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 1m72_1_B DATA FIRST_RESID 41 DATA SEQUENCE VARMPVDRNA PYYNMNHKHR GMAIIFNHEH FDIHSLKSRT GTNVDSDNLS DATA SEQUENCE KVLKTLGFKV TVFPNLKSEE INKFIQQTAE MDHSDADCLL VAVLTHGELG DATA SEQUENCE MLYAKDTHYK PDNLWYYFTA DKCPTLAGKP KLFFIQACQG DRLDGGITLS DATA SEQUENCE RXXXXXXXXT SYRIPVHADF LIAFSTVPGY FSWRNTTRGS WFMQALCEEL DATA SEQUENCE RYAGTERDIL TLLTFVCQKV ALDFESNAPD SAMMHQQKQV PCITSMLTRL DATA SEQUENCE LVFGKK 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 41 V HA 0.000 nan 4.120 nan 0.000 0.244 41 V C 0.000 176.092 176.094 -0.004 0.000 1.182 41 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 41 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 42 A N 0.110 122.919 122.820 -0.017 0.000 2.515 42 A HA 0.824 5.144 4.320 0.000 0.000 0.296 42 A C -0.293 177.280 177.584 -0.018 0.000 1.094 42 A CA -0.273 51.760 52.037 -0.007 0.000 0.718 42 A CB 1.382 20.382 19.000 -0.001 0.000 1.307 42 A HN 0.735 nan 8.150 nan 0.000 0.408 43 R N 1.197 121.702 120.500 0.008 0.000 2.491 43 R HA 0.329 4.669 4.340 0.000 0.000 0.283 43 R C -0.047 176.255 176.300 0.004 0.000 1.072 43 R CA -0.217 55.892 56.100 0.014 0.000 1.048 43 R CB 0.338 30.667 30.300 0.047 0.000 0.983 43 R HN 0.816 nan 8.270 nan 0.000 0.450 44 M N 7.986 127.579 119.600 -0.012 0.000 2.220 44 M HA 0.186 4.666 4.480 0.000 0.000 0.343 44 M C -1.578 174.774 176.300 0.087 0.000 1.470 44 M CA -1.437 53.857 55.300 -0.010 0.000 1.161 44 M CB 1.207 33.795 32.600 -0.020 0.000 1.737 44 M HN 0.557 nan 8.290 nan 0.000 0.464 45 P HA 0.104 nan 4.420 nan 0.000 0.245 45 P C -0.204 177.211 177.300 0.191 0.000 1.203 45 P CA 0.379 63.605 63.100 0.210 0.000 0.792 45 P CB 0.554 32.422 31.700 0.280 0.000 0.997 46 V N 0.964 121.002 119.914 0.206 0.000 3.167 46 V HA 0.190 4.310 4.120 0.000 0.000 0.293 46 V C -1.581 174.644 176.094 0.218 0.000 1.379 46 V CA -0.948 61.460 62.300 0.180 0.000 1.019 46 V CB 2.378 34.316 31.823 0.192 0.000 1.115 46 V HN 0.073 nan 8.190 nan 0.000 0.442 47 D N 4.860 125.339 120.400 0.130 0.000 2.400 47 D HA 0.041 4.681 4.640 0.000 0.000 0.238 47 D C 1.029 177.286 176.300 -0.071 0.000 1.157 47 D CA -0.189 53.872 54.000 0.103 0.000 0.889 47 D CB 0.998 41.821 40.800 0.039 0.000 1.199 47 D HN 0.691 nan 8.370 nan 0.000 0.436 48 R N 1.177 121.486 120.500 -0.318 0.000 2.133 48 R HA -0.205 4.135 4.340 0.000 0.000 0.245 48 R C 0.700 176.676 176.300 -0.540 0.000 1.137 48 R CA 1.644 57.137 56.100 -1.012 0.000 0.947 48 R CB -0.124 29.661 30.300 -0.858 0.000 0.865 48 R HN 0.516 nan 8.270 nan 0.000 0.437 49 N N 0.149 118.679 118.700 -0.283 0.000 2.295 49 N HA 0.100 4.840 4.740 0.000 0.000 0.221 49 N C -0.640 174.790 175.510 -0.133 0.000 1.129 49 N CA 0.371 53.308 53.050 -0.189 0.000 0.836 49 N CB 1.024 39.430 38.487 -0.134 0.000 1.040 49 N HN 0.211 nan 8.380 nan 0.000 0.494 50 A N 2.200 124.950 122.820 -0.117 0.000 2.511 50 A HA 0.197 4.517 4.320 0.000 0.000 0.242 50 A C -0.814 176.696 177.584 -0.123 0.000 1.069 50 A CA -0.736 51.262 52.037 -0.066 0.000 0.763 50 A CB 0.465 19.457 19.000 -0.014 0.000 1.001 50 A HN 0.037 nan 8.150 nan 0.000 0.498 51 P HA -0.011 nan 4.420 nan 0.000 0.227 51 P C -0.408 176.582 177.300 -0.518 0.000 1.161 51 P CA 1.190 64.125 63.100 -0.275 0.000 0.788 51 P CB 0.090 31.669 31.700 -0.203 0.000 0.822 52 Y N -1.711 118.508 120.300 -0.136 0.000 2.509 52 Y HA 0.387 4.937 4.550 0.000 0.000 0.341 52 Y C 0.770 176.592 175.900 -0.130 0.000 1.038 52 Y CA -1.189 56.833 58.100 -0.131 0.000 1.089 52 Y CB 0.630 39.066 38.460 -0.040 0.000 1.241 52 Y HN -0.240 nan 8.280 nan 0.000 0.468 53 Y N 1.004 121.384 120.300 0.133 0.000 2.379 53 Y HA 0.038 4.588 4.550 0.000 0.000 0.337 53 Y C 0.718 176.698 175.900 0.134 0.000 1.238 53 Y CA -0.333 57.830 58.100 0.104 0.000 1.405 53 Y CB 0.400 38.897 38.460 0.062 0.000 1.310 53 Y HN 0.513 nan 8.280 nan 0.000 0.569 54 N N 2.839 121.736 118.700 0.328 0.000 2.415 54 N HA 0.053 4.793 4.740 0.000 0.000 0.250 54 N C -0.675 175.002 175.510 0.279 0.000 1.127 54 N CA -0.055 53.132 53.050 0.229 0.000 0.945 54 N CB 0.231 38.815 38.487 0.162 0.000 1.196 54 N HN 0.464 nan 8.380 nan 0.000 0.499 55 M N 2.221 121.946 119.600 0.208 0.000 2.866 55 M HA 0.145 4.625 4.480 0.000 0.000 0.319 55 M C 0.330 176.717 176.300 0.146 0.000 1.244 55 M CA -0.055 55.367 55.300 0.203 0.000 0.974 55 M CB -1.231 31.472 32.600 0.171 0.000 1.291 55 M HN 0.432 nan 8.290 nan 0.000 0.513 56 N N 0.419 119.182 118.700 0.106 0.000 2.467 56 N HA 0.105 4.845 4.740 0.000 0.000 0.278 56 N C -0.254 175.233 175.510 -0.038 0.000 1.306 56 N CA 0.002 53.061 53.050 0.015 0.000 0.905 56 N CB 0.332 38.802 38.487 -0.028 0.000 1.236 56 N HN 0.295 nan 8.380 nan 0.000 0.509 57 H N -0.105 118.960 119.070 -0.009 0.000 2.534 57 H HA 0.059 4.615 4.556 0.000 0.000 0.364 57 H C 1.023 176.298 175.328 -0.089 0.000 1.328 57 H CA -0.127 55.904 56.048 -0.027 0.000 1.415 57 H CB 1.505 31.268 29.762 0.003 0.000 1.573 57 H HN 0.142 nan 8.280 nan 0.000 0.601 58 K N 0.226 120.612 120.400 -0.024 0.000 2.032 58 K HA -0.121 4.199 4.320 0.000 0.000 0.209 58 K C -0.012 176.346 176.600 -0.404 0.000 1.048 58 K CA 1.421 57.547 56.287 -0.269 0.000 0.927 58 K CB 0.156 32.413 32.500 -0.404 0.000 0.712 58 K HN 0.498 nan 8.250 nan 0.000 0.441 59 H N -1.054 118.038 119.070 0.036 0.000 2.621 59 H HA 0.118 4.674 4.556 0.000 0.000 0.360 59 H C 0.528 175.815 175.328 -0.067 0.000 1.163 59 H CA -0.579 55.454 56.048 -0.025 0.000 1.194 59 H CB 1.975 31.721 29.762 -0.027 0.000 1.649 59 H HN 0.030 nan 8.280 nan 0.000 0.532 60 R N 1.536 122.012 120.500 -0.039 0.000 2.073 60 R HA 0.040 4.380 4.340 0.000 0.000 0.234 60 R C 0.389 176.541 176.300 -0.246 0.000 1.134 60 R CA 1.457 57.394 56.100 -0.272 0.000 0.952 60 R CB -0.077 29.843 30.300 -0.633 0.000 0.850 60 R HN 0.970 nan 8.270 nan 0.000 0.433 61 G N -2.015 106.706 108.800 -0.131 0.000 2.353 61 G HA2 -0.015 3.945 3.960 0.000 0.000 0.424 61 G HA3 -0.015 3.945 3.960 0.000 0.000 0.424 61 G C -1.077 173.911 174.900 0.146 0.000 1.320 61 G CA -0.484 44.631 45.100 0.024 0.000 0.995 61 G HN 0.127 nan 8.290 nan 0.000 0.580 62 M N 0.574 120.292 119.600 0.195 0.000 2.235 62 M HA 0.564 5.044 4.480 0.000 0.000 0.351 62 M C 0.517 176.936 176.300 0.198 0.000 1.178 62 M CA 0.042 55.451 55.300 0.181 0.000 1.143 62 M CB 1.547 34.241 32.600 0.157 0.000 1.530 62 M HN 1.221 nan 8.290 nan 0.000 0.461 63 A N 5.028 127.893 122.820 0.075 0.000 2.340 63 A HA 0.695 5.015 4.320 0.000 0.000 0.297 63 A C -0.742 176.755 177.584 -0.145 0.000 1.195 63 A CA -0.653 51.283 52.037 -0.167 0.000 0.769 63 A CB 0.403 19.159 19.000 -0.407 0.000 1.163 63 A HN 0.857 nan 8.150 nan 0.000 0.472 64 I N 3.359 123.858 120.570 -0.118 0.000 2.336 64 I HA 0.375 4.545 4.170 0.000 0.000 0.292 64 I C -0.578 175.420 176.117 -0.199 0.000 0.991 64 I CA -0.303 60.911 61.300 -0.143 0.000 1.227 64 I CB 1.456 39.430 38.000 -0.043 0.000 1.366 64 I HN 0.484 nan 8.210 nan 0.000 0.466 65 I N 6.360 126.754 120.570 -0.294 0.000 2.355 65 I HA 0.301 4.471 4.170 0.000 0.000 0.288 65 I C -0.895 175.067 176.117 -0.258 0.000 0.999 65 I CA -0.384 60.803 61.300 -0.189 0.000 1.163 65 I CB 1.072 38.975 38.000 -0.161 0.000 1.316 65 I HN 0.369 nan 8.210 nan 0.000 0.454 66 F N 5.300 125.334 119.950 0.139 0.000 2.313 66 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 66 F C 0.615 176.425 175.800 0.017 0.000 1.109 66 F CA -0.435 57.631 58.000 0.111 0.000 1.132 66 F CB 0.553 39.690 39.000 0.228 0.000 1.291 66 F HN 0.456 nan 8.300 nan 0.000 0.496 67 N N 3.504 122.194 118.700 -0.017 0.000 2.425 67 N HA 0.169 4.909 4.740 0.000 0.000 0.268 67 N C -1.231 174.123 175.510 -0.259 0.000 0.991 67 N CA -0.448 52.566 53.050 -0.059 0.000 0.931 67 N CB 0.556 39.000 38.487 -0.072 0.000 1.130 67 N HN 0.590 nan 8.380 nan 0.000 0.493 68 H N 2.606 121.714 119.070 0.062 0.000 2.638 68 H HA 0.091 4.647 4.556 -0.000 0.000 0.317 68 H C 0.050 175.264 175.328 -0.191 0.000 1.006 68 H CA -0.284 55.720 56.048 -0.073 0.000 1.222 68 H CB 1.979 31.772 29.762 0.050 0.000 1.419 68 H HN 0.756 nan 8.280 nan 0.000 0.489 69 E N 2.504 122.520 120.200 -0.307 0.000 2.290 69 E HA 0.031 4.381 4.350 0.000 0.000 0.197 69 E C -0.447 175.774 176.600 -0.632 0.000 0.948 69 E CA 0.197 56.309 56.400 -0.480 0.000 0.895 69 E CB 0.737 30.009 29.700 -0.713 0.000 0.865 69 E HN 0.657 nan 8.360 nan 0.000 0.486 70 H N -1.790 117.088 119.070 -0.321 0.000 2.821 70 H HA 0.424 4.980 4.556 0.000 0.000 0.373 70 H C -1.426 173.551 175.328 -0.584 0.000 1.165 70 H CA -0.906 55.014 56.048 -0.214 0.000 1.154 70 H CB 1.474 31.201 29.762 -0.058 0.000 1.765 70 H HN -0.107 nan 8.280 nan 0.000 0.549 71 F N 0.062 120.152 119.950 0.234 0.000 2.565 71 F HA 0.218 4.745 4.527 0.000 0.000 0.313 71 F C 0.205 176.077 175.800 0.118 0.000 1.091 71 F CA -1.002 57.095 58.000 0.162 0.000 0.915 71 F CB 1.623 40.684 39.000 0.103 0.000 1.208 71 F HN 0.548 nan 8.300 nan 0.000 0.453 72 D N 2.464 123.016 120.400 0.253 0.000 2.352 72 D HA 0.201 4.841 4.640 0.000 0.000 0.236 72 D C 0.000 176.404 176.300 0.172 0.000 1.148 72 D CA 0.670 54.776 54.000 0.178 0.000 0.844 72 D CB 0.012 40.894 40.800 0.136 0.000 0.933 72 D HN 0.264 nan 8.370 nan 0.000 0.507 73 I N 0.522 121.206 120.570 0.190 0.000 2.354 73 I HA 0.061 4.231 4.170 0.000 0.000 0.286 73 I C 1.450 177.609 176.117 0.070 0.000 1.007 73 I CA -0.628 60.733 61.300 0.103 0.000 1.167 73 I CB 1.582 39.585 38.000 0.006 0.000 1.320 73 I HN -0.142 nan 8.210 nan 0.000 0.458 74 H N 4.200 123.275 119.070 0.007 0.000 2.431 74 H HA -0.207 4.349 4.556 0.000 0.000 0.297 74 H C 2.014 177.315 175.328 -0.045 0.000 1.115 74 H CA 2.302 58.348 56.048 -0.004 0.000 1.277 74 H CB 0.409 30.170 29.762 -0.002 0.000 1.372 74 H HN 0.638 nan 8.280 nan 0.000 0.516 75 S N -0.510 115.074 115.700 -0.194 0.000 2.603 75 S HA 0.101 4.571 4.470 0.000 0.000 0.220 75 S C 0.543 174.933 174.600 -0.351 0.000 0.967 75 S CA -0.181 57.850 58.200 -0.281 0.000 0.920 75 S CB 0.046 63.135 63.200 -0.186 0.000 0.773 75 S HN 0.235 nan 8.310 nan 0.000 0.529 76 L N 2.173 123.179 121.223 -0.361 0.000 2.272 76 L HA 0.453 4.793 4.340 0.000 0.000 0.289 76 L C 0.091 176.850 176.870 -0.185 0.000 1.032 76 L CA -0.619 53.927 54.840 -0.490 0.000 0.810 76 L CB 1.339 42.945 42.059 -0.754 0.000 1.205 76 L HN 0.034 nan 8.230 nan 0.000 0.422 77 K N 1.480 121.795 120.400 -0.141 0.000 2.138 77 K HA 0.302 4.622 4.320 0.000 0.000 0.251 77 K C 0.123 176.900 176.600 0.296 0.000 1.015 77 K CA -0.529 55.796 56.287 0.064 0.000 0.917 77 K CB 1.012 33.525 32.500 0.021 0.000 1.021 77 K HN 0.464 nan 8.250 nan 0.000 0.485 78 S N 0.991 116.863 115.700 0.287 0.000 2.572 78 S HA 0.069 4.539 4.470 0.000 0.000 0.279 78 S C 0.304 175.046 174.600 0.237 0.000 1.341 78 S CA -0.290 58.118 58.200 0.346 0.000 1.043 78 S CB 0.388 63.815 63.200 0.378 0.000 0.887 78 S HN 0.370 nan 8.310 nan 0.000 0.516 79 R N 2.059 122.661 120.500 0.171 0.000 4.231 79 R HA 0.128 4.468 4.340 0.000 0.000 0.250 79 R C -0.250 176.067 176.300 0.028 0.000 1.600 79 R CA -0.174 55.964 56.100 0.063 0.000 1.523 79 R CB -0.380 29.927 30.300 0.012 0.000 1.422 79 R HN 0.513 nan 8.270 nan 0.000 0.759 80 T N 0.291 114.881 114.554 0.060 0.000 2.905 80 T HA 0.112 4.462 4.350 0.000 0.000 0.299 80 T C 1.470 176.203 174.700 0.054 0.000 1.024 80 T CA 1.258 63.393 62.100 0.058 0.000 1.151 80 T CB 1.004 69.922 68.868 0.083 0.000 0.987 80 T HN 0.801 nan 8.240 nan 0.000 0.535 81 G N 2.454 111.282 108.800 0.046 0.000 2.259 81 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 81 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 81 G C 1.168 176.093 174.900 0.042 0.000 1.001 81 G CA 0.540 45.673 45.100 0.055 0.000 0.627 81 G HN 0.794 nan 8.290 nan 0.000 0.501 82 T N 0.361 114.929 114.554 0.023 0.000 2.881 82 T HA -0.044 4.306 4.350 0.000 0.000 0.270 82 T C 2.020 176.721 174.700 0.001 0.000 1.068 82 T CA 2.169 64.280 62.100 0.019 0.000 1.131 82 T CB -0.474 68.401 68.868 0.012 0.000 0.871 82 T HN 0.619 nan 8.240 nan 0.000 0.479 83 N N -0.196 118.498 118.700 -0.010 0.000 2.331 83 N HA -0.038 4.702 4.740 0.000 0.000 0.180 83 N C 1.768 177.273 175.510 -0.009 0.000 1.019 83 N CA 0.765 53.804 53.050 -0.018 0.000 0.881 83 N CB 0.048 38.525 38.487 -0.017 0.000 0.972 83 N HN 0.217 nan 8.380 nan 0.000 0.435 84 V N 1.574 121.494 119.914 0.010 0.000 2.358 84 V HA -0.197 3.923 4.120 0.000 0.000 0.246 84 V C 1.544 177.642 176.094 0.006 0.000 1.047 84 V CA 1.657 63.966 62.300 0.015 0.000 1.035 84 V CB -0.393 31.453 31.823 0.038 0.000 0.658 84 V HN 0.227 nan 8.190 nan 0.000 0.452 85 D N -0.292 120.116 120.400 0.013 0.000 2.097 85 D HA -0.151 4.489 4.640 0.000 0.000 0.195 85 D C 2.432 178.713 176.300 -0.032 0.000 0.989 85 D CA 1.776 55.776 54.000 0.000 0.000 0.827 85 D CB -0.394 40.420 40.800 0.023 0.000 0.966 85 D HN 0.349 nan 8.370 nan 0.000 0.456 86 S N 0.065 115.746 115.700 -0.031 0.000 2.359 86 S HA -0.169 4.301 4.470 0.000 0.000 0.224 86 S C 1.447 176.003 174.600 -0.074 0.000 1.035 86 S CA 1.441 59.607 58.200 -0.058 0.000 1.018 86 S CB -0.180 62.984 63.200 -0.059 0.000 0.876 86 S HN 0.107 nan 8.310 nan 0.000 0.448 87 D N 1.026 121.391 120.400 -0.057 0.000 2.097 87 D HA -0.080 4.560 4.640 0.000 0.000 0.195 87 D C 1.953 178.217 176.300 -0.060 0.000 0.989 87 D CA 0.915 54.881 54.000 -0.058 0.000 0.827 87 D CB -0.803 39.974 40.800 -0.038 0.000 0.966 87 D HN 0.358 nan 8.370 nan 0.000 0.456 88 N N 0.502 119.172 118.700 -0.050 0.000 2.069 88 N HA -0.140 4.600 4.740 0.000 0.000 0.191 88 N C 1.769 177.227 175.510 -0.086 0.000 1.031 88 N CA 0.628 53.646 53.050 -0.053 0.000 0.852 88 N CB -0.387 38.079 38.487 -0.034 0.000 1.018 88 N HN 0.114 nan 8.380 nan 0.000 0.423 89 L N 0.305 121.461 121.223 -0.111 0.000 2.056 89 L HA 0.016 4.356 4.340 0.000 0.000 0.207 89 L C 2.434 179.202 176.870 -0.169 0.000 1.078 89 L CA 1.681 56.421 54.840 -0.167 0.000 0.749 89 L CB -1.318 40.625 42.059 -0.193 0.000 0.901 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 S N -0.555 115.060 115.700 -0.142 0.000 2.359 90 S HA -0.311 4.159 4.470 0.000 0.000 0.224 90 S C 2.233 176.769 174.600 -0.107 0.000 1.035 90 S CA 1.945 60.063 58.200 -0.136 0.000 1.018 90 S CB -0.377 62.748 63.200 -0.125 0.000 0.876 90 S HN 0.565 nan 8.310 nan 0.000 0.448 91 K N 0.085 120.432 120.400 -0.088 0.000 2.026 91 K HA -0.031 4.289 4.320 0.000 0.000 0.208 91 K C 2.068 178.630 176.600 -0.065 0.000 1.048 91 K CA 1.582 57.829 56.287 -0.067 0.000 0.929 91 K CB -0.570 31.899 32.500 -0.052 0.000 0.713 91 K HN 0.290 nan 8.250 nan 0.000 0.439 92 V N 1.361 121.228 119.914 -0.079 0.000 2.453 92 V HA -0.148 3.972 4.120 0.000 0.000 0.247 92 V C 1.994 178.040 176.094 -0.080 0.000 1.048 92 V CA 1.408 63.664 62.300 -0.074 0.000 1.049 92 V CB -0.192 31.583 31.823 -0.080 0.000 0.672 92 V HN 0.354 nan 8.190 nan 0.000 0.457 93 L N -0.560 120.595 121.223 -0.113 0.000 2.201 93 L HA -0.161 4.179 4.340 0.000 0.000 0.212 93 L C 2.551 179.459 176.870 0.062 0.000 1.105 93 L CA 1.565 56.367 54.840 -0.064 0.000 0.775 93 L CB -0.604 41.291 42.059 -0.272 0.000 0.913 93 L HN 0.286 nan 8.230 nan 0.000 0.440 94 K N -0.145 120.249 120.400 -0.009 0.000 2.062 94 K HA -0.129 4.191 4.320 0.000 0.000 0.205 94 K C 2.191 178.778 176.600 -0.022 0.000 1.051 94 K CA 1.825 58.108 56.287 -0.007 0.000 0.941 94 K CB -0.274 32.206 32.500 -0.033 0.000 0.719 94 K HN 0.400 nan 8.250 nan 0.000 0.440 95 T N -0.354 114.180 114.554 -0.032 0.000 2.929 95 T HA -0.079 4.271 4.350 0.000 0.000 0.271 95 T C 1.632 176.298 174.700 -0.055 0.000 1.085 95 T CA 0.890 62.967 62.100 -0.038 0.000 1.125 95 T CB -0.172 68.676 68.868 -0.033 0.000 0.874 95 T HN 0.093 nan 8.240 nan 0.000 0.494 96 L N 0.197 121.378 121.223 -0.070 0.000 2.592 96 L HA 0.396 4.736 4.340 0.000 0.000 0.227 96 L C 2.107 178.836 176.870 -0.236 0.000 1.127 96 L CA 0.463 55.211 54.840 -0.154 0.000 0.884 96 L CB -0.205 41.716 42.059 -0.230 0.000 1.065 96 L HN 0.625 nan 8.230 nan 0.000 0.457 97 G N -0.628 108.081 108.800 -0.153 0.000 2.179 97 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 97 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 97 G C 0.183 174.955 174.900 -0.212 0.000 0.990 97 G CA -0.607 44.383 45.100 -0.184 0.000 0.646 97 G HN 0.127 nan 8.290 nan 0.000 0.517 98 F N 1.402 121.268 119.950 -0.139 0.000 2.506 98 F HA 0.405 4.932 4.527 0.000 0.000 0.351 98 F C 1.189 176.928 175.800 -0.103 0.000 1.136 98 F CA 0.403 58.330 58.000 -0.122 0.000 1.298 98 F CB 0.805 39.708 39.000 -0.162 0.000 1.145 98 F HN -0.082 nan 8.300 nan 0.000 0.593 99 K N 3.501 123.961 120.400 0.099 0.000 2.263 99 K HA 0.365 4.685 4.320 0.000 0.000 0.282 99 K C -1.284 175.320 176.600 0.006 0.000 1.089 99 K CA -0.306 55.986 56.287 0.009 0.000 0.907 99 K CB 0.516 32.991 32.500 -0.042 0.000 1.148 99 K HN 0.427 nan 8.250 nan 0.000 0.470 100 V N 3.823 123.713 119.914 -0.039 0.000 2.498 100 V HA 0.197 4.317 4.120 0.000 0.000 0.279 100 V C 0.036 176.018 176.094 -0.186 0.000 1.048 100 V CA -0.281 61.954 62.300 -0.108 0.000 0.967 100 V CB 1.502 33.251 31.823 -0.124 0.000 0.988 100 V HN 0.741 nan 8.190 nan 0.000 0.473 101 T N 4.394 118.792 114.554 -0.259 0.000 2.840 101 T HA 0.465 4.815 4.350 0.000 0.000 0.287 101 T C -0.442 173.905 174.700 -0.588 0.000 0.991 101 T CA -0.360 61.469 62.100 -0.453 0.000 0.964 101 T CB 1.524 70.080 68.868 -0.520 0.000 0.954 101 T HN 0.325 nan 8.240 nan 0.000 0.438 102 V N 4.412 123.971 119.914 -0.592 0.000 2.383 102 V HA 0.458 4.578 4.120 0.000 0.000 0.275 102 V C -0.701 174.988 176.094 -0.676 0.000 1.036 102 V CA -0.666 61.334 62.300 -0.500 0.000 0.889 102 V CB 0.489 32.127 31.823 -0.308 0.000 0.985 102 V HN 0.820 nan 8.190 nan 0.000 0.459 103 F N 7.117 126.828 119.950 -0.398 0.000 2.308 103 F HA 0.415 4.942 4.527 -0.000 0.000 0.370 103 F C -1.965 173.708 175.800 -0.212 0.000 1.100 103 F CA -2.357 55.443 58.000 -0.333 0.000 1.108 103 F CB 1.732 40.480 39.000 -0.419 0.000 1.293 103 F HN 0.326 nan 8.300 nan 0.000 0.478 104 P HA 0.053 nan 4.420 nan 0.000 0.287 104 P C -0.554 176.719 177.300 -0.046 0.000 1.294 104 P CA -0.146 62.910 63.100 -0.073 0.000 0.776 104 P CB 0.837 32.497 31.700 -0.066 0.000 0.889 105 N N 1.518 120.111 118.700 -0.178 0.000 2.705 105 N HA -0.157 4.583 4.740 0.000 0.000 0.255 105 N C -0.105 175.476 175.510 0.119 0.000 1.008 105 N CA 0.810 53.819 53.050 -0.069 0.000 0.742 105 N CB -1.356 37.123 38.487 -0.013 0.000 0.906 105 N HN 0.539 nan 8.380 nan 0.000 0.541 106 L N 0.142 121.488 121.223 0.205 0.000 2.439 106 L HA 0.235 4.575 4.340 0.000 0.000 0.261 106 L C 1.293 178.346 176.870 0.305 0.000 1.153 106 L CA -0.270 54.736 54.840 0.277 0.000 0.808 106 L CB 0.608 42.858 42.059 0.318 0.000 1.126 106 L HN -0.011 nan 8.230 nan 0.000 0.460 107 K N 0.083 120.598 120.400 0.192 0.000 2.126 107 K HA 0.079 4.399 4.320 0.000 0.000 0.257 107 K C 1.006 177.656 176.600 0.084 0.000 1.007 107 K CA -0.234 56.136 56.287 0.140 0.000 0.928 107 K CB 1.175 33.729 32.500 0.090 0.000 1.013 107 K HN 0.543 nan 8.250 nan 0.000 0.473 108 S N 1.297 117.027 115.700 0.049 0.000 2.387 108 S HA -0.169 4.301 4.470 0.000 0.000 0.230 108 S C 1.303 175.819 174.600 -0.140 0.000 1.035 108 S CA 1.525 59.687 58.200 -0.064 0.000 1.014 108 S CB -0.080 63.113 63.200 -0.012 0.000 0.836 108 S HN 0.486 nan 8.310 nan 0.000 0.466 109 E N 0.857 121.009 120.200 -0.079 0.000 2.208 109 E HA -0.052 4.298 4.350 0.000 0.000 0.193 109 E C 2.026 178.554 176.600 -0.120 0.000 0.988 109 E CA 0.743 57.081 56.400 -0.102 0.000 0.828 109 E CB -0.239 29.417 29.700 -0.073 0.000 0.763 109 E HN 0.739 nan 8.360 nan 0.000 0.478 110 E N 0.575 120.738 120.200 -0.062 0.000 2.072 110 E HA -0.061 4.289 4.350 0.000 0.000 0.190 110 E C 2.295 178.907 176.600 0.020 0.000 0.982 110 E CA 0.522 56.905 56.400 -0.028 0.000 0.803 110 E CB -0.077 29.699 29.700 0.126 0.000 0.755 110 E HN 0.220 nan 8.360 nan 0.000 0.453 111 I N 2.037 122.583 120.570 -0.040 0.000 2.179 111 I HA -0.277 3.893 4.170 0.000 0.000 0.242 111 I C 2.553 178.531 176.117 -0.232 0.000 1.088 111 I CA 0.830 62.002 61.300 -0.213 0.000 1.357 111 I CB -0.399 37.259 38.000 -0.569 0.000 1.051 111 I HN 0.132 nan 8.210 nan 0.000 0.409 112 N N 1.708 120.245 118.700 -0.271 0.000 2.149 112 N HA -0.256 4.484 4.740 0.000 0.000 0.188 112 N C 1.851 177.224 175.510 -0.228 0.000 1.019 112 N CA 1.651 54.562 53.050 -0.231 0.000 0.857 112 N CB -0.121 38.247 38.487 -0.198 0.000 0.997 112 N HN 0.401 nan 8.380 nan 0.000 0.426 113 K N -0.288 119.972 120.400 -0.234 0.000 2.001 113 K HA -0.130 4.190 4.320 0.000 0.000 0.208 113 K C 1.887 178.324 176.600 -0.273 0.000 1.048 113 K CA 1.070 57.173 56.287 -0.306 0.000 0.932 113 K CB -0.528 31.727 32.500 -0.408 0.000 0.715 113 K HN 0.032 nan 8.250 nan 0.000 0.437 114 F N 1.879 121.749 119.950 -0.133 0.000 2.216 114 F HA -0.137 4.390 4.527 0.000 0.000 0.300 114 F C 2.330 178.146 175.800 0.025 0.000 1.085 114 F CA 0.698 58.640 58.000 -0.096 0.000 1.326 114 F CB -0.206 38.606 39.000 -0.315 0.000 1.027 114 F HN 0.025 nan 8.300 nan 0.000 0.497 115 I N -0.148 120.534 120.570 0.187 0.000 2.202 115 I HA -0.267 3.903 4.170 0.000 0.000 0.242 115 I C 2.293 178.385 176.117 -0.043 0.000 1.091 115 I CA 1.464 62.896 61.300 0.220 0.000 1.368 115 I CB -1.199 36.886 38.000 0.143 0.000 1.058 115 I HN 0.271 nan 8.210 nan 0.000 0.410 116 Q N 0.250 119.840 119.800 -0.351 0.000 2.084 116 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 116 Q C 2.147 178.037 176.000 -0.184 0.000 0.978 116 Q CA 1.396 56.889 55.803 -0.516 0.000 0.844 116 Q CB -0.185 28.202 28.738 -0.585 0.000 0.898 116 Q HN 0.632 nan 8.270 nan 0.000 0.426 117 Q N -0.309 119.452 119.800 -0.066 0.000 2.167 117 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 117 Q C 2.011 178.095 176.000 0.140 0.000 0.970 117 Q CA 1.463 57.282 55.803 0.028 0.000 0.855 117 Q CB -0.085 28.685 28.738 0.054 0.000 0.911 117 Q HN 0.302 nan 8.270 nan 0.000 0.438 118 T N 1.014 115.716 114.554 0.245 0.000 2.777 118 T HA -0.094 4.256 4.350 0.000 0.000 0.266 118 T C 1.881 176.907 174.700 0.543 0.000 1.040 118 T CA 1.198 63.550 62.100 0.419 0.000 1.141 118 T CB -0.196 69.006 68.868 0.557 0.000 0.868 118 T HN 0.389 nan 8.240 nan 0.000 0.444 119 A N 0.888 123.894 122.820 0.310 0.000 2.172 119 A HA -0.009 4.311 4.320 0.000 0.000 0.216 119 A C 1.971 179.650 177.584 0.158 0.000 1.154 119 A CA 1.122 53.233 52.037 0.122 0.000 0.701 119 A CB -0.330 18.371 19.000 -0.499 0.000 0.789 119 A HN 0.522 nan 8.150 nan 0.000 0.465 120 E N -1.012 119.263 120.200 0.125 0.000 2.452 120 E HA 0.173 4.523 4.350 0.000 0.000 0.197 120 E C 0.449 177.100 176.600 0.086 0.000 1.022 120 E CA -0.312 56.136 56.400 0.079 0.000 0.890 120 E CB 0.072 29.785 29.700 0.022 0.000 0.918 120 E HN 0.646 nan 8.360 nan 0.000 0.496 121 M N 0.662 120.326 119.600 0.107 0.000 2.114 121 M HA 0.067 4.547 4.480 0.000 0.000 0.293 121 M C 0.183 176.415 176.300 -0.114 0.000 1.201 121 M CA -0.110 55.165 55.300 -0.042 0.000 1.107 121 M CB 0.358 32.874 32.600 -0.139 0.000 1.405 121 M HN -0.208 nan 8.290 nan 0.000 0.486 122 D N -0.122 120.175 120.400 -0.172 0.000 2.396 122 D HA 0.113 4.753 4.640 0.000 0.000 0.225 122 D C 0.121 176.295 176.300 -0.210 0.000 1.121 122 D CA 0.006 53.945 54.000 -0.102 0.000 0.853 122 D CB 0.388 41.167 40.800 -0.034 0.000 1.043 122 D HN 0.463 nan 8.370 nan 0.000 0.500 123 H N 2.390 121.497 119.070 0.062 0.000 2.524 123 H HA 0.098 4.654 4.556 0.000 0.000 0.280 123 H C 1.456 176.796 175.328 0.019 0.000 1.018 123 H CA -0.041 56.031 56.048 0.040 0.000 1.165 123 H CB 0.514 30.299 29.762 0.039 0.000 1.411 123 H HN 0.329 nan 8.280 nan 0.000 0.569 124 S N 0.689 116.452 115.700 0.106 0.000 2.380 124 S HA -0.148 4.322 4.470 0.000 0.000 0.229 124 S C 1.225 175.909 174.600 0.140 0.000 1.043 124 S CA 1.485 59.751 58.200 0.110 0.000 1.038 124 S CB 0.001 63.258 63.200 0.094 0.000 0.872 124 S HN 0.498 nan 8.310 nan 0.000 0.456 125 D N 0.894 121.378 120.400 0.139 0.000 2.358 125 D HA 0.401 5.041 4.640 0.000 0.000 0.224 125 D C 0.082 176.477 176.300 0.158 0.000 1.123 125 D CA 0.097 54.211 54.000 0.190 0.000 0.833 125 D CB 0.269 41.173 40.800 0.174 0.000 0.946 125 D HN 0.314 nan 8.370 nan 0.000 0.505 126 A N 0.443 123.275 122.820 0.020 0.000 2.325 126 A HA 0.315 4.635 4.320 0.000 0.000 0.333 126 A C 0.754 178.116 177.584 -0.370 0.000 1.155 126 A CA -0.606 51.408 52.037 -0.037 0.000 0.814 126 A CB 1.361 20.408 19.000 0.078 0.000 1.206 126 A HN -0.202 nan 8.150 nan 0.000 0.482 127 D N -0.050 120.215 120.400 -0.223 0.000 2.183 127 D HA 0.023 4.663 4.640 0.000 0.000 0.203 127 D C 0.912 177.111 176.300 -0.170 0.000 0.969 127 D CA 2.026 55.904 54.000 -0.205 0.000 0.842 127 D CB -0.219 40.596 40.800 0.026 0.000 0.957 127 D HN 0.801 nan 8.370 nan 0.000 0.484 128 C N -1.647 117.589 119.300 -0.107 0.000 3.260 128 C HA 0.753 5.213 4.460 0.000 0.000 0.366 128 C C -1.788 173.181 174.990 -0.035 0.000 1.537 128 C CA -1.324 57.644 59.018 -0.084 0.000 1.160 128 C CB 0.719 28.470 27.740 0.019 0.000 1.760 128 C HN 0.131 nan 8.230 nan 0.000 0.432 129 L N 0.718 121.882 121.223 -0.098 0.000 2.431 129 L HA 0.895 5.235 4.340 0.000 0.000 0.266 129 L C -1.514 175.229 176.870 -0.212 0.000 0.978 129 L CA -0.567 54.173 54.840 -0.166 0.000 0.822 129 L CB 1.726 43.513 42.059 -0.455 0.000 1.310 129 L HN 1.020 nan 8.230 nan 0.000 0.409 130 L N 5.273 126.379 121.223 -0.196 0.000 2.381 130 L HA 0.826 5.166 4.340 0.000 0.000 0.274 130 L C -1.590 175.096 176.870 -0.308 0.000 0.988 130 L CA -0.539 54.122 54.840 -0.299 0.000 0.824 130 L CB 1.982 43.766 42.059 -0.458 0.000 1.263 130 L HN 0.506 nan 8.230 nan 0.000 0.410 131 V N 4.063 123.763 119.914 -0.357 0.000 2.540 131 V HA 0.856 4.976 4.120 0.000 0.000 0.302 131 V C -0.143 176.045 176.094 0.156 0.000 1.035 131 V CA -0.400 61.865 62.300 -0.059 0.000 0.873 131 V CB 1.612 33.471 31.823 0.060 0.000 0.992 131 V HN 0.856 nan 8.190 nan 0.000 0.428 132 A N 4.125 127.084 122.820 0.232 0.000 2.386 132 A HA 0.945 5.265 4.320 0.000 0.000 0.311 132 A C -1.194 176.623 177.584 0.387 0.000 1.068 132 A CA -0.609 51.602 52.037 0.289 0.000 0.743 132 A CB 2.000 21.077 19.000 0.127 0.000 1.258 132 A HN 0.705 nan 8.150 nan 0.000 0.429 133 V N 2.602 122.742 119.914 0.376 0.000 2.577 133 V HA 0.449 4.569 4.120 0.000 0.000 0.303 133 V C -0.834 175.455 176.094 0.325 0.000 1.042 133 V CA -0.234 62.314 62.300 0.413 0.000 0.872 133 V CB 1.476 33.539 31.823 0.399 0.000 0.998 133 V HN 0.739 nan 8.190 nan 0.000 0.423 134 L N 4.529 125.951 121.223 0.332 0.000 2.345 134 L HA 0.849 5.189 4.340 0.000 0.000 0.274 134 L C -0.119 176.943 176.870 0.320 0.000 0.999 134 L CA 0.093 55.086 54.840 0.256 0.000 0.849 134 L CB 1.625 43.788 42.059 0.174 0.000 1.220 134 L HN 0.787 nan 8.230 nan 0.000 0.422 135 T N -0.611 114.099 114.554 0.260 0.000 2.658 135 T HA 0.334 4.684 4.350 0.000 0.000 0.306 135 T C -1.380 173.385 174.700 0.107 0.000 1.544 135 T CA -0.578 61.696 62.100 0.290 0.000 0.991 135 T CB 1.142 70.228 68.868 0.363 0.000 1.774 135 T HN 0.475 nan 8.240 nan 0.000 0.479 136 H N -0.463 118.695 119.070 0.146 0.000 2.511 136 H HA 0.650 5.206 4.556 0.000 0.000 0.346 136 H C 0.479 175.908 175.328 0.168 0.000 1.128 136 H CA 0.372 56.430 56.048 0.017 0.000 1.342 136 H CB 1.262 30.836 29.762 -0.313 0.000 1.470 136 H HN 0.887 nan 8.280 nan 0.000 0.546 137 G N 0.880 109.836 108.800 0.259 0.000 2.684 137 G HA2 0.476 4.436 3.960 0.000 0.000 0.290 137 G HA3 0.476 4.436 3.960 0.000 0.000 0.290 137 G C -1.131 173.794 174.900 0.040 0.000 1.425 137 G CA -0.628 44.540 45.100 0.114 0.000 0.822 137 G HN 0.534 nan 8.290 nan 0.000 0.482 138 E N -1.124 119.028 120.200 -0.079 0.000 2.445 138 E HA 0.402 4.752 4.350 0.000 0.000 0.273 138 E C -1.211 175.288 176.600 -0.167 0.000 0.961 138 E CA -1.065 55.252 56.400 -0.139 0.000 0.807 138 E CB 2.627 32.228 29.700 -0.166 0.000 1.362 138 E HN 0.372 nan 8.360 nan 0.000 0.453 139 L N 1.179 122.288 121.223 -0.189 0.000 2.513 139 L HA 0.247 4.587 4.340 0.000 0.000 0.272 139 L C 0.887 177.650 176.870 -0.177 0.000 1.187 139 L CA 1.741 56.471 54.840 -0.184 0.000 0.895 139 L CB -0.385 41.564 42.059 -0.182 0.000 1.147 139 L HN 0.783 nan 8.230 nan 0.000 0.483 140 G N 4.080 112.784 108.800 -0.161 0.000 2.160 140 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 140 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 140 G C -0.030 174.766 174.900 -0.173 0.000 1.008 140 G CA 0.574 45.591 45.100 -0.138 0.000 0.724 140 G HN 0.832 nan 8.290 nan 0.000 0.514 141 M N -0.486 118.993 119.600 -0.201 0.000 2.365 141 M HA 0.703 5.183 4.480 0.000 0.000 0.287 141 M C -1.518 174.560 176.300 -0.368 0.000 1.154 141 M CA -0.846 54.255 55.300 -0.331 0.000 0.941 141 M CB 1.680 34.014 32.600 -0.443 0.000 1.704 141 M HN 0.052 nan 8.290 nan 0.000 0.479 142 L N 3.513 124.379 121.223 -0.595 0.000 2.354 142 L HA 0.578 4.918 4.340 0.000 0.000 0.269 142 L C -1.665 174.783 176.870 -0.703 0.000 1.005 142 L CA -0.827 53.656 54.840 -0.595 0.000 0.819 142 L CB 2.442 44.064 42.059 -0.729 0.000 1.311 142 L HN 0.662 nan 8.230 nan 0.000 0.423 143 Y N 0.814 121.016 120.300 -0.164 0.000 2.360 143 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 143 Y C 0.599 176.531 175.900 0.054 0.000 1.039 143 Y CA -0.372 57.731 58.100 0.004 0.000 1.109 143 Y CB 1.931 40.406 38.460 0.025 0.000 1.201 143 Y HN 0.661 nan 8.280 nan 0.000 0.458 144 A N 2.960 125.968 122.820 0.313 0.000 2.450 144 A HA 0.325 4.645 4.320 0.000 0.000 0.281 144 A C 1.430 179.167 177.584 0.255 0.000 1.372 144 A CA -0.427 51.698 52.037 0.147 0.000 0.886 144 A CB 0.481 19.626 19.000 0.242 0.000 1.462 144 A HN 0.894 nan 8.150 nan 0.000 0.514 145 K N -0.808 119.742 120.400 0.249 0.000 2.103 145 K HA -0.155 4.165 4.320 0.000 0.000 0.204 145 K C 1.016 177.777 176.600 0.269 0.000 1.052 145 K CA 2.027 58.446 56.287 0.221 0.000 0.945 145 K CB -0.115 32.485 32.500 0.166 0.000 0.722 145 K HN 0.777 nan 8.250 nan 0.000 0.443 146 D N -1.294 119.239 120.400 0.223 0.000 2.323 146 D HA -0.016 4.624 4.640 0.000 0.000 0.218 146 D C 0.936 177.351 176.300 0.192 0.000 0.973 146 D CA 0.473 54.582 54.000 0.182 0.000 0.890 146 D CB 0.227 41.098 40.800 0.118 0.000 1.011 146 D HN 0.111 nan 8.370 nan 0.000 0.499 147 T N -1.483 113.194 114.554 0.204 0.000 2.665 147 T HA 0.421 4.771 4.350 0.000 0.000 0.303 147 T C -1.823 172.966 174.700 0.149 0.000 1.334 147 T CA -0.780 61.411 62.100 0.153 0.000 1.011 147 T CB 0.960 69.809 68.868 -0.030 0.000 1.573 147 T HN 0.340 nan 8.240 nan 0.000 0.492 148 H N -0.097 119.007 119.070 0.056 0.000 2.544 148 H HA 0.796 5.352 4.556 0.000 0.000 0.342 148 H C -0.844 174.442 175.328 -0.070 0.000 1.185 148 H CA -0.622 55.293 56.048 -0.221 0.000 1.264 148 H CB 0.720 30.068 29.762 -0.690 0.000 1.607 148 H HN 0.797 nan 8.280 nan 0.000 0.550 149 Y N -2.261 117.985 120.300 -0.090 0.000 2.644 149 Y HA 0.518 5.068 4.550 0.000 0.000 0.338 149 Y C -1.054 174.794 175.900 -0.086 0.000 1.119 149 Y CA -1.661 56.382 58.100 -0.095 0.000 1.060 149 Y CB 1.262 39.646 38.460 -0.125 0.000 1.294 149 Y HN 0.553 nan 8.280 nan 0.000 0.472 150 K N 2.199 122.605 120.400 0.010 0.000 2.276 150 K HA 0.225 4.545 4.320 0.000 0.000 0.283 150 K C -2.166 174.372 176.600 -0.104 0.000 1.044 150 K CA -1.563 54.661 56.287 -0.105 0.000 0.944 150 K CB 1.135 33.569 32.500 -0.109 0.000 1.012 150 K HN 0.420 nan 8.250 nan 0.000 0.472 151 P HA -0.201 nan 4.420 nan 0.000 0.217 151 P C 0.039 176.870 177.300 -0.782 0.000 1.151 151 P CA 1.339 64.321 63.100 -0.197 0.000 0.849 151 P CB 0.210 31.998 31.700 0.146 0.000 0.787 152 D N -1.280 118.644 120.400 -0.794 0.000 2.228 152 D HA -0.174 4.466 4.640 0.000 0.000 0.203 152 D C 1.566 177.279 176.300 -0.978 0.000 0.988 152 D CA 0.945 54.228 54.000 -1.195 0.000 0.864 152 D CB -0.947 39.606 40.800 -0.412 0.000 0.928 152 D HN 0.359 nan 8.370 nan 0.000 0.469 153 N N -0.168 118.231 118.700 -0.501 0.000 2.289 153 N HA -0.106 4.634 4.740 0.000 0.000 0.184 153 N C 1.585 177.011 175.510 -0.139 0.000 1.016 153 N CA 0.360 53.257 53.050 -0.256 0.000 0.872 153 N CB -0.030 38.404 38.487 -0.088 0.000 0.973 153 N HN 0.220 nan 8.380 nan 0.000 0.433 154 L N -0.353 120.722 121.223 -0.248 0.000 2.083 154 L HA -0.120 4.220 4.340 0.000 0.000 0.209 154 L C 1.976 179.093 176.870 0.412 0.000 1.083 154 L CA 1.186 56.107 54.840 0.135 0.000 0.752 154 L CB -0.372 41.843 42.059 0.260 0.000 0.899 154 L HN 0.467 nan 8.230 nan 0.000 0.433 155 W N -3.567 117.758 121.300 0.043 0.000 3.107 155 W HA 0.142 4.802 4.660 0.000 0.000 0.293 155 W C 2.147 178.781 176.519 0.191 0.000 1.239 155 W CA -0.612 56.749 57.345 0.027 0.000 1.653 155 W CB -1.056 27.979 29.460 -0.709 0.000 1.068 155 W HN -0.042 nan 8.180 nan 0.000 0.615 156 Y N 1.650 121.888 120.300 -0.103 0.000 2.069 156 Y HA -0.346 4.204 4.550 0.000 0.000 0.278 156 Y C 1.672 177.434 175.900 -0.231 0.000 1.175 156 Y CA 2.175 60.131 58.100 -0.240 0.000 1.134 156 Y CB -1.004 37.139 38.460 -0.529 0.000 0.965 156 Y HN 0.064 nan 8.280 nan 0.000 0.498 157 Y N -1.601 118.577 120.300 -0.203 0.000 2.632 157 Y HA -0.033 4.517 4.550 0.000 0.000 0.301 157 Y C 0.844 176.422 175.900 -0.537 0.000 1.172 157 Y CA 0.374 58.184 58.100 -0.482 0.000 1.328 157 Y CB -0.504 37.637 38.460 -0.531 0.000 1.016 157 Y HN 0.097 nan 8.280 nan 0.000 0.529 158 F N -0.892 119.240 119.950 0.303 0.000 2.639 158 F HA 0.136 4.663 4.527 0.000 0.000 0.302 158 F C 1.187 177.218 175.800 0.385 0.000 1.097 158 F CA -0.879 57.328 58.000 0.344 0.000 1.294 158 F CB -0.656 38.622 39.000 0.463 0.000 1.027 158 F HN -0.216 nan 8.300 nan 0.000 0.550 159 T N -1.896 112.863 114.554 0.343 0.000 2.903 159 T HA 0.319 4.669 4.350 0.000 0.000 0.314 159 T C 1.623 176.394 174.700 0.118 0.000 1.078 159 T CA -0.018 62.210 62.100 0.214 0.000 1.114 159 T CB 1.494 70.222 68.868 -0.233 0.000 0.987 159 T HN 0.195 nan 8.240 nan 0.000 0.548 160 A N 2.165 125.046 122.820 0.101 0.000 1.948 160 A HA -0.188 4.132 4.320 0.000 0.000 0.220 160 A C 2.097 179.700 177.584 0.031 0.000 1.177 160 A CA 1.950 54.026 52.037 0.066 0.000 0.636 160 A CB -0.976 18.060 19.000 0.060 0.000 0.815 160 A HN 1.019 nan 8.150 nan 0.000 0.449 161 D N -0.074 120.322 120.400 -0.006 0.000 2.144 161 D HA -0.163 4.477 4.640 0.000 0.000 0.200 161 D C 1.603 177.894 176.300 -0.014 0.000 0.978 161 D CA 1.596 55.588 54.000 -0.014 0.000 0.833 161 D CB -0.491 40.289 40.800 -0.033 0.000 0.961 161 D HN 0.543 nan 8.370 nan 0.000 0.470 162 K N -0.970 119.408 120.400 -0.036 0.000 2.262 162 K HA 0.100 4.420 4.320 0.000 0.000 0.200 162 K C 0.436 177.051 176.600 0.024 0.000 1.049 162 K CA 0.351 56.618 56.287 -0.033 0.000 0.979 162 K CB 0.416 32.845 32.500 -0.117 0.000 0.773 162 K HN 0.117 nan 8.250 nan 0.000 0.474 163 C N 2.172 121.513 119.300 0.068 0.000 3.445 163 C HA 0.354 4.814 4.460 0.000 0.000 0.213 163 C C -2.082 172.980 174.990 0.120 0.000 1.319 163 C CA -2.093 57.004 59.018 0.132 0.000 1.402 163 C CB 0.051 27.927 27.740 0.226 0.000 1.819 163 C HN 0.176 nan 8.230 nan 0.000 0.491 164 P HA -0.142 nan 4.420 nan 0.000 0.216 164 P C 1.669 179.018 177.300 0.082 0.000 1.150 164 P CA 2.234 65.376 63.100 0.069 0.000 0.843 164 P CB -0.075 31.656 31.700 0.053 0.000 0.787 165 T N -3.861 110.763 114.554 0.118 0.000 3.155 165 T HA -0.004 4.346 4.350 0.000 0.000 0.264 165 T C 1.255 176.027 174.700 0.120 0.000 1.160 165 T CA 0.719 62.897 62.100 0.130 0.000 1.075 165 T CB -0.932 68.032 68.868 0.161 0.000 0.921 165 T HN 0.081 nan 8.240 nan 0.000 0.533 166 L N 0.344 121.616 121.223 0.080 0.000 2.906 166 L HA 0.516 4.856 4.340 0.000 0.000 0.255 166 L C 1.201 178.064 176.870 -0.011 0.000 1.166 166 L CA -0.627 54.206 54.840 -0.012 0.000 0.977 166 L CB 0.020 42.017 42.059 -0.104 0.000 1.313 166 L HN 0.246 nan 8.230 nan 0.000 0.549 167 A N 0.112 122.952 122.820 0.033 0.000 2.524 167 A HA 0.431 4.751 4.320 0.000 0.000 0.250 167 A C 1.413 179.029 177.584 0.054 0.000 1.078 167 A CA 0.838 52.898 52.037 0.038 0.000 0.761 167 A CB -0.171 18.852 19.000 0.037 0.000 1.012 167 A HN 0.596 nan 8.150 nan 0.000 0.500 168 G N 1.938 110.786 108.800 0.081 0.000 2.176 168 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 168 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 168 G C 0.187 175.193 174.900 0.177 0.000 0.979 168 G CA 0.742 45.942 45.100 0.166 0.000 0.641 168 G HN 0.844 nan 8.290 nan 0.000 0.530 169 K N 1.314 121.719 120.400 0.007 0.000 2.208 169 K HA 0.538 4.858 4.320 0.000 0.000 0.247 169 K C -2.575 173.789 176.600 -0.394 0.000 0.953 169 K CA -2.111 54.081 56.287 -0.158 0.000 0.837 169 K CB 2.444 34.857 32.500 -0.146 0.000 1.131 169 K HN 0.017 nan 8.250 nan 0.000 0.431 170 P HA 0.066 nan 4.420 nan 0.000 0.271 170 P C -1.335 175.727 177.300 -0.395 0.000 1.220 170 P CA -0.129 62.586 63.100 -0.642 0.000 0.768 170 P CB 0.537 31.760 31.700 -0.796 0.000 0.848 171 K N 3.759 123.913 120.400 -0.409 0.000 2.449 171 K HA 0.453 4.773 4.320 0.000 0.000 0.257 171 K C -0.322 176.134 176.600 -0.240 0.000 0.989 171 K CA -0.543 55.505 56.287 -0.398 0.000 0.916 171 K CB 1.147 33.291 32.500 -0.593 0.000 1.136 171 K HN 0.417 nan 8.250 nan 0.000 0.439 172 L N 3.434 124.433 121.223 -0.374 0.000 2.309 172 L HA 0.576 4.916 4.340 0.000 0.000 0.282 172 L C -0.688 175.748 176.870 -0.723 0.000 1.036 172 L CA -0.822 53.827 54.840 -0.318 0.000 0.806 172 L CB 0.385 42.441 42.059 -0.007 0.000 1.220 172 L HN 0.391 nan 8.230 nan 0.000 0.429 173 F N 2.307 122.113 119.950 -0.239 0.000 2.539 173 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 173 F C -0.535 175.031 175.800 -0.390 0.000 1.135 173 F CA -0.412 57.528 58.000 -0.099 0.000 0.915 173 F CB 1.630 40.687 39.000 0.096 0.000 1.176 173 F HN 0.133 nan 8.300 nan 0.000 0.440 174 F N 4.142 124.212 119.950 0.200 0.000 2.493 174 F HA 0.654 5.181 4.527 -0.000 0.000 0.329 174 F C -0.372 175.540 175.800 0.186 0.000 1.126 174 F CA -0.845 57.287 58.000 0.219 0.000 0.937 174 F CB 1.634 40.738 39.000 0.173 0.000 1.146 174 F HN 0.178 nan 8.300 nan 0.000 0.442 175 I N 3.160 123.852 120.570 0.202 0.000 2.410 175 I HA 0.279 4.449 4.170 0.000 0.000 0.286 175 I C -0.869 175.326 176.117 0.130 0.000 1.009 175 I CA -0.857 60.446 61.300 0.006 0.000 1.111 175 I CB 1.775 39.385 38.000 -0.651 0.000 1.262 175 I HN 0.407 nan 8.210 nan 0.000 0.443 176 Q N 6.401 126.354 119.800 0.255 0.000 2.398 176 Q HA 0.828 5.168 4.340 0.000 0.000 0.251 176 Q C -1.196 174.913 176.000 0.182 0.000 0.999 176 Q CA -0.375 55.588 55.803 0.267 0.000 0.874 176 Q CB 1.387 30.310 28.738 0.308 0.000 1.215 176 Q HN 0.776 nan 8.270 nan 0.000 0.470 177 A N 2.356 125.273 122.820 0.162 0.000 2.569 177 A HA 0.487 4.807 4.320 0.000 0.000 0.292 177 A C -1.011 176.663 177.584 0.150 0.000 1.032 177 A CA -0.759 51.368 52.037 0.150 0.000 0.669 177 A CB 0.361 19.463 19.000 0.169 0.000 1.290 177 A HN 0.675 nan 8.150 nan 0.000 0.422 178 C N 0.526 119.891 119.300 0.109 0.000 2.604 178 C HA 0.452 4.912 4.460 0.000 0.000 0.396 178 C C 1.325 176.333 174.990 0.031 0.000 1.282 178 C CA 0.084 59.139 59.018 0.061 0.000 2.292 178 C CB 0.490 28.251 27.740 0.034 0.000 2.633 178 C HN 0.791 nan 8.230 nan 0.000 0.620 179 Q N 0.977 120.756 119.800 -0.035 0.000 2.157 179 Q HA 0.376 4.716 4.340 0.000 0.000 0.229 179 Q C 0.526 176.411 176.000 -0.191 0.000 0.827 179 Q CA 0.120 55.859 55.803 -0.107 0.000 1.055 179 Q CB 0.784 29.427 28.738 -0.158 0.000 1.157 179 Q HN 1.084 nan 8.270 nan 0.000 0.482 180 G N 1.628 110.271 108.800 -0.261 0.000 2.350 180 G HA2 -0.059 3.901 3.960 0.000 0.000 0.282 180 G HA3 -0.059 3.901 3.960 0.000 0.000 0.282 180 G C -1.444 173.012 174.900 -0.740 0.000 1.314 180 G CA -0.313 44.543 45.100 -0.407 0.000 0.915 180 G HN 0.212 nan 8.290 nan 0.000 0.499 181 D N -0.917 118.933 120.400 -0.917 0.000 2.571 181 D HA 0.214 4.854 4.640 0.000 0.000 0.239 181 D C 0.719 176.277 176.300 -1.236 0.000 1.267 181 D CA -0.329 52.667 54.000 -1.674 0.000 0.823 181 D CB 0.185 40.425 40.800 -0.934 0.000 1.056 181 D HN 0.511 nan 8.370 nan 0.000 0.494 182 R N 0.196 120.137 120.500 -0.933 0.000 2.560 182 R HA 0.595 4.935 4.340 0.000 0.000 0.270 182 R C -0.145 176.014 176.300 -0.235 0.000 1.074 182 R CA -0.527 55.150 56.100 -0.705 0.000 1.140 182 R CB 1.279 30.841 30.300 -1.230 0.000 1.073 182 R HN 0.106 nan 8.270 nan 0.000 0.527 183 L N 0.528 121.847 121.223 0.161 0.000 2.342 183 L HA 0.309 4.649 4.340 0.000 0.000 0.271 183 L C -0.286 176.893 176.870 0.514 0.000 1.008 183 L CA -0.750 54.367 54.840 0.463 0.000 0.818 183 L CB 1.858 44.153 42.059 0.393 0.000 1.296 183 L HN 0.471 nan 8.230 nan 0.000 0.427 184 D N 1.146 121.831 120.400 0.474 0.000 2.460 184 D HA 0.222 4.862 4.640 0.000 0.000 0.232 184 D C 0.829 177.263 176.300 0.223 0.000 1.079 184 D CA -0.353 53.825 54.000 0.296 0.000 0.864 184 D CB 2.032 42.934 40.800 0.170 0.000 1.048 184 D HN 0.679 nan 8.370 nan 0.000 0.523 185 G N 2.342 111.247 108.800 0.175 0.000 2.679 185 G HA2 0.271 4.231 3.960 0.000 0.000 0.212 185 G HA3 0.271 4.231 3.960 0.000 0.000 0.212 185 G C 0.960 175.911 174.900 0.086 0.000 1.137 185 G CA 0.381 45.557 45.100 0.127 0.000 0.787 185 G HN 0.862 nan 8.290 nan 0.000 0.534 186 G N -0.667 108.183 108.800 0.083 0.000 2.894 186 G HA2 -0.134 3.826 3.960 0.000 0.000 0.247 186 G HA3 -0.134 3.826 3.960 0.000 0.000 0.247 186 G C -0.469 174.454 174.900 0.039 0.000 1.442 186 G CA 0.009 45.143 45.100 0.055 0.000 0.897 186 G HN 1.041 nan 8.290 nan 0.000 0.550 187 I N -0.871 119.715 120.570 0.027 0.000 2.827 187 I HA 0.604 4.774 4.170 0.000 0.000 0.298 187 I C 0.075 176.199 176.117 0.012 0.000 1.235 187 I CA -0.783 60.529 61.300 0.020 0.000 1.021 187 I CB 2.171 40.183 38.000 0.020 0.000 1.259 187 I HN 0.733 nan 8.210 nan 0.000 0.427 188 T N 7.141 121.699 114.554 0.008 0.000 2.806 188 T HA 0.489 4.839 4.350 0.000 0.000 0.290 188 T C -0.259 174.443 174.700 0.003 0.000 0.966 188 T CA -0.314 61.787 62.100 0.001 0.000 1.060 188 T CB 0.677 69.544 68.868 -0.001 0.000 0.927 188 T HN 0.281 nan 8.240 nan 0.000 0.485 189 L N 2.517 123.740 121.223 0.001 0.000 2.307 189 L HA 0.612 4.952 4.340 0.000 0.000 0.284 189 L C 0.398 177.267 176.870 -0.001 0.000 1.023 189 L CA -0.582 54.259 54.840 0.002 0.000 0.810 189 L CB 1.716 43.777 42.059 0.004 0.000 1.231 189 L HN 0.583 nan 8.230 nan 0.000 0.423 190 S N 2.132 117.832 115.700 0.000 0.000 2.634 190 S HA 0.720 5.190 4.470 0.000 0.000 0.296 190 S C -0.479 174.121 174.600 -0.001 0.000 1.104 190 S CA -0.531 57.668 58.200 -0.002 0.000 0.920 190 S CB 2.291 65.490 63.200 -0.001 0.000 1.111 190 S HN 0.690 nan 8.310 nan 0.000 0.493 201 S N 0.672 116.433 115.700 0.102 0.000 2.578 201 S HA 0.691 5.161 4.470 0.000 0.000 0.285 201 S C -1.788 172.891 174.600 0.132 0.000 1.126 201 S CA -0.976 57.251 58.200 0.045 0.000 0.878 201 S CB 1.534 64.736 63.200 0.003 0.000 1.091 201 S HN 1.197 nan 8.310 nan 0.000 0.450 202 Y N -0.345 119.972 120.300 0.028 0.000 2.597 202 Y HA 0.845 5.395 4.550 0.000 0.000 0.340 202 Y C -0.844 175.076 175.900 0.033 0.000 1.097 202 Y CA -1.288 56.829 58.100 0.027 0.000 1.037 202 Y CB 1.103 39.577 38.460 0.025 0.000 1.305 202 Y HN 0.831 nan 8.280 nan 0.000 0.463 203 R N 2.664 123.265 120.500 0.169 0.000 2.532 203 R HA 0.777 5.117 4.340 0.000 0.000 0.295 203 R C -0.888 175.511 176.300 0.166 0.000 0.968 203 R CA -0.834 55.321 56.100 0.092 0.000 0.916 203 R CB 2.049 32.391 30.300 0.070 0.000 1.124 203 R HN 0.880 nan 8.270 nan 0.000 0.463 204 I N -1.179 119.462 120.570 0.119 0.000 3.002 204 I HA 0.678 4.848 4.170 0.000 0.000 0.310 204 I C -2.452 173.733 176.117 0.113 0.000 1.087 204 I CA -2.885 58.503 61.300 0.146 0.000 1.017 204 I CB 1.891 39.998 38.000 0.178 0.000 1.226 204 I HN 0.344 nan 8.210 nan 0.000 0.443 205 P HA 0.172 nan 4.420 nan 0.000 0.275 205 P C 0.803 178.183 177.300 0.134 0.000 1.228 205 P CA -0.646 62.532 63.100 0.130 0.000 0.786 205 P CB 1.333 33.121 31.700 0.147 0.000 0.927 206 V N -0.631 119.342 119.914 0.099 0.000 3.141 206 V HA -0.135 3.985 4.120 0.000 0.000 0.265 206 V C 1.013 177.099 176.094 -0.013 0.000 1.126 206 V CA 1.400 63.718 62.300 0.029 0.000 1.141 206 V CB -1.256 30.536 31.823 -0.052 0.000 0.743 206 V HN 0.542 nan 8.190 nan 0.000 0.492 207 H N 0.517 119.678 119.070 0.151 0.000 2.551 207 H HA 0.578 5.134 4.556 0.000 0.000 0.271 207 H C 1.250 176.748 175.328 0.282 0.000 0.984 207 H CA 0.472 56.603 56.048 0.138 0.000 1.164 207 H CB 0.546 30.304 29.762 -0.006 0.000 1.437 207 H HN 0.639 nan 8.280 nan 0.000 0.550 208 A N 0.751 123.780 122.820 0.349 0.000 2.332 208 A HA 0.210 4.530 4.320 0.000 0.000 0.258 208 A C 0.202 177.991 177.584 0.341 0.000 1.087 208 A CA -0.111 52.109 52.037 0.304 0.000 0.802 208 A CB 0.321 19.449 19.000 0.214 0.000 1.042 208 A HN 0.458 nan 8.150 nan 0.000 0.489 209 D N -1.685 118.874 120.400 0.265 0.000 2.988 209 D HA -0.140 4.500 4.640 0.000 0.000 0.221 209 D C -0.849 175.412 176.300 -0.066 0.000 1.122 209 D CA 1.262 55.339 54.000 0.128 0.000 0.821 209 D CB -1.884 38.953 40.800 0.061 0.000 1.098 209 D HN 0.390 nan 8.370 nan 0.000 0.433 210 F N 0.037 120.019 119.950 0.053 0.000 2.480 210 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 210 F C 0.377 176.169 175.800 -0.012 0.000 1.091 210 F CA -1.127 56.894 58.000 0.035 0.000 0.972 210 F CB 1.592 40.564 39.000 -0.047 0.000 1.150 210 F HN -0.131 nan 8.300 nan 0.000 0.467 211 L N 4.988 126.297 121.223 0.143 0.000 2.376 211 L HA 0.643 4.983 4.340 0.000 0.000 0.275 211 L C -1.347 175.513 176.870 -0.016 0.000 0.987 211 L CA -0.410 54.445 54.840 0.025 0.000 0.828 211 L CB 1.221 43.263 42.059 -0.029 0.000 1.249 211 L HN 0.478 nan 8.230 nan 0.000 0.409 212 I N 5.428 125.940 120.570 -0.096 0.000 2.448 212 I HA 0.586 4.756 4.170 0.000 0.000 0.281 212 I C -0.275 175.791 176.117 -0.085 0.000 1.027 212 I CA -0.585 60.624 61.300 -0.152 0.000 1.111 212 I CB 1.850 39.601 38.000 -0.415 0.000 1.236 212 I HN 0.770 nan 8.210 nan 0.000 0.452 213 A N 6.954 129.673 122.820 -0.169 0.000 2.256 213 A HA 0.707 5.027 4.320 0.000 0.000 0.317 213 A C -1.008 176.578 177.584 0.004 0.000 1.318 213 A CA -0.199 51.828 52.037 -0.016 0.000 0.894 213 A CB 0.137 19.174 19.000 0.062 0.000 1.165 213 A HN 0.536 nan 8.150 nan 0.000 0.525 214 F N 1.948 121.832 119.950 -0.110 0.000 2.421 214 F HA 0.265 4.792 4.527 0.000 0.000 0.337 214 F C 1.877 177.322 175.800 -0.592 0.000 1.105 214 F CA 0.514 58.396 58.000 -0.196 0.000 1.049 214 F CB 2.072 41.022 39.000 -0.084 0.000 1.139 214 F HN 0.715 nan 8.300 nan 0.000 0.479 215 S N 0.160 115.482 115.700 -0.631 0.000 2.440 215 S HA -0.086 4.384 4.470 0.000 0.000 0.238 215 S C 0.755 175.193 174.600 -0.270 0.000 1.010 215 S CA 1.226 58.881 58.200 -0.909 0.000 0.972 215 S CB -0.287 62.751 63.200 -0.270 0.000 0.774 215 S HN 0.679 nan 8.310 nan 0.000 0.501 216 T N -0.300 114.222 114.554 -0.054 0.000 2.816 216 T HA 0.523 4.873 4.350 0.000 0.000 0.299 216 T C -0.989 173.720 174.700 0.016 0.000 1.230 216 T CA -0.623 61.494 62.100 0.028 0.000 1.007 216 T CB 1.680 70.610 68.868 0.103 0.000 1.289 216 T HN 0.004 nan 8.240 nan 0.000 0.508 217 V N 3.807 123.727 119.914 0.009 0.000 2.811 217 V HA 0.310 4.430 4.120 0.000 0.000 0.302 217 V C -2.019 174.095 176.094 0.034 0.000 1.063 217 V CA -1.429 60.857 62.300 -0.024 0.000 1.088 217 V CB 1.068 32.816 31.823 -0.126 0.000 0.982 217 V HN 0.765 nan 8.190 nan 0.000 0.485 218 P HA 0.216 nan 4.420 nan 0.000 0.265 218 P C 0.804 178.131 177.300 0.045 0.000 1.193 218 P CA 1.416 64.465 63.100 -0.086 0.000 0.765 218 P CB 0.516 32.136 31.700 -0.133 0.000 0.823 219 G N 0.882 109.632 108.800 -0.083 0.000 2.217 219 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 219 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 219 G C -0.278 174.326 174.900 -0.493 0.000 0.990 219 G CA -0.342 44.618 45.100 -0.234 0.000 0.627 219 G HN 0.425 nan 8.290 nan 0.000 0.522 220 Y N -0.103 120.097 120.300 -0.167 0.000 2.453 220 Y HA 0.730 5.280 4.550 0.000 0.000 0.326 220 Y C 0.956 176.762 175.900 -0.158 0.000 1.186 220 Y CA -1.412 56.601 58.100 -0.145 0.000 1.200 220 Y CB 0.596 39.048 38.460 -0.013 0.000 1.247 220 Y HN 0.078 nan 8.280 nan 0.000 0.482 221 F N 0.411 120.346 119.950 -0.025 0.000 2.485 221 F HA 0.267 4.794 4.527 -0.000 0.000 0.327 221 F C 0.751 176.470 175.800 -0.134 0.000 1.203 221 F CA 0.429 58.325 58.000 -0.173 0.000 1.295 221 F CB 0.708 39.489 39.000 -0.366 0.000 1.191 221 F HN 0.264 nan 8.300 nan 0.000 0.588 222 S N 1.436 117.126 115.700 -0.016 0.000 2.532 222 S HA 0.459 4.929 4.470 0.000 0.000 0.299 222 S C -1.511 172.905 174.600 -0.306 0.000 1.105 222 S CA -0.657 57.506 58.200 -0.061 0.000 1.018 222 S CB 0.458 63.670 63.200 0.020 0.000 1.021 222 S HN 0.466 nan 8.310 nan 0.000 0.483 223 W N 3.244 124.247 121.300 -0.495 0.000 2.438 223 W HA 0.653 5.313 4.660 0.000 0.000 0.324 223 W C 0.559 176.647 176.519 -0.717 0.000 1.119 223 W CA -0.685 56.154 57.345 -0.844 0.000 1.221 223 W CB 0.853 29.198 29.460 -1.857 0.000 1.253 223 W HN 0.536 nan 8.180 nan 0.000 0.555 224 R N 3.159 123.572 120.500 -0.144 0.000 2.575 224 R HA 0.258 4.598 4.340 0.000 0.000 0.293 224 R C -0.850 175.538 176.300 0.146 0.000 0.983 224 R CA -0.649 55.454 56.100 0.005 0.000 0.887 224 R CB 1.142 31.447 30.300 0.009 0.000 1.184 224 R HN 0.604 nan 8.270 nan 0.000 0.445 225 N N 2.122 120.965 118.700 0.238 0.000 2.438 225 N HA 0.023 4.763 4.740 0.000 0.000 0.282 225 N C 0.524 176.140 175.510 0.177 0.000 1.037 225 N CA -0.031 53.178 53.050 0.265 0.000 0.942 225 N CB 1.866 40.557 38.487 0.340 0.000 1.136 225 N HN 0.773 nan 8.380 nan 0.000 0.481 226 T N -0.437 114.206 114.554 0.148 0.000 3.007 226 T HA -0.141 4.209 4.350 0.000 0.000 0.270 226 T C 1.531 176.292 174.700 0.101 0.000 1.107 226 T CA 1.721 63.887 62.100 0.111 0.000 1.118 226 T CB -0.163 68.764 68.868 0.099 0.000 0.889 226 T HN 0.606 nan 8.240 nan 0.000 0.506 227 T N 0.057 114.678 114.554 0.113 0.000 3.000 227 T HA 0.192 4.542 4.350 0.000 0.000 0.248 227 T C 1.827 176.586 174.700 0.098 0.000 1.034 227 T CA -0.349 61.807 62.100 0.093 0.000 1.060 227 T CB 0.003 68.919 68.868 0.080 0.000 0.983 227 T HN 0.394 nan 8.240 nan 0.000 0.482 228 R N 0.690 121.269 120.500 0.132 0.000 2.362 228 R HA 0.467 4.807 4.340 0.000 0.000 0.227 228 R C 1.298 177.688 176.300 0.149 0.000 0.905 228 R CA 0.319 56.503 56.100 0.140 0.000 1.067 228 R CB 0.577 30.982 30.300 0.175 0.000 1.078 228 R HN 0.512 nan 8.270 nan 0.000 0.516 229 G N 1.301 110.188 108.800 0.145 0.000 2.698 229 G HA2 -0.287 3.673 3.960 0.000 0.000 0.225 229 G HA3 -0.287 3.673 3.960 0.000 0.000 0.225 229 G C -0.243 174.761 174.900 0.173 0.000 1.345 229 G CA -0.355 44.823 45.100 0.129 0.000 0.871 229 G HN 0.291 nan 8.290 nan 0.000 0.540 230 S N -0.496 115.288 115.700 0.140 0.000 2.585 230 S HA 0.381 4.851 4.470 0.000 0.000 0.273 230 S C 1.222 175.941 174.600 0.200 0.000 1.339 230 S CA 0.715 59.006 58.200 0.150 0.000 1.028 230 S CB 0.807 64.092 63.200 0.142 0.000 0.906 230 S HN 0.868 nan 8.310 nan 0.000 0.528 231 W N 1.258 122.467 121.300 -0.150 0.000 2.333 231 W HA -0.055 4.605 4.660 0.000 0.000 0.316 231 W C 2.107 178.449 176.519 -0.295 0.000 1.215 231 W CA 0.149 57.096 57.345 -0.663 0.000 1.278 231 W CB -1.665 27.285 29.460 -0.849 0.000 1.154 231 W HN 0.875 nan 8.180 nan 0.000 0.486 232 F N 0.753 120.741 119.950 0.064 0.000 2.065 232 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 232 F C 2.272 178.125 175.800 0.087 0.000 1.112 232 F CA 1.959 60.017 58.000 0.097 0.000 1.212 232 F CB -0.812 38.270 39.000 0.136 0.000 0.975 232 F HN -0.288 nan 8.300 nan 0.000 0.476 233 M N -0.047 119.538 119.600 -0.025 0.000 2.229 233 M HA -0.199 4.281 4.480 0.000 0.000 0.264 233 M C 2.118 178.374 176.300 -0.073 0.000 1.063 233 M CA 1.430 56.636 55.300 -0.157 0.000 1.114 233 M CB -1.332 31.243 32.600 -0.041 0.000 1.387 233 M HN 0.352 nan 8.290 nan 0.000 0.420 234 Q N -0.325 119.498 119.800 0.039 0.000 2.050 234 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 234 Q C 2.215 178.278 176.000 0.106 0.000 0.980 234 Q CA 1.810 57.678 55.803 0.108 0.000 0.840 234 Q CB -0.221 28.670 28.738 0.257 0.000 0.898 234 Q HN 0.571 nan 8.270 nan 0.000 0.424 235 A N 0.669 123.562 122.820 0.120 0.000 1.897 235 A HA -0.143 4.177 4.320 0.000 0.000 0.215 235 A C 2.025 179.630 177.584 0.036 0.000 1.181 235 A CA 0.928 53.052 52.037 0.145 0.000 0.620 235 A CB -0.556 18.583 19.000 0.233 0.000 0.821 235 A HN 0.336 nan 8.150 nan 0.000 0.443 236 L N -0.044 121.107 121.223 -0.120 0.000 2.017 236 L HA -0.181 4.159 4.340 0.000 0.000 0.208 236 L C 2.453 179.243 176.870 -0.133 0.000 1.073 236 L CA 2.322 57.035 54.840 -0.213 0.000 0.745 236 L CB -0.966 40.757 42.059 -0.560 0.000 0.894 236 L HN 0.451 nan 8.230 nan 0.000 0.432 237 C N -0.340 118.884 119.300 -0.128 0.000 2.429 237 C HA -0.152 4.308 4.460 0.000 0.000 0.277 237 C C 2.708 177.691 174.990 -0.011 0.000 1.262 237 C CA 1.057 60.025 59.018 -0.083 0.000 1.733 237 C CB -0.935 26.760 27.740 -0.076 0.000 2.010 237 C HN 0.692 nan 8.230 nan 0.000 0.483 238 E N 0.868 121.082 120.200 0.023 0.000 2.077 238 E HA -0.243 4.107 4.350 0.000 0.000 0.193 238 E C 1.997 178.657 176.600 0.100 0.000 0.989 238 E CA 1.328 57.762 56.400 0.056 0.000 0.800 238 E CB -0.083 29.652 29.700 0.058 0.000 0.746 238 E HN 0.487 nan 8.360 nan 0.000 0.452 239 E N 0.428 120.695 120.200 0.111 0.000 2.106 239 E HA -0.090 4.260 4.350 0.000 0.000 0.192 239 E C 2.028 178.739 176.600 0.184 0.000 0.984 239 E CA 0.732 57.244 56.400 0.186 0.000 0.806 239 E CB -0.120 29.699 29.700 0.198 0.000 0.750 239 E HN 0.317 nan 8.360 nan 0.000 0.458 240 L N -0.267 121.019 121.223 0.104 0.000 2.093 240 L HA -0.115 4.225 4.340 0.000 0.000 0.208 240 L C 2.580 179.496 176.870 0.077 0.000 1.085 240 L CA 1.108 55.998 54.840 0.083 0.000 0.755 240 L CB -0.258 41.800 42.059 -0.002 0.000 0.904 240 L HN 0.080 nan 8.230 nan 0.000 0.435 241 R N -1.182 119.361 120.500 0.073 0.000 2.081 241 R HA -0.213 4.127 4.340 0.000 0.000 0.235 241 R C 2.310 178.678 176.300 0.114 0.000 1.131 241 R CA 1.745 57.888 56.100 0.071 0.000 0.960 241 R CB -0.378 29.960 30.300 0.063 0.000 0.856 241 R HN 0.261 nan 8.270 nan 0.000 0.436 242 Y N -0.240 120.078 120.300 0.031 0.000 2.184 242 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 242 Y C 1.382 177.312 175.900 0.050 0.000 1.129 242 Y CA 1.553 59.672 58.100 0.033 0.000 1.144 242 Y CB 0.179 38.657 38.460 0.029 0.000 0.995 242 Y HN 0.013 nan 8.280 nan 0.000 0.513 243 A N -1.184 121.623 122.820 -0.021 0.000 2.630 243 A HA 0.387 4.707 4.320 0.000 0.000 0.287 243 A C 1.865 179.484 177.584 0.058 0.000 1.040 243 A CA 0.319 52.292 52.037 -0.106 0.000 0.971 243 A CB -0.964 17.996 19.000 -0.067 0.000 1.241 243 A HN 0.451 nan 8.150 nan 0.000 0.558 244 G N 0.026 108.889 108.800 0.105 0.000 2.485 244 G HA2 -0.181 3.779 3.960 0.000 0.000 0.221 244 G HA3 -0.181 3.779 3.960 0.000 0.000 0.221 244 G C 1.234 176.284 174.900 0.250 0.000 1.115 244 G CA 2.035 47.251 45.100 0.194 0.000 0.751 244 G HN 0.404 nan 8.290 nan 0.000 0.567 245 T N 0.124 114.758 114.554 0.134 0.000 3.035 245 T HA 0.097 4.447 4.350 0.000 0.000 0.259 245 T C 1.960 176.720 174.700 0.101 0.000 1.078 245 T CA 1.252 63.429 62.100 0.130 0.000 1.132 245 T CB 0.111 69.008 68.868 0.049 0.000 0.900 245 T HN 0.519 nan 8.240 nan 0.000 0.480 246 E N 0.172 120.408 120.200 0.061 0.000 2.465 246 E HA 0.208 4.558 4.350 0.000 0.000 0.209 246 E C 0.903 177.540 176.600 0.061 0.000 0.951 246 E CA -0.184 56.238 56.400 0.036 0.000 0.997 246 E CB 0.793 30.486 29.700 -0.011 0.000 1.025 246 E HN 0.164 nan 8.360 nan 0.000 0.500 247 R N 2.277 122.833 120.500 0.094 0.000 2.474 247 R HA 0.144 4.484 4.340 0.000 0.000 0.295 247 R C -0.896 175.474 176.300 0.117 0.000 0.980 247 R CA -0.620 55.553 56.100 0.122 0.000 0.934 247 R CB 0.760 31.158 30.300 0.164 0.000 1.101 247 R HN -0.049 nan 8.270 nan 0.000 0.469 248 D N 2.991 123.460 120.400 0.115 0.000 2.399 248 D HA -0.060 4.580 4.640 0.000 0.000 0.241 248 D C 1.129 177.467 176.300 0.062 0.000 1.133 248 D CA -0.547 53.505 54.000 0.086 0.000 0.890 248 D CB 0.724 41.580 40.800 0.092 0.000 1.201 248 D HN 0.465 nan 8.370 nan 0.000 0.432 249 I N 1.842 122.428 120.570 0.027 0.000 2.151 249 I HA -0.262 3.908 4.170 0.000 0.000 0.243 249 I C 1.792 177.952 176.117 0.071 0.000 1.080 249 I CA 1.472 62.805 61.300 0.055 0.000 1.339 249 I CB -0.400 37.609 38.000 0.016 0.000 1.039 249 I HN 0.664 nan 8.210 nan 0.000 0.409 250 L N -0.883 120.362 121.223 0.036 0.000 2.046 250 L HA -0.232 4.108 4.340 0.000 0.000 0.208 250 L C 2.365 179.212 176.870 -0.038 0.000 1.077 250 L CA 1.899 56.746 54.840 0.012 0.000 0.747 250 L CB -1.167 40.889 42.059 -0.004 0.000 0.896 250 L HN 0.222 nan 8.230 nan 0.000 0.432 251 T N 0.236 114.760 114.554 -0.050 0.000 2.821 251 T HA -0.185 4.165 4.350 0.000 0.000 0.267 251 T C 1.906 176.488 174.700 -0.197 0.000 1.046 251 T CA 1.131 63.135 62.100 -0.160 0.000 1.139 251 T CB -0.180 68.666 68.868 -0.036 0.000 0.871 251 T HN 0.199 nan 8.240 nan 0.000 0.454 252 L N 0.480 121.720 121.223 0.027 0.000 2.027 252 L HA 0.031 4.371 4.340 0.000 0.000 0.206 252 L C 2.156 179.104 176.870 0.129 0.000 1.074 252 L CA 1.363 56.292 54.840 0.149 0.000 0.745 252 L CB -0.240 41.931 42.059 0.188 0.000 0.898 252 L HN 0.235 nan 8.230 nan 0.000 0.433 253 L N -1.187 120.104 121.223 0.112 0.000 2.291 253 L HA -0.156 4.184 4.340 0.000 0.000 0.214 253 L C 2.355 179.275 176.870 0.083 0.000 1.120 253 L CA 1.052 55.990 54.840 0.162 0.000 0.799 253 L CB -0.698 41.483 42.059 0.204 0.000 0.925 253 L HN 0.285 nan 8.230 nan 0.000 0.446 254 T N -0.284 114.217 114.554 -0.088 0.000 2.777 254 T HA -0.142 4.209 4.350 0.000 0.000 0.266 254 T C 1.576 176.196 174.700 -0.134 0.000 1.040 254 T CA 1.460 63.445 62.100 -0.192 0.000 1.141 254 T CB -0.263 68.342 68.868 -0.439 0.000 0.868 254 T HN 0.218 nan 8.240 nan 0.000 0.444 255 F N 0.575 120.600 119.950 0.124 0.000 2.407 255 F HA -0.011 4.516 4.527 0.000 0.000 0.299 255 F C 2.387 178.267 175.800 0.133 0.000 1.097 255 F CA -0.086 57.983 58.000 0.115 0.000 1.422 255 F CB -0.330 38.736 39.000 0.111 0.000 1.067 255 F HN -0.035 nan 8.300 nan 0.000 0.539 256 V N -1.052 119.029 119.914 0.279 0.000 2.427 256 V HA -0.307 3.813 4.120 0.000 0.000 0.248 256 V C 2.284 178.547 176.094 0.282 0.000 1.051 256 V CA 1.487 63.947 62.300 0.265 0.000 1.048 256 V CB -0.654 31.323 31.823 0.257 0.000 0.666 256 V HN 0.498 nan 8.190 nan 0.000 0.456 257 C N -0.787 118.660 119.300 0.245 0.000 2.440 257 C HA -0.174 4.286 4.460 0.000 0.000 0.278 257 C C 2.788 177.899 174.990 0.201 0.000 1.295 257 C CA 1.338 60.486 59.018 0.217 0.000 1.738 257 C CB -0.894 26.936 27.740 0.149 0.000 1.987 257 C HN 0.646 nan 8.230 nan 0.000 0.492 258 Q N 1.070 120.995 119.800 0.209 0.000 2.050 258 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 258 Q C 2.218 178.326 176.000 0.180 0.000 0.980 258 Q CA 1.802 57.723 55.803 0.196 0.000 0.840 258 Q CB -0.092 28.804 28.738 0.264 0.000 0.898 258 Q HN 0.581 nan 8.270 nan 0.000 0.424 259 K N -0.359 120.167 120.400 0.209 0.000 2.009 259 K HA -0.142 4.178 4.320 0.000 0.000 0.210 259 K C 1.894 178.673 176.600 0.299 0.000 1.049 259 K CA 1.666 58.073 56.287 0.201 0.000 0.929 259 K CB -0.407 32.225 32.500 0.220 0.000 0.714 259 K HN 0.110 nan 8.250 nan 0.000 0.440 260 V N 0.863 120.982 119.914 0.342 0.000 2.332 260 V HA -0.273 3.847 4.120 0.000 0.000 0.248 260 V C 2.307 178.584 176.094 0.303 0.000 1.055 260 V CA 2.085 64.606 62.300 0.367 0.000 1.038 260 V CB -0.815 31.200 31.823 0.320 0.000 0.651 260 V HN 0.528 nan 8.190 nan 0.000 0.450 261 A N -0.812 122.138 122.820 0.217 0.000 1.968 261 A HA -0.015 4.305 4.320 0.000 0.000 0.217 261 A C 2.143 179.781 177.584 0.090 0.000 1.169 261 A CA 1.490 53.617 52.037 0.151 0.000 0.638 261 A CB -0.237 18.835 19.000 0.119 0.000 0.812 261 A HN 0.523 nan 8.150 nan 0.000 0.446 262 L N -1.380 119.884 121.223 0.069 0.000 2.286 262 L HA 0.079 4.419 4.340 0.000 0.000 0.203 262 L C 0.974 177.783 176.870 -0.100 0.000 1.068 262 L CA 0.537 55.372 54.840 -0.009 0.000 0.811 262 L CB -0.328 41.727 42.059 -0.007 0.000 0.989 262 L HN 0.147 nan 8.230 nan 0.000 0.467 263 D N -0.149 120.161 120.400 -0.149 0.000 2.340 263 D HA 0.127 4.767 4.640 0.000 0.000 0.220 263 D C -0.258 175.556 176.300 -0.811 0.000 1.039 263 D CA 0.591 54.334 54.000 -0.428 0.000 0.866 263 D CB 0.244 40.747 40.800 -0.496 0.000 0.913 263 D HN 0.067 nan 8.370 nan 0.000 0.523 264 F N 0.375 120.026 119.950 -0.499 0.000 2.551 264 F HA 0.407 4.934 4.527 0.000 0.000 0.316 264 F C 0.186 175.471 175.800 -0.858 0.000 1.089 264 F CA -0.970 56.437 58.000 -0.988 0.000 0.915 264 F CB 2.524 40.414 39.000 -1.851 0.000 1.186 264 F HN -0.378 nan 8.300 nan 0.000 0.456 265 E N 1.086 120.910 120.200 -0.625 0.000 2.347 265 E HA 0.350 4.700 4.350 0.000 0.000 0.285 265 E C -1.307 175.197 176.600 -0.160 0.000 0.925 265 E CA -0.628 55.597 56.400 -0.291 0.000 0.779 265 E CB 1.777 31.351 29.700 -0.211 0.000 1.233 265 E HN 0.647 nan 8.360 nan 0.000 0.414 266 S N 3.361 118.988 115.700 -0.122 0.000 2.579 266 S HA 0.191 4.661 4.470 0.000 0.000 0.275 266 S C 0.008 174.475 174.600 -0.222 0.000 1.345 266 S CA -0.573 57.413 58.200 -0.355 0.000 1.031 266 S CB 0.740 63.150 63.200 -1.318 0.000 0.892 266 S HN 0.570 nan 8.310 nan 0.000 0.529 267 N N 1.161 119.846 118.700 -0.024 0.000 2.540 267 N HA 0.450 5.190 4.740 0.000 0.000 0.275 267 N C -1.558 174.139 175.510 0.310 0.000 1.053 267 N CA -0.508 52.666 53.050 0.206 0.000 0.876 267 N CB 1.590 40.179 38.487 0.170 0.000 1.284 267 N HN 0.874 nan 8.380 nan 0.000 0.518 268 A N 4.844 127.998 122.820 0.556 0.000 3.300 268 A HA 0.402 4.722 4.320 0.000 0.000 0.300 268 A C -2.242 175.315 177.584 -0.044 0.000 1.099 268 A CA -0.905 51.277 52.037 0.242 0.000 0.846 268 A CB 0.951 20.125 19.000 0.290 0.000 1.255 268 A HN 0.491 nan 8.150 nan 0.000 0.519 269 P HA -0.171 nan 4.420 nan 0.000 0.221 269 P C 1.059 178.249 177.300 -0.183 0.000 1.145 269 P CA 1.579 64.420 63.100 -0.431 0.000 0.795 269 P CB 0.197 31.737 31.700 -0.265 0.000 0.775 270 D N -1.737 118.617 120.400 -0.077 0.000 2.317 270 D HA -0.030 4.610 4.640 0.000 0.000 0.211 270 D C 0.291 176.585 176.300 -0.009 0.000 0.966 270 D CA 0.737 54.719 54.000 -0.030 0.000 0.876 270 D CB -0.135 40.663 40.800 -0.003 0.000 0.927 270 D HN 0.040 nan 8.370 nan 0.000 0.519 271 S N -0.646 115.060 115.700 0.010 0.000 2.524 271 S HA 0.546 5.016 4.470 0.000 0.000 0.227 271 S C 0.743 175.392 174.600 0.081 0.000 1.304 271 S CA -0.128 58.098 58.200 0.042 0.000 1.185 271 S CB 0.856 64.087 63.200 0.052 0.000 1.104 271 S HN 0.245 nan 8.310 nan 0.000 0.475 272 A N 5.395 128.253 122.820 0.064 0.000 1.927 272 A HA -0.195 4.125 4.320 0.000 0.000 0.220 272 A C 2.108 179.782 177.584 0.150 0.000 1.185 272 A CA 2.277 54.378 52.037 0.107 0.000 0.639 272 A CB -0.887 18.157 19.000 0.073 0.000 0.820 272 A HN 1.025 nan 8.150 nan 0.000 0.451 273 M N -2.350 117.321 119.600 0.118 0.000 2.279 273 M HA -0.051 4.429 4.480 0.000 0.000 0.264 273 M C 1.337 177.740 176.300 0.173 0.000 1.062 273 M CA 1.909 57.286 55.300 0.130 0.000 1.099 273 M CB -0.311 32.350 32.600 0.102 0.000 1.394 273 M HN 0.219 nan 8.290 nan 0.000 0.426 274 M N -0.565 119.148 119.600 0.188 0.000 2.495 274 M HA 0.183 4.663 4.480 0.000 0.000 0.237 274 M C 0.071 176.585 176.300 0.356 0.000 1.131 274 M CA 0.403 55.874 55.300 0.285 0.000 1.032 274 M CB -1.535 31.202 32.600 0.228 0.000 1.513 274 M HN 0.314 nan 8.290 nan 0.000 0.488 275 H N 1.499 120.653 119.070 0.139 0.000 2.548 275 H HA 0.226 4.782 4.556 0.000 0.000 0.331 275 H C 0.031 175.386 175.328 0.046 0.000 1.093 275 H CA 0.690 56.782 56.048 0.073 0.000 1.367 275 H CB 0.586 30.383 29.762 0.058 0.000 1.455 275 H HN 0.202 nan 8.280 nan 0.000 0.519 276 Q N 1.565 121.011 119.800 -0.591 0.000 2.475 276 Q HA -0.234 4.106 4.340 0.000 0.000 0.280 276 Q C -0.571 175.342 176.000 -0.144 0.000 1.234 276 Q CA 0.330 55.890 55.803 -0.404 0.000 0.873 276 Q CB -0.890 27.636 28.738 -0.354 0.000 1.256 276 Q HN 0.677 nan 8.270 nan 0.000 0.475 277 Q N 0.564 120.299 119.800 -0.108 0.000 2.221 277 Q HA 0.458 4.798 4.340 0.000 0.000 0.242 277 Q C 0.370 176.424 176.000 0.090 0.000 0.940 277 Q CA -0.170 55.672 55.803 0.065 0.000 0.896 277 Q CB 1.265 30.175 28.738 0.286 0.000 1.226 277 Q HN 0.021 nan 8.270 nan 0.000 0.463 278 K N 0.927 121.454 120.400 0.211 0.000 2.313 278 K HA 0.533 4.853 4.320 0.000 0.000 0.235 278 K C -0.655 176.178 176.600 0.388 0.000 1.035 278 K CA -0.732 55.718 56.287 0.271 0.000 0.868 278 K CB 1.774 34.368 32.500 0.156 0.000 1.232 278 K HN 0.590 nan 8.250 nan 0.000 0.459 279 Q N 0.324 120.366 119.800 0.402 0.000 2.438 279 Q HA 0.445 4.785 4.340 0.000 0.000 0.272 279 Q C -2.147 174.013 176.000 0.266 0.000 0.994 279 Q CA -0.632 55.392 55.803 0.369 0.000 0.887 279 Q CB 2.354 31.411 28.738 0.532 0.000 1.432 279 Q HN 0.342 nan 8.270 nan 0.000 0.392 280 V N 4.226 124.233 119.914 0.155 0.000 2.709 280 V HA 0.683 4.803 4.120 0.000 0.000 0.308 280 V C -2.619 173.520 176.094 0.075 0.000 1.062 280 V CA -2.082 60.289 62.300 0.118 0.000 0.901 280 V CB 2.425 34.285 31.823 0.063 0.000 1.003 280 V HN 0.739 nan 8.190 nan 0.000 0.425 281 P HA 0.318 nan 4.420 nan 0.000 0.274 281 P C -1.321 175.983 177.300 0.006 0.000 1.256 281 P CA -0.317 62.776 63.100 -0.013 0.000 0.795 281 P CB 0.613 32.336 31.700 0.038 0.000 1.038 282 C N 2.693 121.988 119.300 -0.007 0.000 2.344 282 C HA 0.519 4.979 4.460 0.000 0.000 0.326 282 C C -0.987 174.038 174.990 0.057 0.000 1.201 282 C CA -0.581 58.447 59.018 0.018 0.000 1.410 282 C CB -1.264 26.471 27.740 -0.008 0.000 2.070 282 C HN 0.294 nan 8.230 nan 0.000 0.445 283 I N 5.939 126.539 120.570 0.051 0.000 2.330 283 I HA 0.343 4.513 4.170 0.000 0.000 0.289 283 I C 0.532 176.664 176.117 0.025 0.000 1.001 283 I CA 0.107 61.441 61.300 0.057 0.000 1.193 283 I CB 1.207 39.248 38.000 0.069 0.000 1.345 283 I HN 0.567 nan 8.210 nan 0.000 0.461 284 T N 4.670 119.230 114.554 0.010 0.000 2.770 284 T HA 0.367 4.717 4.350 0.000 0.000 0.283 284 T C 0.116 174.801 174.700 -0.026 0.000 0.988 284 T CA -0.461 61.627 62.100 -0.021 0.000 0.957 284 T CB 1.237 70.075 68.868 -0.051 0.000 0.930 284 T HN 0.606 nan 8.240 nan 0.000 0.443 285 S N 2.741 118.437 115.700 -0.007 0.000 2.532 285 S HA 0.574 5.044 4.470 0.000 0.000 0.299 285 S C 0.043 174.663 174.600 0.033 0.000 1.105 285 S CA -0.772 57.439 58.200 0.018 0.000 1.018 285 S CB 0.915 64.130 63.200 0.025 0.000 1.021 285 S HN 0.537 nan 8.310 nan 0.000 0.483 286 M N 4.307 123.953 119.600 0.077 0.000 2.412 286 M HA 0.432 4.912 4.480 0.000 0.000 0.315 286 M C -0.463 175.922 176.300 0.142 0.000 1.092 286 M CA 0.092 55.458 55.300 0.110 0.000 0.974 286 M CB 0.268 32.970 32.600 0.171 0.000 1.437 286 M HN 0.541 nan 8.290 nan 0.000 0.524 287 L N 0.934 122.237 121.223 0.134 0.000 2.513 287 L HA 0.054 4.394 4.340 0.000 0.000 0.272 287 L C 1.315 178.257 176.870 0.119 0.000 1.187 287 L CA 0.227 55.184 54.840 0.195 0.000 0.895 287 L CB 0.185 42.364 42.059 0.201 0.000 1.147 287 L HN 0.435 nan 8.230 nan 0.000 0.483 288 T N -0.177 114.453 114.554 0.126 0.000 3.060 288 T HA 0.218 4.568 4.350 0.000 0.000 0.249 288 T C 0.749 175.320 174.700 -0.216 0.000 1.079 288 T CA -0.148 61.942 62.100 -0.016 0.000 1.013 288 T CB 0.255 69.145 68.868 0.036 0.000 0.975 288 T HN 0.578 nan 8.240 nan 0.000 0.518 289 R N -0.337 119.894 120.500 -0.448 0.000 2.817 289 R HA 0.660 5.000 4.340 0.000 0.000 0.268 289 R C -1.200 174.775 176.300 -0.542 0.000 1.027 289 R CA -1.059 54.621 56.100 -0.701 0.000 0.928 289 R CB 1.399 30.991 30.300 -1.181 0.000 1.228 289 R HN 0.086 nan 8.270 nan 0.000 0.469 290 L N 1.551 122.470 121.223 -0.506 0.000 2.395 290 L HA 0.341 4.681 4.340 0.000 0.000 0.269 290 L C -0.571 176.288 176.870 -0.019 0.000 1.133 290 L CA -0.738 53.924 54.840 -0.298 0.000 0.812 290 L CB 0.742 42.465 42.059 -0.559 0.000 1.125 290 L HN 0.267 nan 8.230 nan 0.000 0.452 291 L N 4.220 125.513 121.223 0.116 0.000 2.318 291 L HA 0.511 4.851 4.340 0.000 0.000 0.277 291 L C -0.837 176.025 176.870 -0.013 0.000 1.008 291 L CA -0.186 54.737 54.840 0.138 0.000 0.846 291 L CB 1.423 43.503 42.059 0.035 0.000 1.220 291 L HN 0.218 nan 8.230 nan 0.000 0.423 292 V N 6.424 126.373 119.914 0.059 0.000 2.407 292 V HA 0.266 4.386 4.120 0.000 0.000 0.291 292 V C 0.760 176.843 176.094 -0.019 0.000 1.018 292 V CA -0.310 62.002 62.300 0.019 0.000 0.842 292 V CB 1.248 33.133 31.823 0.103 0.000 0.996 292 V HN 0.687 nan 8.190 nan 0.000 0.426 293 F N 3.286 123.296 119.950 0.100 0.000 2.134 293 F HA 0.174 4.701 4.527 0.000 0.000 0.299 293 F C 1.836 177.646 175.800 0.017 0.000 1.097 293 F CA 1.635 59.669 58.000 0.056 0.000 1.264 293 F CB -0.589 38.443 39.000 0.054 0.000 1.001 293 F HN 0.794 nan 8.300 nan 0.000 0.479 294 G N 0.118 109.031 108.800 0.189 0.000 2.645 294 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 294 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 294 G C -0.550 174.395 174.900 0.075 0.000 1.331 294 G CA -0.388 44.763 45.100 0.086 0.000 0.890 294 G HN 0.319 nan 8.290 nan 0.000 0.572 295 K N 0.510 120.928 120.400 0.029 0.000 2.324 295 K HA 0.467 4.787 4.320 0.000 0.000 0.253 295 K C 0.231 176.827 176.600 -0.006 0.000 0.932 295 K CA -1.112 55.178 56.287 0.005 0.000 0.799 295 K CB 2.326 34.822 32.500 -0.006 0.000 1.154 295 K HN 0.454 nan 8.250 nan 0.000 0.425 296 K N 0.000 120.387 120.400 -0.022 0.000 2.780 296 K HA 0.000 4.320 4.320 0.000 0.000 0.191 296 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 296 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543