8.250 nan 0.000 0.440 373 E N -0.055 120.168 120.200 0.039 0.000 2.152 373 E HA -0.180 4.173 4.350 0.004 0.000 0.192 373 E C 1.694 178.275 176.600 -0.031 0.000 0.983 373 E CA 0.644 57.047 56.400 0.005 0.000 0.818 373 E CB -0.183 29.522 29.700 0.008 0.000 0.758 373 E HN 0.475 nan 8.360 nan 0.000 0.467 374 W N 1.467 122.649 121.300 -0.196 0.000 2.378 374 W HA -0.079 4.583 4.660 0.004 0.000 0.313 374 W C 1.839 178.234 176.519 -0.207 0.000 1.197 374 W CA 0.914 58.087 57.345 -0.287 0.000 1.304 374 W CB -0.360 28.859 29.460 -0.402 0.000 1.148 374 W HN 0.021 nan 8.180 nan 0.000 0.494 375 L N 0.800 122.127 121.223 0.174 0.000 2.201 375 L HA -0.205 4.138 4.340 0.004 0.000 0.212 375 L C 2.553 179.439 176.870 0.027 0.000 1.105 375 L CA 1.851 56.785 54.840 0.156 0.000 0.775 375 L CB -0.955 41.200 42.059 0.160 0.000 0.913 375 L HN 0.002 nan 8.230 nan 0.000 0.440 376 T N -3.639 110.904 114.554 -0.019 0.000 3.055 376 T HA -0.054 4.299 4.350 0.004 0.000 0.265 376 T C 1.897 176.539 174.700 -0.097 0.000 1.111 376 T CA 0.476 62.552 62.100 -0.041 0.000 1.118 376 T CB 0.042 68.893 68.868 -0.028 0.000 0.909 376 T HN 0.303 nan 8.240 nan 0.000 0.501 377 R N 0.220 120.606 120.500 -0.190 0.000 2.164 377 R HA 0.458 4.801 4.340 0.004 0.000 0.198 377 R C 0.463 176.541 176.300 -0.371 0.000 1.028 377 R CA 0.384 56.321 56.100 -0.273 0.000 1.083 377 R CB 0.493 30.584 30.300 -0.348 0.000 1.026 377 R HN 0.364 nan 8.270 nan 0.000 0.514 378 I N 2.703 122.957 120.570 -0.527 0.000 2.833 378 I HA 0.200 4.373 4.170 0.004 0.000 0.286 378 I C -1.975 174.072 176.117 -0.116 0.000 1.287 378 I CA -1.543 59.401 61.300 -0.594 0.000 1.046 378 I CB 1.907 39.049 38.000 -1.430 0.000 1.612 378 I HN -0.097 nan 8.210 nan 0.000 0.585 379 P HA -0.077 nan 4.420 nan 0.000 0.221 379 P C 0.189 177.595 177.300 0.177 0.000 1.150 379 P CA 1.199 64.377 63.100 0.130 0.000 0.800 379 P CB 0.451 32.179 31.700 0.047 0.000 0.787 380 D N -0.019 120.485 120.400 0.174 0.000 2.471 380 D HA 0.401 5.043 4.640 0.004 0.000 0.245 380 D C -0.882 175.586 176.300 0.280 0.000 1.116 380 D CA -0.759 53.305 54.000 0.107 0.000 0.853 380 D CB 0.619 41.464 40.800 0.075 0.000 1.123 380 D HN -0.078 nan 8.370 nan 0.000 0.540 381 F N 0.562 120.576 119.950 0.106 0.000 2.711 381 F HA 0.780 5.310 4.527 0.005 0.000 0.313 381 F C -0.866 175.004 175.800 0.117 0.000 1.141 381 F CA -1.024 57.098 58.000 0.204 0.000 0.941 381 F CB 0.931 40.093 39.000 0.269 0.000 1.349 381 F HN 0.155 nan 8.300 nan 0.000 0.464 382 S N 0.505 116.388 115.700 0.305 0.000 2.688 382 S HA 0.701 5.174 4.470 0.004 0.000 0.275 382 S C -1.392 173.311 174.600 0.172 0.000 1.175 382 S CA -1.077 57.187 58.200 0.107 0.000 0.818 382 S CB 1.418 64.636 63.200 0.031 0.000 1.157 382 S HN 0.749 nan 8.310 nan 0.000 0.482 383 I N 1.838 122.451 120.570 0.073 0.000 2.634 383 I HA 0.349 4.521 4.170 0.004 0.000 0.284 383 I C 1.245 177.397 176.117 0.057 0.000 1.124 383 I CA -0.219 61.118 61.300 0.062 0.000 1.417 383 I CB 0.379 38.389 38.000 0.016 0.000 1.396 383 I HN 1.000 nan 8.210 nan 0.000 0.571 384 A N 8.688 131.541 122.820 0.055 0.000 2.565 384 A HA 0.203 4.525 4.320 0.004 0.000 0.237 384 A C -2.084 175.510 177.584 0.016 0.000 1.053 384 A CA -0.625 51.431 52.037 0.031 0.000 0.755 384 A CB -0.990 18.022 19.000 0.020 0.000 0.980 384 A HN 0.504 nan 8.150 nan 0.000 0.506 385 P HA 0.218 nan 4.420 nan 0.000 0.262 385 P C 1.137 178.438 177.300 0.002 0.000 1.182 385 P CA 1.774 64.876 63.100 0.004 0.000 0.761 385 P CB 0.508 32.208 31.700 0.000 0.000 0.795 386 G N 1.990 110.792 108.800 0.002 0.000 2.212 386 G HA2 -0.244 3.719 3.960 0.004 0.000 0.266 386 G HA3 -0.244 3.719 3.960 0.004 0.000 0.266 386 G C 0.458 175.359 174.900 0.002 0.000 0.978 386 G CA 0.067 45.168 45.100 0.002 0.000 0.632 386 G HN 0.877 nan 8.290 nan 0.000 0.537 387 A N 0.521 123.342 122.820 0.002 0.000 2.450 387 A HA 0.588 4.911 4.320 0.004 0.000 0.255 387 A C 0.498 178.080 177.584 -0.004 0.000 1.096 387 A CA 0.284 52.320 52.037 -0.002 0.000 0.778 387 A CB 0.285 19.285 19.000 0.000 0.000 1.031 387 A HN 0.409 nan 8.150 nan 0.000 0.494 388 Q N 2.846 122.641 119.800 -0.008 0.000 2.400 388 Q HA 0.283 4.626 4.340 0.004 0.000 0.255 388 Q C -0.667 175.313 176.000 -0.032 0.000 1.008 388 Q CA -0.582 55.217 55.803 -0.007 0.000 0.841 388 Q CB 1.462 30.201 28.738 0.003 0.000 1.220 388 Q HN 0.605 nan 8.270 nan 0.000 0.474 389 I N 3.012 123.552 120.570 -0.050 0.000 2.517 389 I HA 0.034 4.207 4.170 0.004 0.000 0.285 389 I C 0.608 176.584 176.117 -0.235 0.000 1.106 389 I CA 0.174 61.388 61.300 -0.144 0.000 1.402 389 I CB 0.232 38.139 38.000 -0.155 0.000 1.399 389 I HN 0.331 nan 8.210 nan 0.000 0.535 390 Q N 6.143 125.788 119.800 -0.259 0.000 2.230 390 Q HA 0.436 4.779 4.340 0.004 0.000 0.253 390 Q C -0.287 175.486 176.000 -0.378 0.000 0.919 390 Q CA -0.429 55.253 55.803 -0.202 0.000 0.908 390 Q CB 2.152 30.845 28.738 -0.074 0.000 1.245 390 Q HN 0.474 nan 8.270 nan 0.000 0.437 391 H N 0.370 119.485 119.070 0.076 0.000 2.737 391 H HA 0.540 5.098 4.556 0.004 0.000 0.358 391 H C -0.635 174.765 175.328 0.120 0.000 1.187 391 H CA -0.642 55.469 56.048 0.105 0.000 1.221 391 H CB 2.347 32.235 29.762 0.210 0.000 1.799 391 H HN 0.347 nan 8.280 nan 0.000 0.568 392 K N 0.683 121.253 120.400 0.284 0.000 2.482 392 K HA 0.341 4.664 4.320 0.004 0.000 0.251 392 K C -0.943 175.817 176.600 0.267 0.000 0.936 392 K CA -0.442 55.979 56.287 0.223 0.000 0.791 392 K CB 2.211 34.804 32.500 0.156 0.000 1.213 392 K HN 0.490 nan 8.250 nan 0.000 0.428 393 S N 1.866 117.723 115.700 0.262 0.000 2.608 393 S HA 0.912 5.384 4.470 0.004 0.000 0.291 393 S C -0.271 174.476 174.600 0.245 0.000 1.146 393 S CA 0.301 58.684 58.200 0.305 0.000 1.043 393 S CB 1.272 64.697 63.200 0.374 0.000 1.037 393 S HN 0.899 nan 8.310 nan 0.000 0.520 394 G N 2.432 111.334 108.800 0.171 0.000 2.393 394 G HA2 0.214 4.176 3.960 0.004 0.000 0.264 394 G HA3 0.214 4.176 3.960 0.004 0.000 0.264 394 G C 0.265 175.096 174.900 -0.114 0.000 1.221 394 G CA -0.349 44.755 45.100 0.006 0.000 0.912 394 G HN 0.547 nan 8.290 nan 0.000 0.483 395 I N 0.043 120.529 120.570 -0.140 0.000 2.226 395 I HA 0.019 4.192 4.170 0.004 0.000 0.245 395 I C 0.805 176.825 176.117 -0.161 0.000 1.100 395 I CA 1.522 62.656 61.300 -0.276 0.000 1.374 395 I CB -0.636 37.058 38.000 -0.510 0.000 1.057 395 I HN 0.013 nan 8.210 nan 0.000 0.413 396 V N 0.978 120.865 119.914 -0.046 0.000 2.443 396 V HA 0.276 4.398 4.120 0.004 0.000 0.293 396 V C 0.169 176.306 176.094 0.073 0.000 1.021 396 V CA -0.566 61.733 62.300 -0.002 0.000 0.848 396 V CB 1.678 33.528 31.823 0.044 0.000 0.998 396 V HN 0.096 nan 8.190 nan 0.000 0.424 397 S N 2.573 118.323 115.700 0.084 0.000 2.617 397 S HA 0.814 5.286 4.470 0.004 0.000 0.269 397 S C 0.474 175.319 174.600 0.409 0.000 1.292 397 S CA 0.100 58.435 58.200 0.225 0.000 1.010 397 S CB 1.592 64.887 63.200 0.158 0.000 0.944 397 S HN 1.125 nan 8.310 nan 0.000 0.536 398 G N -0.249 108.778 108.800 0.378 0.000 2.727 398 G HA2 0.588 4.551 3.960 0.004 0.000 0.289 398 G HA3 0.588 4.551 3.960 0.004 0.000 0.289 398 G C -1.764 173.120 174.900 -0.026 0.000 1.418 398 G CA -0.511 44.662 45.100 0.121 0.000 0.818 398 G HN 0.607 nan 8.290 nan 0.000 0.486 399 V N 0.596 120.353 119.914 -0.261 0.000 2.417 399 V HA 0.269 4.392 4.120 0.004 0.000 0.291 399 V C 1.073 177.081 176.094 -0.143 0.000 1.024 399 V CA -0.317 61.835 62.300 -0.246 0.000 0.861 399 V CB 1.434 33.018 31.823 -0.399 0.000 0.985 399 V HN 0.836 nan 8.190 nan 0.000 0.436 400 Q N 3.935 123.658 119.800 -0.127 0.000 2.079 400 Q HA 0.199 4.542 4.340 0.004 0.000 0.200 400 Q C 0.550 176.517 176.000 -0.056 0.000 0.974 400 Q CA 1.586 57.351 55.803 -0.063 0.000 0.840 400 Q CB 0.235 28.943 28.738 -0.050 0.000 0.898 400 Q HN 0.977 nan 8.270 nan 0.000 0.430 401 A N -0.702 122.070 122.820 -0.080 0.000 2.589 401 A HA 0.581 4.904 4.320 0.004 0.000 0.296 401 A C -2.010 175.548 177.584 -0.045 0.000 1.062 401 A CA -0.637 51.377 52.037 -0.038 0.000 0.686 401 A CB 1.272 20.259 19.000 -0.022 0.000 1.282 401 A HN 0.142 nan 8.150 nan 0.000 0.404 402 L N 2.947 124.179 121.223 0.015 0.000 2.481 402 L HA 0.492 4.835 4.340 0.004 0.000 0.255 402 L C -2.609 174.313 176.870 0.087 0.000 1.192 402 L CA -1.621 53.237 54.840 0.030 0.000 0.924 402 L CB 1.680 43.764 42.059 0.042 0.000 1.179 402 L HN 0.435 nan 8.230 nan 0.000 0.491 403 P HA 0.242 nan 4.420 nan 0.000 0.282 403 P C -0.875 176.492 177.300 0.111 0.000 1.274 403 P CA 0.076 63.225 63.100 0.082 0.000 0.770 403 P CB 0.919 32.644 31.700 0.041 0.000 0.867 404 L N 3.948 125.284 121.223 0.188 0.000 2.330 404 L HA 0.715 5.058 4.340 0.004 0.000 0.271 404 L C 0.491 177.512 176.870 0.253 0.000 1.013 404 L CA -1.189 53.826 54.840 0.292 0.000 0.816 404 L CB 2.114 44.434 42.059 0.435 0.000 1.287 404 L HN 0.213 nan 8.230 nan 0.000 0.435 405 V N -1.239 118.855 119.914 0.301 0.000 3.007 405 V HA 0.796 4.918 4.120 0.004 0.000 0.311 405 V C -1.631 174.680 176.094 0.363 0.000 1.120 405 V CA -0.632 61.717 62.300 0.081 0.000 0.980 405 V CB 1.748 33.571 31.823 0.000 0.000 1.033 405 V HN 0.966 nan 8.190 nan 0.000 0.429 406 W N 0.578 121.946 121.300 0.113 0.000 3.153 406 W HA 0.717 5.379 4.660 0.004 0.000 0.316 406 W C -1.545 175.010 176.519 0.059 0.000 1.255 406 W CA -0.717 56.695 57.345 0.112 0.000 1.192 406 W CB 0.898 30.453 29.460 0.159 0.000 1.400 406 W HN 0.666 nan 8.180 nan 0.000 0.568 407 D N 2.370 122.934 120.400 0.273 0.000 2.336 407 D HA 0.283 4.925 4.640 0.004 0.000 0.249 407 D C -1.372 175.078 176.300 0.251 0.000 1.213 407 D CA -2.293 51.800 54.000 0.156 0.000 0.870 407 D CB 1.675 42.545 40.800 0.116 0.000 1.076 407 D HN 0.068 nan 8.370 nan 0.000 0.483 408 P HA -0.122 nan 4.420 nan 0.000 0.218 408 P C 0.905 178.285 177.300 0.132 0.000 1.146 408 P CA 1.109 64.334 63.100 0.208 0.000 0.813 408 P CB 0.180 31.938 31.700 0.096 0.000 0.778 409 A N -0.473 122.402 122.820 0.092 0.000 2.070 409 A HA -0.140 4.183 4.320 0.004 0.000 0.220 409 A C 1.997 179.616 177.584 0.059 0.000 1.159 409 A CA 2.068 54.141 52.037 0.060 0.000 0.656 409 A CB -1.649 17.377 19.000 0.044 0.000 0.800 409 A HN 0.358 nan 8.150 nan 0.000 0.453 410 T N -2.565 112.040 114.554 0.084 0.000 3.107 410 T HA 0.194 4.547 4.350 0.004 0.000 0.249 410 T C 0.753 175.474 174.700 0.036 0.000 1.096 410 T CA 0.633 62.771 62.100 0.063 0.000 1.012 410 T CB -0.768 68.150 68.868 0.083 0.000 0.977 410 T HN 0.516 nan 8.240 nan 0.000 0.527 411 T N -0.102 114.472 114.554 0.033 0.000 2.936 411 T HA 0.660 5.012 4.350 0.004 0.000 0.282 411 T C -0.759 173.919 174.700 -0.036 0.000 1.003 411 T CA -1.000 61.079 62.100 -0.035 0.000 1.005 411 T CB 1.931 70.771 68.868 -0.046 0.000 1.097 411 T HN 0.575 nan 8.240 nan 0.000 0.532 412 K N -0.194 120.162 120.400 -0.073 0.000 2.527 412 K HA 0.706 5.029 4.320 0.004 0.000 0.260 412 K C -0.992 175.564 176.600 -0.073 0.000 0.937 412 K CA -1.228 55.026 56.287 -0.054 0.000 0.826 412 K CB 2.027 34.503 32.500 -0.039 0.000 1.359 412 K HN 0.781 nan 8.250 nan 0.000 0.434 413 A N 2.243 125.034 122.820 -0.049 0.000 2.425 413 A HA 0.538 4.860 4.320 0.004 0.000 0.249 413 A C -0.229 177.329 177.584 -0.043 0.000 1.084 413 A CA -0.346 51.662 52.037 -0.048 0.000 0.781 413 A CB 0.443 19.426 19.000 -0.029 0.000 1.019 413 A HN 0.482 nan 8.150 nan 0.000 0.490 414 V N 0.000 119.887 119.914 -0.045 0.000 2.409 414 V HA 0.000 4.123 4.120 0.004 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 414 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556