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 3i6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTXXTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.803 174.900 -0.161 0.000 0.946 1 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 2 S N 1.449 116.986 115.700 -0.271 0.000 2.617 2 S HA 0.752 5.222 4.470 0.001 0.000 0.269 2 S C -0.158 174.082 174.600 -0.599 0.000 1.292 2 S CA -0.491 57.555 58.200 -0.257 0.000 1.010 2 S CB 0.715 63.833 63.200 -0.137 0.000 0.944 2 S HN 0.613 nan 8.310 nan 0.000 0.536 3 H N -0.140 118.893 119.070 -0.061 0.000 2.977 3 H HA 0.655 5.212 4.556 0.002 0.000 0.350 3 H C -0.712 174.579 175.328 -0.062 0.000 1.238 3 H CA -0.690 55.305 56.048 -0.090 0.000 1.124 3 H CB 1.851 31.480 29.762 -0.222 0.000 1.866 3 H HN 0.711 nan 8.280 nan 0.000 0.550 4 S N 0.675 116.444 115.700 0.115 0.000 2.565 4 S HA 0.564 5.034 4.470 0.001 0.000 0.269 4 S C -1.050 173.635 174.600 0.142 0.000 1.153 4 S CA -0.978 57.289 58.200 0.113 0.000 0.835 4 S CB 2.684 65.964 63.200 0.134 0.000 1.122 4 S HN 0.609 nan 8.310 nan 0.000 0.462 5 M N 2.063 121.762 119.600 0.164 0.000 2.326 5 M HA 0.635 5.116 4.480 0.001 0.000 0.306 5 M C -1.598 174.792 176.300 0.150 0.000 1.054 5 M CA -0.390 55.019 55.300 0.183 0.000 0.922 5 M CB 1.567 34.302 32.600 0.226 0.000 1.632 5 M HN 0.794 nan 8.290 nan 0.000 0.436 6 R N 3.494 124.006 120.500 0.019 0.000 2.686 6 R HA 0.485 4.826 4.340 0.001 0.000 0.283 6 R C -2.056 173.897 176.300 -0.579 0.000 0.978 6 R CA -0.612 55.348 56.100 -0.233 0.000 0.897 6 R CB 1.933 32.015 30.300 -0.364 0.000 1.192 6 R HN 0.689 nan 8.270 nan 0.000 0.457 7 Y N 1.406 121.372 120.300 -0.557 0.000 2.350 7 Y HA 0.449 5.000 4.550 0.001 0.000 0.338 7 Y C -0.448 174.807 175.900 -1.074 0.000 0.961 7 Y CA -0.682 56.958 58.100 -0.767 0.000 1.100 7 Y CB 1.448 39.466 38.460 -0.737 0.000 1.179 7 Y HN 0.370 nan 8.280 nan 0.000 0.454 8 F N 4.063 123.741 119.950 -0.453 0.000 2.426 8 F HA 0.556 5.084 4.527 0.002 0.000 0.348 8 F C -0.955 174.473 175.800 -0.620 0.000 1.124 8 F CA -1.068 56.714 58.000 -0.363 0.000 1.008 8 F CB 0.785 39.684 39.000 -0.169 0.000 1.139 8 F HN 0.214 nan 8.300 nan 0.000 0.452 9 F N 0.904 120.871 119.950 0.028 0.000 2.482 9 F HA 0.593 5.121 4.527 0.001 0.000 0.331 9 F C 0.102 175.783 175.800 -0.199 0.000 1.115 9 F CA -0.823 57.077 58.000 -0.167 0.000 0.955 9 F CB 2.137 41.078 39.000 -0.099 0.000 1.136 9 F HN 0.233 nan 8.300 nan 0.000 0.452 10 T N 1.635 116.094 114.554 -0.158 0.000 2.809 10 T HA 0.392 4.743 4.350 0.001 0.000 0.284 10 T C -0.796 173.867 174.700 -0.062 0.000 0.992 10 T CA -0.705 61.336 62.100 -0.098 0.000 0.957 10 T CB 1.461 70.277 68.868 -0.086 0.000 0.942 10 T HN 0.514 nan 8.240 nan 0.000 0.439 11 S N 2.835 118.569 115.700 0.055 0.000 2.498 11 S HA 0.691 5.161 4.470 0.001 0.000 0.317 11 S C -0.836 173.851 174.600 0.145 0.000 1.090 11 S CA -0.523 57.800 58.200 0.205 0.000 1.089 11 S CB 0.492 63.855 63.200 0.272 0.000 0.997 11 S HN 0.483 nan 8.310 nan 0.000 0.470 12 V N 5.148 125.144 119.914 0.138 0.000 2.443 12 V HA 0.457 4.578 4.120 0.001 0.000 0.293 12 V C 0.130 176.286 176.094 0.104 0.000 1.021 12 V CA -0.882 61.475 62.300 0.096 0.000 0.848 12 V CB 1.643 33.495 31.823 0.048 0.000 0.998 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 4.947 120.718 115.700 0.117 0.000 2.580 13 S HA 0.648 5.119 4.470 0.001 0.000 0.274 13 S C 0.015 174.657 174.600 0.070 0.000 1.329 13 S CA -0.744 57.522 58.200 0.109 0.000 1.036 13 S CB 0.651 63.941 63.200 0.151 0.000 0.919 13 S HN 0.889 nan 8.310 nan 0.000 0.515 14 R N 0.086 120.619 120.500 0.056 0.000 2.818 14 R HA 0.384 4.724 4.340 0.001 0.000 0.258 14 R C -3.420 172.898 176.300 0.030 0.000 1.797 14 R CA -1.667 54.452 56.100 0.031 0.000 1.532 14 R CB 0.053 30.366 30.300 0.022 0.000 1.413 14 R HN 0.325 nan 8.270 nan 0.000 0.622 15 P HA 0.043 nan 4.420 nan 0.000 0.260 15 P C 0.850 178.161 177.300 0.019 0.000 1.185 15 P CA 1.323 64.442 63.100 0.031 0.000 0.763 15 P CB 0.893 32.615 31.700 0.036 0.000 0.776 16 G N 3.408 112.219 108.800 0.018 0.000 2.141 16 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 16 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 16 G C 0.618 175.524 174.900 0.010 0.000 0.982 16 G CA -0.273 44.835 45.100 0.012 0.000 0.662 16 G HN 0.562 nan 8.290 nan 0.000 0.527 17 R N -0.450 120.057 120.500 0.013 0.000 2.616 17 R HA 0.501 4.842 4.340 0.001 0.000 0.427 17 R C 1.154 177.463 176.300 0.015 0.000 1.030 17 R CA 0.496 56.602 56.100 0.010 0.000 1.133 17 R CB 0.839 31.143 30.300 0.007 0.000 1.444 17 R HN 1.538 nan 8.270 nan 0.000 0.578 18 G N 0.958 109.769 108.800 0.019 0.000 2.587 18 G HA2 -0.209 3.752 3.960 0.001 0.000 0.212 18 G HA3 -0.209 3.752 3.960 0.001 0.000 0.212 18 G C -0.836 174.083 174.900 0.032 0.000 1.327 18 G CA -0.888 44.225 45.100 0.023 0.000 0.898 18 G HN 0.083 nan 8.290 nan 0.000 0.551 19 E N 1.191 121.413 120.200 0.036 0.000 2.392 19 E HA 0.427 4.778 4.350 0.001 0.000 0.259 19 E C -1.857 174.780 176.600 0.063 0.000 1.108 19 E CA -1.278 55.150 56.400 0.048 0.000 0.916 19 E CB -0.040 29.689 29.700 0.047 0.000 0.989 19 E HN 0.306 nan 8.360 nan 0.000 0.432 20 P HA -0.022 nan 4.420 nan 0.000 0.265 20 P C -0.190 177.189 177.300 0.130 0.000 1.187 20 P CA 0.226 63.389 63.100 0.105 0.000 0.766 20 P CB 0.405 32.175 31.700 0.117 0.000 0.820 21 R N 2.792 123.371 120.500 0.132 0.000 2.357 21 R HA 0.539 4.879 4.340 0.001 0.000 0.296 21 R C -1.552 174.901 176.300 0.255 0.000 1.052 21 R CA -0.167 56.018 56.100 0.142 0.000 0.988 21 R CB -0.130 30.214 30.300 0.074 0.000 1.025 21 R HN 0.352 nan 8.270 nan 0.000 0.469 22 F N 5.706 125.714 119.950 0.097 0.000 2.562 22 F HA 0.541 5.069 4.527 0.002 0.000 0.319 22 F C -1.371 174.540 175.800 0.185 0.000 1.154 22 F CA -0.974 57.117 58.000 0.152 0.000 0.931 22 F CB 1.125 40.264 39.000 0.231 0.000 1.198 22 F HN 0.418 nan 8.300 nan 0.000 0.444 23 I N 5.346 125.636 120.570 -0.466 0.000 2.498 23 I HA 0.742 4.913 4.170 0.001 0.000 0.290 23 I C -0.767 175.056 176.117 -0.489 0.000 1.032 23 I CA -0.984 60.115 61.300 -0.335 0.000 1.073 23 I CB 1.971 39.859 38.000 -0.188 0.000 1.251 23 I HN 0.710 nan 8.210 nan 0.000 0.426 24 A N 6.002 128.662 122.820 -0.266 0.000 2.356 24 A HA 0.867 5.187 4.320 0.001 0.000 0.310 24 A C -0.810 176.654 177.584 -0.201 0.000 1.075 24 A CA -0.591 51.255 52.037 -0.318 0.000 0.746 24 A CB 1.726 20.633 19.000 -0.156 0.000 1.221 24 A HN 0.621 nan 8.150 nan 0.000 0.443 25 V N -0.215 119.564 119.914 -0.224 0.000 2.876 25 V HA 0.994 5.114 4.120 0.001 0.000 0.312 25 V C 0.037 176.057 176.094 -0.124 0.000 1.085 25 V CA -0.107 62.116 62.300 -0.128 0.000 0.945 25 V CB 1.563 33.383 31.823 -0.005 0.000 1.017 25 V HN 1.486 nan 8.190 nan 0.000 0.428 26 G N 2.239 110.814 108.800 -0.375 0.000 2.513 26 G HA2 0.689 4.649 3.960 0.001 0.000 0.317 26 G HA3 0.689 4.649 3.960 0.001 0.000 0.317 26 G C -1.930 172.650 174.900 -0.533 0.000 1.277 26 G CA -0.621 44.060 45.100 -0.699 0.000 0.955 26 G HN 0.694 nan 8.290 nan 0.000 0.484 27 Y N 0.642 120.930 120.300 -0.020 0.000 2.446 27 Y HA 0.524 5.075 4.550 0.002 0.000 0.345 27 Y C -0.099 176.053 175.900 0.420 0.000 0.984 27 Y CA -0.731 57.566 58.100 0.328 0.000 1.058 27 Y CB 2.954 41.594 38.460 0.299 0.000 1.220 27 Y HN 0.346 nan 8.280 nan 0.000 0.455 28 V N 4.617 124.846 119.914 0.524 0.000 2.350 28 V HA 0.304 4.425 4.120 0.001 0.000 0.285 28 V C -0.396 175.894 176.094 0.326 0.000 1.014 28 V CA -0.679 61.783 62.300 0.270 0.000 0.831 28 V CB 0.661 32.493 31.823 0.015 0.000 1.000 28 V HN 0.988 nan 8.190 nan 0.000 0.433 29 D N 3.475 124.042 120.400 0.278 0.000 3.798 29 D HA -0.219 4.421 4.640 0.001 0.000 0.150 29 D C 0.559 177.056 176.300 0.328 0.000 0.953 29 D CA 1.603 55.756 54.000 0.254 0.000 1.089 29 D CB -0.370 40.594 40.800 0.272 0.000 0.535 29 D HN 0.653 nan 8.370 nan 0.000 0.563 30 D N 0.293 120.919 120.400 0.378 0.000 2.342 30 D HA 0.149 4.790 4.640 0.001 0.000 0.221 30 D C -0.194 176.558 176.300 0.754 0.000 1.101 30 D CA 0.510 54.794 54.000 0.473 0.000 0.837 30 D CB 0.213 41.212 40.800 0.332 0.000 0.938 30 D HN 0.060 nan 8.370 nan 0.000 0.508 31 T N 0.882 115.854 114.554 0.696 0.000 2.771 31 T HA 0.216 4.567 4.350 0.001 0.000 0.281 31 T C -0.022 174.897 174.700 0.364 0.000 0.982 31 T CA -0.578 61.840 62.100 0.530 0.000 0.978 31 T CB 2.495 71.632 68.868 0.449 0.000 0.930 31 T HN -0.039 nan 8.240 nan 0.000 0.447 32 Q N 2.317 122.077 119.800 -0.067 0.000 2.259 32 Q HA 0.400 4.741 4.340 0.001 0.000 0.246 32 Q C -0.340 175.600 176.000 -0.100 0.000 0.920 32 Q CA -0.455 54.998 55.803 -0.583 0.000 0.895 32 Q CB 0.453 28.616 28.738 -0.959 0.000 1.220 32 Q HN 0.793 nan 8.270 nan 0.000 0.439 33 F N 1.332 121.082 119.950 -0.333 0.000 2.856 33 F HA 0.318 4.845 4.527 0.000 0.000 0.338 33 F C -0.552 175.101 175.800 -0.244 0.000 1.005 33 F CA -0.264 57.514 58.000 -0.372 0.000 1.155 33 F CB 0.209 38.893 39.000 -0.526 0.000 1.010 33 F HN 0.234 nan 8.300 nan 0.000 0.587 34 V N 0.582 120.060 119.914 -0.726 0.000 3.159 34 V HA 0.913 5.033 4.120 0.001 0.000 0.308 34 V C -0.862 175.076 176.094 -0.261 0.000 1.190 34 V CA -1.127 60.959 62.300 -0.358 0.000 1.037 34 V CB 2.002 33.656 31.823 -0.281 0.000 1.060 34 V HN 0.642 nan 8.190 nan 0.000 0.437 35 R N 1.402 121.850 120.500 -0.087 0.000 2.692 35 R HA 0.821 5.162 4.340 0.001 0.000 0.269 35 R C -2.281 174.071 176.300 0.088 0.000 1.030 35 R CA -0.658 55.411 56.100 -0.053 0.000 0.882 35 R CB 1.907 32.148 30.300 -0.099 0.000 1.250 35 R HN 1.031 nan 8.270 nan 0.000 0.465 36 F N 1.581 121.483 119.950 -0.081 0.000 2.573 36 F HA 0.457 4.984 4.527 0.001 0.000 0.316 36 F C -1.752 174.021 175.800 -0.044 0.000 1.148 36 F CA -0.618 57.365 58.000 -0.029 0.000 0.940 36 F CB 2.384 41.405 39.000 0.035 0.000 1.214 36 F HN 0.701 nan 8.300 nan 0.000 0.448 37 D N 3.151 123.103 120.400 -0.747 0.000 2.469 37 D HA 0.177 4.818 4.640 0.001 0.000 0.251 37 D C 0.665 176.559 176.300 -0.677 0.000 1.173 37 D CA 0.028 53.716 54.000 -0.521 0.000 0.882 37 D CB 1.935 42.566 40.800 -0.282 0.000 1.129 37 D HN 0.557 nan 8.370 nan 0.000 0.549 38 S N 2.262 117.707 115.700 -0.425 0.000 2.493 38 S HA -0.169 4.301 4.470 0.001 0.000 0.243 38 S C 0.975 175.504 174.600 -0.118 0.000 0.991 38 S CA 0.830 58.929 58.200 -0.168 0.000 0.957 38 S CB 0.172 63.490 63.200 0.197 0.000 0.756 38 S HN 0.374 nan 8.310 nan 0.000 0.521 39 D N 1.623 121.942 120.400 -0.135 0.000 2.346 39 D HA 0.417 5.058 4.640 0.001 0.000 0.206 39 D C 1.129 177.361 176.300 -0.114 0.000 1.001 39 D CA 0.596 54.543 54.000 -0.090 0.000 0.871 39 D CB -0.024 40.737 40.800 -0.064 0.000 0.943 39 D HN 0.569 nan 8.370 nan 0.000 0.518 40 A N 0.425 123.137 122.820 -0.180 0.000 2.325 40 A HA 0.481 4.802 4.320 0.001 0.000 0.260 40 A C 1.421 178.929 177.584 -0.127 0.000 1.133 40 A CA 0.555 52.494 52.037 -0.163 0.000 0.801 40 A CB 0.347 19.217 19.000 -0.216 0.000 1.092 40 A HN 0.131 nan 8.150 nan 0.000 0.504 41 A N -0.709 122.051 122.820 -0.099 0.000 1.956 41 A HA 0.142 4.463 4.320 0.001 0.000 0.212 41 A C 2.348 179.901 177.584 -0.052 0.000 1.188 41 A CA 1.532 53.530 52.037 -0.065 0.000 0.675 41 A CB -1.080 17.887 19.000 -0.054 0.000 0.845 41 A HN 1.587 nan 8.150 nan 0.000 0.455 42 S N -1.511 114.151 115.700 -0.063 0.000 2.399 42 S HA -0.207 4.264 4.470 0.001 0.000 0.231 42 S C 1.027 175.634 174.600 0.012 0.000 1.022 42 S CA 1.408 59.588 58.200 -0.033 0.000 0.983 42 S CB -0.286 62.885 63.200 -0.049 0.000 0.803 42 S HN 0.490 nan 8.310 nan 0.000 0.480 43 Q N -0.167 119.633 119.800 0.000 0.000 2.481 43 Q HA -0.148 4.192 4.340 0.001 0.000 0.258 43 Q C -0.349 175.852 176.000 0.334 0.000 0.961 43 Q CA 1.187 57.066 55.803 0.126 0.000 1.121 43 Q CB -1.538 27.275 28.738 0.124 0.000 1.503 43 Q HN 0.791 nan 8.270 nan 0.000 0.544 44 R N -0.825 119.827 120.500 0.254 0.000 2.912 44 R HA 0.657 4.997 4.340 0.001 0.000 0.262 44 R C 0.095 176.622 176.300 0.378 0.000 1.057 44 R CA -1.206 55.068 56.100 0.291 0.000 0.981 44 R CB 0.711 31.091 30.300 0.134 0.000 1.201 44 R HN 0.048 nan 8.270 nan 0.000 0.484 45 M N 1.507 121.311 119.600 0.339 0.000 2.228 45 M HA 0.111 4.592 4.480 0.001 0.000 0.351 45 M C -0.858 175.553 176.300 0.185 0.000 1.233 45 M CA 1.021 56.524 55.300 0.338 0.000 1.129 45 M CB 0.585 33.388 32.600 0.338 0.000 1.604 45 M HN 0.392 nan 8.290 nan 0.000 0.457 46 E N 5.714 125.964 120.200 0.083 0.000 2.256 46 E HA 0.498 4.849 4.350 0.001 0.000 0.267 46 E C -2.558 173.963 176.600 -0.131 0.000 0.892 46 E CA -2.163 54.134 56.400 -0.172 0.000 0.775 46 E CB 1.372 30.985 29.700 -0.146 0.000 1.207 46 E HN 0.450 nan 8.360 nan 0.000 0.420 47 P HA 0.145 nan 4.420 nan 0.000 0.276 47 P C -0.362 176.858 177.300 -0.133 0.000 1.243 47 P CA -0.372 62.674 63.100 -0.089 0.000 0.768 47 P CB 0.733 32.329 31.700 -0.172 0.000 0.856 48 R N 1.791 122.207 120.500 -0.139 0.000 2.662 48 R HA 0.601 4.942 4.340 0.001 0.000 0.396 48 R C -0.125 176.059 176.300 -0.195 0.000 1.096 48 R CA -0.449 55.552 56.100 -0.166 0.000 1.081 48 R CB 0.415 30.606 30.300 -0.181 0.000 1.382 48 R HN 0.549 nan 8.270 nan 0.000 0.580 49 A N 0.763 123.423 122.820 -0.267 0.000 2.555 49 A HA 0.500 4.821 4.320 0.001 0.000 0.297 49 A C -2.256 175.089 177.584 -0.398 0.000 1.060 49 A CA -0.979 50.823 52.037 -0.391 0.000 0.710 49 A CB 1.775 20.328 19.000 -0.746 0.000 1.282 49 A HN -0.143 nan 8.150 nan 0.000 0.399 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.433 178.716 177.300 -0.030 0.000 1.150 50 P CA 1.808 64.864 63.100 -0.075 0.000 0.843 50 P CB -0.184 31.533 31.700 0.029 0.000 0.787 51 W N -0.509 120.817 121.300 0.043 0.000 2.519 51 W HA 0.060 4.721 4.660 0.000 0.000 0.266 51 W C 1.464 178.021 176.519 0.063 0.000 1.253 51 W CA -0.114 57.256 57.345 0.042 0.000 1.274 51 W CB -1.450 28.021 29.460 0.018 0.000 1.114 51 W HN -0.144 nan 8.180 nan 0.000 0.596 52 I N 1.837 122.184 120.570 -0.372 0.000 3.059 52 I HA -0.076 4.094 4.170 0.001 0.000 0.270 52 I C 2.253 178.456 176.117 0.144 0.000 1.238 52 I CA 1.025 62.208 61.300 -0.195 0.000 1.478 52 I CB -0.347 37.395 38.000 -0.430 0.000 1.097 52 I HN -0.106 nan 8.210 nan 0.000 0.455 53 E N 0.273 120.538 120.200 0.108 0.000 2.160 53 E HA -0.296 4.054 4.350 0.001 0.000 0.195 53 E C 1.489 178.236 176.600 0.243 0.000 0.991 53 E CA 1.356 57.865 56.400 0.181 0.000 0.810 53 E CB -0.155 29.576 29.700 0.051 0.000 0.742 53 E HN 0.677 nan 8.360 nan 0.000 0.466 54 Q N 0.991 120.903 119.800 0.187 0.000 2.431 54 Q HA 0.067 4.408 4.340 0.001 0.000 0.210 54 Q C -0.038 176.063 176.000 0.168 0.000 0.958 54 Q CA 0.432 56.336 55.803 0.168 0.000 0.957 54 Q CB 0.075 28.894 28.738 0.135 0.000 1.007 54 Q HN 0.009 nan 8.270 nan 0.000 0.511 55 E N 1.170 121.482 120.200 0.186 0.000 2.354 55 E HA 0.292 4.642 4.350 0.001 0.000 0.269 55 E C 0.285 177.036 176.600 0.253 0.000 1.036 55 E CA 0.191 56.611 56.400 0.034 0.000 0.876 55 E CB 0.953 30.314 29.700 -0.564 0.000 1.009 55 E HN 0.415 nan 8.360 nan 0.000 0.416 56 G N 2.600 111.515 108.800 0.191 0.000 2.562 56 G HA2 0.155 4.116 3.960 0.001 0.000 0.275 56 G HA3 0.155 4.116 3.960 0.001 0.000 0.275 56 G C -1.419 173.697 174.900 0.360 0.000 1.196 56 G CA -0.955 44.302 45.100 0.261 0.000 0.908 56 G HN 0.301 nan 8.290 nan 0.000 0.524 57 P HA -0.136 nan 4.420 nan 0.000 0.218 57 P C 1.135 178.587 177.300 0.254 0.000 1.146 57 P CA 1.255 64.548 63.100 0.322 0.000 0.813 57 P CB 0.318 32.140 31.700 0.203 0.000 0.778 58 E N -1.019 119.301 120.200 0.200 0.000 2.051 58 E HA -0.217 4.134 4.350 0.001 0.000 0.192 58 E C 2.203 178.882 176.600 0.133 0.000 0.991 58 E CA 1.034 57.525 56.400 0.152 0.000 0.799 58 E CB -0.674 29.113 29.700 0.144 0.000 0.748 58 E HN 0.291 nan 8.360 nan 0.000 0.449 59 Y N 0.062 120.358 120.300 -0.006 0.000 2.114 59 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 59 Y C 1.818 177.604 175.900 -0.190 0.000 1.143 59 Y CA 1.810 59.810 58.100 -0.166 0.000 1.135 59 Y CB -0.481 37.773 38.460 -0.344 0.000 0.980 59 Y HN 0.063 nan 8.280 nan 0.000 0.499 60 W N 0.804 122.221 121.300 0.196 0.000 2.358 60 W HA -0.154 4.506 4.660 0.000 0.000 0.303 60 W C 2.117 178.626 176.519 -0.017 0.000 1.208 60 W CA 1.012 58.405 57.345 0.079 0.000 1.274 60 W CB -0.449 29.109 29.460 0.163 0.000 1.138 60 W HN 0.085 nan 8.180 nan 0.000 0.515 61 D N -0.379 120.151 120.400 0.218 0.000 2.123 61 D HA -0.143 4.497 4.640 0.001 0.000 0.196 61 D C 2.394 178.706 176.300 0.020 0.000 0.992 61 D CA 1.882 55.950 54.000 0.114 0.000 0.833 61 D CB -1.138 39.723 40.800 0.102 0.000 0.954 61 D HN 0.194 nan 8.370 nan 0.000 0.455 62 G N 0.866 109.637 108.800 -0.048 0.000 2.421 62 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 62 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 62 G C 1.503 176.294 174.900 -0.181 0.000 1.171 62 G CA 0.495 45.525 45.100 -0.115 0.000 0.775 62 G HN 0.144 nan 8.290 nan 0.000 0.543 63 E N 0.460 120.483 120.200 -0.296 0.000 2.110 63 E HA -0.095 4.255 4.350 0.001 0.000 0.193 63 E C 2.738 179.252 176.600 -0.145 0.000 0.988 63 E CA 1.318 57.541 56.400 -0.295 0.000 0.804 63 E CB -0.776 28.671 29.700 -0.422 0.000 0.745 63 E HN 0.322 nan 8.360 nan 0.000 0.458 64 T N 1.173 115.701 114.554 -0.044 0.000 2.746 64 T HA -0.161 4.190 4.350 0.001 0.000 0.267 64 T C 1.917 176.565 174.700 -0.087 0.000 1.039 64 T CA 1.301 63.388 62.100 -0.021 0.000 1.142 64 T CB -0.082 68.832 68.868 0.077 0.000 0.866 64 T HN 0.142 nan 8.240 nan 0.000 0.444 65 R N 1.079 121.541 120.500 -0.063 0.000 2.073 65 R HA -0.101 4.240 4.340 0.001 0.000 0.234 65 R C 2.288 178.540 176.300 -0.080 0.000 1.134 65 R CA 1.490 57.554 56.100 -0.060 0.000 0.952 65 R CB -0.070 30.205 30.300 -0.042 0.000 0.850 65 R HN 0.366 nan 8.270 nan 0.000 0.433 66 K N -0.167 120.177 120.400 -0.095 0.000 2.002 66 K HA -0.106 4.215 4.320 0.001 0.000 0.209 66 K C 2.041 178.616 176.600 -0.042 0.000 1.048 66 K CA 1.423 57.676 56.287 -0.056 0.000 0.930 66 K CB -0.427 32.007 32.500 -0.110 0.000 0.714 66 K HN 0.041 nan 8.250 nan 0.000 0.438 67 V N 2.076 121.869 119.914 -0.202 0.000 2.490 67 V HA -0.253 3.868 4.120 0.001 0.000 0.250 67 V C 2.004 177.940 176.094 -0.263 0.000 1.061 67 V CA 1.736 63.882 62.300 -0.256 0.000 1.064 67 V CB -0.249 31.333 31.823 -0.402 0.000 0.670 67 V HN 0.273 nan 8.190 nan 0.000 0.461 68 K N -0.437 119.793 120.400 -0.284 0.000 2.057 68 K HA -0.083 4.237 4.320 0.001 0.000 0.206 68 K C 2.250 178.767 176.600 -0.138 0.000 1.050 68 K CA 1.357 57.516 56.287 -0.213 0.000 0.935 68 K CB -0.364 32.062 32.500 -0.124 0.000 0.715 68 K HN 0.550 nan 8.250 nan 0.000 0.439 69 A N 0.939 123.710 122.820 -0.081 0.000 1.877 69 A HA -0.204 4.116 4.320 0.001 0.000 0.216 69 A C 1.734 179.252 177.584 -0.111 0.000 1.186 69 A CA 1.623 53.611 52.037 -0.081 0.000 0.620 69 A CB -0.803 18.162 19.000 -0.058 0.000 0.822 69 A HN 0.281 nan 8.150 nan 0.000 0.443 70 H N -0.489 118.464 119.070 -0.196 0.000 2.289 70 H HA -0.129 4.428 4.556 0.001 0.000 0.296 70 H C 2.671 177.764 175.328 -0.393 0.000 1.091 70 H CA 1.886 57.821 56.048 -0.189 0.000 1.274 70 H CB -0.443 29.285 29.762 -0.056 0.000 1.364 70 H HN 0.496 nan 8.280 nan 0.000 0.490 71 S N -0.366 114.965 115.700 -0.615 0.000 2.368 71 S HA -0.263 4.208 4.470 0.001 0.000 0.226 71 S C 2.134 176.456 174.600 -0.463 0.000 1.044 71 S CA 1.589 59.126 58.200 -1.106 0.000 1.062 71 S CB -0.127 62.717 63.200 -0.595 0.000 0.931 71 S HN 0.377 nan 8.310 nan 0.000 0.440 72 Q N 0.356 120.002 119.800 -0.257 0.000 2.096 72 Q HA -0.080 4.260 4.340 0.001 0.000 0.204 72 Q C 2.432 178.344 176.000 -0.145 0.000 0.982 72 Q CA 1.958 57.669 55.803 -0.153 0.000 0.850 72 Q CB -1.490 27.179 28.738 -0.114 0.000 0.901 72 Q HN 0.619 nan 8.270 nan 0.000 0.422 73 T N 0.063 114.503 114.554 -0.189 0.000 2.684 73 T HA -0.156 4.194 4.350 0.001 0.000 0.267 73 T C 1.577 176.166 174.700 -0.186 0.000 1.036 73 T CA 1.750 63.726 62.100 -0.207 0.000 1.148 73 T CB -0.327 68.359 68.868 -0.303 0.000 0.863 73 T HN 0.458 nan 8.240 nan 0.000 0.436 74 H N 0.185 119.183 119.070 -0.119 0.000 2.423 74 H HA 0.128 4.685 4.556 0.001 0.000 0.297 74 H C 2.502 177.823 175.328 -0.012 0.000 1.075 74 H CA 1.082 57.122 56.048 -0.013 0.000 1.342 74 H CB 0.023 29.796 29.762 0.019 0.000 1.395 74 H HN 0.139 nan 8.280 nan 0.000 0.530 75 R N 0.508 121.026 120.500 0.030 0.000 2.081 75 R HA -0.127 4.214 4.340 0.001 0.000 0.235 75 R C 1.838 178.142 176.300 0.006 0.000 1.131 75 R CA 1.456 57.569 56.100 0.023 0.000 0.960 75 R CB -0.290 30.002 30.300 -0.014 0.000 0.856 75 R HN 0.184 nan 8.270 nan 0.000 0.436 76 V N 1.493 121.390 119.914 -0.029 0.000 2.358 76 V HA -0.217 3.903 4.120 0.001 0.000 0.246 76 V C 1.688 177.746 176.094 -0.059 0.000 1.047 76 V CA 2.032 64.303 62.300 -0.048 0.000 1.035 76 V CB -0.474 31.310 31.823 -0.065 0.000 0.658 76 V HN 0.357 nan 8.190 nan 0.000 0.452 77 D N 0.131 120.507 120.400 -0.040 0.000 2.123 77 D HA -0.155 4.486 4.640 0.001 0.000 0.196 77 D C 2.148 178.408 176.300 -0.066 0.000 0.992 77 D CA 1.169 55.139 54.000 -0.050 0.000 0.833 77 D CB -0.319 40.513 40.800 0.052 0.000 0.954 77 D HN 0.327 nan 8.370 nan 0.000 0.455 78 L N 0.368 121.604 121.223 0.021 0.000 2.013 78 L HA -0.166 4.174 4.340 0.001 0.000 0.212 78 L C 2.534 179.377 176.870 -0.045 0.000 1.073 78 L CA 1.650 56.515 54.840 0.043 0.000 0.753 78 L CB -0.718 41.403 42.059 0.102 0.000 0.890 78 L HN 0.124 nan 8.230 nan 0.000 0.432 79 G N -1.333 107.428 108.800 -0.065 0.000 2.394 79 G HA2 -0.191 3.770 3.960 0.001 0.000 0.215 79 G HA3 -0.191 3.770 3.960 0.001 0.000 0.215 79 G C 1.550 176.337 174.900 -0.188 0.000 1.165 79 G CA 1.036 46.080 45.100 -0.094 0.000 0.784 79 G HN 0.282 nan 8.290 nan 0.000 0.535 80 T N 1.718 116.115 114.554 -0.262 0.000 2.684 80 T HA -0.108 4.243 4.350 0.001 0.000 0.267 80 T C 2.429 176.702 174.700 -0.712 0.000 1.036 80 T CA 1.164 62.971 62.100 -0.487 0.000 1.148 80 T CB -0.274 68.302 68.868 -0.487 0.000 0.863 80 T HN 0.151 nan 8.240 nan 0.000 0.436 81 L N 0.087 120.987 121.223 -0.537 0.000 2.046 81 L HA -0.086 4.255 4.340 0.001 0.000 0.208 81 L C 2.872 179.610 176.870 -0.219 0.000 1.077 81 L CA 1.181 55.723 54.840 -0.497 0.000 0.747 81 L CB -0.420 41.132 42.059 -0.844 0.000 0.896 81 L HN 0.065 nan 8.230 nan 0.000 0.432 82 R N 0.276 120.661 120.500 -0.191 0.000 2.103 82 R HA -0.154 4.187 4.340 0.001 0.000 0.242 82 R C 2.301 178.583 176.300 -0.030 0.000 1.142 82 R CA 1.634 57.682 56.100 -0.086 0.000 0.960 82 R CB -1.083 29.167 30.300 -0.083 0.000 0.858 82 R HN 0.430 nan 8.270 nan 0.000 0.439 83 G N -1.142 107.586 108.800 -0.119 0.000 2.402 83 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 83 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 83 G C 0.896 175.813 174.900 0.028 0.000 1.162 83 G CA 0.583 45.640 45.100 -0.073 0.000 0.777 83 G HN 0.250 nan 8.290 nan 0.000 0.539 84 Y N -0.115 120.122 120.300 -0.106 0.000 2.207 84 Y HA -0.053 4.498 4.550 0.001 0.000 0.287 84 Y C 2.089 177.809 175.900 -0.299 0.000 1.156 84 Y CA 0.234 58.190 58.100 -0.240 0.000 1.182 84 Y CB -0.735 37.504 38.460 -0.369 0.000 0.979 84 Y HN 0.338 nan 8.280 nan 0.000 0.521 85 Y N -0.369 120.008 120.300 0.128 0.000 2.458 85 Y HA 0.167 4.718 4.550 0.001 0.000 0.256 85 Y C 0.256 176.202 175.900 0.077 0.000 1.159 85 Y CA -0.502 57.662 58.100 0.107 0.000 1.261 85 Y CB -0.225 38.318 38.460 0.139 0.000 1.119 85 Y HN 0.018 nan 8.280 nan 0.000 0.524 86 N N 2.029 120.825 118.700 0.160 0.000 2.681 86 N HA -0.214 4.527 4.740 0.001 0.000 0.259 86 N C -1.005 174.577 175.510 0.120 0.000 1.066 86 N CA 0.721 53.836 53.050 0.109 0.000 0.717 86 N CB -1.311 37.229 38.487 0.089 0.000 0.885 86 N HN 0.545 nan 8.380 nan 0.000 0.547 87 Q N -0.168 119.697 119.800 0.110 0.000 2.337 87 Q HA 0.494 4.834 4.340 0.001 0.000 0.266 87 Q C 0.218 176.270 176.000 0.087 0.000 1.023 87 Q CA -0.779 55.092 55.803 0.113 0.000 0.829 87 Q CB 1.552 30.356 28.738 0.110 0.000 1.306 87 Q HN 0.416 nan 8.270 nan 0.000 0.449 88 S N 0.442 116.201 115.700 0.099 0.000 2.585 88 S HA 0.023 4.494 4.470 0.001 0.000 0.273 88 S C 0.434 175.093 174.600 0.097 0.000 1.339 88 S CA -0.626 57.621 58.200 0.079 0.000 1.028 88 S CB 0.540 63.781 63.200 0.069 0.000 0.906 88 S HN 0.732 nan 8.310 nan 0.000 0.528 89 E N 0.524 120.767 120.200 0.071 0.000 2.424 89 E HA 0.353 4.703 4.350 0.001 0.000 0.237 89 E C 0.712 177.358 176.600 0.077 0.000 1.381 89 E CA -0.023 56.424 56.400 0.078 0.000 1.587 89 E CB -0.357 29.374 29.700 0.051 0.000 1.398 89 E HN 0.708 nan 8.360 nan 0.000 0.439 90 A N 0.821 123.692 122.820 0.084 0.000 2.074 90 A HA 0.332 4.652 4.320 0.001 0.000 0.200 90 A C 1.329 178.942 177.584 0.047 0.000 1.335 90 A CA 0.357 52.428 52.037 0.056 0.000 0.922 90 A CB 0.206 19.230 19.000 0.042 0.000 0.972 90 A HN 0.370 nan 8.150 nan 0.000 0.475 91 G N -0.014 108.830 108.800 0.074 0.000 2.503 91 G HA2 0.416 4.377 3.960 0.001 0.000 0.257 91 G HA3 0.416 4.377 3.960 0.001 0.000 0.257 91 G C -0.086 174.755 174.900 -0.098 0.000 1.214 91 G CA 0.244 45.327 45.100 -0.029 0.000 0.839 91 G HN 0.194 nan 8.290 nan 0.000 0.559 92 S N 0.334 115.882 115.700 -0.253 0.000 2.537 92 S HA 0.489 4.959 4.470 0.001 0.000 0.275 92 S C -0.457 173.849 174.600 -0.489 0.000 1.272 92 S CA -0.640 57.434 58.200 -0.211 0.000 1.050 92 S CB 0.175 63.294 63.200 -0.135 0.000 0.961 92 S HN 0.580 nan 8.310 nan 0.000 0.496 93 H N 1.434 120.485 119.070 -0.032 0.000 2.895 93 H HA 0.428 4.985 4.556 0.001 0.000 0.373 93 H C -0.856 174.433 175.328 -0.067 0.000 1.174 93 H CA -0.603 55.388 56.048 -0.095 0.000 1.144 93 H CB 1.995 31.732 29.762 -0.040 0.000 1.793 93 H HN 0.460 nan 8.280 nan 0.000 0.551 94 T N 1.903 116.440 114.554 -0.028 0.000 2.861 94 T HA 0.380 4.730 4.350 0.001 0.000 0.287 94 T C -0.307 174.413 174.700 0.034 0.000 1.003 94 T CA -0.592 61.508 62.100 0.000 0.000 0.977 94 T CB 1.866 70.707 68.868 -0.045 0.000 0.996 94 T HN 0.172 nan 8.240 nan 0.000 0.448 95 V N 3.357 123.337 119.914 0.110 0.000 2.555 95 V HA 0.531 4.652 4.120 0.001 0.000 0.302 95 V C -0.496 175.586 176.094 -0.019 0.000 1.038 95 V CA -0.752 61.610 62.300 0.103 0.000 0.887 95 V CB 1.958 33.907 31.823 0.211 0.000 0.991 95 V HN 0.818 nan 8.190 nan 0.000 0.434 96 Q N 3.223 122.960 119.800 -0.105 0.000 2.337 96 Q HA 0.608 4.948 4.340 0.001 0.000 0.270 96 Q C -0.839 175.105 176.000 -0.093 0.000 1.043 96 Q CA -0.610 55.161 55.803 -0.053 0.000 0.794 96 Q CB 3.058 31.807 28.738 0.017 0.000 1.281 96 Q HN 0.623 nan 8.270 nan 0.000 0.446 97 R N 2.660 123.218 120.500 0.097 0.000 2.670 97 R HA 0.623 4.963 4.340 0.001 0.000 0.289 97 R C -1.515 174.992 176.300 0.345 0.000 0.965 97 R CA -0.616 55.623 56.100 0.233 0.000 0.899 97 R CB 1.472 32.004 30.300 0.387 0.000 1.173 97 R HN 0.543 nan 8.270 nan 0.000 0.456 98 M N 5.584 125.334 119.600 0.249 0.000 2.224 98 M HA 0.277 4.757 4.480 0.001 0.000 0.281 98 M C -2.145 174.301 176.300 0.243 0.000 1.025 98 M CA -0.632 54.755 55.300 0.145 0.000 0.954 98 M CB 1.566 34.247 32.600 0.136 0.000 1.639 98 M HN 0.713 nan 8.290 nan 0.000 0.461 99 Y N 2.144 122.619 120.300 0.291 0.000 2.615 99 Y HA 0.969 5.520 4.550 0.001 0.000 0.341 99 Y C -0.415 175.760 175.900 0.457 0.000 1.089 99 Y CA -0.541 57.820 58.100 0.435 0.000 1.049 99 Y CB 1.318 40.100 38.460 0.537 0.000 1.296 99 Y HN 0.897 nan 8.280 nan 0.000 0.470 100 G N -0.590 108.691 108.800 0.803 0.000 2.327 100 G HA2 0.480 4.440 3.960 0.001 0.000 0.291 100 G HA3 0.480 4.440 3.960 0.001 0.000 0.291 100 G C -1.531 173.583 174.900 0.358 0.000 1.290 100 G CA -0.388 45.063 45.100 0.585 0.000 0.857 100 G HN 1.648 nan 8.290 nan 0.000 0.520 101 c N -1.411 117.320 118.600 0.219 0.000 3.236 101 c HA 0.929 5.500 4.570 0.001 0.000 0.312 101 c C -1.508 172.573 174.090 -0.014 0.000 1.374 101 c CA -1.134 55.180 56.329 -0.025 0.000 1.455 101 c CB 1.702 44.255 42.510 0.072 0.000 1.834 101 c HN 0.760 nan 8.230 nan 0.000 0.460 102 D N 0.565 120.849 120.400 -0.193 0.000 2.481 102 D HA 0.689 5.330 4.640 0.001 0.000 0.244 102 D C -0.600 175.587 176.300 -0.189 0.000 1.057 102 D CA -0.073 53.849 54.000 -0.130 0.000 0.848 102 D CB 2.189 42.915 40.800 -0.122 0.000 1.388 102 D HN 0.961 nan 8.370 nan 0.000 0.475 103 V N -0.883 118.982 119.914 -0.082 0.000 2.680 103 V HA 0.946 5.066 4.120 0.001 0.000 0.309 103 V C 0.708 176.804 176.094 0.005 0.000 1.052 103 V CA -0.842 61.432 62.300 -0.042 0.000 0.908 103 V CB 1.438 33.247 31.823 -0.023 0.000 1.001 103 V HN 0.483 nan 8.190 nan 0.000 0.431 104 G N 1.931 110.752 108.800 0.035 0.000 2.611 104 G HA2 0.343 4.304 3.960 0.001 0.000 0.273 104 G HA3 0.343 4.304 3.960 0.001 0.000 0.273 104 G C 0.839 175.835 174.900 0.159 0.000 1.305 104 G CA 0.144 45.280 45.100 0.061 0.000 1.010 104 G HN 0.996 nan 8.290 nan 0.000 0.509 105 S N 0.201 115.982 115.700 0.136 0.000 2.469 105 S HA -0.115 4.355 4.470 0.001 0.000 0.238 105 S C 1.715 176.477 174.600 0.269 0.000 0.998 105 S CA 1.473 59.792 58.200 0.199 0.000 0.957 105 S CB -0.157 63.101 63.200 0.097 0.000 0.764 105 S HN 0.780 nan 8.310 nan 0.000 0.514 106 D N -1.291 119.235 120.400 0.209 0.000 2.340 106 D HA -0.068 4.572 4.640 0.001 0.000 0.220 106 D C -0.188 176.301 176.300 0.314 0.000 1.039 106 D CA -0.162 53.936 54.000 0.163 0.000 0.866 106 D CB -0.454 40.402 40.800 0.093 0.000 0.913 106 D HN 0.364 nan 8.370 nan 0.000 0.523 107 W N 0.620 121.951 121.300 0.052 0.000 3.105 107 W HA -0.217 4.444 4.660 0.001 0.000 0.308 107 W C -0.213 176.331 176.519 0.042 0.000 1.182 107 W CA -0.475 56.899 57.345 0.048 0.000 0.612 107 W CB -2.471 26.997 29.460 0.013 0.000 2.238 107 W HN 0.051 nan 8.180 nan 0.000 1.307 108 R N 0.031 120.664 120.500 0.222 0.000 2.668 108 R HA 0.508 4.849 4.340 0.001 0.000 0.279 108 R C 0.196 176.583 176.300 0.145 0.000 0.976 108 R CA -1.271 54.931 56.100 0.170 0.000 0.978 108 R CB 0.786 31.171 30.300 0.142 0.000 1.133 108 R HN -0.141 nan 8.270 nan 0.000 0.484 109 F N 2.498 122.462 119.950 0.024 0.000 2.612 109 F HA -0.102 4.426 4.527 0.002 0.000 0.389 109 F C 0.358 176.157 175.800 -0.001 0.000 1.055 109 F CA 0.695 58.693 58.000 -0.003 0.000 1.232 109 F CB 0.395 39.383 39.000 -0.020 0.000 1.044 109 F HN 0.441 nan 8.300 nan 0.000 0.560 110 L N 4.779 125.542 121.223 -0.765 0.000 2.445 110 L HA 0.324 4.664 4.340 0.001 0.000 0.207 110 L C 0.470 176.783 176.870 -0.928 0.000 1.053 110 L CA -0.021 54.473 54.840 -0.577 0.000 0.841 110 L CB 0.235 42.116 42.059 -0.297 0.000 1.074 110 L HN 0.670 nan 8.230 nan 0.000 0.479 111 R N -1.022 118.614 120.500 -1.440 0.000 2.728 111 R HA 0.450 4.790 4.340 0.001 0.000 0.259 111 R C -1.623 174.196 176.300 -0.801 0.000 1.057 111 R CA -0.226 55.359 56.100 -0.857 0.000 0.908 111 R CB 1.520 31.613 30.300 -0.346 0.000 1.259 111 R HN 0.032 nan 8.270 nan 0.000 0.472 112 G N 1.775 110.333 108.800 -0.404 0.000 2.605 112 G HA2 0.738 4.698 3.960 0.001 0.000 0.296 112 G HA3 0.738 4.698 3.960 0.001 0.000 0.296 112 G C -1.955 172.651 174.900 -0.489 0.000 1.304 112 G CA -0.544 44.267 45.100 -0.480 0.000 0.941 112 G HN 0.411 nan 8.290 nan 0.000 0.475 113 Y N -1.608 118.855 120.300 0.271 0.000 2.597 113 Y HA 0.728 5.279 4.550 0.002 0.000 0.340 113 Y C -0.754 175.402 175.900 0.427 0.000 1.097 113 Y CA -1.848 56.425 58.100 0.287 0.000 1.037 113 Y CB 1.874 40.469 38.460 0.225 0.000 1.305 113 Y HN 0.771 nan 8.280 nan 0.000 0.463 114 H N 0.346 119.727 119.070 0.518 0.000 3.021 114 H HA 0.464 5.021 4.556 0.001 0.000 0.293 114 H C -1.692 173.978 175.328 0.569 0.000 1.244 114 H CA -0.300 56.084 56.048 0.560 0.000 1.596 114 H CB 0.774 30.840 29.762 0.506 0.000 1.720 114 H HN 0.755 nan 8.280 nan 0.000 0.537 115 Q N 3.341 123.359 119.800 0.363 0.000 2.256 115 Q HA 0.288 4.628 4.340 0.001 0.000 0.257 115 Q C -1.406 174.820 176.000 0.377 0.000 0.936 115 Q CA -0.961 55.071 55.803 0.382 0.000 0.903 115 Q CB 2.751 31.658 28.738 0.281 0.000 1.263 115 Q HN 0.589 nan 8.270 nan 0.000 0.440 116 Y N 0.620 121.129 120.300 0.349 0.000 2.442 116 Y HA 0.679 5.230 4.550 0.001 0.000 0.344 116 Y C -1.443 174.681 175.900 0.373 0.000 0.976 116 Y CA -0.730 57.596 58.100 0.376 0.000 1.040 116 Y CB 1.581 40.341 38.460 0.501 0.000 1.228 116 Y HN 0.718 nan 8.280 nan 0.000 0.451 117 A N 4.444 127.420 122.820 0.259 0.000 2.498 117 A HA 0.658 4.979 4.320 0.001 0.000 0.298 117 A C -2.635 175.108 177.584 0.264 0.000 1.075 117 A CA -0.590 51.636 52.037 0.314 0.000 0.714 117 A CB 1.291 20.405 19.000 0.191 0.000 1.299 117 A HN 0.698 nan 8.150 nan 0.000 0.407 118 Y N 1.205 121.598 120.300 0.154 0.000 2.346 118 Y HA 0.445 4.996 4.550 0.001 0.000 0.332 118 Y C -0.407 175.515 175.900 0.036 0.000 0.985 118 Y CA -0.853 57.280 58.100 0.055 0.000 1.112 118 Y CB 1.187 39.643 38.460 -0.007 0.000 1.170 118 Y HN 0.875 nan 8.280 nan 0.000 0.447 119 D N 4.643 124.801 120.400 -0.404 0.000 2.689 119 D HA -0.180 4.461 4.640 0.001 0.000 0.237 119 D C 1.205 177.427 176.300 -0.130 0.000 1.148 119 D CA 1.970 55.770 54.000 -0.333 0.000 0.656 119 D CB -1.122 39.394 40.800 -0.474 0.000 1.050 119 D HN 1.270 nan 8.370 nan 0.000 0.426 120 G N -0.803 107.965 108.800 -0.054 0.000 2.184 120 G HA2 -0.375 3.586 3.960 0.001 0.000 0.264 120 G HA3 -0.375 3.586 3.960 0.001 0.000 0.264 120 G C 0.298 175.218 174.900 0.033 0.000 0.975 120 G CA 0.929 46.022 45.100 -0.011 0.000 0.642 120 G HN 0.531 nan 8.290 nan 0.000 0.536 121 K N 0.742 121.182 120.400 0.067 0.000 2.156 121 K HA 0.487 4.807 4.320 0.001 0.000 0.254 121 K C -0.693 176.025 176.600 0.198 0.000 0.950 121 K CA -1.128 55.228 56.287 0.115 0.000 0.849 121 K CB 1.251 33.818 32.500 0.112 0.000 1.100 121 K HN 0.012 nan 8.250 nan 0.000 0.434 122 D N 1.121 121.635 120.400 0.189 0.000 2.525 122 D HA -0.107 4.534 4.640 0.001 0.000 0.235 122 D C -0.104 176.397 176.300 0.335 0.000 1.137 122 D CA 0.762 54.906 54.000 0.241 0.000 0.868 122 D CB 0.377 41.283 40.800 0.177 0.000 1.180 122 D HN 0.501 nan 8.370 nan 0.000 0.465 123 Y N 2.371 122.828 120.300 0.263 0.000 2.891 123 Y HA 0.408 4.959 4.550 0.000 0.000 0.228 123 Y C 0.057 176.053 175.900 0.160 0.000 1.000 123 Y CA -0.002 58.250 58.100 0.254 0.000 1.491 123 Y CB 0.539 39.236 38.460 0.396 0.000 1.394 123 Y HN 0.413 nan 8.280 nan 0.000 0.477 124 I N 0.768 121.486 120.570 0.247 0.000 2.802 124 I HA 0.680 4.851 4.170 0.001 0.000 0.298 124 I C -1.723 174.660 176.117 0.444 0.000 1.176 124 I CA -0.984 60.386 61.300 0.116 0.000 1.025 124 I CB 2.095 39.958 38.000 -0.229 0.000 1.243 124 I HN 0.253 nan 8.210 nan 0.000 0.424 125 A N 5.718 128.840 122.820 0.505 0.000 2.572 125 A HA 0.684 5.004 4.320 0.001 0.000 0.295 125 A C -1.992 175.966 177.584 0.624 0.000 1.072 125 A CA -0.537 51.861 52.037 0.601 0.000 0.691 125 A CB 1.705 20.941 19.000 0.394 0.000 1.291 125 A HN 0.601 nan 8.150 nan 0.000 0.404 126 L N 1.632 123.138 121.223 0.472 0.000 2.281 126 L HA 0.359 4.699 4.340 0.001 0.000 0.285 126 L C 0.470 177.349 176.870 0.016 0.000 1.074 126 L CA 0.126 54.930 54.840 -0.061 0.000 0.817 126 L CB 0.317 42.277 42.059 -0.165 0.000 1.168 126 L HN 0.691 nan 8.230 nan 0.000 0.434 127 K N 3.541 123.893 120.400 -0.080 0.000 2.286 127 K HA 0.002 4.323 4.320 0.001 0.000 0.256 127 K C 0.940 177.543 176.600 0.004 0.000 0.999 127 K CA -0.099 56.186 56.287 -0.003 0.000 0.908 127 K CB 0.531 33.017 32.500 -0.023 0.000 0.981 127 K HN 0.667 nan 8.250 nan 0.000 0.500 128 E N 1.363 121.592 120.200 0.049 0.000 2.130 128 E HA -0.241 4.109 4.350 0.001 0.000 0.196 128 E C 1.218 177.844 176.600 0.043 0.000 0.998 128 E CA 1.820 58.258 56.400 0.063 0.000 0.806 128 E CB -0.009 29.733 29.700 0.069 0.000 0.738 128 E HN 0.593 nan 8.360 nan 0.000 0.459 129 D N 0.400 120.806 120.400 0.010 0.000 2.384 129 D HA -0.189 4.452 4.640 0.001 0.000 0.222 129 D C 0.989 177.266 176.300 -0.038 0.000 0.976 129 D CA 0.420 54.418 54.000 -0.004 0.000 0.915 129 D CB -0.497 40.294 40.800 -0.015 0.000 0.896 129 D HN 0.270 nan 8.370 nan 0.000 0.523 130 L N -1.747 119.435 121.223 -0.068 0.000 3.843 130 L HA -0.286 4.054 4.340 0.001 0.000 0.411 130 L C 1.236 177.999 176.870 -0.179 0.000 1.205 130 L CA 0.441 55.205 54.840 -0.125 0.000 0.945 130 L CB -1.665 40.357 42.059 -0.062 0.000 1.929 130 L HN 0.163 nan 8.230 nan 0.000 0.934 131 R N -1.101 119.282 120.500 -0.195 0.000 2.568 131 R HA 0.188 4.529 4.340 0.001 0.000 0.254 131 R C 0.496 176.675 176.300 -0.200 0.000 0.925 131 R CA 0.794 56.802 56.100 -0.153 0.000 1.025 131 R CB 0.976 31.236 30.300 -0.067 0.000 1.428 131 R HN 0.498 nan 8.270 nan 0.000 0.573 132 S N -1.481 114.042 115.700 -0.296 0.000 2.661 132 S HA 0.578 5.049 4.470 0.001 0.000 0.285 132 S C -1.341 173.026 174.600 -0.388 0.000 1.138 132 S CA -0.954 57.103 58.200 -0.239 0.000 0.855 132 S CB 1.408 64.583 63.200 -0.042 0.000 1.136 132 S HN 0.165 nan 8.310 nan 0.000 0.484 133 W N 0.081 121.424 121.300 0.072 0.000 2.706 133 W HA 0.640 5.300 4.660 0.000 0.000 0.346 133 W C -0.530 176.010 176.519 0.036 0.000 1.071 133 W CA -0.573 56.818 57.345 0.077 0.000 1.206 133 W CB 2.092 31.593 29.460 0.068 0.000 1.413 133 W HN 0.572 nan 8.180 nan 0.000 0.542 134 T N 2.331 117.070 114.554 0.308 0.000 2.809 134 T HA 0.586 4.936 4.350 0.001 0.000 0.296 134 T C -0.365 174.389 174.700 0.091 0.000 1.015 134 T CA -0.473 61.722 62.100 0.159 0.000 0.954 134 T CB 0.629 69.579 68.868 0.136 0.000 0.950 134 T HN 0.486 nan 8.240 nan 0.000 0.450 135 A N 2.311 125.120 122.820 -0.019 0.000 2.289 135 A HA 0.730 5.051 4.320 0.001 0.000 0.298 135 A C 1.427 178.940 177.584 -0.118 0.000 1.208 135 A CA -0.448 51.491 52.037 -0.163 0.000 0.845 135 A CB 0.351 19.190 19.000 -0.269 0.000 1.125 135 A HN 0.960 nan 8.150 nan 0.000 0.517 136 A N 2.442 125.187 122.820 -0.126 0.000 1.930 136 A HA 0.193 4.514 4.320 0.001 0.000 0.217 136 A C 0.842 178.407 177.584 -0.031 0.000 1.175 136 A CA 1.938 53.959 52.037 -0.028 0.000 0.627 136 A CB -0.388 18.642 19.000 0.049 0.000 0.815 136 A HN 0.930 nan 8.150 nan 0.000 0.443 137 D N -4.382 115.963 120.400 -0.092 0.000 2.867 137 D HA 0.350 4.990 4.640 0.001 0.000 0.308 137 D C 0.655 176.864 176.300 -0.152 0.000 1.202 137 D CA -0.667 53.296 54.000 -0.062 0.000 1.035 137 D CB -0.167 40.660 40.800 0.045 0.000 1.427 137 D HN -0.158 nan 8.370 nan 0.000 0.570 138 M N -0.120 119.399 119.600 -0.134 0.000 2.254 138 M HA 0.081 4.562 4.480 0.001 0.000 0.265 138 M C 2.000 178.115 176.300 -0.308 0.000 1.066 138 M CA 1.514 56.698 55.300 -0.194 0.000 1.123 138 M CB -1.287 31.227 32.600 -0.143 0.000 1.388 138 M HN 0.670 nan 8.290 nan 0.000 0.425 139 A N 0.477 123.099 122.820 -0.331 0.000 1.883 139 A HA -0.063 4.258 4.320 0.001 0.000 0.217 139 A C 2.332 179.603 177.584 -0.522 0.000 1.186 139 A CA 2.204 53.950 52.037 -0.485 0.000 0.624 139 A CB -0.965 17.727 19.000 -0.512 0.000 0.822 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 A N -1.234 121.252 122.820 -0.558 0.000 2.172 140 A HA -0.116 4.205 4.320 0.001 0.000 0.216 140 A C 2.019 179.203 177.584 -0.667 0.000 1.154 140 A CA 1.316 52.821 52.037 -0.886 0.000 0.701 140 A CB -0.401 17.897 19.000 -1.171 0.000 0.789 140 A HN 0.594 nan 8.150 nan 0.000 0.465 141 Q N -0.608 118.864 119.800 -0.547 0.000 2.050 141 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 141 Q C 2.091 177.627 176.000 -0.773 0.000 0.980 141 Q CA 2.060 57.507 55.803 -0.593 0.000 0.840 141 Q CB -0.807 27.660 28.738 -0.453 0.000 0.898 141 Q HN 0.638 nan 8.270 nan 0.000 0.424 142 T N 0.876 115.064 114.554 -0.611 0.000 2.788 142 T HA -0.109 4.242 4.350 0.001 0.000 0.268 142 T C 1.919 176.354 174.700 -0.442 0.000 1.044 142 T CA 1.747 63.563 62.100 -0.473 0.000 1.139 142 T CB -0.244 68.303 68.868 -0.535 0.000 0.867 142 T HN 0.330 nan 8.240 nan 0.000 0.454 143 T N 1.376 115.595 114.554 -0.558 0.000 2.777 143 T HA -0.052 4.299 4.350 0.001 0.000 0.266 143 T C 1.965 176.147 174.700 -0.864 0.000 1.040 143 T CA 1.154 62.829 62.100 -0.708 0.000 1.141 143 T CB -0.148 68.229 68.868 -0.818 0.000 0.868 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 K N 0.025 119.978 120.400 -0.746 0.000 2.063 144 K HA -0.210 4.111 4.320 0.001 0.000 0.208 144 K C 2.213 178.634 176.600 -0.299 0.000 1.048 144 K CA 1.429 57.374 56.287 -0.570 0.000 0.928 144 K CB -0.090 32.149 32.500 -0.434 0.000 0.713 144 K HN 0.382 nan 8.250 nan 0.000 0.442 145 H N 0.811 119.737 119.070 -0.241 0.000 2.270 145 H HA -0.086 4.470 4.556 0.001 0.000 0.299 145 H C 2.012 177.270 175.328 -0.116 0.000 1.077 145 H CA 1.540 57.499 56.048 -0.147 0.000 1.294 145 H CB -0.308 29.369 29.762 -0.142 0.000 1.371 145 H HN 0.197 nan 8.280 nan 0.000 0.491 146 K N -0.192 120.206 120.400 -0.003 0.000 2.032 146 K HA -0.231 4.089 4.320 0.001 0.000 0.218 146 K C 2.248 178.928 176.600 0.134 0.000 1.054 146 K CA 1.907 58.218 56.287 0.039 0.000 0.941 146 K CB -0.270 32.245 32.500 0.025 0.000 0.720 146 K HN 0.255 nan 8.250 nan 0.000 0.449 147 W N 1.445 122.599 121.300 -0.243 0.000 2.363 147 W HA -0.102 4.559 4.660 0.000 0.000 0.296 147 W C 1.925 178.360 176.519 -0.140 0.000 1.212 147 W CA 0.722 57.893 57.345 -0.289 0.000 1.260 147 W CB -0.756 28.303 29.460 -0.668 0.000 1.131 147 W HN 0.284 nan 8.180 nan 0.000 0.530 148 E N -0.109 120.162 120.200 0.119 0.000 2.051 148 E HA -0.164 4.186 4.350 0.001 0.000 0.192 148 E C 2.339 178.856 176.600 -0.139 0.000 0.991 148 E CA 1.594 58.044 56.400 0.083 0.000 0.799 148 E CB -0.543 29.221 29.700 0.106 0.000 0.748 148 E HN 0.125 nan 8.360 nan 0.000 0.449 149 A N 1.002 123.764 122.820 -0.096 0.000 2.019 149 A HA -0.058 4.263 4.320 0.001 0.000 0.219 149 A C 2.170 179.653 177.584 -0.169 0.000 1.164 149 A CA 1.570 53.517 52.037 -0.150 0.000 0.644 149 A CB -0.295 18.672 19.000 -0.055 0.000 0.805 149 A HN 0.271 nan 8.150 nan 0.000 0.449 150 A N -2.129 120.638 122.820 -0.087 0.000 2.308 150 A HA 0.364 4.685 4.320 0.001 0.000 0.217 150 A C 0.583 178.197 177.584 0.049 0.000 1.216 150 A CA 0.418 52.446 52.037 -0.015 0.000 0.864 150 A CB -0.571 18.419 19.000 -0.017 0.000 0.902 150 A HN 0.679 nan 8.150 nan 0.000 0.499 151 H N -1.945 117.160 119.070 0.059 0.000 2.677 151 H HA -0.144 4.413 4.556 0.001 0.000 0.321 151 H C 0.993 176.344 175.328 0.038 0.000 1.171 151 H CA 0.282 56.369 56.048 0.065 0.000 1.139 151 H CB -2.047 27.732 29.762 0.028 0.000 1.515 151 H HN 0.194 nan 8.280 nan 0.000 0.423 152 V N -0.631 119.352 119.914 0.117 0.000 2.427 152 V HA -0.293 3.827 4.120 0.001 0.000 0.248 152 V C 2.537 178.714 176.094 0.139 0.000 1.051 152 V CA 1.933 64.239 62.300 0.011 0.000 1.048 152 V CB -0.746 30.937 31.823 -0.232 0.000 0.666 152 V HN 0.813 nan 8.190 nan 0.000 0.456 153 A N 1.259 124.255 122.820 0.294 0.000 1.849 153 A HA -0.266 4.054 4.320 0.001 0.000 0.217 153 A C 2.226 179.814 177.584 0.006 0.000 1.202 153 A CA 2.080 54.164 52.037 0.079 0.000 0.629 153 A CB -0.655 18.336 19.000 -0.015 0.000 0.834 153 A HN 0.677 nan 8.150 nan 0.000 0.447 154 E N -0.308 119.918 120.200 0.044 0.000 2.160 154 E HA -0.315 4.035 4.350 0.001 0.000 0.195 154 E C 1.925 178.520 176.600 -0.008 0.000 0.991 154 E CA 1.667 58.071 56.400 0.006 0.000 0.810 154 E CB -0.562 29.145 29.700 0.011 0.000 0.742 154 E HN 0.669 nan 8.360 nan 0.000 0.466 155 Q N 0.942 120.740 119.800 -0.004 0.000 2.020 155 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 155 Q C 2.396 178.381 176.000 -0.025 0.000 0.982 155 Q CA 1.308 57.093 55.803 -0.030 0.000 0.838 155 Q CB -0.262 28.435 28.738 -0.068 0.000 0.899 155 Q HN 0.356 nan 8.270 nan 0.000 0.423 156 L N -0.338 120.860 121.223 -0.042 0.000 2.056 156 L HA -0.158 4.183 4.340 0.001 0.000 0.207 156 L C 2.605 179.507 176.870 0.052 0.000 1.078 156 L CA 1.478 56.311 54.840 -0.012 0.000 0.749 156 L CB -0.393 41.630 42.059 -0.059 0.000 0.901 156 L HN 0.225 nan 8.230 nan 0.000 0.433 157 R N 0.272 120.766 120.500 -0.011 0.000 2.105 157 R HA -0.217 4.124 4.340 0.001 0.000 0.239 157 R C 2.262 178.530 176.300 -0.053 0.000 1.135 157 R CA 1.526 57.599 56.100 -0.045 0.000 0.967 157 R CB -0.255 29.998 30.300 -0.079 0.000 0.861 157 R HN 0.354 nan 8.270 nan 0.000 0.442 158 A N 0.163 122.973 122.820 -0.017 0.000 1.877 158 A HA -0.236 4.085 4.320 0.001 0.000 0.216 158 A C 2.047 179.652 177.584 0.035 0.000 1.186 158 A CA 1.484 53.516 52.037 -0.010 0.000 0.620 158 A CB -1.017 17.988 19.000 0.009 0.000 0.822 158 A HN 0.641 nan 8.150 nan 0.000 0.443 159 Y N 0.610 120.893 120.300 -0.029 0.000 2.114 159 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 159 Y C 1.971 177.906 175.900 0.057 0.000 1.143 159 Y CA 2.014 60.123 58.100 0.015 0.000 1.135 159 Y CB -0.416 38.033 38.460 -0.018 0.000 0.980 159 Y HN 0.205 nan 8.280 nan 0.000 0.499 160 L N -0.028 121.181 121.223 -0.023 0.000 2.083 160 L HA -0.188 4.153 4.340 0.001 0.000 0.209 160 L C 2.301 179.138 176.870 -0.055 0.000 1.083 160 L CA 1.809 56.627 54.840 -0.037 0.000 0.752 160 L CB -0.521 41.620 42.059 0.137 0.000 0.899 160 L HN 0.280 nan 8.230 nan 0.000 0.433 161 E N -0.563 119.496 120.200 -0.235 0.000 2.299 161 E HA -0.035 4.316 4.350 0.001 0.000 0.193 161 E C 1.698 178.168 176.600 -0.217 0.000 0.998 161 E CA 0.648 56.746 56.400 -0.502 0.000 0.851 161 E CB 0.170 29.496 29.700 -0.624 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 0.218 108.940 108.800 -0.129 0.000 2.487 162 G HA2 -0.073 3.887 3.960 0.001 0.000 0.212 162 G HA3 -0.073 3.887 3.960 0.001 0.000 0.212 162 G C 1.337 176.225 174.900 -0.020 0.000 1.988 162 G CA 0.438 45.503 45.100 -0.059 0.000 0.724 162 G HN 0.044 nan 8.290 nan 0.000 0.755 163 T N 0.795 115.359 114.554 0.018 0.000 2.620 163 T HA -0.317 4.033 4.350 0.001 0.000 0.267 163 T C 2.309 177.076 174.700 0.111 0.000 1.044 163 T CA 1.778 63.969 62.100 0.152 0.000 1.161 163 T CB -0.928 68.085 68.868 0.240 0.000 0.862 163 T HN 0.409 nan 8.240 nan 0.000 0.438 164 c N 1.202 119.638 118.600 -0.273 0.000 2.398 164 c HA -0.100 4.471 4.570 0.001 0.000 0.276 164 c C 2.797 176.904 174.090 0.028 0.000 1.222 164 c CA 0.962 57.149 56.329 -0.236 0.000 1.746 164 c CB -1.328 40.875 42.510 -0.511 0.000 2.039 164 c HN 0.432 nan 8.230 nan 0.000 0.470 165 V N 0.872 120.798 119.914 0.019 0.000 2.307 165 V HA -0.176 3.945 4.120 0.001 0.000 0.245 165 V C 2.444 178.543 176.094 0.008 0.000 1.045 165 V CA 2.402 64.731 62.300 0.048 0.000 1.024 165 V CB -0.840 31.043 31.823 0.100 0.000 0.651 165 V HN 0.607 nan 8.190 nan 0.000 0.449 166 E N -1.016 119.187 120.200 0.004 0.000 2.085 166 E HA -0.274 4.077 4.350 0.001 0.000 0.194 166 E C 2.033 178.516 176.600 -0.195 0.000 0.994 166 E CA 1.890 58.238 56.400 -0.088 0.000 0.801 166 E CB -0.250 29.385 29.700 -0.109 0.000 0.743 166 E HN 0.716 nan 8.360 nan 0.000 0.453 167 W N 0.690 121.888 121.300 -0.171 0.000 2.436 167 W HA -0.048 4.612 4.660 0.001 0.000 0.284 167 W C 2.139 178.359 176.519 -0.498 0.000 1.225 167 W CA 0.111 57.233 57.345 -0.372 0.000 1.271 167 W CB -0.290 29.011 29.460 -0.265 0.000 1.114 167 W HN 0.112 nan 8.180 nan 0.000 0.559 168 L N 1.242 122.462 121.223 -0.005 0.000 2.042 168 L HA -0.169 4.172 4.340 0.001 0.000 0.210 168 L C 2.258 178.980 176.870 -0.246 0.000 1.076 168 L CA 1.932 56.753 54.840 -0.032 0.000 0.749 168 L CB -0.836 41.203 42.059 -0.033 0.000 0.893 168 L HN -0.061 nan 8.230 nan 0.000 0.432 169 R N -0.645 119.682 120.500 -0.288 0.000 2.073 169 R HA -0.182 4.159 4.340 0.001 0.000 0.234 169 R C 2.410 178.575 176.300 -0.226 0.000 1.134 169 R CA 1.572 57.463 56.100 -0.348 0.000 0.952 169 R CB -0.507 29.742 30.300 -0.085 0.000 0.850 169 R HN 0.373 nan 8.270 nan 0.000 0.433 170 R N 0.394 120.730 120.500 -0.274 0.000 2.083 170 R HA -0.196 4.144 4.340 0.001 0.000 0.237 170 R C 1.906 178.107 176.300 -0.164 0.000 1.137 170 R CA 1.674 57.603 56.100 -0.286 0.000 0.951 170 R CB -0.457 29.512 30.300 -0.552 0.000 0.851 170 R HN 0.173 nan 8.270 nan 0.000 0.434 171 Y N 0.823 121.057 120.300 -0.110 0.000 2.207 171 Y HA -0.163 4.387 4.550 0.001 0.000 0.287 171 Y C 2.119 177.757 175.900 -0.438 0.000 1.156 171 Y CA 1.006 58.980 58.100 -0.210 0.000 1.182 171 Y CB -0.608 37.718 38.460 -0.224 0.000 0.979 171 Y HN 0.070 nan 8.280 nan 0.000 0.521 172 L N 0.084 121.152 121.223 -0.259 0.000 2.083 172 L HA -0.209 4.132 4.340 0.001 0.000 0.209 172 L C 2.387 179.170 176.870 -0.145 0.000 1.083 172 L CA 1.747 56.386 54.840 -0.335 0.000 0.752 172 L CB -0.460 41.223 42.059 -0.626 0.000 0.899 172 L HN 0.367 nan 8.230 nan 0.000 0.433 173 E N -0.343 119.834 120.200 -0.038 0.000 2.086 173 E HA -0.158 4.192 4.350 0.001 0.000 0.190 173 E C 1.499 178.071 176.600 -0.047 0.000 0.975 173 E CA 0.968 57.370 56.400 0.004 0.000 0.813 173 E CB -0.601 29.123 29.700 0.040 0.000 0.768 173 E HN 0.615 nan 8.360 nan 0.000 0.457 174 N N 1.066 119.741 118.700 -0.042 0.000 2.192 174 N HA -0.101 4.640 4.740 0.001 0.000 0.188 174 N C 1.288 176.772 175.510 -0.043 0.000 1.013 174 N CA 1.102 54.167 53.050 0.025 0.000 0.863 174 N CB -0.081 38.504 38.487 0.164 0.000 0.990 174 N HN 0.213 nan 8.380 nan 0.000 0.430 175 G N 0.686 109.270 108.800 -0.361 0.000 4.098 175 G HA2 0.075 4.036 3.960 0.001 0.000 0.300 175 G HA3 0.075 4.036 3.960 0.001 0.000 0.300 175 G C 0.819 175.474 174.900 -0.408 0.000 1.187 175 G CA -0.430 44.273 45.100 -0.663 0.000 0.964 175 G HN 0.104 nan 8.290 nan 0.000 0.559 176 K N 0.792 121.080 120.400 -0.185 0.000 2.000 176 K HA -0.182 4.138 4.320 0.001 0.000 0.218 176 K C 2.103 178.665 176.600 -0.064 0.000 1.053 176 K CA 1.759 57.994 56.287 -0.087 0.000 0.946 176 K CB 0.070 32.553 32.500 -0.028 0.000 0.723 176 K HN 0.185 nan 8.250 nan 0.000 0.446 177 E N -0.102 120.073 120.200 -0.042 0.000 2.209 177 E HA -0.161 4.189 4.350 0.001 0.000 0.196 177 E C 1.975 178.559 176.600 -0.027 0.000 0.993 177 E CA 1.554 57.947 56.400 -0.013 0.000 0.819 177 E CB -0.297 29.408 29.700 0.009 0.000 0.745 177 E HN 0.465 nan 8.360 nan 0.000 0.477 178 T N 1.167 115.673 114.554 -0.080 0.000 2.898 178 T HA 0.107 4.458 4.350 0.001 0.000 0.241 178 T C 2.195 176.825 174.700 -0.116 0.000 1.024 178 T CA 0.273 62.314 62.100 -0.098 0.000 1.174 178 T CB -0.216 68.617 68.868 -0.058 0.000 0.873 178 T HN 0.019 nan 8.240 nan 0.000 0.422 179 L N 0.770 121.879 121.223 -0.190 0.000 2.056 179 L HA 0.033 4.373 4.340 0.001 0.000 0.207 179 L C 2.002 178.931 176.870 0.098 0.000 1.078 179 L CA 1.198 55.995 54.840 -0.070 0.000 0.749 179 L CB -0.453 41.433 42.059 -0.289 0.000 0.901 179 L HN 0.248 nan 8.230 nan 0.000 0.433 180 Q N 0.840 120.667 119.800 0.044 0.000 2.294 180 Q HA 0.068 4.409 4.340 0.001 0.000 0.256 180 Q C -0.020 176.072 176.000 0.154 0.000 0.907 180 Q CA -0.146 55.738 55.803 0.136 0.000 0.954 180 Q CB 0.112 28.913 28.738 0.105 0.000 1.102 180 Q HN 0.387 nan 8.270 nan 0.000 0.429 181 R N -0.918 119.697 120.500 0.190 0.000 2.832 181 R HA 0.601 4.941 4.340 0.001 0.000 0.271 181 R C -0.866 175.617 176.300 0.306 0.000 0.996 181 R CA -0.559 55.655 56.100 0.190 0.000 0.977 181 R CB 1.388 31.758 30.300 0.116 0.000 1.168 181 R HN -0.066 nan 8.270 nan 0.000 0.482 182 T N -0.716 113.997 114.554 0.264 0.000 2.879 182 T HA 0.332 4.683 4.350 0.001 0.000 0.290 182 T C -1.202 173.680 174.700 0.303 0.000 0.993 182 T CA -1.021 61.278 62.100 0.331 0.000 0.975 182 T CB 1.583 70.600 68.868 0.249 0.000 0.981 182 T HN 0.501 nan 8.240 nan 0.000 0.439 183 D N 2.628 123.252 120.400 0.374 0.000 2.427 183 D HA 0.538 5.179 4.640 0.001 0.000 0.226 183 D C 0.284 176.710 176.300 0.210 0.000 1.076 183 D CA -0.207 53.948 54.000 0.258 0.000 0.849 183 D CB 1.309 42.249 40.800 0.234 0.000 1.052 183 D HN 0.928 nan 8.370 nan 0.000 0.515 184 A N 3.885 126.805 122.820 0.167 0.000 2.520 184 A HA 0.357 4.678 4.320 0.001 0.000 0.245 184 A C -2.106 175.518 177.584 0.067 0.000 1.072 184 A CA -0.806 51.299 52.037 0.113 0.000 0.761 184 A CB -0.163 18.907 19.000 0.117 0.000 1.004 184 A HN 0.282 nan 8.150 nan 0.000 0.499 185 P HA 0.120 nan 4.420 nan 0.000 0.267 185 P C -0.598 176.773 177.300 0.118 0.000 1.205 185 P CA 0.157 63.312 63.100 0.090 0.000 0.765 185 P CB 0.424 32.089 31.700 -0.058 0.000 0.828 186 K N 2.047 122.548 120.400 0.167 0.000 2.297 186 K HA 0.343 4.663 4.320 0.001 0.000 0.286 186 K C 0.595 177.319 176.600 0.206 0.000 1.053 186 K CA -0.224 56.159 56.287 0.160 0.000 0.940 186 K CB 0.437 33.027 32.500 0.149 0.000 1.019 186 K HN 0.499 nan 8.250 nan 0.000 0.475 187 T N 0.003 114.667 114.554 0.184 0.000 2.942 187 T HA 0.529 4.879 4.350 0.001 0.000 0.289 187 T C -0.508 174.357 174.700 0.274 0.000 1.044 187 T CA -0.844 61.367 62.100 0.185 0.000 1.023 187 T CB 1.599 70.527 68.868 0.100 0.000 1.123 187 T HN 0.862 nan 8.240 nan 0.000 0.512 188 H N 0.170 119.368 119.070 0.213 0.000 2.984 188 H HA 0.429 4.987 4.556 0.004 0.000 0.298 188 H C -2.122 173.404 175.328 0.329 0.000 1.378 188 H CA -1.042 55.135 56.048 0.214 0.000 1.241 188 H CB 1.256 31.109 29.762 0.152 0.000 1.894 188 H HN 0.860 nan 8.280 nan 0.000 0.511 189 M N 2.306 122.167 119.600 0.435 0.000 2.465 189 M HA 0.418 4.898 4.480 0.001 0.000 0.316 189 M C -1.177 175.491 176.300 0.613 0.000 1.121 189 M CA -0.515 55.067 55.300 0.470 0.000 0.934 189 M CB 2.221 35.113 32.600 0.486 0.000 1.692 189 M HN 0.838 nan 8.290 nan 0.000 0.444 190 T N -0.179 114.642 114.554 0.445 0.000 2.812 190 T HA 0.390 4.741 4.350 0.001 0.000 0.282 190 T C -0.921 173.716 174.700 -0.106 0.000 0.990 190 T CA -0.698 61.573 62.100 0.284 0.000 0.960 190 T CB 1.098 70.154 68.868 0.313 0.000 0.948 190 T HN 0.748 nan 8.240 nan 0.000 0.438 191 H N 2.624 121.300 119.070 -0.656 0.000 2.488 191 H HA 0.365 4.922 4.556 0.002 0.000 0.322 191 H C -1.388 173.735 175.328 -0.341 0.000 1.078 191 H CA -0.261 55.275 56.048 -0.852 0.000 1.260 191 H CB 0.920 29.578 29.762 -1.842 0.000 1.425 191 H HN 0.933 nan 8.280 nan 0.000 0.471 192 H N 3.464 122.058 119.070 -0.792 0.000 2.906 192 H HA 0.446 5.001 4.556 -0.002 0.000 0.324 192 H C -1.145 173.843 175.328 -0.565 0.000 0.973 192 H CA -0.433 55.317 56.048 -0.496 0.000 1.321 192 H CB 0.838 30.423 29.762 -0.294 0.000 1.535 192 H HN 0.757 nan 8.280 nan 0.000 0.518 193 A N 5.309 127.702 122.820 -0.711 0.000 2.544 193 A HA 0.267 4.587 4.320 0.001 0.000 0.301 193 A C 0.684 178.026 177.584 -0.404 0.000 1.368 193 A CA -0.254 51.512 52.037 -0.452 0.000 1.045 193 A CB -0.523 18.337 19.000 -0.234 0.000 1.129 193 A HN 0.648 nan 8.150 nan 0.000 0.540 194 V N 2.526 122.309 119.914 -0.218 0.000 2.231 194 V HA -0.060 4.061 4.120 0.001 0.000 0.240 194 V C 1.854 177.888 176.094 -0.099 0.000 1.039 194 V CA 2.076 64.325 62.300 -0.085 0.000 0.998 194 V CB -0.735 31.072 31.823 -0.028 0.000 0.639 194 V HN 0.803 nan 8.190 nan 0.000 0.451 195 S N -0.920 114.721 115.700 -0.099 0.000 2.647 195 S HA 0.132 4.603 4.470 0.001 0.000 0.284 195 S C 0.892 175.393 174.600 -0.165 0.000 1.134 195 S CA 0.204 58.340 58.200 -0.106 0.000 1.027 195 S CB 1.188 64.352 63.200 -0.059 0.000 1.180 195 S HN 0.503 nan 8.310 nan 0.000 0.521 196 D N -1.362 118.870 120.400 -0.279 0.000 2.327 196 D HA 0.077 4.718 4.640 0.001 0.000 0.205 196 D C 1.334 177.409 176.300 -0.375 0.000 0.989 196 D CA 1.025 54.806 54.000 -0.366 0.000 0.873 196 D CB 0.036 40.542 40.800 -0.489 0.000 0.955 196 D HN 0.578 nan 8.370 nan 0.000 0.515 197 H N -0.536 118.518 119.070 -0.028 0.000 2.639 197 H HA 0.361 4.916 4.556 -0.002 0.000 0.267 197 H C 0.072 175.380 175.328 -0.033 0.000 0.958 197 H CA 0.304 56.338 56.048 -0.022 0.000 1.221 197 H CB 0.732 30.483 29.762 -0.018 0.000 1.446 197 H HN 0.203 nan 8.280 nan 0.000 0.512 198 E N 0.426 120.642 120.200 0.027 0.000 2.272 198 E HA 0.667 5.017 4.350 0.001 0.000 0.269 198 E C -1.048 175.492 176.600 -0.100 0.000 0.877 198 E CA -0.742 55.641 56.400 -0.029 0.000 0.755 198 E CB 2.964 32.649 29.700 -0.025 0.000 1.192 198 E HN 0.212 nan 8.360 nan 0.000 0.422 199 A N 1.400 124.131 122.820 -0.149 0.000 2.380 199 A HA 0.727 5.048 4.320 0.001 0.000 0.315 199 A C -0.500 176.886 177.584 -0.329 0.000 1.101 199 A CA -0.774 51.100 52.037 -0.271 0.000 0.771 199 A CB 1.429 20.244 19.000 -0.308 0.000 1.287 199 A HN 0.543 nan 8.150 nan 0.000 0.436 200 T N 0.205 114.534 114.554 -0.376 0.000 2.794 200 T HA 0.645 4.996 4.350 0.001 0.000 0.280 200 T C -0.477 173.972 174.700 -0.419 0.000 0.987 200 T CA -0.394 61.495 62.100 -0.351 0.000 0.993 200 T CB 0.467 69.189 68.868 -0.244 0.000 0.939 200 T HN 0.424 nan 8.240 nan 0.000 0.449 201 L N 3.154 124.115 121.223 -0.437 0.000 2.287 201 L HA 0.568 4.909 4.340 0.001 0.000 0.287 201 L C 0.455 177.228 176.870 -0.163 0.000 1.022 201 L CA -0.841 53.795 54.840 -0.340 0.000 0.814 201 L CB 1.492 43.288 42.059 -0.439 0.000 1.217 201 L HN 0.605 nan 8.230 nan 0.000 0.420 202 R N 2.769 123.265 120.500 -0.007 0.000 2.387 202 R HA 0.422 4.762 4.340 0.001 0.000 0.314 202 R C -1.227 175.172 176.300 0.165 0.000 0.958 202 R CA -0.441 55.676 56.100 0.027 0.000 0.846 202 R CB 1.572 31.693 30.300 -0.298 0.000 1.147 202 R HN 0.669 nan 8.270 nan 0.000 0.447 203 c N 6.417 125.163 118.600 0.243 0.000 2.285 203 c HA 0.492 5.062 4.570 0.001 0.000 0.335 203 c C -0.810 173.232 174.090 -0.080 0.000 1.267 203 c CA -0.627 55.752 56.329 0.083 0.000 1.762 203 c CB -0.585 41.857 42.510 -0.114 0.000 2.365 203 c HN 0.885 nan 8.230 nan 0.000 0.527 204 W N 4.238 125.478 121.300 -0.101 0.000 2.438 204 W HA 0.604 5.275 4.660 0.018 0.000 0.324 204 W C 0.031 176.526 176.519 -0.040 0.000 1.119 204 W CA -0.340 56.930 57.345 -0.126 0.000 1.221 204 W CB 1.392 30.479 29.460 -0.622 0.000 1.253 204 W HN 0.883 nan 8.180 nan 0.000 0.555 205 A N 4.593 127.654 122.820 0.401 0.000 2.353 205 A HA 0.865 5.186 4.320 0.001 0.000 0.299 205 A C -1.459 176.482 177.584 0.595 0.000 1.089 205 A CA -0.578 51.676 52.037 0.362 0.000 0.736 205 A CB 0.693 19.772 19.000 0.132 0.000 1.195 205 A HN 0.662 nan 8.150 nan 0.000 0.447 206 L N 0.858 122.379 121.223 0.496 0.000 2.350 206 L HA 0.579 4.920 4.340 0.001 0.000 0.260 206 L C 0.651 177.674 176.870 0.256 0.000 1.015 206 L CA -0.998 54.062 54.840 0.366 0.000 0.821 206 L CB 2.056 44.272 42.059 0.262 0.000 1.370 206 L HN 0.816 nan 8.230 nan 0.000 0.416 207 S N 0.842 116.580 115.700 0.063 0.000 3.581 207 S HA -0.211 4.259 4.470 0.001 0.000 0.354 207 S C -0.353 174.293 174.600 0.077 0.000 1.059 207 S CA 0.927 59.136 58.200 0.016 0.000 1.060 207 S CB -1.727 61.504 63.200 0.053 0.000 0.908 207 S HN 0.529 nan 8.310 nan 0.000 0.475 208 F N -0.917 119.092 119.950 0.099 0.000 2.470 208 F HA 0.873 5.401 4.527 0.001 0.000 0.329 208 F C -0.481 175.489 175.800 0.283 0.000 1.072 208 F CA -1.621 56.393 58.000 0.023 0.000 0.989 208 F CB 0.797 39.629 39.000 -0.281 0.000 1.193 208 F HN 0.069 nan 8.300 nan 0.000 0.481 209 Y N 2.930 123.472 120.300 0.403 0.000 2.480 209 Y HA 0.478 5.029 4.550 0.002 0.000 0.329 209 Y C -2.863 173.379 175.900 0.570 0.000 1.127 209 Y CA -2.228 56.165 58.100 0.489 0.000 1.037 209 Y CB 2.363 41.002 38.460 0.298 0.000 1.320 209 Y HN 0.522 nan 8.280 nan 0.000 0.446 210 P HA 0.216 nan 4.420 nan 0.000 0.302 210 P C -0.122 177.243 177.300 0.108 0.000 1.301 210 P CA 0.492 63.216 63.100 -0.627 0.000 0.745 210 P CB 0.742 32.085 31.700 -0.595 0.000 1.331 211 A N -1.484 121.218 122.820 -0.196 0.000 2.014 211 A HA -0.063 4.258 4.320 0.001 0.000 0.218 211 A C 1.136 178.742 177.584 0.036 0.000 1.163 211 A CA 0.877 52.758 52.037 -0.260 0.000 0.652 211 A CB -1.097 17.234 19.000 -1.114 0.000 0.808 211 A HN 0.545 nan 8.150 nan 0.000 0.449 212 E N -0.110 120.051 120.200 -0.065 0.000 2.452 212 E HA 0.382 4.733 4.350 0.001 0.000 0.261 212 E C -0.420 176.153 176.600 -0.045 0.000 0.987 212 E CA 0.600 56.945 56.400 -0.090 0.000 0.926 212 E CB 0.112 29.721 29.700 -0.152 0.000 0.934 212 E HN 0.419 nan 8.360 nan 0.000 0.452 213 I N 1.844 122.356 120.570 -0.097 0.000 2.809 213 I HA 0.293 4.464 4.170 0.001 0.000 0.301 213 I C -1.667 174.370 176.117 -0.134 0.000 1.660 213 I CA -0.212 61.005 61.300 -0.138 0.000 0.950 213 I CB 1.838 39.622 38.000 -0.359 0.000 1.388 213 I HN 0.679 nan 8.210 nan 0.000 0.569 214 T N 3.803 118.280 114.554 -0.128 0.000 2.991 214 T HA 0.642 4.992 4.350 0.001 0.000 0.303 214 T C -1.131 173.504 174.700 -0.109 0.000 1.015 214 T CA -0.682 61.356 62.100 -0.104 0.000 1.007 214 T CB 1.474 70.295 68.868 -0.078 0.000 1.034 214 T HN 0.432 nan 8.240 nan 0.000 0.446 215 L N 2.815 123.973 121.223 -0.108 0.000 2.325 215 L HA 0.697 5.037 4.340 0.001 0.000 0.281 215 L C -0.217 176.592 176.870 -0.102 0.000 1.004 215 L CA -0.737 54.024 54.840 -0.133 0.000 0.823 215 L CB 2.084 44.053 42.059 -0.150 0.000 1.236 215 L HN 0.781 nan 8.230 nan 0.000 0.415 216 T N -0.205 114.282 114.554 -0.111 0.000 2.893 216 T HA 0.475 4.826 4.350 0.001 0.000 0.291 216 T C -1.179 173.489 174.700 -0.052 0.000 1.028 216 T CA -0.574 61.521 62.100 -0.009 0.000 0.995 216 T CB 1.523 70.422 68.868 0.052 0.000 1.051 216 T HN 0.326 nan 8.240 nan 0.000 0.470 217 W N 1.593 122.978 121.300 0.142 0.000 2.529 217 W HA 0.544 5.212 4.660 0.013 0.000 0.321 217 W C 0.095 176.736 176.519 0.204 0.000 1.047 217 W CA -0.597 56.850 57.345 0.171 0.000 1.216 217 W CB 1.417 30.964 29.460 0.144 0.000 1.357 217 W HN 0.443 nan 8.180 nan 0.000 0.489 218 Q N 3.067 123.185 119.800 0.530 0.000 2.356 218 Q HA 0.449 4.789 4.340 0.001 0.000 0.270 218 Q C -0.543 175.593 176.000 0.226 0.000 1.058 218 Q CA -1.230 54.779 55.803 0.344 0.000 0.802 218 Q CB 2.847 31.792 28.738 0.345 0.000 1.303 218 Q HN 0.214 nan 8.270 nan 0.000 0.444 219 R N 2.368 122.881 120.500 0.023 0.000 2.310 219 R HA 0.150 4.491 4.340 0.001 0.000 0.324 219 R C -1.019 175.196 176.300 -0.142 0.000 0.955 219 R CA 0.038 55.968 56.100 -0.283 0.000 0.830 219 R CB 0.458 30.458 30.300 -0.500 0.000 1.154 219 R HN 0.752 nan 8.270 nan 0.000 0.458 220 D N 3.039 123.369 120.400 -0.116 0.000 3.076 220 D HA -0.180 4.461 4.640 0.001 0.000 0.218 220 D C 0.605 176.906 176.300 0.002 0.000 1.156 220 D CA 1.732 55.704 54.000 -0.046 0.000 0.921 220 D CB -1.207 39.560 40.800 -0.054 0.000 1.113 220 D HN 1.010 nan 8.370 nan 0.000 0.418 221 G N -0.730 108.093 108.800 0.038 0.000 2.132 221 G HA2 -0.260 3.701 3.960 0.001 0.000 0.228 221 G HA3 -0.260 3.701 3.960 0.001 0.000 0.228 221 G C -0.271 174.647 174.900 0.030 0.000 1.000 221 G CA 0.251 45.385 45.100 0.055 0.000 0.693 221 G HN 0.336 nan 8.290 nan 0.000 0.515 222 E N 0.980 121.201 120.200 0.035 0.000 2.234 222 E HA 0.276 4.627 4.350 0.001 0.000 0.266 222 E C -0.241 176.396 176.600 0.062 0.000 0.877 222 E CA -0.730 55.687 56.400 0.028 0.000 0.758 222 E CB 1.266 30.972 29.700 0.010 0.000 1.170 222 E HN 0.321 nan 8.360 nan 0.000 0.415 223 D N 1.804 122.238 120.400 0.056 0.000 2.429 223 D HA -0.064 4.577 4.640 0.001 0.000 0.233 223 D C 0.154 176.519 176.300 0.108 0.000 1.202 223 D CA 0.706 54.758 54.000 0.087 0.000 0.879 223 D CB 0.830 41.661 40.800 0.050 0.000 1.212 223 D HN 0.172 nan 8.370 nan 0.000 0.465 224 Q N 0.104 119.994 119.800 0.150 0.000 2.348 224 Q HA 0.249 4.590 4.340 0.001 0.000 0.271 224 Q C 0.195 176.260 176.000 0.109 0.000 1.067 224 Q CA -0.517 55.378 55.803 0.154 0.000 0.839 224 Q CB 2.017 30.902 28.738 0.245 0.000 1.354 224 Q HN 0.495 nan 8.270 nan 0.000 0.447 229 E N 3.625 123.846 120.200 0.035 0.000 2.145 229 E HA 0.522 4.872 4.350 0.001 0.000 0.262 229 E C -1.074 175.476 176.600 -0.083 0.000 0.883 229 E CA -0.648 55.753 56.400 0.003 0.000 0.748 229 E CB 0.930 30.678 29.700 0.080 0.000 1.140 229 E HN 0.453 nan 8.360 nan 0.000 0.417 230 L N 6.689 127.818 121.223 -0.157 0.000 2.301 230 L HA 0.329 4.669 4.340 0.001 0.000 0.278 230 L C -0.353 176.290 176.870 -0.377 0.000 1.022 230 L CA -0.926 53.770 54.840 -0.240 0.000 0.854 230 L CB 1.240 43.227 42.059 -0.121 0.000 1.226 230 L HN 0.430 nan 8.230 nan 0.000 0.429 231 V N 1.562 121.060 119.914 -0.693 0.000 2.686 231 V HA 0.232 4.352 4.120 0.001 0.000 0.295 231 V C 0.469 176.336 176.094 -0.378 0.000 1.055 231 V CA -0.785 61.121 62.300 -0.656 0.000 1.050 231 V CB 1.155 32.305 31.823 -1.122 0.000 0.984 231 V HN 0.858 nan 8.190 nan 0.000 0.482 232 E N 2.907 122.963 120.200 -0.240 0.000 2.529 232 E HA -0.004 4.346 4.350 0.001 0.000 0.259 232 E C -0.023 176.515 176.600 -0.103 0.000 0.966 232 E CA -0.147 56.168 56.400 -0.143 0.000 0.937 232 E CB 0.421 30.061 29.700 -0.100 0.000 0.923 232 E HN 0.887 nan 8.360 nan 0.000 0.468 233 T N 5.970 120.491 114.554 -0.054 0.000 2.871 233 T HA 0.028 4.379 4.350 0.001 0.000 0.296 233 T C 0.215 174.967 174.700 0.088 0.000 0.998 233 T CA 0.180 62.308 62.100 0.047 0.000 1.162 233 T CB 0.028 68.932 68.868 0.059 0.000 0.947 233 T HN 0.452 nan 8.240 nan 0.000 0.536 234 R N 2.841 123.441 120.500 0.166 0.000 2.778 234 R HA 0.628 4.969 4.340 0.001 0.000 0.277 234 R C -3.331 173.133 176.300 0.273 0.000 0.977 234 R CA -2.607 53.603 56.100 0.184 0.000 0.950 234 R CB 0.950 31.330 30.300 0.133 0.000 1.165 234 R HN 0.235 nan 8.270 nan 0.000 0.474 235 P HA 0.158 nan 4.420 nan 0.000 0.285 235 P C -0.180 177.081 177.300 -0.064 0.000 1.259 235 P CA -0.270 62.837 63.100 0.012 0.000 0.794 235 P CB 1.603 33.315 31.700 0.020 0.000 0.940 236 A N 3.192 125.904 122.820 -0.179 0.000 2.016 236 A HA 0.294 4.614 4.320 0.001 0.000 0.217 236 A C 1.660 179.187 177.584 -0.095 0.000 1.162 236 A CA 1.400 53.373 52.037 -0.106 0.000 0.662 236 A CB -1.351 17.570 19.000 -0.131 0.000 0.812 236 A HN 0.691 nan 8.150 nan 0.000 0.450 237 G N -0.261 108.458 108.800 -0.135 0.000 2.176 237 G HA2 -0.230 3.730 3.960 0.001 0.000 0.232 237 G HA3 -0.230 3.730 3.960 0.001 0.000 0.232 237 G C 0.171 175.010 174.900 -0.102 0.000 0.986 237 G CA 0.819 45.861 45.100 -0.096 0.000 0.643 237 G HN 0.913 nan 8.290 nan 0.000 0.522 238 D N -0.857 119.464 120.400 -0.133 0.000 2.599 238 D HA 0.450 5.090 4.640 0.001 0.000 0.249 238 D C 1.532 177.744 176.300 -0.146 0.000 1.313 238 D CA 0.462 54.394 54.000 -0.113 0.000 0.815 238 D CB -0.262 40.486 40.800 -0.088 0.000 1.077 238 D HN 1.507 nan 8.370 nan 0.000 0.492 239 G N 0.133 108.809 108.800 -0.208 0.000 2.175 239 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 239 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 239 G C 0.484 175.187 174.900 -0.329 0.000 0.982 239 G CA 0.482 45.439 45.100 -0.239 0.000 0.641 239 G HN 0.858 nan 8.290 nan 0.000 0.527 240 T N -1.736 112.596 114.554 -0.370 0.000 2.919 240 T HA 0.831 5.181 4.350 0.001 0.000 0.282 240 T C -0.305 173.955 174.700 -0.733 0.000 1.020 240 T CA -0.863 61.026 62.100 -0.351 0.000 0.994 240 T CB 2.254 71.017 68.868 -0.175 0.000 1.180 240 T HN 0.454 nan 8.240 nan 0.000 0.566 241 F N -0.270 119.387 119.950 -0.489 0.000 2.593 241 F HA 0.604 5.131 4.527 0.001 0.000 0.320 241 F C 0.382 175.624 175.800 -0.930 0.000 1.060 241 F CA -0.979 56.627 58.000 -0.658 0.000 0.940 241 F CB 2.445 41.080 39.000 -0.609 0.000 1.268 241 F HN 0.581 nan 8.300 nan 0.000 0.475 242 Q N 0.948 120.702 119.800 -0.077 0.000 2.416 242 Q HA 0.723 5.064 4.340 0.001 0.000 0.279 242 Q C -1.352 174.924 176.000 0.461 0.000 1.101 242 Q CA -1.351 54.607 55.803 0.260 0.000 0.830 242 Q CB 3.420 32.354 28.738 0.326 0.000 1.402 242 Q HN 0.535 nan 8.270 nan 0.000 0.445 243 K N 1.086 121.786 120.400 0.499 0.000 2.622 243 K HA 0.275 4.596 4.320 0.001 0.000 0.263 243 K C -2.175 174.479 176.600 0.090 0.000 0.947 243 K CA -0.529 55.879 56.287 0.201 0.000 0.885 243 K CB 1.339 33.957 32.500 0.197 0.000 1.362 243 K HN 0.762 nan 8.250 nan 0.000 0.413 244 W N 1.710 122.874 121.300 -0.225 0.000 3.033 244 W HA 0.834 5.485 4.660 -0.016 0.000 0.336 244 W C -1.784 174.586 176.519 -0.248 0.000 1.173 244 W CA -1.054 56.022 57.345 -0.448 0.000 1.185 244 W CB 1.443 30.203 29.460 -1.168 0.000 1.425 244 W HN 0.659 nan 8.180 nan 0.000 0.536 245 A N 1.717 124.659 122.820 0.203 0.000 2.356 245 A HA 0.871 5.192 4.320 0.001 0.000 0.310 245 A C -1.185 176.796 177.584 0.661 0.000 1.075 245 A CA -0.582 51.641 52.037 0.311 0.000 0.746 245 A CB 1.251 20.373 19.000 0.204 0.000 1.221 245 A HN 1.184 nan 8.150 nan 0.000 0.443 246 A N 0.838 123.955 122.820 0.495 0.000 2.380 246 A HA 0.962 5.282 4.320 0.001 0.000 0.315 246 A C -0.475 176.990 177.584 -0.197 0.000 1.101 246 A CA 0.038 52.186 52.037 0.185 0.000 0.771 246 A CB 1.356 20.464 19.000 0.179 0.000 1.287 246 A HN 2.434 nan 8.150 nan 0.000 0.436 247 V N 0.702 120.256 119.914 -0.599 0.000 2.841 247 V HA 0.668 4.789 4.120 0.001 0.000 0.310 247 V C -0.533 175.237 176.094 -0.539 0.000 1.090 247 V CA -0.876 61.033 62.300 -0.651 0.000 0.930 247 V CB 2.132 33.308 31.823 -1.078 0.000 1.014 247 V HN 0.750 nan 8.190 nan 0.000 0.425 248 V N 5.648 125.345 119.914 -0.362 0.000 2.353 248 V HA 0.544 4.665 4.120 0.001 0.000 0.264 248 V C 0.323 176.227 176.094 -0.318 0.000 1.049 248 V CA -0.472 61.652 62.300 -0.293 0.000 0.896 248 V CB 0.877 32.600 31.823 -0.167 0.000 1.025 248 V HN 1.239 nan 8.190 nan 0.000 0.475 249 V N 4.564 124.245 119.914 -0.389 0.000 2.555 249 V HA 0.737 4.857 4.120 0.001 0.000 0.302 249 V C -2.436 173.573 176.094 -0.142 0.000 1.038 249 V CA -2.668 59.413 62.300 -0.364 0.000 0.887 249 V CB 1.936 33.309 31.823 -0.750 0.000 0.991 249 V HN 0.615 nan 8.190 nan 0.000 0.434 250 P HA 0.121 nan 4.420 nan 0.000 0.265 250 P C 0.074 177.402 177.300 0.046 0.000 1.193 250 P CA 0.328 63.445 63.100 0.030 0.000 0.765 250 P CB 0.591 32.329 31.700 0.064 0.000 0.823 251 S N 1.683 117.413 115.700 0.050 0.000 2.552 251 S HA 0.318 4.788 4.470 0.001 0.000 0.289 251 S C 1.648 176.289 174.600 0.069 0.000 1.304 251 S CA 0.960 59.196 58.200 0.060 0.000 1.063 251 S CB -0.210 63.019 63.200 0.048 0.000 0.848 251 S HN 0.916 nan 8.310 nan 0.000 0.499 252 G N 2.446 111.290 108.800 0.073 0.000 2.268 252 G HA2 -0.263 3.697 3.960 0.001 0.000 0.240 252 G HA3 -0.263 3.697 3.960 0.001 0.000 0.240 252 G C 0.296 175.256 174.900 0.099 0.000 1.010 252 G CA 0.132 45.276 45.100 0.074 0.000 0.618 252 G HN 0.665 nan 8.290 nan 0.000 0.516 253 Q N 0.192 120.067 119.800 0.125 0.000 2.237 253 Q HA 0.411 4.752 4.340 0.001 0.000 0.252 253 Q C 1.463 177.630 176.000 0.278 0.000 0.877 253 Q CA 0.013 55.922 55.803 0.177 0.000 1.011 253 Q CB 0.407 29.260 28.738 0.192 0.000 1.118 253 Q HN 0.566 nan 8.270 nan 0.000 0.458 254 E N 1.492 121.826 120.200 0.224 0.000 2.047 254 E HA -0.215 4.136 4.350 0.001 0.000 0.191 254 E C 2.003 178.818 176.600 0.358 0.000 0.987 254 E CA 1.155 57.717 56.400 0.270 0.000 0.799 254 E CB 0.119 29.957 29.700 0.231 0.000 0.752 254 E HN 0.339 nan 8.360 nan 0.000 0.449 255 Q N 0.995 120.953 119.800 0.264 0.000 2.437 255 Q HA -0.142 4.199 4.340 0.001 0.000 0.210 255 Q C 1.400 177.510 176.000 0.184 0.000 0.972 255 Q CA 1.143 57.076 55.803 0.217 0.000 0.903 255 Q CB -0.210 28.611 28.738 0.139 0.000 0.967 255 Q HN 0.244 nan 8.270 nan 0.000 0.486 256 R N -0.554 120.047 120.500 0.169 0.000 2.285 256 R HA 0.024 4.365 4.340 0.001 0.000 0.213 256 R C -0.057 176.181 176.300 -0.103 0.000 1.068 256 R CA 0.488 56.582 56.100 -0.011 0.000 1.004 256 R CB 0.050 30.268 30.300 -0.138 0.000 0.873 256 R HN 0.238 nan 8.270 nan 0.000 0.467 257 Y N -0.099 120.303 120.300 0.169 0.000 2.360 257 Y HA 0.238 4.780 4.550 -0.014 0.000 0.337 257 Y C 0.376 176.474 175.900 0.330 0.000 1.039 257 Y CA -0.799 57.457 58.100 0.260 0.000 1.109 257 Y CB 2.007 40.592 38.460 0.207 0.000 1.201 257 Y HN -0.148 nan 8.280 nan 0.000 0.458 258 T N -0.785 114.035 114.554 0.443 0.000 2.881 258 T HA 0.427 4.778 4.350 0.001 0.000 0.290 258 T C -0.972 173.533 174.700 -0.324 0.000 1.000 258 T CA -0.799 61.352 62.100 0.085 0.000 0.978 258 T CB 0.877 69.710 68.868 -0.058 0.000 0.997 258 T HN 0.779 nan 8.240 nan 0.000 0.443 259 c N 4.431 122.625 118.600 -0.678 0.000 2.388 259 c HA 0.598 5.169 4.570 0.001 0.000 0.362 259 c C -0.378 173.198 174.090 -0.856 0.000 1.266 259 c CA -0.293 55.383 56.329 -1.089 0.000 2.028 259 c CB -0.705 41.111 42.510 -1.157 0.000 2.440 259 c HN 0.987 nan 8.230 nan 0.000 0.547 260 H N 4.635 123.501 119.070 -0.339 0.000 2.646 260 H HA 0.449 5.003 4.556 -0.004 0.000 0.328 260 H C -0.807 174.414 175.328 -0.179 0.000 0.998 260 H CA -0.269 55.667 56.048 -0.186 0.000 1.225 260 H CB 1.439 31.129 29.762 -0.121 0.000 1.457 260 H HN 0.489 nan 8.280 nan 0.000 0.505 261 V N 3.533 123.418 119.914 -0.047 0.000 2.459 261 V HA 0.235 4.356 4.120 0.001 0.000 0.295 261 V C 0.127 176.203 176.094 -0.030 0.000 1.029 261 V CA -0.712 61.546 62.300 -0.070 0.000 0.874 261 V CB 2.036 33.810 31.823 -0.082 0.000 0.985 261 V HN 0.621 nan 8.190 nan 0.000 0.438 262 Q N 3.017 122.792 119.800 -0.041 0.000 2.347 262 Q HA 0.557 4.898 4.340 0.001 0.000 0.271 262 Q C -1.688 174.315 176.000 0.006 0.000 1.064 262 Q CA -0.630 55.163 55.803 -0.017 0.000 0.800 262 Q CB 2.397 31.116 28.738 -0.032 0.000 1.304 262 Q HN 1.003 nan 8.270 nan 0.000 0.438 263 H N 0.211 119.229 119.070 -0.086 0.000 3.085 263 H HA 0.157 4.712 4.556 -0.000 0.000 0.356 263 H C 0.196 175.504 175.328 -0.033 0.000 1.178 263 H CA -0.194 55.801 56.048 -0.088 0.000 1.214 263 H CB 1.165 30.856 29.762 -0.117 0.000 1.881 263 H HN 0.686 nan 8.280 nan 0.000 0.538 264 E N 2.087 122.017 120.200 -0.451 0.000 2.463 264 E HA -0.071 4.279 4.350 0.001 0.000 0.201 264 E C 1.231 177.822 176.600 -0.014 0.000 1.045 264 E CA 0.895 57.169 56.400 -0.209 0.000 0.872 264 E CB 0.131 29.686 29.700 -0.241 0.000 0.797 264 E HN 0.666 nan 8.360 nan 0.000 0.538 265 G N 1.089 110.024 108.800 0.225 0.000 2.712 265 G HA2 0.083 4.044 3.960 0.001 0.000 0.212 265 G HA3 0.083 4.044 3.960 0.001 0.000 0.212 265 G C 0.544 175.560 174.900 0.193 0.000 1.142 265 G CA -0.238 45.047 45.100 0.310 0.000 0.789 265 G HN 0.066 nan 8.290 nan 0.000 0.535 266 L N 0.622 121.940 121.223 0.159 0.000 2.289 266 L HA 0.312 4.653 4.340 0.001 0.000 0.285 266 L C -1.292 175.614 176.870 0.060 0.000 1.049 266 L CA -1.890 53.009 54.840 0.097 0.000 0.804 266 L CB 1.990 44.100 42.059 0.085 0.000 1.195 266 L HN -0.119 nan 8.230 nan 0.000 0.428 267 P HA -0.145 nan 4.420 nan 0.000 0.216 267 P C -0.568 176.747 177.300 0.025 0.000 1.153 267 P CA 1.354 64.475 63.100 0.034 0.000 0.858 267 P CB 0.159 31.879 31.700 0.033 0.000 0.789 268 K N -3.596 116.820 120.400 0.027 0.000 2.548 268 K HA 0.564 4.885 4.320 0.001 0.000 0.282 268 K C -3.233 173.381 176.600 0.023 0.000 1.006 268 K CA -2.299 53.999 56.287 0.019 0.000 0.892 268 K CB 0.601 33.110 32.500 0.016 0.000 1.499 268 K HN -0.384 nan 8.250 nan 0.000 0.433 269 P HA 0.064 nan 4.420 nan 0.000 0.268 269 P C -0.945 176.375 177.300 0.034 0.000 1.208 269 P CA -0.164 62.950 63.100 0.023 0.000 0.777 269 P CB 0.372 32.084 31.700 0.020 0.000 0.875 270 L N 1.428 122.669 121.223 0.029 0.000 2.331 270 L HA 0.477 4.818 4.340 0.001 0.000 0.275 270 L C 0.232 177.111 176.870 0.015 0.000 1.022 270 L CA -0.279 54.574 54.840 0.021 0.000 0.812 270 L CB 1.592 43.656 42.059 0.008 0.000 1.257 270 L HN 0.268 nan 8.230 nan 0.000 0.435 271 T N 3.678 118.234 114.554 0.004 0.000 2.864 271 T HA 0.553 4.904 4.350 0.001 0.000 0.299 271 T C -0.396 174.259 174.700 -0.076 0.000 1.011 271 T CA -0.414 61.651 62.100 -0.058 0.000 0.975 271 T CB 0.831 69.718 68.868 0.032 0.000 0.962 271 T HN 0.239 nan 8.240 nan 0.000 0.448 272 L N 3.948 125.086 121.223 -0.143 0.000 2.317 272 L HA 0.677 5.017 4.340 0.001 0.000 0.281 272 L C 0.377 177.245 176.870 -0.002 0.000 1.024 272 L CA -0.916 53.894 54.840 -0.050 0.000 0.810 272 L CB 1.406 43.444 42.059 -0.036 0.000 1.240 272 L HN 0.388 nan 8.230 nan 0.000 0.427 273 R N 1.624 122.177 120.500 0.088 0.000 2.807 273 R HA 0.260 4.601 4.340 0.001 0.000 0.276 273 R C -1.159 175.293 176.300 0.254 0.000 0.979 273 R CA -0.731 55.478 56.100 0.182 0.000 0.928 273 R CB 2.260 32.637 30.300 0.128 0.000 1.191 273 R HN 0.657 nan 8.270 nan 0.000 0.471 274 W N 5.277 126.669 121.300 0.154 0.000 2.430 274 W HA 0.084 4.749 4.660 0.008 0.000 0.380 274 W C -0.781 175.782 176.519 0.074 0.000 1.045 274 W CA 0.578 58.000 57.345 0.127 0.000 1.547 274 W CB 0.124 29.670 29.460 0.144 0.000 1.554 274 W HN 0.804 nan 8.180 nan 0.000 0.378 275 E N 0.000 119.980 120.200 -0.366 0.000 2.725 275 E HA 0.000 4.351 4.350 0.001 0.000 0.291 275 E CA 0.000 56.182 56.400 -0.364 0.000 0.976 275 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440